Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12476. 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 09-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cycloh exane\product_initial_minimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.85168 -0.43721 -1.27476 C -1.33657 -0.43721 -1.27476 C -0.78464 0.97387 -1.27476 C -1.3343 1.7784 -0.1141 C -2.84943 1.77906 -0.11459 C -3.37392 0.35795 -0.13377 H 0.33396 0.93988 -1.21204 H -0.96402 -0.98285 -0.3682 H -0.96128 -0.98707 -2.17667 H -3.22436 -0.00418 -2.24014 H -3.22727 -1.49143 -1.21126 H -0.96177 1.34356 0.85051 H -0.95828 2.83254 -0.17609 H -3.10792 -0.14777 0.83155 H -1.05326 1.4795 -2.2393 C -6.04652 0.78702 0.59773 C -4.55972 0.79751 0.61562 C -3.97948 2.19809 0.59773 C -4.52914 3.00263 1.75839 C -6.04427 3.00329 1.7579 C -6.59707 1.59267 1.7566 H -4.18717 0.25187 1.52218 H -6.41921 1.22004 -0.36766 H -6.42211 -0.2672 0.66123 H -4.15661 2.56779 2.723 H -4.15312 4.05677 1.69639 H -6.41959 3.55272 2.66001 H -6.41612 3.54989 0.85158 H -6.33106 1.08695 2.72192 H -7.71562 1.62773 1.69167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.4856 estimate D2E/DX2 ! ! R3 R(1,10) 1.1218 estimate D2E/DX2 ! ! R4 R(1,11) 1.1209 estimate D2E/DX2 ! ! R5 R(2,3) 1.5152 estimate D2E/DX2 ! ! R6 R(2,8) 1.1218 estimate D2E/DX2 ! ! R7 R(2,9) 1.121 estimate D2E/DX2 ! ! R8 R(3,4) 1.5154 estimate D2E/DX2 ! ! R9 R(3,7) 1.1209 estimate D2E/DX2 ! ! R10 R(3,15) 1.1217 estimate D2E/DX2 ! ! R11 R(4,5) 1.5151 estimate D2E/DX2 ! ! R12 R(4,12) 1.1218 estimate D2E/DX2 ! ! R13 R(4,13) 1.1209 estimate D2E/DX2 ! ! R14 R(5,6) 1.5149 estimate D2E/DX2 ! ! R15 R(5,18) 1.4 estimate D2E/DX2 ! ! R16 R(6,14) 1.1218 estimate D2E/DX2 ! ! R17 R(6,17) 1.47 estimate D2E/DX2 ! ! R18 R(16,17) 1.4869 estimate D2E/DX2 ! ! R19 R(16,21) 1.515 estimate D2E/DX2 ! ! R20 R(16,23) 1.1218 estimate D2E/DX2 ! ! R21 R(16,24) 1.1209 estimate D2E/DX2 ! ! R22 R(17,18) 1.5161 estimate D2E/DX2 ! ! R23 R(17,22) 1.1218 estimate D2E/DX2 ! ! R24 R(18,19) 1.5154 estimate D2E/DX2 ! ! R25 R(19,20) 1.5151 estimate D2E/DX2 ! ! R26 R(19,25) 1.1218 estimate D2E/DX2 ! ! R27 R(19,26) 1.1209 estimate D2E/DX2 ! ! R28 R(20,21) 1.5151 estimate D2E/DX2 ! ! R29 R(20,27) 1.121 estimate D2E/DX2 ! ! R30 R(20,28) 1.1218 estimate D2E/DX2 ! ! R31 R(21,29) 1.1218 estimate D2E/DX2 ! ! R32 R(21,30) 1.121 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.5821 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4042 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.5772 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.7283 estimate D2E/DX2 ! ! A5 A(6,1,11) 110.0049 estimate D2E/DX2 ! ! A6 A(10,1,11) 107.4863 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.3968 estimate D2E/DX2 ! ! A9 A(1,2,9) 109.5595 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.3908 estimate D2E/DX2 ! ! A11 A(3,2,9) 109.5638 estimate D2E/DX2 ! ! A12 A(8,2,9) 107.4839 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.2413 estimate D2E/DX2 ! ! A14 A(2,3,7) 109.59 estimate D2E/DX2 ! ! A15 A(2,3,15) 109.4252 estimate D2E/DX2 ! ! A16 A(4,3,7) 109.586 estimate D2E/DX2 ! ! A17 A(4,3,15) 109.4158 estimate D2E/DX2 ! ! A18 A(7,3,15) 107.5042 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.4111 estimate D2E/DX2 ! ! A21 A(3,4,13) 109.5868 estimate D2E/DX2 ! ! A22 A(5,4,12) 109.4233 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.5746 estimate D2E/DX2 ! ! A24 A(12,4,13) 107.5 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.2313 estimate D2E/DX2 ! ! A26 A(4,5,18) 143.8182 estimate D2E/DX2 ! ! A27 A(6,5,18) 90.4443 estimate D2E/DX2 ! ! A28 A(1,6,5) 112.9624 estimate D2E/DX2 ! ! A29 A(1,6,14) 109.6494 estimate D2E/DX2 ! ! A30 A(1,6,17) 146.6344 estimate D2E/DX2 ! ! A31 A(5,6,14) 109.2635 estimate D2E/DX2 ! ! A32 A(5,6,17) 89.5602 estimate D2E/DX2 ! ! A33 A(14,6,17) 83.5348 estimate D2E/DX2 ! ! A34 A(17,16,21) 110.5126 estimate D2E/DX2 ! ! A35 A(17,16,23) 109.8664 estimate D2E/DX2 ! ! A36 A(17,16,24) 109.9377 estimate D2E/DX2 ! ! A37 A(21,16,23) 109.4074 estimate D2E/DX2 ! ! A38 A(21,16,24) 109.5749 estimate D2E/DX2 ! ! A39 A(23,16,24) 107.4863 estimate D2E/DX2 ! ! A40 A(6,17,16) 142.9721 estimate D2E/DX2 ! ! A41 A(6,17,18) 87.7935 estimate D2E/DX2 ! ! A42 A(6,17,22) 89.9222 estimate D2E/DX2 ! ! A43 A(16,17,18) 112.8954 estimate D2E/DX2 ! ! A44 A(16,17,22) 109.7774 estimate D2E/DX2 ! ! A45 A(18,17,22) 109.3763 estimate D2E/DX2 ! ! A46 A(5,18,17) 92.202 estimate D2E/DX2 ! ! A47 A(5,18,19) 147.2836 estimate D2E/DX2 ! ! A48 A(17,18,19) 110.0346 estimate D2E/DX2 ! ! A49 A(18,19,20) 111.2657 estimate D2E/DX2 ! ! A50 A(18,19,25) 109.4111 estimate D2E/DX2 ! ! A51 A(18,19,26) 109.5868 estimate D2E/DX2 ! ! A52 A(20,19,25) 109.4233 estimate D2E/DX2 ! ! A53 A(20,19,26) 109.5746 estimate D2E/DX2 ! ! A54 A(25,19,26) 107.5 estimate D2E/DX2 ! ! A55 A(19,20,21) 111.3744 estimate D2E/DX2 ! ! A56 A(19,20,27) 109.5589 estimate D2E/DX2 ! ! A57 A(19,20,28) 109.3871 estimate D2E/DX2 ! ! A58 A(21,20,27) 109.5649 estimate D2E/DX2 ! ! A59 A(21,20,28) 109.3914 estimate D2E/DX2 ! ! A60 A(27,20,28) 107.4801 estimate D2E/DX2 ! ! A61 A(16,21,20) 111.2962 estimate D2E/DX2 ! ! A62 A(16,21,29) 109.4108 estimate D2E/DX2 ! ! A63 A(16,21,30) 109.5686 estimate D2E/DX2 ! ! A64 A(20,21,29) 109.42 estimate D2E/DX2 ! ! A65 A(20,21,30) 109.5728 estimate D2E/DX2 ! ! A66 A(29,21,30) 107.4917 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1271 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 65.9155 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -176.4961 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 65.8411 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -173.1163 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -55.5279 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -176.5529 estimate D2E/DX2 ! ! D8 D(11,1,2,8) -55.5104 estimate D2E/DX2 ! ! D9 D(11,1,2,9) 62.0781 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.8919 estimate D2E/DX2 ! ! D11 D(2,1,6,14) -66.2315 estimate D2E/DX2 ! ! D12 D(2,1,6,17) -175.1861 estimate D2E/DX2 ! ! D13 D(10,1,6,5) -64.8836 estimate D2E/DX2 ! ! D14 D(10,1,6,14) 172.993 estimate D2E/DX2 ! ! D15 D(10,1,6,17) 64.0383 estimate D2E/DX2 ! ! D16 D(11,1,6,5) 177.0646 estimate D2E/DX2 ! ! D17 D(11,1,6,14) 54.9412 estimate D2E/DX2 ! ! D18 D(11,1,6,17) -54.0135 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D20 D(1,2,3,7) 176.5953 estimate D2E/DX2 ! ! D21 D(1,2,3,15) -65.7573 estimate D2E/DX2 ! ! D22 D(8,2,3,4) -65.7889 estimate D2E/DX2 ! ! D23 D(8,2,3,7) 55.5492 estimate D2E/DX2 ! ! D24 D(8,2,3,15) 173.1966 estimate D2E/DX2 ! ! D25 D(9,2,3,4) 176.6237 estimate D2E/DX2 ! ! D26 D(9,2,3,7) -62.0382 estimate D2E/DX2 ! ! D27 D(9,2,3,15) 55.6092 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D29 D(2,3,4,12) 65.7936 estimate D2E/DX2 ! ! D30 D(2,3,4,13) -176.5742 estimate D2E/DX2 ! ! D31 D(7,3,4,5) -176.5771 estimate D2E/DX2 ! ! D32 D(7,3,4,12) -55.5468 estimate D2E/DX2 ! ! D33 D(7,3,4,13) 62.0853 estimate D2E/DX2 ! ! D34 D(15,3,4,5) 65.7833 estimate D2E/DX2 ! ! D35 D(15,3,4,12) -173.1864 estimate D2E/DX2 ! ! D36 D(15,3,4,13) -55.5543 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 54.517 estimate D2E/DX2 ! ! D38 D(3,4,5,18) 175.708 estimate D2E/DX2 ! ! D39 D(12,4,5,6) -66.506 estimate D2E/DX2 ! ! D40 D(12,4,5,18) 54.6849 estimate D2E/DX2 ! ! D41 D(13,4,5,6) 175.8617 estimate D2E/DX2 ! ! D42 D(13,4,5,18) -62.9473 estimate D2E/DX2 ! ! D43 D(4,5,6,1) -55.7333 estimate D2E/DX2 ! ! D44 D(4,5,6,14) 66.6063 estimate D2E/DX2 ! ! D45 D(4,5,6,17) 149.6008 estimate D2E/DX2 ! ! D46 D(18,5,6,1) 154.5998 estimate D2E/DX2 ! ! D47 D(18,5,6,14) -83.0606 estimate D2E/DX2 ! ! D48 D(18,5,6,17) -0.066 estimate D2E/DX2 ! ! D49 D(4,5,18,17) -126.5479 estimate D2E/DX2 ! ! D50 D(4,5,18,19) 7.4141 estimate D2E/DX2 ! ! D51 D(6,5,18,17) 0.064 estimate D2E/DX2 ! ! D52 D(6,5,18,19) 134.0261 estimate D2E/DX2 ! ! D53 D(1,6,17,16) -7.6389 estimate D2E/DX2 ! ! D54 D(1,6,17,18) -134.183 estimate D2E/DX2 ! ! D55 D(1,6,17,22) 116.4225 estimate D2E/DX2 ! ! D56 D(5,6,17,16) 126.6051 estimate D2E/DX2 ! ! D57 D(5,6,17,18) 0.061 estimate D2E/DX2 ! ! D58 D(5,6,17,22) -109.3335 estimate D2E/DX2 ! ! D59 D(14,6,17,16) -123.9498 estimate D2E/DX2 ! ! D60 D(14,6,17,18) 109.5061 estimate D2E/DX2 ! ! D61 D(14,6,17,22) 0.1116 estimate D2E/DX2 ! ! D62 D(21,16,17,6) -175.6102 estimate D2E/DX2 ! ! D63 D(21,16,17,18) -56.2389 estimate D2E/DX2 ! ! D64 D(21,16,17,22) 66.0763 estimate D2E/DX2 ! ! D65 D(23,16,17,6) -54.7855 estimate D2E/DX2 ! ! D66 D(23,16,17,18) 64.5859 estimate D2E/DX2 ! ! D67 D(23,16,17,22) -173.0989 estimate D2E/DX2 ! ! D68 D(24,16,17,6) 63.3093 estimate D2E/DX2 ! ! D69 D(24,16,17,18) -177.3193 estimate D2E/DX2 ! ! D70 D(24,16,17,22) -55.0042 estimate D2E/DX2 ! ! D71 D(17,16,21,20) 55.148 estimate D2E/DX2 ! ! D72 D(17,16,21,29) -65.8977 estimate D2E/DX2 ! ! D73 D(17,16,21,30) 176.491 estimate D2E/DX2 ! ! D74 D(23,16,21,20) -65.9498 estimate D2E/DX2 ! ! D75 D(23,16,21,29) 173.0046 estimate D2E/DX2 ! ! D76 D(23,16,21,30) 55.3933 estimate D2E/DX2 ! ! D77 D(24,16,21,20) 176.4437 estimate D2E/DX2 ! ! D78 D(24,16,21,29) 55.3981 estimate D2E/DX2 ! ! D79 D(24,16,21,30) -62.2133 estimate D2E/DX2 ! ! D80 D(6,17,18,5) -0.066 estimate D2E/DX2 ! ! D81 D(6,17,18,19) -155.6036 estimate D2E/DX2 ! ! D82 D(16,17,18,5) -148.3853 estimate D2E/DX2 ! ! D83 D(16,17,18,19) 56.0771 estimate D2E/DX2 ! ! D84 D(22,17,18,5) 89.075 estimate D2E/DX2 ! ! D85 D(22,17,18,19) -66.4625 estimate D2E/DX2 ! ! D86 D(5,18,19,20) 175.3111 estimate D2E/DX2 ! ! D87 D(5,18,19,25) -63.6586 estimate D2E/DX2 ! ! D88 D(5,18,19,26) 53.9735 estimate D2E/DX2 ! ! D89 D(17,18,19,20) -54.6491 estimate D2E/DX2 ! ! D90 D(17,18,19,25) 66.3812 estimate D2E/DX2 ! ! D91 D(17,18,19,26) -175.9866 estimate D2E/DX2 ! ! D92 D(18,19,20,21) 55.2381 estimate D2E/DX2 ! ! D93 D(18,19,20,27) 176.6158 estimate D2E/DX2 ! ! D94 D(18,19,20,28) -65.8064 estimate D2E/DX2 ! ! D95 D(25,19,20,21) -65.785 estimate D2E/DX2 ! ! D96 D(25,19,20,27) 55.5927 estimate D2E/DX2 ! ! D97 D(25,19,20,28) 173.1705 estimate D2E/DX2 ! ! D98 D(26,19,20,21) 176.5828 estimate D2E/DX2 ! ! D99 D(26,19,20,27) -62.0395 estimate D2E/DX2 ! ! D100 D(26,19,20,28) 55.5383 estimate D2E/DX2 ! ! D101 D(19,20,21,16) -55.1527 estimate D2E/DX2 ! ! D102 D(19,20,21,29) 65.8876 estimate D2E/DX2 ! ! D103 D(19,20,21,30) -176.4932 estimate D2E/DX2 ! ! D104 D(27,20,21,16) -176.5268 estimate D2E/DX2 ! ! D105 D(27,20,21,29) -55.4866 estimate D2E/DX2 ! ! D106 D(27,20,21,30) 62.1326 estimate D2E/DX2 ! ! D107 D(28,20,21,16) 65.8893 estimate D2E/DX2 ! ! D108 D(28,20,21,29) -173.0704 estimate D2E/DX2 ! ! D109 D(28,20,21,30) -55.4512 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 180 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.851675 -0.437211 -1.274758 2 6 0 -1.336569 -0.437211 -1.274758 3 6 0 -0.784638 0.973867 -1.274758 4 6 0 -1.334301 1.778404 -0.114097 5 6 0 -2.849426 1.779065 -0.114586 6 6 0 -3.373921 0.357952 -0.133770 7 1 0 0.333961 0.939876 -1.212044 8 1 0 -0.964020 -0.982845 -0.368196 9 1 0 -0.961275 -0.987070 -2.176668 10 1 0 -3.224363 -0.004182 -2.240143 11 1 0 -3.227272 -1.491431 -1.211256 12 1 0 -0.961766 1.343559 0.850514 13 1 0 -0.958278 2.832541 -0.176092 14 1 0 -3.107917 -0.147770 0.831545 15 1 0 -1.053256 1.479500 -2.239304 16 6 0 -6.046517 0.787016 0.597729 17 6 0 -4.559716 0.797508 0.615617 18 6 0 -3.979480 2.198094 0.597729 19 6 0 -4.529143 3.002631 1.758390 20 6 0 -6.044268 3.003292 1.757901 21 6 0 -6.597068 1.592671 1.756605 22 1 0 -4.187167 0.251874 1.522179 23 1 0 -6.419205 1.220045 -0.367656 24 1 0 -6.422114 -0.267204 0.661231 25 1 0 -4.156608 2.567786 2.723001 26 1 0 -4.153120 4.056768 1.696395 27 1 0 -6.419588 3.552720 2.660015 28 1 0 -6.416123 3.549893 0.851578 29 1 0 -6.331064 1.086949 2.721920 30 1 0 -7.715616 1.627732 1.691667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.502755 1.515180 0.000000 4 C 2.925493 2.501217 1.515435 0.000000 5 C 2.501576 2.923459 2.501538 1.515125 0.000000 6 C 1.485557 2.466767 2.895789 2.485583 1.514934 7 H 3.471106 2.165865 1.120871 2.166037 3.470246 8 H 2.163981 1.121768 2.163967 2.797529 3.353688 9 H 2.165502 1.120996 2.165621 3.470042 3.933039 10 H 1.121775 2.164081 2.800144 3.357085 2.799739 11 H 1.120931 2.165680 3.471050 3.934326 3.470100 12 H 3.355545 2.797928 2.164446 1.121761 2.164334 13 H 3.934882 3.470079 2.166076 1.120911 2.165649 14 H 2.141483 2.767302 3.330497 2.783900 2.162100 15 H 2.799722 2.164347 1.121681 2.164448 2.798284 16 C 3.900251 5.214264 5.588246 4.867703 3.422418 17 C 2.831157 3.935318 4.225616 3.449339 2.102794 18 C 3.423884 4.175646 3.900251 2.771247 1.400000 19 C 4.883277 5.587936 5.228498 3.900251 2.797606 20 C 5.588088 6.572405 6.401507 5.214261 3.900251 21 C 5.228532 6.401752 6.584559 5.588447 4.192961 22 H 3.175096 4.052604 4.463332 3.625815 2.607846 23 H 4.036905 5.422409 5.712424 5.121749 3.622136 24 H 4.065094 5.444238 6.088468 5.538185 4.189655 25 H 5.168649 5.741490 5.467434 4.078929 3.222220 26 H 5.542324 6.079190 5.447816 4.051489 3.188605 27 H 6.643191 7.565651 7.340680 6.058386 4.856987 28 H 5.755310 6.798542 6.547583 5.467689 4.097637 29 H 5.513859 6.575825 6.837329 5.786946 4.543852 30 H 6.059834 7.331842 7.567409 6.633601 5.192808 6 7 8 9 10 6 C 0.000000 7 H 3.905086 0.000000 8 H 2.767727 2.468540 0.000000 9 H 3.435604 2.514211 1.808479 0.000000 10 H 2.142502 3.822290 3.093722 2.468130 0.000000 11 H 2.145390 4.312034 2.468141 2.514188 1.808460 12 H 2.785449 2.469011 2.626293 3.820427 4.060531 13 H 3.458427 2.515007 3.820223 4.311814 4.176415 14 H 1.121760 4.147982 2.594807 3.789702 3.077246 15 H 3.328157 1.808543 3.093889 2.469079 2.629642 16 C 2.803918 6.633939 5.467833 6.058411 4.079714 17 C 1.470000 5.225772 4.131171 4.891866 3.252881 18 C 2.070728 4.843982 4.488249 5.191542 3.670659 19 C 3.450961 6.060381 5.754693 6.643198 5.170265 20 C 4.207968 7.332126 6.798419 7.565754 5.742919 21 C 3.935318 7.568235 6.548228 7.340835 5.468004 22 H 1.847914 5.328219 3.935318 5.061900 3.891994 23 H 3.173588 6.811515 5.883177 6.158968 3.900251 24 H 3.211593 7.114123 5.600237 6.196180 4.325825 25 H 3.695552 6.188690 5.688154 6.844991 5.667177 26 H 4.199749 6.189340 6.311148 7.115391 5.731512 27 H 5.223779 8.211591 7.713925 8.590482 6.846354 28 H 4.518229 7.525580 7.194372 7.714251 5.690125 29 H 4.175056 7.740818 6.529780 7.558595 5.955185 30 H 4.877999 8.584892 7.526101 8.211110 6.188184 11 12 13 14 15 11 H 0.000000 12 H 4.173797 0.000000 13 H 4.991656 1.808590 0.000000 14 H 2.448000 2.613501 3.810320 0.000000 15 H 3.822258 3.094160 2.469126 4.037295 0.000000 16 C 4.051159 5.121361 5.538335 3.092550 5.784544 17 C 3.217470 3.646724 4.211712 1.745823 4.572849 18 C 4.177420 3.146542 3.182607 2.513438 4.138589 19 C 5.541684 4.037690 4.064754 3.578261 5.512103 20 C 6.078971 5.423089 5.443967 4.405620 6.573415 21 C 5.447514 5.713115 6.088395 4.007374 6.834760 22 H 3.381150 3.470752 4.468746 1.342189 5.047496 23 H 4.272259 5.593106 5.697242 3.778046 5.688918 24 H 3.900251 5.696120 6.337431 3.320719 6.347339 25 H 5.728812 3.900251 4.324829 3.471542 5.953119 26 H 6.331993 4.273378 3.900251 4.417981 5.633932 27 H 7.114849 6.159749 6.195811 5.291890 7.556394 28 H 6.311814 5.883700 5.599890 4.961587 6.526900 29 H 5.634842 5.691869 6.349204 3.935318 7.254178 30 H 6.188810 6.811959 7.113488 5.012296 7.737024 16 17 18 19 20 16 C 0.000000 17 C 1.486946 0.000000 18 C 2.502755 1.516125 0.000000 19 C 2.925493 2.483834 1.515435 0.000000 20 C 2.501576 2.893819 2.501538 1.515125 0.000000 21 C 1.514985 2.466767 2.925970 2.502859 1.515071 22 H 2.144334 1.121768 2.164605 2.781979 3.327866 23 H 1.121775 2.145475 2.800144 3.357085 2.799739 24 H 1.120931 2.145744 3.471050 3.934326 3.470100 25 H 3.355545 2.781627 2.164446 1.121761 2.164334 26 H 3.934882 3.457770 2.166076 1.120911 2.165649 27 H 3.470061 3.902548 3.470182 2.165481 1.120958 28 H 2.799024 3.328295 2.798040 2.163908 1.121816 29 H 2.164050 2.767302 3.358091 2.800919 2.164245 30 H 2.165501 3.436111 3.934555 3.471082 2.165631 21 22 23 24 25 21 C 0.000000 22 H 2.767727 0.000000 23 H 2.164017 3.080718 0.000000 24 H 2.165546 2.450645 1.808460 0.000000 25 H 2.800110 2.608899 4.060531 4.173797 0.000000 26 H 3.471063 3.809032 4.176415 4.991656 1.808590 27 H 2.165512 4.144147 3.822063 4.311260 2.468834 28 H 2.163916 4.036692 2.629588 3.821845 3.093892 29 H 1.121760 2.594807 3.093697 2.467480 2.630806 30 H 1.120980 3.790998 2.467327 2.515100 3.822812 26 27 28 29 30 26 H 0.000000 27 H 2.513863 0.000000 28 H 2.468161 1.808443 0.000000 29 H 3.822953 2.468136 3.093785 0.000000 30 H 4.311800 2.514551 2.467617 1.808550 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.954342 -1.431426 -0.248480 2 6 0 3.197557 -0.702006 0.218327 3 6 0 3.204980 0.736430 -0.257712 4 6 0 1.946928 1.463614 0.172465 5 6 0 0.703721 0.734598 -0.295059 6 6 0 0.731120 -0.704312 0.178031 7 1 0 4.103690 1.264172 0.154793 8 1 0 3.243533 -0.723693 1.338943 9 1 0 4.108839 -1.229433 -0.166404 10 1 0 1.971828 -1.519769 -1.366634 11 1 0 1.948695 -2.470711 0.171450 12 1 0 1.930258 1.550158 1.290758 13 1 0 1.952232 2.503454 -0.246039 14 1 0 0.649076 -0.727763 1.296541 15 1 0 3.284540 0.758763 -1.376345 16 6 0 -1.945873 -1.430719 -0.231843 17 6 0 -0.737719 -0.701226 0.236356 18 6 0 -0.695235 0.737138 -0.241076 19 6 0 -1.953288 1.464321 0.189101 20 6 0 -3.196494 0.735305 -0.278422 21 6 0 -3.204157 -0.703531 0.196059 22 1 0 -0.691743 -0.722912 1.356972 23 1 0 -1.928387 -1.519062 -1.349997 24 1 0 -1.951520 -2.470004 0.188086 25 1 0 -1.969957 1.550866 1.307394 26 1 0 -1.947983 2.504162 -0.229402 27 1 0 -4.107759 1.262417 0.106668 28 1 0 -3.242320 0.758196 -1.399068 29 1 0 -3.286200 -0.726982 1.314569 30 1 0 -4.102103 -1.230978 -0.218774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2935193 0.5825335 0.4879415 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.693170527232 -2.705003892362 -0.469558352937 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 6.042506719119 -1.326600017768 0.412579135128 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 6.056533790104 1.391651491577 -0.487005098888 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.679159849024 2.765829518576 0.325910916454 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.329840178811 1.388189169559 -0.557580172257 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.381616111205 -1.330956349050 0.336429410043 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 7.754850758533 2.388938756352 0.292515665033 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.129389378562 -1.367581635359 2.530236080252 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 7.764581298433 -2.323290742615 -0.314457086451 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 3.726215102252 -2.871947704881 -2.582563233139 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 3.682499387973 -4.668967404587 0.323993392245 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 3.647658333801 2.929374821833 2.439178271856 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 3.689184104027 4.730843186008 -0.464946122490 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 1.226575658944 -1.375273129502 2.450107098131 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 6.206881610236 1.433854975092 -2.600915867490 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 34 - 37 -3.677167790251 -2.703667288175 -0.438120078737 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 -1.394087739125 -1.325124209748 0.446648345273 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C18 Shell 18 SP 6 bf 42 - 45 -1.313804527378 1.392988095764 -0.455566824688 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 46 - 49 -3.691178468458 2.767166122763 0.357349190654 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C20 Shell 20 SP 6 bf 50 - 53 -6.040498138671 1.389525773745 -0.526141898057 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 54 - 57 -6.054978353005 -1.329480525325 0.370498611535 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -1.307205079682 -1.366105827339 2.564305290397 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 59 - 59 -3.644123215230 -2.870611100694 -2.551124958940 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 60 - 60 -3.687838929510 -4.667630800400 0.355431666445 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H25 Shell 25 S 6 bf 61 - 61 -3.722679983682 2.930711426020 2.470616546056 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H26 Shell 26 S 6 bf 62 - 62 -3.681154213455 4.732179790195 -0.433507848290 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 63 - 63 -7.762539602798 2.385623292030 0.201573588870 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H28 Shell 28 S 6 bf 64 - 64 -6.127096760038 1.432783217968 -2.643854835786 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H29 Shell 29 S 6 bf 65 - 65 -6.210018805266 -1.373797305777 2.484176299623 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 -7.751851994746 -2.326211151688 -0.413423047470 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.4290517305 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.126158903662 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0029 ********************************************************************** 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) (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) (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 -- -1.15674 -1.07297 -1.02569 -0.95098 -0.93514 Alpha occ. eigenvalues -- -0.86546 -0.80624 -0.80162 -0.72078 -0.72032 Alpha occ. eigenvalues -- -0.68400 -0.61665 -0.60474 -0.57445 -0.54946 Alpha occ. eigenvalues -- -0.53753 -0.52784 -0.52416 -0.50579 -0.50319 Alpha occ. eigenvalues -- -0.47520 -0.47333 -0.46427 -0.45069 -0.43949 Alpha occ. eigenvalues -- -0.43795 -0.41784 -0.41517 -0.40256 -0.38677 Alpha occ. eigenvalues -- -0.37115 -0.35733 -0.31641 Alpha virt. eigenvalues -- 0.03920 0.13134 0.13395 0.15070 0.15990 Alpha virt. eigenvalues -- 0.16255 0.16394 0.16829 0.17015 0.17593 Alpha virt. eigenvalues -- 0.17760 0.18659 0.18789 0.19401 0.20554 Alpha virt. eigenvalues -- 0.21176 0.21335 0.21479 0.21734 0.22008 Alpha virt. eigenvalues -- 0.22127 0.22228 0.22488 0.22777 0.23293 Alpha virt. eigenvalues -- 0.23724 0.23787 0.23913 0.23953 0.24300 Alpha virt. eigenvalues -- 0.24377 0.24413 0.25379 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15674 -1.07297 -1.02569 -0.95098 -0.93514 1 1 C 1S 0.16780 -0.26119 0.16915 -0.31225 -0.33525 2 1PX -0.05091 -0.02971 0.09864 -0.00586 -0.01498 3 1PY 0.05837 -0.06973 0.03496 0.01160 0.00662 4 1PZ 0.02840 -0.02709 0.00928 -0.02751 -0.02385 5 2 C 1S 0.11104 -0.30255 0.32832 -0.16871 -0.16422 6 1PX -0.04646 0.05864 -0.02020 0.05169 0.06327 7 1PY 0.01210 -0.04050 0.05410 0.10134 0.12622 8 1PZ -0.00794 0.02898 -0.03169 0.01118 0.01070 9 3 C 1S 0.09679 -0.29585 0.34119 0.14316 0.20888 10 1PX -0.03770 0.05587 -0.02706 -0.05864 -0.05481 11 1PY -0.01946 0.04383 -0.04599 0.10471 0.11696 12 1PZ 0.01339 -0.03022 0.03023 0.01104 0.01408 13 4 C 1S 0.13336 -0.24899 0.19858 0.32709 0.33745 14 1PX -0.03598 -0.03390 0.09488 -0.01743 0.03746 15 1PY -0.05718 0.06787 -0.03379 0.00354 0.00886 16 1PZ -0.00351 0.01828 -0.01679 -0.01670 -0.01638 17 5 C 1S 0.33697 -0.13492 -0.10498 0.24011 0.09171 18 1PX -0.08462 -0.11024 0.13668 -0.00662 0.08716 19 1PY -0.12027 0.01564 0.07258 0.09314 0.07381 20 1PZ 0.07486 -0.02711 -0.01852 0.03661 0.01874 21 6 C 1S 0.43340 -0.15425 -0.14769 -0.12932 -0.12265 22 1PX -0.10263 -0.12038 0.14818 -0.05124 -0.10070 23 1PY 0.09118 -0.01109 -0.05622 0.14515 0.07561 24 1PZ 0.01706 0.01572 -0.02130 -0.00961 0.01400 25 7 H 1S 0.02943 -0.10861 0.13838 0.06785 0.10200 26 8 H 1S 0.04956 -0.12283 0.13086 -0.06875 -0.06635 27 9 H 1S 0.03297 -0.11030 0.13304 -0.08038 -0.07933 28 10 H 1S 0.06287 -0.10221 0.07113 -0.12362 -0.13465 29 11 H 1S 0.05912 -0.09149 0.06137 -0.15053 -0.15668 30 12 H 1S 0.06278 -0.10235 0.07899 0.13754 0.14090 31 13 H 1S 0.03855 -0.08532 0.07734 0.15154 0.15735 32 14 H 1S 0.22099 -0.05491 -0.07879 -0.07038 -0.04126 33 15 H 1S 0.03794 -0.11755 0.13704 0.05613 0.08322 34 16 C 1S 0.17201 0.26365 0.16240 -0.31581 0.33076 35 1PX 0.05180 -0.03168 -0.09986 0.00542 -0.01766 36 1PY 0.05936 0.07004 0.03381 0.01185 -0.00670 37 1PZ 0.02855 0.02680 0.00734 -0.02772 0.02321 38 17 C 1S 0.43647 0.15301 -0.15072 -0.13319 0.11577 39 1PX 0.10221 -0.12152 -0.14603 0.05201 -0.10057 40 1PY 0.08897 0.00891 -0.05434 0.14514 -0.07489 41 1PZ 0.00451 -0.01763 -0.01514 -0.00698 -0.01667 42 18 C 1S 0.34152 0.12876 -0.10833 0.24196 -0.09115 43 1PX 0.08574 -0.11571 -0.13660 0.00605 0.08843 44 1PY -0.12425 -0.01488 0.07547 0.09445 -0.07033 45 1PZ 0.06614 0.02474 -0.01469 0.02952 -0.01753 46 19 C 1S 0.13138 0.24985 0.19856 0.33097 -0.33382 47 1PX 0.03533 -0.03482 -0.09326 0.01561 0.03602 48 1PY -0.05718 -0.06818 -0.03323 0.00349 -0.00836 49 1PZ -0.00384 -0.01927 -0.01834 -0.01774 0.01705 50 20 C 1S 0.09716 0.29916 0.33853 0.14967 -0.20467 51 1PX 0.03729 0.05499 0.02570 0.05855 -0.05419 52 1PY -0.01993 -0.04446 -0.04490 0.10569 -0.11660 53 1PZ 0.01406 0.03214 0.03108 0.01294 -0.01542 54 21 C 1S 0.11194 0.30625 0.32428 -0.16728 0.16529 55 1PX 0.04722 0.05994 0.02009 -0.05325 0.06238 56 1PY 0.01191 0.04096 0.05435 0.10343 -0.12437 57 1PZ -0.00715 -0.02735 -0.03006 0.00927 -0.00880 58 22 H 1S 0.21180 0.05611 -0.07357 -0.07035 0.03839 59 23 H 1S 0.06546 0.10291 0.06754 -0.12496 0.13267 60 24 H 1S 0.06021 0.09251 0.05908 -0.15222 0.15460 61 25 H 1S 0.06113 0.10275 0.07964 0.13845 -0.13955 62 26 H 1S 0.03803 0.08557 0.07733 0.15363 -0.15543 63 27 H 1S 0.02942 0.10993 0.13756 0.07086 -0.09997 64 28 H 1S 0.03840 0.11885 0.13570 0.05900 -0.08154 65 29 H 1S 0.04946 0.12430 0.12957 -0.06830 0.06687 66 30 H 1S 0.03338 0.11175 0.13139 -0.07969 0.07988 6 7 8 9 10 O O O O O Eigenvalues -- -0.86546 -0.80624 -0.80162 -0.72078 -0.72032 1 1 C 1S 0.15890 0.27471 0.07054 -0.08899 0.15019 2 1PX -0.13828 -0.06655 0.14698 0.05014 -0.18740 3 1PY 0.00589 -0.06373 0.00681 0.00177 -0.01908 4 1PZ 0.00265 -0.01720 -0.04302 0.12113 -0.11222 5 2 C 1S -0.26528 -0.19183 0.18063 0.11714 -0.30866 6 1PX -0.11760 -0.14061 0.00358 0.02722 -0.07436 7 1PY -0.07697 -0.11310 -0.09847 -0.04514 0.13791 8 1PZ 0.00799 -0.00966 -0.00949 0.10613 -0.15373 9 3 C 1S -0.24604 -0.18810 -0.16975 -0.12287 0.31854 10 1PX -0.12041 -0.14012 -0.00494 -0.02483 0.08322 11 1PY 0.09057 0.11444 -0.11161 -0.02550 0.11761 12 1PZ -0.00755 0.00207 -0.00057 0.09323 -0.14893 13 4 C 1S 0.19226 0.27474 -0.05302 0.08376 -0.17633 14 1PX -0.13087 -0.06291 -0.16861 -0.03268 0.17736 15 1PY -0.00018 0.06823 -0.02136 0.04328 -0.05375 16 1PZ 0.00272 0.01505 -0.01924 0.09396 -0.11280 17 5 C 1S 0.20905 -0.01253 0.35403 -0.12036 -0.05914 18 1PX 0.12979 0.14749 -0.17110 0.05802 -0.08842 19 1PY -0.01668 0.11237 0.06745 0.06924 -0.10438 20 1PZ 0.04112 0.01283 -0.02849 0.09656 -0.06651 21 6 C 1S 0.21342 -0.00940 -0.21392 0.01519 0.11346 22 1PX 0.13366 0.15289 0.08976 -0.01878 0.08345 23 1PY 0.02319 -0.11875 0.16290 -0.02778 -0.06572 24 1PZ -0.02587 -0.03427 -0.16371 0.21430 -0.10332 25 7 H 1S -0.14094 -0.11661 -0.10704 -0.05474 0.18494 26 8 H 1S -0.11428 -0.09172 0.07258 0.12146 -0.23695 27 9 H 1S -0.15239 -0.11817 0.11032 0.05706 -0.18323 28 10 H 1S 0.06458 0.13144 0.05632 -0.11333 0.13509 29 11 H 1S 0.06721 0.15233 0.01812 -0.01454 0.05364 30 12 H 1S 0.08665 0.13309 -0.03448 0.10036 -0.15496 31 13 H 1S 0.08298 0.15463 -0.02999 0.04042 -0.08304 32 14 H 1S 0.06722 -0.02115 -0.21895 0.16646 -0.02749 33 15 H 1S -0.10777 -0.08703 -0.07392 -0.11383 0.23703 34 16 C 1S -0.15290 0.27197 0.08604 -0.18450 -0.06947 35 1PX -0.14386 0.06362 -0.14164 -0.14365 -0.12874 36 1PY -0.00545 -0.06393 0.00360 0.03005 0.01254 37 1PZ -0.01075 -0.01237 -0.04730 0.16741 0.01718 38 17 C 1S -0.22257 -0.01154 -0.21690 -0.01798 -0.10797 39 1PX 0.12912 -0.15111 -0.10015 0.06053 0.05758 40 1PY -0.01645 -0.11696 0.15755 0.03107 0.07029 41 1PZ 0.01483 -0.02937 -0.16078 0.24132 -0.03821 42 18 C 1S -0.18973 -0.01642 0.36084 -0.04665 0.11371 43 1PX 0.14664 -0.14595 0.16218 -0.10093 -0.04297 44 1PY 0.01597 0.11481 0.07370 0.09890 0.04631 45 1PZ -0.04558 0.01580 -0.04173 0.12751 -0.00088 46 19 C 1S -0.20218 0.27145 -0.03488 0.14722 0.10210 47 1PX -0.12550 0.06269 0.17285 0.12963 0.12583 48 1PY -0.00133 0.06797 -0.01720 0.04895 0.02184 49 1PZ -0.00889 0.01907 -0.01701 0.14503 0.04421 50 20 C 1S 0.24116 -0.18830 -0.18160 -0.27435 -0.19488 51 1PX -0.12297 0.13811 0.01552 0.05458 0.05463 52 1PY -0.09697 0.11202 -0.10324 -0.10087 -0.08060 53 1PZ 0.00250 0.00770 -0.00107 0.16431 0.07147 54 21 C 1S 0.27525 -0.18580 0.16609 0.27961 0.18653 55 1PX -0.11767 0.13922 0.00671 -0.07801 -0.04622 56 1PY 0.07343 -0.11350 -0.10542 -0.10089 -0.09071 57 1PZ -0.01335 -0.00388 -0.00986 0.17711 0.06396 58 22 H 1S -0.08283 -0.01658 -0.21287 0.16461 -0.07455 59 23 H 1S -0.05982 0.12869 0.06310 -0.18745 -0.04357 60 24 H 1S -0.06561 0.15186 0.02659 -0.06219 -0.03374 61 25 H 1S -0.09251 0.13290 -0.02787 0.15997 0.07323 62 26 H 1S -0.08744 0.15249 -0.01921 0.06096 0.04829 63 27 H 1S 0.13801 -0.11626 -0.11507 -0.14610 -0.12285 64 28 H 1S 0.10650 -0.08793 -0.07881 -0.22582 -0.13169 65 29 H 1S 0.11758 -0.08808 0.06583 0.24107 0.12516 66 30 H 1S 0.15819 -0.11485 0.10117 0.15302 0.11809 11 12 13 14 15 O O O O O Eigenvalues -- -0.68400 -0.61665 -0.60474 -0.57445 -0.54946 1 1 C 1S -0.20853 0.01333 -0.03901 0.01567 0.06055 2 1PX -0.11091 0.14929 -0.05664 -0.11093 -0.07837 3 1PY 0.21350 0.02518 0.26724 -0.04552 -0.07705 4 1PZ 0.09268 -0.20073 0.02433 -0.05588 0.23777 5 2 C 1S 0.05480 0.01178 0.01376 0.00865 -0.06893 6 1PX 0.02491 0.01250 -0.17913 0.07465 -0.16102 7 1PY 0.14173 -0.04498 0.14751 0.02983 0.10081 8 1PZ 0.05546 -0.23908 0.03409 0.17200 0.23064 9 3 C 1S 0.02201 -0.00656 -0.02258 -0.02832 0.08942 10 1PX 0.01753 -0.06323 -0.19519 0.08239 0.06387 11 1PY -0.13493 -0.11758 -0.12293 0.09693 0.07782 12 1PZ 0.01828 -0.22494 0.08772 0.26798 0.12368 13 4 C 1S -0.15601 -0.02503 -0.00124 0.03292 -0.08974 14 1PX -0.09158 -0.18187 0.02115 0.15703 0.00995 15 1PY -0.19473 -0.09427 -0.23555 0.08662 -0.12975 16 1PZ -0.02370 -0.19728 0.03825 0.21379 -0.00501 17 5 C 1S 0.17593 0.19736 -0.03909 -0.05703 0.14048 18 1PX 0.09974 0.14485 0.22132 -0.12019 -0.14483 19 1PY -0.13162 0.04664 -0.16464 -0.17365 0.12974 20 1PZ 0.04348 -0.02149 0.03242 -0.03993 -0.01596 21 6 C 1S 0.24442 -0.13961 0.05261 0.05455 -0.09379 22 1PX 0.09601 -0.06402 0.19836 -0.07237 0.21249 23 1PY 0.13110 0.11908 0.10673 -0.00641 -0.05080 24 1PZ 0.03212 -0.09994 -0.10456 -0.26325 0.09941 25 7 H 1S -0.01760 -0.12714 -0.13427 0.13113 0.13822 26 8 H 1S 0.05678 -0.15385 0.01845 0.12225 0.12066 27 9 H 1S -0.01656 0.07956 -0.14601 -0.00351 -0.21558 28 10 H 1S -0.16228 0.13704 -0.05162 0.04293 -0.13084 29 11 H 1S -0.19658 -0.05693 -0.17886 0.02233 0.14216 30 12 H 1S -0.09226 -0.14654 0.00984 0.16097 -0.05019 31 13 H 1S -0.17749 -0.02290 -0.15599 0.01690 -0.12639 32 14 H 1S 0.11190 -0.11157 -0.06284 -0.18606 0.03900 33 15 H 1S -0.00565 0.13972 -0.08126 -0.18552 -0.04049 34 16 C 1S 0.19230 -0.01657 -0.03345 0.01530 0.05206 35 1PX -0.11073 0.14817 0.03671 0.12465 0.06400 36 1PY -0.21461 0.00241 0.26483 -0.02610 -0.09436 37 1PZ -0.07758 0.21520 0.00591 -0.04694 0.28289 38 17 C 1S -0.23534 0.14123 0.03319 0.04676 -0.07899 39 1PX 0.11144 -0.10379 -0.19086 0.05560 -0.21217 40 1PY -0.14334 -0.10473 0.11764 -0.00982 -0.05724 41 1PZ -0.01145 0.10292 -0.10730 -0.27914 0.13448 42 18 C 1S -0.19869 -0.18676 -0.02694 -0.06267 0.15352 43 1PX 0.09295 0.12546 -0.23197 0.11914 0.13361 44 1PY 0.13522 -0.05591 -0.15607 -0.17893 0.14634 45 1PZ -0.03771 0.02235 0.03999 -0.04285 -0.03110 46 19 C 1S 0.17382 0.01704 -0.00516 0.03118 -0.09005 47 1PX -0.09486 -0.18307 -0.00361 -0.17475 0.00969 48 1PY 0.20701 0.06475 -0.24360 0.07001 -0.10347 49 1PZ 0.03816 0.18474 0.02248 0.21992 -0.06545 50 20 C 1S -0.04087 0.00968 -0.01952 -0.02710 0.08735 51 1PX 0.02161 -0.05376 0.19634 -0.07942 -0.07162 52 1PY 0.13458 0.10483 -0.13291 0.09115 0.09602 53 1PZ 0.00265 0.22225 0.06655 0.28905 0.06872 54 21 C 1S -0.03550 -0.01555 0.01090 0.00876 -0.06604 55 1PX 0.01778 0.02710 0.17967 -0.06273 0.13891 56 1PY -0.14845 0.06077 0.14133 0.04922 0.06444 57 1PZ -0.03313 0.24028 0.00985 0.18676 0.23922 58 22 H 1S -0.09672 0.12130 -0.06761 -0.19498 0.06765 59 23 H 1S 0.14340 -0.14627 -0.03585 0.03787 -0.16188 60 24 H 1S 0.19393 0.04093 -0.17938 0.01093 0.16058 61 25 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0.21734 0.21776 0.04304 0.08953 30 12 H 1S 0.15699 -0.01630 0.00418 -0.00705 0.00793 31 13 H 1S -0.15804 -0.03917 -0.28544 0.12534 0.22452 32 14 H 1S -0.01797 0.11814 0.05951 -0.05947 0.02906 33 15 H 1S 0.04663 -0.11493 0.04817 -0.08776 -0.17366 34 16 C 1S 0.07084 0.05868 0.03744 -0.09726 0.03367 35 1PX 0.02284 0.04349 -0.00113 -0.13848 0.07578 36 1PY 0.28053 0.22384 -0.17847 0.02160 -0.04180 37 1PZ -0.06458 0.00070 0.11410 -0.04245 0.05360 38 17 C 1S -0.12440 -0.20431 0.01227 0.10015 -0.00210 39 1PX 0.10759 0.10708 -0.07739 -0.06337 0.01992 40 1PY -0.03739 -0.04955 -0.01055 -0.05149 0.05727 41 1PZ 0.04991 -0.01468 0.05250 -0.01670 0.05904 42 18 C 1S 0.08863 0.11889 0.16088 0.05019 -0.07099 43 1PX -0.04736 -0.09819 0.33737 -0.02557 -0.04813 44 1PY -0.04966 -0.06215 0.01387 0.08310 -0.05578 45 1PZ 0.00908 0.04494 -0.06979 0.01311 -0.03071 46 19 C 1S -0.06377 -0.07121 -0.06476 -0.12169 0.07700 47 1PX 0.00172 -0.03880 0.03050 -0.11894 0.07448 48 1PY 0.00798 0.12402 -0.30261 -0.13195 0.09090 49 1PZ 0.18282 0.02040 0.08842 0.10193 -0.03276 50 20 C 1S 0.03381 0.02837 -0.00551 -0.14749 0.07377 51 1PX 0.20248 0.15593 -0.07527 0.19873 -0.09051 52 1PY -0.10004 -0.10459 0.10565 -0.13723 0.07956 53 1PZ -0.06282 -0.04676 -0.03090 -0.27424 0.14675 54 21 C 1S -0.11194 -0.08233 0.03527 -0.09661 0.06105 55 1PX -0.25291 -0.13249 -0.01084 0.14405 -0.08222 56 1PY -0.12704 -0.07269 0.04533 0.16677 -0.09424 57 1PZ -0.21399 -0.03074 -0.13854 0.22997 -0.15399 58 22 H 1S 0.04662 0.10506 -0.07793 -0.03845 -0.04823 59 23 H 1S -0.11366 -0.03624 0.08368 0.03003 0.02698 60 24 H 1S 0.22176 0.14894 -0.22224 0.09790 -0.07675 61 25 H 1S -0.13616 0.01985 -0.02738 -0.00906 -0.02155 62 26 H 1S 0.11407 -0.04559 0.33155 0.22508 -0.13809 63 27 H 1S 0.19191 0.15383 -0.08582 0.38858 -0.19363 64 28 H 1S -0.08778 -0.06705 -0.03046 -0.16527 0.09045 65 29 H 1S 0.27708 0.07669 0.10779 -0.14758 0.10200 66 30 H 1S -0.25019 -0.08124 -0.06423 0.31776 -0.19325 56 57 58 59 60 V V V V V Eigenvalues -- 0.22488 0.22777 0.23293 0.23724 0.23787 1 1 C 1S -0.08166 0.00967 -0.05507 0.05928 -0.12211 2 1PX 0.03922 0.00749 -0.01216 0.03039 -0.09826 3 1PY 0.18757 0.14684 0.02383 -0.02476 0.00217 4 1PZ -0.29545 -0.23759 -0.07367 0.08053 -0.04382 5 2 C 1S -0.04552 -0.08367 0.13547 -0.18976 0.49002 6 1PX -0.09462 -0.04850 -0.00812 -0.04276 0.16835 7 1PY -0.02076 -0.03445 -0.00713 0.02653 -0.06631 8 1PZ 0.10687 0.02498 0.11707 -0.06385 0.08540 9 3 C 1S -0.01026 0.06049 -0.09960 0.10156 -0.23081 10 1PX 0.05857 0.05889 0.01922 0.01865 -0.10544 11 1PY -0.02429 0.02097 -0.06971 -0.00871 0.09299 12 1PZ 0.14326 0.17235 -0.08770 0.00222 0.03781 13 4 C 1S -0.04362 -0.21129 0.38276 -0.06023 -0.12854 14 1PX 0.00873 -0.01086 0.01272 -0.01457 0.02985 15 1PY 0.02979 -0.04437 0.16302 0.00357 -0.11275 16 1PZ -0.14457 -0.21575 0.08575 0.00460 -0.03910 17 5 C 1S 0.00554 0.13602 -0.04899 -0.03935 0.02691 18 1PX 0.00346 -0.08078 -0.05920 0.07523 -0.01533 19 1PY -0.01310 -0.09028 -0.04148 0.01489 0.02405 20 1PZ 0.01077 0.08252 -0.02809 0.00689 0.00704 21 6 C 1S 0.06615 -0.10598 0.02290 -0.02932 0.02088 22 1PX 0.03165 0.06029 0.03109 -0.03882 0.02614 23 1PY -0.05387 -0.11969 -0.00232 0.02556 -0.00140 24 1PZ 0.07410 0.07216 0.01177 -0.08479 0.03665 25 7 H 1S -0.07860 -0.15536 0.11682 -0.07508 0.16444 26 8 H 1S -0.06907 0.02499 -0.17793 0.17015 -0.38349 27 9 H 1S 0.12282 0.08484 -0.04848 0.13647 -0.41003 28 10 H 1S -0.22595 -0.23095 -0.02683 0.02777 0.04748 29 11 H 1S 0.32191 0.19932 0.08307 -0.08878 0.10237 30 12 H 1S 0.15625 0.31935 -0.30765 0.02728 0.12054 31 13 H 1S -0.04965 0.09722 -0.33543 0.03825 0.14080 32 14 H 1S -0.08406 -0.00931 -0.00379 0.10124 -0.04563 33 15 H 1S 0.14021 0.11291 -0.00132 -0.06880 0.18803 34 16 C 1S -0.08083 -0.01528 -0.05658 -0.12781 -0.03438 35 1PX -0.02117 0.00435 0.01621 0.09727 0.04038 36 1PY 0.20029 -0.10843 0.02787 0.01597 -0.01522 37 1PZ -0.31954 0.19884 -0.08149 -0.07841 0.02680 38 17 C 1S 0.05910 0.08824 0.02719 0.03388 -0.01091 39 1PX -0.04564 0.06678 -0.03154 -0.04566 0.01112 40 1PY -0.06629 0.10608 -0.00726 -0.01556 0.01617 41 1PZ 0.11114 -0.07465 0.02068 0.08035 -0.03922 42 18 C 1S 0.02177 -0.12648 -0.03324 0.04491 -0.01308 43 1PX 0.01097 -0.08485 0.07654 0.05767 -0.04775 44 1PY -0.03280 0.07505 -0.03814 0.00983 0.02287 45 1PZ 0.01533 -0.06688 -0.01987 -0.00461 0.01015 46 19 C 1S -0.05980 0.21801 0.36280 -0.06814 -0.12059 47 1PX 0.00516 -0.02110 -0.01592 -0.02712 -0.00838 48 1PY 0.02951 0.07047 0.14949 -0.09410 -0.06528 49 1PZ -0.17424 0.19312 0.07859 -0.02962 -0.02247 50 20 C 1S 0.00212 -0.05923 -0.09340 -0.22968 -0.07839 51 1PX -0.07968 0.05849 -0.01729 0.09082 0.05432 52 1PY -0.01409 -0.03012 -0.06371 0.08044 0.05150 53 1PZ 0.17415 -0.15408 -0.08950 0.02638 0.02826 54 21 C 1S -0.04771 0.08222 0.14700 0.49301 0.17890 55 1PX 0.08966 -0.04375 -0.00088 -0.16086 -0.07733 56 1PY -0.03459 0.02497 -0.01187 -0.06938 -0.02323 57 1PZ 0.09485 -0.00665 0.12129 0.09872 0.00863 58 22 H 1S -0.11625 0.01904 -0.01702 -0.09972 0.04830 59 23 H 1S -0.24699 0.19814 -0.03232 0.01960 0.04541 60 24 H 1S 0.33955 -0.14961 0.09015 0.13012 0.00361 61 25 H 1S 0.19265 -0.30520 -0.28847 0.07702 0.09369 62 26 H 1S -0.04919 -0.12980 -0.31459 0.09430 0.11099 63 27 H 1S -0.11402 0.14855 0.11013 0.16597 0.05481 64 28 H 1S 0.16162 -0.09748 -0.00646 0.17662 0.07421 65 29 H 1S -0.05395 -0.04194 -0.18849 -0.39798 -0.12623 66 30 H 1S 0.11216 -0.07769 -0.05923 -0.40114 -0.16456 61 62 63 64 65 V V V V V Eigenvalues -- 0.23913 0.23953 0.24300 0.24377 0.24413 1 1 C 1S -0.00096 -0.07733 -0.21365 -0.36295 -0.30820 2 1PX 0.00285 0.05798 0.04892 0.03625 -0.00927 3 1PY -0.00820 -0.02821 0.09598 0.14307 0.05674 4 1PZ 0.02251 0.16377 0.00924 0.09743 0.20490 5 2 C 1S -0.03193 -0.16305 -0.05270 -0.04767 0.06175 6 1PX -0.00979 -0.03304 -0.06734 -0.09347 -0.00091 7 1PY 0.02171 0.11529 -0.03295 -0.05652 -0.07871 8 1PZ -0.03868 -0.22791 -0.01725 -0.05148 -0.06956 9 3 C 1S -0.08936 -0.45847 0.08335 0.07030 0.13763 10 1PX -0.01110 -0.11101 0.05369 0.08674 -0.00945 11 1PY -0.02624 -0.09826 -0.00765 -0.02123 0.08975 12 1PZ 0.05022 0.28560 -0.02125 -0.01136 0.00399 13 4 C 1S 0.05910 0.02150 0.03975 0.14189 -0.26761 14 1PX 0.01028 0.09872 -0.01303 -0.02011 -0.02304 15 1PY 0.01947 -0.01032 0.00714 0.03907 -0.06310 16 1PZ -0.01506 -0.12024 0.01468 0.00447 -0.00051 17 5 C 1S -0.00524 -0.02239 0.01972 0.06170 -0.16439 18 1PX -0.01651 -0.00021 -0.05553 -0.15471 0.26821 19 1PY -0.02025 0.04819 0.01581 -0.03700 0.11079 20 1PZ -0.00796 0.02554 -0.03275 -0.02018 0.02517 21 6 C 1S -0.02582 0.06327 0.19007 0.10130 0.05847 22 1PX 0.01776 -0.00558 0.00958 0.07638 0.01794 23 1PY 0.00032 -0.00016 -0.06297 -0.08604 0.04598 24 1PZ -0.01078 -0.02931 0.15689 0.07504 -0.13821 25 7 H 1S 0.05376 0.28086 -0.07118 -0.07893 -0.10926 26 8 H 1S 0.04974 0.27498 0.05175 0.07084 0.00744 27 9 H 1S 0.01961 0.08006 0.05212 0.04307 -0.08737 28 10 H 1S 0.01561 0.17267 0.15280 0.32051 0.37405 29 11 H 1S -0.01378 -0.03051 0.19678 0.28585 0.15609 30 12 H 1S -0.02692 0.06892 -0.02940 -0.08570 0.15953 31 13 H 1S -0.05616 -0.05471 -0.02272 -0.10849 0.20339 32 14 H 1S 0.02795 -0.03366 -0.29670 -0.14673 0.08015 33 15 H 1S 0.09949 0.52752 -0.07664 -0.06411 -0.09576 34 16 C 1S -0.07522 0.02968 0.41343 -0.33181 -0.01897 35 1PX -0.05610 0.01847 0.05568 0.00719 -0.02148 36 1PY -0.02559 0.00186 -0.15709 0.08527 0.04124 37 1PZ 0.15633 -0.03963 -0.10886 0.19937 -0.06505 38 17 C 1S 0.03732 -0.04732 -0.20500 -0.01100 -0.00172 39 1PX -0.00240 -0.01990 0.04646 -0.04910 -0.04950 40 1PY -0.00448 -0.00160 0.08187 0.00524 -0.07747 41 1PZ -0.03966 0.00456 -0.11143 -0.14441 0.10624 42 18 C 1S -0.01715 0.00730 -0.01062 -0.08048 0.14663 43 1PX 0.01552 0.01880 -0.06415 -0.12356 0.28419 44 1PY 0.02947 -0.03802 -0.01823 0.04114 -0.10286 45 1PZ 0.02474 -0.01531 0.03133 0.03727 -0.04187 46 19 C 1S 0.05697 0.04975 -0.04300 -0.12967 0.28156 47 1PX -0.09395 0.02296 -0.02547 0.01964 0.00277 48 1PY 0.00303 0.02309 -0.00887 -0.02161 0.06511 49 1PZ -0.12188 0.02824 -0.01541 -0.01141 0.01240 50 20 C 1S -0.46984 0.07396 -0.12940 0.09897 -0.04748 51 1PX 0.09929 -0.02625 0.08267 -0.01858 -0.06226 52 1PY -0.10464 0.00866 -0.00386 0.05432 -0.06975 53 1PZ 0.28693 -0.05298 0.02309 0.00785 -0.01700 54 21 C 1S -0.15334 0.02703 0.05326 0.04307 -0.05979 55 1PX 0.03966 -0.00421 -0.10034 0.02455 0.05336 56 1PY 0.11466 -0.01921 0.06982 -0.07566 0.01634 57 1PZ -0.22005 0.04436 0.05494 -0.07005 0.01677 58 22 H 1S -0.00760 0.03760 0.28190 0.14001 -0.09209 59 23 H 1S 0.16576 -0.05141 -0.36793 0.38272 -0.04239 60 24 H 1S -0.02779 -0.00323 -0.32473 0.19063 0.06068 61 25 H 1S 0.04619 -0.05018 0.03130 0.08402 -0.17529 62 26 H 1S -0.08558 -0.03560 0.02492 0.08947 -0.20775 63 27 H 1S 0.28963 -0.04576 0.11920 -0.09026 0.02300 64 28 H 1S 0.53392 -0.08878 0.11177 -0.06722 0.01927 65 29 H 1S 0.26344 -0.05032 -0.08141 0.01951 0.03095 66 30 H 1S 0.07542 -0.00923 -0.04288 -0.06398 0.07599 66 V Eigenvalues -- 0.25379 1 1 C 1S -0.21898 2 1PX -0.02437 3 1PY 0.05783 4 1PZ 0.10300 5 2 C 1S 0.02983 6 1PX -0.03835 7 1PY -0.03931 8 1PZ -0.03172 9 3 C 1S -0.00794 10 1PX 0.03979 11 1PY -0.01068 12 1PZ 0.00678 13 4 C 1S 0.10302 14 1PX -0.00357 15 1PY 0.03864 16 1PZ -0.02659 17 5 C 1S 0.13221 18 1PX -0.16854 19 1PY -0.12582 20 1PZ 0.06194 21 6 C 1S -0.29783 22 1PX 0.20707 23 1PY -0.10121 24 1PZ -0.20779 25 7 H 1S -0.01355 26 8 H 1S -0.00366 27 9 H 1S -0.01990 28 10 H 1S 0.21474 29 11 H 1S 0.12706 30 12 H 1S -0.04687 31 13 H 1S -0.08910 32 14 H 1S 0.35635 33 15 H 1S 0.00496 34 16 C 1S 0.18705 35 1PX -0.02739 36 1PY -0.05308 37 1PZ -0.07834 38 17 C 1S 0.29523 39 1PX 0.19831 40 1PY 0.09571 41 1PZ 0.17513 42 18 C 1S -0.13368 43 1PX -0.16549 44 1PY 0.12510 45 1PZ -0.04763 46 19 C 1S -0.10570 47 1PX -0.00529 48 1PY -0.03798 49 1PZ 0.01919 50 20 C 1S 0.00658 51 1PX 0.03834 52 1PY 0.01036 53 1PZ -0.00159 54 21 C 1S -0.03404 55 1PX -0.03362 56 1PY 0.03791 57 1PZ 0.02218 58 22 H 1S -0.34537 59 23 H 1S -0.17542 60 24 H 1S -0.11382 61 25 H 1S 0.05308 62 26 H 1S 0.08809 63 27 H 1S 0.01238 64 28 H 1S -0.00212 65 29 H 1S 0.01187 66 30 H 1S 0.02198 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.07613 2 1PX 0.01524 0.96764 3 1PY -0.04737 0.00139 1.06342 4 1PZ -0.02876 -0.00385 -0.03403 1.13022 5 2 C 1S 0.20853 0.34714 0.23277 0.14123 1.08515 6 1PX -0.38043 -0.45335 -0.34308 -0.21890 0.03709 7 1PY -0.20185 -0.30827 -0.10477 -0.12767 -0.02098 8 1PZ -0.14165 -0.21026 -0.12949 -0.00460 0.02641 9 3 C 1S -0.00370 -0.00039 -0.00771 0.01288 0.20399 10 1PX 0.00751 0.01027 -0.00724 0.01038 -0.01969 11 1PY 0.00378 0.01507 0.01714 -0.00420 -0.42051 12 1PZ 0.01344 0.00678 -0.00610 -0.00238 0.14156 13 4 C 1S -0.00939 -0.01190 -0.00772 -0.00301 -0.00373 14 1PX -0.01138 -0.00280 -0.01182 -0.00654 -0.00044 15 1PY 0.00869 0.01055 0.00447 0.00301 0.00825 16 1PZ 0.00565 0.00291 0.00412 0.00286 -0.01246 17 5 C 1S -0.00320 -0.00089 -0.00886 0.00772 -0.02008 18 1PX -0.00429 0.00971 0.00545 -0.00443 -0.01084 19 1PY 0.00571 -0.00962 0.01785 -0.00544 0.01047 20 1PZ 0.00199 0.00376 -0.01196 0.00092 -0.00609 21 6 C 1S 0.23356 -0.40396 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0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866654 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854983 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.860272 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.248113 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.155535 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.049448 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.242254 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.250610 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.253030 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865515 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.855640 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873667 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.858057 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.866275 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.875424 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.860306 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.870860 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872385 Mulliken charges: 1 1 C -0.237414 2 C -0.253722 3 C -0.250447 4 C -0.240162 5 C -0.040934 6 C -0.187870 7 H 0.124349 8 H 0.129062 9 H 0.127348 10 H 0.142310 11 H 0.124781 12 H 0.141725 13 H 0.133346 14 H 0.145017 15 H 0.139728 16 C -0.248113 17 C -0.155535 18 C -0.049448 19 C -0.242254 20 C -0.250610 21 C -0.253030 22 H 0.134485 23 H 0.144360 24 H 0.126333 25 H 0.141943 26 H 0.133725 27 H 0.124576 28 H 0.139694 29 H 0.129140 30 H 0.127615 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029677 2 C 0.002688 3 C 0.013631 4 C 0.034909 5 C -0.040934 6 C -0.042853 16 C 0.022580 17 C -0.021050 18 C -0.049448 19 C 0.033414 20 C 0.013660 21 C 0.003726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0524 Y= 0.0877 Z= 1.5045 Tot= 1.5079 N-N= 4.144290517305D+02 E-N=-7.448951800241D+02 KE=-4.352673475198D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.156745 -1.218625 2 O -1.072968 -1.137738 3 O -1.025692 -1.081899 4 O -0.950976 -1.017345 5 O -0.935139 -1.000438 6 O -0.865457 -0.922240 7 O -0.806245 -0.857904 8 O -0.801622 -0.852875 9 O -0.720776 -0.781760 10 O -0.720321 -0.782053 11 O -0.684002 -0.737837 12 O -0.616655 -0.657796 13 O -0.604744 -0.631900 14 O -0.574455 -0.613895 15 O -0.549463 -0.598877 16 O -0.537528 -0.581637 17 O -0.527842 -0.579018 18 O -0.524164 -0.559395 19 O -0.505786 -0.505004 20 O -0.503187 -0.559440 21 O -0.475197 -0.506863 22 O -0.473335 -0.530589 23 O -0.464269 -0.494136 24 O -0.450692 -0.466896 25 O -0.439494 -0.508729 26 O -0.437948 -0.479643 27 O -0.417837 -0.482155 28 O -0.415174 -0.485789 29 O -0.402563 -0.455413 30 O -0.386765 -0.428991 31 O -0.371151 -0.435566 32 O -0.357335 -0.408949 33 O -0.316408 -0.401974 34 V 0.039198 -0.322922 35 V 0.131340 -0.252714 36 V 0.133950 -0.242640 37 V 0.150703 -0.241387 38 V 0.159898 -0.203307 39 V 0.162552 -0.213176 40 V 0.163943 -0.211333 41 V 0.168285 -0.228661 42 V 0.170145 -0.254079 43 V 0.175929 -0.226521 44 V 0.177600 -0.229622 45 V 0.186591 -0.246531 46 V 0.187895 -0.245801 47 V 0.194007 -0.208710 48 V 0.205537 -0.272808 49 V 0.211764 -0.263456 50 V 0.213351 -0.266076 51 V 0.214788 -0.253752 52 V 0.217343 -0.238005 53 V 0.220079 -0.235122 54 V 0.221271 -0.251304 55 V 0.222281 -0.248603 56 V 0.224885 -0.255718 57 V 0.227769 -0.258634 58 V 0.232930 -0.278210 59 V 0.237240 -0.274832 60 V 0.237866 -0.274749 61 V 0.239131 -0.263962 62 V 0.239529 -0.262533 63 V 0.243002 -0.277922 64 V 0.243766 -0.268387 65 V 0.244128 -0.247066 66 V 0.253789 -0.242017 Total kinetic energy from orbitals=-4.352673475198D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031548163 -0.017928927 -0.024826272 2 6 0.012261952 -0.015734027 -0.000261859 3 6 0.012664183 0.006335730 -0.012091015 4 6 -0.018365546 0.039468897 -0.000684474 5 6 -0.005290066 0.009768412 0.055586420 6 6 0.045616823 -0.023257778 -0.043065339 7 1 -0.006154898 0.001692903 -0.002366121 8 1 -0.000507359 0.001010872 -0.006523631 9 1 -0.001507689 0.001375665 0.006519573 10 1 0.000125288 -0.004436236 0.003326162 11 1 0.000451492 0.005079256 -0.003712452 12 1 -0.005844290 0.004816101 -0.003763145 13 1 -0.000202389 -0.005564085 0.002617348 14 1 0.054178406 -0.030433580 0.000244614 15 1 0.003427918 -0.002157673 0.004623767 16 6 -0.017767840 -0.022299145 -0.030169850 17 6 -0.066924799 0.023449984 0.014383205 18 6 0.042839803 -0.000543533 0.019517933 19 6 0.028909885 0.020217905 -0.025619098 20 6 -0.010816384 0.015576444 0.000908868 21 6 -0.013230076 -0.005887548 0.013817193 22 1 -0.027883226 0.003559848 0.039381511 23 1 0.000502442 -0.004507752 0.003339090 24 1 -0.000259862 0.005405204 -0.003364152 25 1 0.001741555 0.001980783 -0.007932968 26 1 -0.000852361 -0.005371529 0.002939117 27 1 0.001323016 -0.001216998 -0.006558827 28 1 0.001143662 -0.001260330 0.005915315 29 1 -0.004258958 0.002494349 -0.004418797 30 1 0.006227481 -0.001633213 0.002237881 ------------------------------------------------------------------- Cartesian Forces: Max 0.066924799 RMS 0.018562929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088678297 RMS 0.011658355 Search for a local minimum. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00802 0.00810 0.00864 0.00871 0.01178 Eigenvalues --- 0.01499 0.01600 0.01764 0.02252 0.02506 Eigenvalues --- 0.02748 0.02978 0.03185 0.03235 0.04009 Eigenvalues --- 0.04353 0.04394 0.04484 0.04489 0.05040 Eigenvalues --- 0.05048 0.05250 0.05286 0.05795 0.05842 Eigenvalues --- 0.06045 0.06060 0.06874 0.07077 0.08161 Eigenvalues --- 0.08163 0.08175 0.08178 0.08186 0.08196 Eigenvalues --- 0.08199 0.08540 0.08863 0.09147 0.09162 Eigenvalues --- 0.09167 0.10736 0.10968 0.12136 0.12148 Eigenvalues --- 0.14074 0.14443 0.15479 0.16051 0.16819 Eigenvalues --- 0.18083 0.19628 0.22047 0.24936 0.29042 Eigenvalues --- 0.29157 0.29581 0.29647 0.30339 0.30819 Eigenvalues --- 0.30833 0.30842 0.31380 0.31384 0.31384 Eigenvalues --- 0.31385 0.31385 0.31386 0.31386 0.31386 Eigenvalues --- 0.31386 0.31394 0.31463 0.31465 0.31467 Eigenvalues --- 0.31470 0.31470 0.31472 0.31472 0.31476 Eigenvalues --- 0.32249 0.33023 0.33200 0.42583 RFO step: Lambda=-1.01104205D-01 EMin= 8.02469814D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.04971699 RMS(Int)= 0.00167308 Iteration 2 RMS(Cart)= 0.00188549 RMS(Int)= 0.00054492 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00054491 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 0.01515 0.00000 0.02760 0.02738 2.89051 R2 2.80730 0.01303 0.00000 0.02051 0.02100 2.82830 R3 2.11985 -0.00462 0.00000 -0.00722 -0.00722 2.11263 R4 2.11825 -0.00514 0.00000 -0.00802 -0.00802 2.11023 R5 2.86327 0.02180 0.00000 0.03584 0.03426 2.89753 R6 2.11983 -0.00593 0.00000 -0.00928 -0.00928 2.11056 R7 2.11838 -0.00642 0.00000 -0.01003 -0.01003 2.10835 R8 2.86376 0.02351 0.00000 0.03580 0.03532 2.89908 R9 2.11814 -0.00633 0.00000 -0.00987 -0.00987 2.10827 R10 2.11967 -0.00577 0.00000 -0.00902 -0.00902 2.11065 R11 2.86317 -0.01939 0.00000 -0.03432 -0.03409 2.82908 R12 2.11982 -0.00704 0.00000 -0.01101 -0.01101 2.10881 R13 2.11821 -0.00545 0.00000 -0.00850 -0.00850 2.10972 R14 2.86281 0.02524 0.00000 0.03726 0.03941 2.90222 R15 2.64562 -0.01945 0.00000 -0.03444 -0.03476 2.61086 R16 2.11982 0.02678 0.00000 0.04187 0.04187 2.16169 R17 2.77790 0.08868 0.00000 0.13982 0.14014 2.91803 R18 2.80992 0.01443 0.00000 0.02237 0.02276 2.83268 R19 2.86291 0.01590 0.00000 0.02863 0.02851 2.89142 R20 2.11985 -0.00478 0.00000 -0.00747 -0.00747 2.11237 R21 2.11825 -0.00519 0.00000 -0.00809 -0.00809 2.11016 R22 2.86506 0.02720 0.00000 0.04270 0.04321 2.90827 R23 2.11983 0.02083 0.00000 0.03258 0.03258 2.15241 R24 2.86376 -0.02071 0.00000 -0.03629 -0.03617 2.82759 R25 2.86317 0.02297 0.00000 0.03522 0.03483 2.89800 R26 2.11982 -0.00701 0.00000 -0.01096 -0.01096 2.10886 R27 2.11821 -0.00550 0.00000 -0.00858 -0.00858 2.10963 R28 2.86307 0.02119 0.00000 0.03486 0.03375 2.89682 R29 2.11830 -0.00632 0.00000 -0.00986 -0.00986 2.10844 R30 2.11992 -0.00577 0.00000 -0.00903 -0.00903 2.11090 R31 2.11982 -0.00594 0.00000 -0.00928 -0.00928 2.11054 R32 2.11834 -0.00639 0.00000 -0.00998 -0.00998 2.10837 A1 1.93002 -0.01994 0.00000 -0.03805 -0.03751 1.89251 A2 1.90946 0.00616 0.00000 0.00699 0.00758 1.91704 A3 1.91248 0.00637 0.00000 0.01632 0.01551 1.92800 A4 1.91512 0.00350 0.00000 0.00720 0.00689 1.92200 A5 1.91995 0.00942 0.00000 0.01783 0.01791 1.93785 A6 1.87599 -0.00499 0.00000 -0.00933 -0.00940 1.86659 A7 1.94364 -0.00073 0.00000 -0.00138 -0.00101 1.94263 A8 1.90933 0.00217 0.00000 0.00555 0.00525 1.91458 A9 1.91217 -0.00123 0.00000 -0.00259 -0.00250 1.90967 A10 1.90923 -0.00208 0.00000 -0.00057 -0.00073 1.90850 A11 1.91225 0.00340 0.00000 0.00488 0.00481 1.91706 A12 1.87595 -0.00156 0.00000 -0.00604 -0.00598 1.86997 A13 1.94153 0.00673 0.00000 0.02343 0.02337 1.96490 A14 1.91271 -0.00150 0.00000 0.00041 0.00041 1.91311 A15 1.90983 -0.00149 0.00000 -0.00912 -0.00912 1.90071 A16 1.91264 -0.00305 0.00000 -0.00776 -0.00764 1.90500 A17 1.90967 -0.00070 0.00000 -0.00364 -0.00380 1.90586 A18 1.87630 -0.00023 0.00000 -0.00430 -0.00436 1.87194 A19 1.94195 0.00362 0.00000 -0.00355 -0.00357 1.93838 A20 1.90958 0.00167 0.00000 0.01343 0.01426 1.92384 A21 1.91265 -0.00008 0.00000 0.00051 -0.00034 1.91231 A22 1.90980 -0.00480 0.00000 -0.01592 -0.01590 1.89389 A23 1.91244 0.00029 0.00000 0.01042 0.01047 1.92291 A24 1.87623 -0.00086 0.00000 -0.00496 -0.00496 1.87127 A25 1.92390 -0.00858 0.00000 0.00236 0.00143 1.92533 A26 2.51010 0.00000 0.00000 0.01751 0.01624 2.52634 A27 1.57855 0.02014 0.00000 0.03414 0.03341 1.61196 A28 1.97157 0.02384 0.00000 0.04160 0.04043 2.01199 A29 1.91374 -0.02558 0.00000 -0.07799 -0.07679 1.83696 A30 2.55925 -0.01088 0.00000 -0.03892 -0.03910 2.52016 A31 1.90701 0.00053 0.00000 0.00161 0.00268 1.90969 A32 1.56312 -0.01997 0.00000 -0.03295 -0.03265 1.53047 A33 1.45796 0.03486 0.00000 0.12460 0.12470 1.58266 A34 1.92881 -0.01859 0.00000 -0.03584 -0.03533 1.89348 A35 1.91753 0.00343 0.00000 0.00685 0.00662 1.92415 A36 1.91877 0.00847 0.00000 0.01620 0.01623 1.93501 A37 1.90952 0.00608 0.00000 0.00869 0.00905 1.91857 A38 1.91244 0.00586 0.00000 0.01417 0.01361 1.92605 A39 1.87599 -0.00477 0.00000 -0.00916 -0.00922 1.86677 A40 2.49533 -0.00785 0.00000 -0.03442 -0.03446 2.46088 A41 1.53228 -0.01737 0.00000 -0.02724 -0.02692 1.50536 A42 1.56944 0.02683 0.00000 0.09821 0.09812 1.66756 A43 1.97040 0.01809 0.00000 0.02928 0.02848 1.99887 A44 1.91598 -0.01881 0.00000 -0.05649 -0.05578 1.86019 A45 1.90898 0.00147 0.00000 0.00447 0.00493 1.91390 A46 1.60923 0.01719 0.00000 0.02606 0.02616 1.63539 A47 2.57058 -0.00499 0.00000 0.00349 0.00182 2.57240 A48 1.92047 -0.00532 0.00000 0.00614 0.00592 1.92639 A49 1.94195 0.00132 0.00000 -0.00767 -0.00778 1.93418 A50 1.90958 -0.00434 0.00000 -0.01418 -0.01413 1.89545 A51 1.91265 0.00129 0.00000 0.01117 0.01127 1.92392 A52 1.90980 0.00317 0.00000 0.01648 0.01705 1.92685 A53 1.91244 -0.00035 0.00000 -0.00059 -0.00113 1.91131 A54 1.87623 -0.00119 0.00000 -0.00513 -0.00515 1.87108 A55 1.94385 0.00729 0.00000 0.02311 0.02293 1.96678 A56 1.91216 -0.00289 0.00000 -0.00655 -0.00649 1.90568 A57 1.90917 -0.00120 0.00000 -0.00470 -0.00475 1.90442 A58 1.91227 -0.00131 0.00000 0.00110 0.00114 1.91341 A59 1.90924 -0.00201 0.00000 -0.00964 -0.00960 1.89964 A60 1.87588 -0.00015 0.00000 -0.00434 -0.00441 1.87148 A61 1.94248 -0.00060 0.00000 0.00018 0.00038 1.94286 A62 1.90958 0.00175 0.00000 0.00418 0.00399 1.91357 A63 1.91233 -0.00084 0.00000 -0.00187 -0.00181 1.91052 A64 1.90974 -0.00153 0.00000 -0.00042 -0.00051 1.90923 A65 1.91241 0.00274 0.00000 0.00376 0.00374 1.91614 A66 1.87608 -0.00155 0.00000 -0.00604 -0.00600 1.87008 D1 -0.96215 0.00603 0.00000 0.01099 0.01083 -0.95132 D2 1.15044 0.00440 0.00000 0.01309 0.01278 1.16322 D3 -3.08044 0.00307 0.00000 0.00751 0.00714 -3.07330 D4 1.14914 0.00170 0.00000 0.00028 0.00061 1.14975 D5 -3.02145 0.00007 0.00000 0.00238 0.00255 -3.01890 D6 -0.96914 -0.00127 0.00000 -0.00320 -0.00309 -0.97224 D7 -3.08143 0.00297 0.00000 0.00259 0.00289 -3.07854 D8 -0.96884 0.00134 0.00000 0.00468 0.00484 -0.96400 D9 1.08347 0.00001 0.00000 -0.00090 -0.00080 1.08266 D10 0.97550 0.00309 0.00000 -0.00067 0.00066 0.97616 D11 -1.15596 0.00454 0.00000 0.02515 0.02635 -1.12960 D12 -3.05757 -0.01218 0.00000 -0.05780 -0.05636 -3.11394 D13 -1.13243 0.00592 0.00000 0.01032 0.01061 -1.12182 D14 3.01930 0.00738 0.00000 0.03615 0.03631 3.05560 D15 1.11768 -0.00935 0.00000 -0.04680 -0.04641 1.07127 D16 3.09036 0.00425 0.00000 0.00667 0.00697 3.09733 D17 0.95890 0.00571 0.00000 0.03250 0.03267 0.99157 D18 -0.94271 -0.01102 0.00000 -0.05045 -0.05005 -0.99276 D19 0.96442 0.00210 0.00000 0.00578 0.00524 0.96966 D20 3.08217 0.00166 0.00000 0.01162 0.01138 3.09355 D21 -1.14768 -0.00037 0.00000 0.00129 0.00105 -1.14663 D22 -1.14823 0.00125 0.00000 0.00010 -0.00019 -1.14843 D23 0.96952 0.00081 0.00000 0.00594 0.00594 0.97546 D24 3.02285 -0.00122 0.00000 -0.00439 -0.00438 3.01847 D25 3.08266 0.00237 0.00000 0.00491 0.00468 3.08734 D26 -1.08277 0.00193 0.00000 0.01075 0.01081 -1.07196 D27 0.97056 -0.00010 0.00000 0.00042 0.00049 0.97105 D28 -0.96406 0.00108 0.00000 0.01737 0.01710 -0.94696 D29 1.14832 -0.00148 0.00000 0.00409 0.00432 1.15264 D30 -3.08180 -0.00159 0.00000 0.00625 0.00651 -3.07529 D31 -3.08185 0.00062 0.00000 0.00676 0.00641 -3.07544 D32 -0.96948 -0.00194 0.00000 -0.00651 -0.00637 -0.97585 D33 1.08359 -0.00206 0.00000 -0.00435 -0.00418 1.07941 D34 1.14814 0.00309 0.00000 0.01864 0.01825 1.16639 D35 -3.02267 0.00052 0.00000 0.00536 0.00547 -3.01720 D36 -0.96960 0.00041 0.00000 0.00752 0.00766 -0.96194 D37 0.95150 -0.01480 0.00000 -0.04364 -0.04234 0.90917 D38 3.06668 0.01207 0.00000 0.05474 0.05652 3.12320 D39 -1.16075 -0.01603 0.00000 -0.04756 -0.04734 -1.20809 D40 0.95443 0.01084 0.00000 0.05082 0.05151 1.00595 D41 3.06937 -0.01234 0.00000 -0.03831 -0.03806 3.03131 D42 -1.09864 0.01453 0.00000 0.06007 0.06079 -1.03784 D43 -0.97273 -0.00386 0.00000 0.00008 -0.00072 -0.97345 D44 1.16250 -0.02002 0.00000 -0.07041 -0.07031 1.09218 D45 2.61103 0.00987 0.00000 0.05002 0.05032 2.66135 D46 2.69828 -0.01328 0.00000 -0.04862 -0.04964 2.64864 D47 -1.44968 -0.02944 0.00000 -0.11911 -0.11924 -1.56892 D48 -0.00115 0.00045 0.00000 0.00132 0.00140 0.00025 D49 -2.20868 -0.01784 0.00000 -0.08222 -0.08353 -2.29221 D50 0.12940 -0.00062 0.00000 -0.00463 -0.00513 0.12427 D51 0.00112 -0.00041 0.00000 -0.00124 -0.00136 -0.00025 D52 2.33920 0.01680 0.00000 0.07635 0.07704 2.41623 D53 -0.13332 0.00099 0.00000 0.00773 0.00732 -0.12600 D54 -2.34194 0.00201 0.00000 0.02828 0.02628 -2.31566 D55 2.03196 0.00139 0.00000 0.02745 0.02597 2.05793 D56 2.20968 -0.00146 0.00000 -0.02180 -0.02024 2.18944 D57 0.00106 -0.00043 0.00000 -0.00125 -0.00129 -0.00022 D58 -1.90823 -0.00106 0.00000 -0.00207 -0.00159 -1.90982 D59 -2.16333 -0.00014 0.00000 -0.02213 -0.02093 -2.18426 D60 1.91124 0.00088 0.00000 -0.00157 -0.00197 1.90927 D61 0.00195 0.00025 0.00000 -0.00240 -0.00228 -0.00033 D62 -3.06498 0.00998 0.00000 0.04378 0.04261 -3.02236 D63 -0.98155 -0.00376 0.00000 -0.00339 -0.00410 -0.98566 D64 1.15325 -0.00301 0.00000 -0.01843 -0.01928 1.13397 D65 -0.95619 0.00782 0.00000 0.03600 0.03556 -0.92063 D66 1.12724 -0.00592 0.00000 -0.01117 -0.01116 1.11608 D67 -3.02115 -0.00517 0.00000 -0.02621 -0.02633 -3.04748 D68 1.10496 0.00916 0.00000 0.03871 0.03826 1.14321 D69 -3.09481 -0.00457 0.00000 -0.00846 -0.00846 -3.10327 D70 -0.96000 -0.00382 0.00000 -0.02350 -0.02364 -0.98364 D71 0.96251 -0.00481 0.00000 -0.00853 -0.00843 0.95408 D72 -1.15013 -0.00367 0.00000 -0.01091 -0.01071 -1.16084 D73 3.08035 -0.00233 0.00000 -0.00495 -0.00472 3.07563 D74 -1.15104 -0.00117 0.00000 0.00014 -0.00008 -1.15112 D75 3.01950 -0.00003 0.00000 -0.00224 -0.00235 3.01715 D76 0.96679 0.00131 0.00000 0.00372 0.00364 0.97044 D77 3.07952 -0.00238 0.00000 -0.00213 -0.00233 3.07719 D78 0.96688 -0.00124 0.00000 -0.00451 -0.00461 0.96227 D79 -1.08583 0.00011 0.00000 0.00145 0.00139 -1.08444 D80 -0.00115 0.00045 0.00000 0.00132 0.00140 0.00025 D81 -2.71580 -0.00445 0.00000 -0.03417 -0.03435 -2.75015 D82 -2.58981 0.01205 0.00000 0.04651 0.04705 -2.54276 D83 0.97873 0.00715 0.00000 0.01102 0.01130 0.99003 D84 1.55465 0.02273 0.00000 0.09572 0.09587 1.65053 D85 -1.15999 0.01782 0.00000 0.06023 0.06012 -1.09987 D86 3.05976 -0.01164 0.00000 -0.05517 -0.05651 3.00324 D87 -1.11105 -0.00970 0.00000 -0.04893 -0.04952 -1.16057 D88 0.94202 -0.01293 0.00000 -0.05694 -0.05754 0.88448 D89 -0.95381 0.01121 0.00000 0.03240 0.03162 -0.92219 D90 1.15857 0.01315 0.00000 0.03864 0.03861 1.19718 D91 -3.07155 0.00992 0.00000 0.03064 0.03059 -3.04096 D92 0.96409 -0.00164 0.00000 -0.01756 -0.01746 0.94663 D93 3.08253 -0.00046 0.00000 -0.00547 -0.00529 3.07724 D94 -1.14854 -0.00303 0.00000 -0.01728 -0.01705 -1.16559 D95 -1.14816 0.00082 0.00000 -0.00584 -0.00600 -1.15416 D96 0.97028 0.00200 0.00000 0.00626 0.00617 0.97645 D97 3.02240 -0.00056 0.00000 -0.00555 -0.00559 3.01681 D98 3.08195 0.00060 0.00000 -0.00893 -0.00915 3.07280 D99 -1.08279 0.00178 0.00000 0.00316 0.00302 -1.07977 D100 0.96933 -0.00078 0.00000 -0.00865 -0.00874 0.96059 D101 -0.96260 -0.00132 0.00000 -0.00259 -0.00222 -0.96482 D102 1.14995 -0.00054 0.00000 0.00248 0.00269 1.15264 D103 -3.08039 -0.00172 0.00000 -0.00288 -0.00271 -3.08309 D104 -3.08097 -0.00158 0.00000 -0.01023 -0.01008 -3.09106 D105 -0.96842 -0.00080 0.00000 -0.00516 -0.00518 -0.97360 D106 1.08442 -0.00198 0.00000 -0.01052 -0.01057 1.07385 D107 1.14999 0.00054 0.00000 0.00001 0.00014 1.15013 D108 -3.02065 0.00132 0.00000 0.00508 0.00505 -3.01560 D109 -0.96781 0.00014 0.00000 -0.00028 -0.00034 -0.96815 Item Value Threshold Converged? Maximum Force 0.088678 0.000450 NO RMS Force 0.011658 0.000300 NO Maximum Displacement 0.294993 0.001800 NO RMS Displacement 0.049720 0.001200 NO Predicted change in Energy=-5.405008D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.856143 -0.473611 -1.287649 2 6 0 -1.327080 -0.439980 -1.309790 3 6 0 -0.801111 1.000075 -1.284685 4 6 0 -1.333996 1.801096 -0.089718 5 6 0 -2.829846 1.764210 -0.041365 6 6 0 -3.329751 0.313499 -0.106052 7 1 0 0.313995 0.990945 -1.251111 8 1 0 -0.925517 -0.996021 -0.428347 9 1 0 -0.957819 -0.962082 -2.224022 10 1 0 -3.259092 -0.030386 -2.231580 11 1 0 -3.222869 -1.527302 -1.240339 12 1 0 -0.938142 1.379587 0.864711 13 1 0 -0.976883 2.856648 -0.158009 14 1 0 -2.951813 -0.260108 0.808651 15 1 0 -1.099864 1.510976 -2.231898 16 6 0 -6.075141 0.765325 0.592271 17 6 0 -4.578539 0.774848 0.676321 18 6 0 -3.946603 2.178005 0.658967 19 6 0 -4.499085 3.011950 1.771714 20 6 0 -6.032238 3.019845 1.737545 21 6 0 -6.631028 1.608708 1.741540 22 1 0 -4.304012 0.242922 1.645355 23 1 0 -6.410272 1.187648 -0.386938 24 1 0 -6.470113 -0.277570 0.649454 25 1 0 -4.133730 2.598422 2.741702 26 1 0 -4.119050 4.058834 1.694973 27 1 0 -6.415643 3.592207 2.615202 28 1 0 -6.374896 3.554523 0.818588 29 1 0 -6.403562 1.112140 2.715721 30 1 0 -7.741683 1.669463 1.654713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529593 0.000000 3 C 2.528817 1.533308 0.000000 4 C 2.987685 2.551675 1.534127 0.000000 5 C 2.561593 2.953923 2.499102 1.497085 0.000000 6 C 1.496669 2.455078 2.873079 2.489227 1.535790 7 H 3.492282 2.178100 1.115648 2.172798 3.456176 8 H 2.176839 1.116860 2.175590 2.846996 3.375662 9 H 2.172333 1.115690 2.181048 3.511682 3.962466 10 H 1.117955 2.179481 2.828451 3.412901 2.863890 11 H 1.116688 2.186574 3.500645 3.996249 3.525061 12 H 3.427204 2.861914 2.186941 1.115933 2.132476 13 H 3.987271 3.509557 2.178797 1.116415 2.154181 14 H 2.109315 2.675800 3.255095 2.770012 2.198924 15 H 2.813309 2.169825 1.116909 2.174379 2.802749 16 C 3.928233 5.254967 5.602988 4.900652 3.454158 17 C 2.895251 3.999053 4.262069 3.488131 2.133504 18 C 3.465471 4.194253 3.880648 2.743776 1.381608 19 C 4.920172 5.610089 5.202329 3.866379 2.762331 20 C 5.607461 6.587500 6.370090 5.186302 3.872527 21 C 5.268947 6.452876 6.596697 5.607947 4.201419 22 H 3.348471 4.249866 4.629118 3.776160 2.707860 23 H 4.025282 5.416610 5.683645 5.121839 3.642979 24 H 4.105067 5.505978 6.124610 5.589895 4.230560 25 H 5.225446 5.789970 5.465606 4.060933 3.184570 26 H 5.570819 6.087941 5.407688 4.004876 3.153128 27 H 6.665820 7.586670 7.311035 6.028914 4.822537 28 H 5.748367 6.779859 6.481978 5.413889 4.063511 29 H 5.579047 6.662168 6.885003 5.834865 4.560501 30 H 6.092517 7.374630 7.567013 6.642200 5.197288 6 7 8 9 10 6 C 0.000000 7 H 3.879043 0.000000 8 H 2.756639 2.482209 0.000000 9 H 3.426218 2.525545 1.796286 0.000000 10 H 2.154326 3.843356 3.103172 2.482735 0.000000 11 H 2.164851 4.341784 2.493876 2.533290 1.795726 12 H 2.792619 2.489094 2.704750 3.876090 4.118477 13 H 3.465010 2.518349 3.862483 4.341828 4.224114 14 H 1.143916 4.058726 2.485480 3.696740 3.064343 15 H 3.305385 1.797602 3.093255 2.477146 2.652935 16 C 2.868618 6.653572 5.537385 6.091177 4.066623 17 C 1.544157 5.262944 4.207236 4.953638 3.293210 18 C 2.107640 4.817697 4.514827 5.206209 3.702017 19 C 3.489267 6.032219 5.802972 6.655779 5.178779 20 C 4.245774 7.302272 6.848130 7.569643 5.722605 21 C 3.998699 7.587551 6.636707 7.383763 5.462807 22 H 2.005391 5.502276 4.153246 5.255580 4.024572 23 H 3.214442 6.782422 5.903614 6.142105 3.849187 24 H 3.283599 7.158589 5.693889 6.253863 4.321123 25 H 3.738576 6.189409 5.767309 6.886364 5.692904 26 H 4.230156 6.143552 6.344974 7.110661 5.734027 27 H 5.260976 8.185533 7.775378 8.599271 6.824828 28 H 4.542257 7.456329 7.208192 7.681271 5.644761 29 H 4.248358 7.802308 6.658715 7.639344 5.972340 30 H 4.940048 8.590585 7.609472 8.245631 6.171416 11 12 13 14 15 11 H 0.000000 12 H 4.254553 0.000000 13 H 5.043303 1.796988 0.000000 14 H 2.424379 2.597425 3.814308 0.000000 15 H 3.836857 3.103612 2.475273 3.976355 0.000000 16 C 4.092683 5.180763 5.561366 3.294466 5.769343 17 C 3.288058 3.695090 4.242867 1.932584 4.593561 18 C 4.226164 3.119398 3.153925 2.637501 4.111686 19 C 5.595177 4.020893 4.019186 3.745384 5.462284 20 C 6.118570 5.422371 5.401516 4.594557 6.508571 21 C 5.508331 5.764571 6.093849 4.230766 6.811134 22 H 3.553843 3.637375 4.599290 1.667799 5.187256 23 H 4.273030 5.616731 5.688557 3.935272 5.631061 24 H 3.959512 5.778859 6.375805 3.521942 6.351430 25 H 5.805852 3.901338 4.294262 3.647575 5.926515 26 H 6.373705 4.240976 3.840834 4.560841 5.570223 27 H 7.160193 6.161405 6.149134 5.486535 7.488886 28 H 6.324508 5.855832 5.529857 5.125329 6.427093 29 H 5.721353 5.776555 6.383610 4.175470 7.264105 30 H 6.246625 6.855385 7.103372 5.232773 7.697054 16 17 18 19 20 16 C 0.000000 17 C 1.498991 0.000000 18 C 2.555541 1.538991 0.000000 19 C 2.987033 2.492153 1.496297 0.000000 20 C 2.529102 2.877404 2.494373 1.533555 0.000000 21 C 1.530073 2.458196 2.949949 2.552485 1.532929 22 H 2.125744 1.139007 2.201193 2.778765 3.272089 23 H 1.117819 2.157816 2.853837 3.411817 2.830775 24 H 1.116648 2.164800 3.521085 3.995668 3.499804 25 H 3.427736 2.790891 2.132967 1.115960 2.188667 26 H 3.986157 3.468911 2.154196 1.116370 2.177522 27 H 3.492771 3.882231 3.452966 2.172870 1.115740 28 H 2.814374 3.312662 2.795869 2.172902 1.117039 29 H 2.176506 2.757468 3.376825 2.850870 2.175787 30 H 2.173387 3.429733 3.956356 3.511468 2.180045 21 22 23 24 25 21 C 0.000000 22 H 2.699931 0.000000 23 H 2.180927 3.075557 0.000000 24 H 2.185542 2.440230 1.795704 0.000000 25 H 2.866419 2.603718 4.118411 4.255293 0.000000 26 H 3.509319 3.820714 4.222293 5.042322 1.796847 27 H 2.178059 4.076431 3.846397 4.340772 2.492135 28 H 2.168787 3.992343 2.656434 3.837005 3.104082 29 H 1.116848 2.511838 3.103584 2.491020 2.713272 30 H 1.115699 3.721920 2.484581 2.533451 3.880958 26 27 28 29 30 26 H 0.000000 27 H 2.517717 0.000000 28 H 2.472089 1.797470 0.000000 29 H 3.865737 2.482132 3.092760 0.000000 30 H 4.339837 2.525444 2.473997 1.796361 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.970009 -1.467857 -0.247732 2 6 0 3.224280 -0.707187 0.185672 3 6 0 3.188331 0.747575 -0.297454 4 6 0 1.928496 1.490895 0.164973 5 6 0 0.690013 0.750972 -0.234949 6 6 0 0.769572 -0.711186 0.228101 7 1 0 4.089993 1.288442 0.075558 8 1 0 3.309607 -0.725325 1.299120 9 1 0 4.127914 -1.219256 -0.221751 10 1 0 1.948998 -1.561509 -1.361560 11 1 0 1.979891 -2.505023 0.166006 12 1 0 1.931816 1.602077 1.275348 13 1 0 1.920136 2.519039 -0.270034 14 1 0 0.825227 -0.745921 1.370135 15 1 0 3.232957 0.759444 -1.413408 16 6 0 -1.958212 -1.466708 -0.238108 17 6 0 -0.773539 -0.711757 0.284934 18 6 0 -0.690660 0.751667 -0.184127 19 6 0 -1.937810 1.489612 0.188644 20 6 0 -3.181742 0.745499 -0.312073 21 6 0 -3.228541 -0.712285 0.159677 22 1 0 -0.841785 -0.746607 1.421360 23 1 0 -1.900168 -1.554854 -1.350933 24 1 0 -1.979619 -2.505794 0.170235 25 1 0 -1.969447 1.597055 1.298969 26 1 0 -1.920598 2.519269 -0.242393 27 1 0 -4.095448 1.282070 0.037367 28 1 0 -3.194116 0.763823 -1.428894 29 1 0 -3.349029 -0.739127 1.269682 30 1 0 -4.117509 -1.223236 -0.280153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2185903 0.5803502 0.4832991 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.3206619199 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\product_initial_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001177 -0.000080 -0.000294 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.805819107950E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0019 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 -0.023428292 -0.004844548 -0.017165730 2 6 0.006634194 -0.004448166 -0.000154269 3 6 0.005241693 0.001846446 -0.004696772 4 6 -0.010617883 0.028870644 -0.008399119 5 6 -0.011393444 -0.008723690 0.043425529 6 6 0.009807388 -0.012573011 0.005159936 7 1 -0.004844374 0.000575501 -0.001452817 8 1 -0.000918278 0.001204047 -0.004889593 9 1 -0.000741125 0.001800770 0.004797392 10 1 0.000937359 -0.003487512 0.002731120 11 1 0.001046149 0.004989386 -0.001799634 12 1 -0.002409924 0.002357867 -0.002553113 13 1 0.000999431 -0.003977101 0.001384163 14 1 0.020433873 -0.004775294 -0.007335535 15 1 0.002355237 -0.001335325 0.003744730 16 6 -0.006878419 -0.010739796 -0.022674490 17 6 -0.011029462 0.001247123 0.004490853 18 6 0.028649280 -0.018450324 0.013789237 19 6 0.013822962 0.018453776 -0.020821182 20 6 -0.004993115 0.005921135 0.000922306 21 6 -0.004828610 -0.000317712 0.006049348 22 1 -0.012074666 0.007207929 0.007657650 23 1 0.000277100 -0.003067356 0.003469564 24 1 0.000874670 0.005028291 -0.001802712 25 1 -0.000040605 0.001429660 -0.003978872 26 1 -0.001260187 -0.003077385 0.002694500 27 1 0.000984870 -0.001718731 -0.004702758 28 1 0.001222007 -0.000876373 0.004325358 29 1 -0.002715759 0.001991153 -0.003852918 30 1 0.004887929 -0.000511406 0.001637828 ------------------------------------------------------------------- Cartesian Forces: Max 0.043425529 RMS 0.009862874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024055583 RMS 0.005091900 Search for a local minimum. Step number 2 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.56D-02 DEPred=-5.41D-02 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 4.38D-01 DXNew= 5.0454D-01 1.3148D+00 Trust test= 8.43D-01 RLast= 4.38D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00796 0.00801 0.00861 0.00871 0.01151 Eigenvalues --- 0.01440 0.01556 0.01853 0.02290 0.02514 Eigenvalues --- 0.02812 0.03016 0.03234 0.03287 0.04106 Eigenvalues --- 0.04351 0.04442 0.04488 0.04515 0.05021 Eigenvalues --- 0.05033 0.05266 0.05292 0.05836 0.05890 Eigenvalues --- 0.06011 0.06024 0.06857 0.07067 0.07869 Eigenvalues --- 0.07872 0.08200 0.08202 0.08396 0.08414 Eigenvalues --- 0.08495 0.08606 0.08840 0.09108 0.09156 Eigenvalues --- 0.10333 0.10763 0.10884 0.12185 0.12193 Eigenvalues --- 0.13643 0.14740 0.15540 0.16042 0.17355 Eigenvalues --- 0.18179 0.19723 0.22034 0.25108 0.28255 Eigenvalues --- 0.29268 0.29539 0.29653 0.30341 0.30581 Eigenvalues --- 0.30837 0.30849 0.31074 0.31381 0.31384 Eigenvalues --- 0.31385 0.31385 0.31386 0.31386 0.31386 Eigenvalues --- 0.31393 0.31427 0.31464 0.31466 0.31468 Eigenvalues --- 0.31470 0.31470 0.31472 0.31475 0.31525 Eigenvalues --- 0.33002 0.33146 0.37402 0.49590 RFO step: Lambda=-6.50404169D-02 EMin= 7.96102190D-03 Quartic linear search produced a step of 1.51247. Iteration 1 RMS(Cart)= 0.13513204 RMS(Int)= 0.01462269 Iteration 2 RMS(Cart)= 0.02584492 RMS(Int)= 0.00667364 Iteration 3 RMS(Cart)= 0.00074326 RMS(Int)= 0.00666768 Iteration 4 RMS(Cart)= 0.00000666 RMS(Int)= 0.00666768 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00666768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89051 0.00770 0.04140 0.00251 0.04081 2.93132 R2 2.82830 0.00390 0.03176 -0.01401 0.02451 2.85280 R3 2.11263 -0.00403 -0.01092 -0.01017 -0.02109 2.09154 R4 2.11023 -0.00513 -0.01213 -0.01510 -0.02723 2.08300 R5 2.89753 0.00732 0.05182 -0.01599 0.01828 2.91582 R6 2.11056 -0.00479 -0.01403 -0.01079 -0.02482 2.08574 R7 2.10835 -0.00502 -0.01517 -0.01067 -0.02583 2.08251 R8 2.89908 0.00852 0.05343 -0.02022 0.02578 2.92487 R9 2.10827 -0.00489 -0.01493 -0.01020 -0.02512 2.08315 R10 2.11065 -0.00442 -0.01364 -0.00907 -0.02271 2.08794 R11 2.82908 -0.01087 -0.05156 -0.00894 -0.05639 2.77269 R12 2.10881 -0.00393 -0.01666 -0.00242 -0.01908 2.08973 R13 2.10972 -0.00353 -0.01285 -0.00474 -0.01759 2.09213 R14 2.90222 0.00649 0.05961 -0.04497 0.03819 2.94041 R15 2.61086 -0.02406 -0.05257 -0.07034 -0.12677 2.48409 R16 2.16169 0.00328 0.06332 -0.05975 0.00357 2.16526 R17 2.91803 0.01275 0.21195 -0.15785 0.05788 2.97592 R18 2.83268 0.00368 0.03443 -0.01944 0.01982 2.85250 R19 2.89142 0.00776 0.04312 -0.00018 0.04076 2.93218 R20 2.11237 -0.00428 -0.01131 -0.01120 -0.02250 2.08987 R21 2.11016 -0.00510 -0.01224 -0.01478 -0.02703 2.08313 R22 2.90827 0.00697 0.06536 -0.04222 0.02865 2.93693 R23 2.15241 0.00024 0.04927 -0.06018 -0.01091 2.14150 R24 2.82759 -0.01166 -0.05470 -0.00892 -0.06070 2.76690 R25 2.89800 0.00833 0.05267 -0.01941 0.02792 2.92592 R26 2.10886 -0.00400 -0.01658 -0.00295 -0.01953 2.08933 R27 2.10963 -0.00350 -0.01298 -0.00443 -0.01741 2.09222 R28 2.89682 0.00705 0.05104 -0.01673 0.02212 2.91894 R29 2.10844 -0.00492 -0.01491 -0.01039 -0.02531 2.08314 R30 2.11090 -0.00435 -0.01365 -0.00869 -0.02234 2.08856 R31 2.11054 -0.00480 -0.01404 -0.01084 -0.02488 2.08566 R32 2.10837 -0.00502 -0.01509 -0.01077 -0.02586 2.08250 A1 1.89251 -0.01084 -0.05673 -0.01480 -0.06661 1.82591 A2 1.91704 0.00260 0.01146 -0.01686 0.00221 1.91925 A3 1.92800 0.00402 0.02346 0.02068 0.03445 1.96244 A4 1.92200 0.00245 0.01041 0.01312 0.02170 1.94371 A5 1.93785 0.00488 0.02708 0.00032 0.02643 1.96429 A6 1.86659 -0.00280 -0.01422 -0.00226 -0.01641 1.85018 A7 1.94263 -0.00001 -0.00153 0.00728 0.00918 1.95181 A8 1.91458 0.00139 0.00793 0.00566 0.00903 1.92361 A9 1.90967 -0.00075 -0.00378 -0.00152 -0.00298 1.90670 A10 1.90850 -0.00095 -0.00110 0.01268 0.01115 1.91966 A11 1.91706 0.00112 0.00728 -0.01779 -0.01237 1.90469 A12 1.86997 -0.00083 -0.00905 -0.00684 -0.01526 1.85471 A13 1.96490 0.00444 0.03535 0.02523 0.06083 2.02573 A14 1.91311 -0.00030 0.00061 0.01091 0.00999 1.92310 A15 1.90071 -0.00172 -0.01379 -0.01764 -0.03060 1.87011 A16 1.90500 -0.00203 -0.01155 0.00173 -0.00829 1.89671 A17 1.90586 -0.00054 -0.00575 -0.01247 -0.02113 1.88473 A18 1.87194 -0.00004 -0.00659 -0.00953 -0.01633 1.85562 A19 1.93838 -0.00112 -0.00541 -0.03329 -0.03781 1.90056 A20 1.92384 0.00212 0.02156 0.01400 0.04469 1.96853 A21 1.91231 -0.00092 -0.00051 -0.00778 -0.01776 1.89455 A22 1.89389 -0.00223 -0.02405 -0.00781 -0.03141 1.86249 A23 1.92291 0.00312 0.01584 0.04199 0.05758 1.98049 A24 1.87127 -0.00095 -0.00750 -0.00577 -0.01266 1.85861 A25 1.92533 -0.00065 0.00216 0.07298 0.06609 1.99141 A26 2.52634 0.00154 0.02456 0.04880 0.03889 2.56523 A27 1.61196 0.00676 0.05054 -0.01164 0.03438 1.64634 A28 2.01199 0.01052 0.06115 -0.01862 0.02582 2.03782 A29 1.83696 -0.00719 -0.11614 0.04068 -0.06445 1.77251 A30 2.52016 -0.00979 -0.05913 -0.07369 -0.13142 2.38874 A31 1.90969 -0.00064 0.00405 -0.02805 -0.02216 1.88753 A32 1.53047 -0.00670 -0.04939 0.01326 -0.03777 1.49270 A33 1.58266 0.01536 0.18861 0.07285 0.26179 1.84445 A34 1.89348 -0.00978 -0.05344 -0.01113 -0.06075 1.83273 A35 1.92415 0.00232 0.01002 0.01092 0.01946 1.94361 A36 1.93501 0.00422 0.02455 -0.00069 0.02332 1.95833 A37 1.91857 0.00250 0.01369 -0.01312 0.00546 1.92403 A38 1.92605 0.00362 0.02058 0.01621 0.03026 1.95631 A39 1.86677 -0.00259 -0.01395 -0.00197 -0.01594 1.85083 A40 2.46088 -0.00735 -0.05212 -0.06721 -0.12005 2.34082 A41 1.50536 -0.00574 -0.04072 0.01533 -0.02406 1.48130 A42 1.66756 0.01127 0.14840 0.05044 0.19761 1.86517 A43 1.99887 0.00732 0.04307 -0.02406 0.00990 2.00877 A44 1.86019 -0.00445 -0.08437 0.04064 -0.03660 1.82359 A45 1.91390 -0.00003 0.00745 -0.01465 -0.00950 1.90441 A46 1.63539 0.00568 0.03957 -0.01695 0.02740 1.66279 A47 2.57240 -0.00251 0.00275 0.02593 -0.00510 2.56730 A48 1.92639 0.00149 0.00896 0.07078 0.07668 2.00307 A49 1.93418 -0.00249 -0.01176 -0.03221 -0.04352 1.89065 A50 1.89545 -0.00191 -0.02137 -0.00600 -0.02689 1.86856 A51 1.92392 0.00368 0.01705 0.03936 0.05639 1.98032 A52 1.92685 0.00283 0.02579 0.01267 0.04426 1.97111 A53 1.91131 -0.00089 -0.00170 -0.00748 -0.01506 1.89625 A54 1.87108 -0.00113 -0.00778 -0.00497 -0.01237 1.85871 A55 1.96678 0.00447 0.03468 0.02064 0.05370 2.02048 A56 1.90568 -0.00185 -0.00981 0.00353 -0.00530 1.90038 A57 1.90442 -0.00073 -0.00718 -0.01164 -0.02001 1.88441 A58 1.91341 -0.00011 0.00173 0.01143 0.01246 1.92587 A59 1.89964 -0.00194 -0.01452 -0.01603 -0.02945 1.87019 A60 1.87148 -0.00004 -0.00666 -0.00960 -0.01665 1.85483 A61 1.94286 0.00006 0.00057 0.00941 0.01134 1.95420 A62 1.91357 0.00114 0.00604 0.00429 0.00760 1.92117 A63 1.91052 -0.00057 -0.00274 -0.00187 -0.00289 1.90763 A64 1.90923 -0.00058 -0.00078 0.01114 0.01010 1.91932 A65 1.91614 0.00073 0.00565 -0.01662 -0.01174 1.90440 A66 1.87008 -0.00082 -0.00907 -0.00697 -0.01576 1.85433 D1 -0.95132 0.00266 0.01639 -0.01972 -0.00735 -0.95867 D2 1.16322 0.00240 0.01933 0.00478 0.01923 1.18245 D3 -3.07330 0.00177 0.01079 -0.00110 0.00423 -3.06907 D4 1.14975 0.00055 0.00092 -0.02288 -0.01941 1.13034 D5 -3.01890 0.00029 0.00386 0.00163 0.00718 -3.01172 D6 -0.97224 -0.00034 -0.00468 -0.00425 -0.00782 -0.98006 D7 -3.07854 0.00113 0.00438 -0.02346 -0.01709 -3.09563 D8 -0.96400 0.00087 0.00732 0.00104 0.00949 -0.95451 D9 1.08266 0.00024 -0.00122 -0.00484 -0.00551 1.07715 D10 0.97616 0.00179 0.00100 -0.00850 0.00273 0.97889 D11 -1.12960 0.00142 0.03986 0.00896 0.06067 -1.06894 D12 -3.11394 -0.00771 -0.08524 -0.13249 -0.19671 2.97254 D13 -1.12182 0.00385 0.01605 0.01339 0.02819 -1.09363 D14 3.05560 0.00348 0.05491 0.03085 0.08613 -3.14146 D15 1.07127 -0.00564 -0.07019 -0.11060 -0.17126 0.90002 D16 3.09733 0.00273 0.01055 0.00767 0.01731 3.11465 D17 0.99157 0.00236 0.04941 0.02513 0.07525 1.06683 D18 -0.99276 -0.00677 -0.07569 -0.11631 -0.18213 -1.17489 D19 0.96966 0.00157 0.00793 0.00653 0.00652 0.97618 D20 3.09355 0.00176 0.01721 0.03351 0.04732 3.14087 D21 -1.14663 0.00055 0.00160 0.01808 0.01600 -1.13062 D22 -1.14843 0.00047 -0.00029 -0.01379 -0.01876 -1.16719 D23 0.97546 0.00066 0.00899 0.01319 0.02203 0.99750 D24 3.01847 -0.00055 -0.00662 -0.00225 -0.00928 3.00919 D25 3.08734 0.00138 0.00707 -0.00261 0.00041 3.08775 D26 -1.07196 0.00157 0.01635 0.02437 0.04120 -1.03075 D27 0.97105 0.00035 0.00074 0.00894 0.00989 0.98094 D28 -0.94696 0.00261 0.02587 0.06704 0.08956 -0.85740 D29 1.15264 0.00049 0.00654 0.04481 0.05400 1.20663 D30 -3.07529 0.00004 0.00985 0.04142 0.05400 -3.02129 D31 -3.07544 0.00146 0.00969 0.03507 0.03977 -3.03567 D32 -0.97585 -0.00066 -0.00964 0.01283 0.00421 -0.97164 D33 1.07941 -0.00111 -0.00632 0.00944 0.00421 1.08362 D34 1.16639 0.00297 0.02761 0.05260 0.07516 1.24155 D35 -3.01720 0.00085 0.00827 0.03037 0.03960 -2.97761 D36 -0.96194 0.00040 0.01159 0.02698 0.03960 -0.92234 D37 0.90917 -0.00754 -0.06403 -0.05373 -0.10343 0.80574 D38 3.12320 0.00907 0.08548 0.14304 0.25046 -2.90953 D39 -1.20809 -0.00801 -0.07160 -0.04516 -0.11582 -1.32391 D40 1.00595 0.00860 0.07791 0.15162 0.23807 1.24401 D41 3.03131 -0.00733 -0.05756 -0.05733 -0.11352 2.91779 D42 -1.03784 0.00928 0.09195 0.13944 0.24037 -0.79747 D43 -0.97345 -0.00351 -0.00109 0.01381 0.00439 -0.96906 D44 1.09218 -0.00633 -0.10635 0.03352 -0.07742 1.01476 D45 2.66135 0.00764 0.07611 0.11664 0.18684 2.84819 D46 2.64864 -0.01099 -0.07508 -0.09931 -0.17495 2.47368 D47 -1.56892 -0.01380 -0.18034 -0.07960 -0.25677 -1.82568 D48 0.00025 0.00016 0.00211 0.00352 0.00750 0.00774 D49 -2.29221 -0.01374 -0.12634 -0.20258 -0.33729 -2.62950 D50 0.12427 -0.00069 -0.00776 -0.00948 -0.02238 0.10188 D51 -0.00025 -0.00016 -0.00206 -0.00353 -0.00761 -0.00785 D52 2.41623 0.01288 0.11652 0.18958 0.30730 2.72353 D53 -0.12600 0.00084 0.01108 0.02834 0.03510 -0.09090 D54 -2.31566 0.00215 0.03974 0.10230 0.12328 -2.19238 D55 2.05793 0.00303 0.03928 0.11758 0.14021 2.19813 D56 2.18944 -0.00145 -0.03061 -0.07713 -0.09452 2.09492 D57 -0.00022 -0.00014 -0.00194 -0.00316 -0.00633 -0.00656 D58 -1.90982 0.00074 -0.00241 0.01212 0.01060 -1.89923 D59 -2.18426 -0.00267 -0.03165 -0.10804 -0.12587 -2.31013 D60 1.90927 -0.00137 -0.00298 -0.03408 -0.03769 1.87158 D61 -0.00033 -0.00048 -0.00345 -0.01880 -0.02076 -0.02110 D62 -3.02236 0.00591 0.06445 0.09123 0.13967 -2.88269 D63 -0.98566 -0.00182 -0.00621 0.00631 -0.00404 -0.98970 D64 1.13397 -0.00046 -0.02916 0.00179 -0.03569 1.09828 D65 -0.92063 0.00427 0.05379 0.07481 0.12015 -0.80047 D66 1.11608 -0.00346 -0.01687 -0.01012 -0.02356 1.09252 D67 -3.04748 -0.00210 -0.03982 -0.01464 -0.05521 -3.10269 D68 1.14321 0.00516 0.05786 0.07883 0.12798 1.27119 D69 -3.10327 -0.00258 -0.01280 -0.00610 -0.01573 -3.11900 D70 -0.98364 -0.00122 -0.03575 -0.01062 -0.04739 -1.03103 D71 0.95408 -0.00185 -0.01276 0.02059 0.01014 0.96422 D72 -1.16084 -0.00193 -0.01620 -0.00244 -0.01556 -1.17640 D73 3.07563 -0.00128 -0.00713 0.00459 0.00080 3.07644 D74 -1.15112 -0.00014 -0.00012 0.02204 0.02006 -1.13106 D75 3.01715 -0.00022 -0.00356 -0.00099 -0.00564 3.01151 D76 0.97044 0.00044 0.00551 0.00604 0.01072 0.98116 D77 3.07719 -0.00068 -0.00353 0.02266 0.01764 3.09483 D78 0.96227 -0.00076 -0.00697 -0.00037 -0.00805 0.95422 D79 -1.08444 -0.00010 0.00210 0.00666 0.00831 -1.07613 D80 0.00025 0.00016 0.00212 0.00352 0.00752 0.00777 D81 -2.75015 -0.00407 -0.05196 -0.09223 -0.14276 -2.89291 D82 -2.54276 0.00927 0.07117 0.08857 0.16174 -2.38102 D83 0.99003 0.00504 0.01709 -0.00718 0.01146 1.00148 D84 1.65053 0.01011 0.14501 0.06308 0.20892 1.85945 D85 -1.09987 0.00588 0.09093 -0.03268 0.05864 -1.04123 D86 3.00324 -0.00881 -0.08547 -0.14578 -0.24729 2.75595 D87 -1.16057 -0.00811 -0.07489 -0.15418 -0.23600 -1.39657 D88 0.88448 -0.00850 -0.08703 -0.14137 -0.23562 0.64886 D89 -0.92219 0.00568 0.04782 0.04416 0.08391 -0.83828 D90 1.19718 0.00638 0.05840 0.03576 0.09520 1.29238 D91 -3.04096 0.00599 0.04627 0.04857 0.09558 -2.94538 D92 0.94663 -0.00303 -0.02641 -0.06500 -0.08969 0.85694 D93 3.07724 -0.00148 -0.00800 -0.03402 -0.03923 3.03801 D94 -1.16559 -0.00299 -0.02579 -0.05012 -0.07282 -1.23841 D95 -1.15416 -0.00086 -0.00907 -0.04475 -0.05553 -1.20969 D96 0.97645 0.00068 0.00934 -0.01377 -0.00506 0.97139 D97 3.01681 -0.00083 -0.00845 -0.02987 -0.03865 2.97815 D98 3.07280 -0.00063 -0.01384 -0.04168 -0.05736 3.01544 D99 -1.07977 0.00092 0.00457 -0.01070 -0.00690 -1.08667 D100 0.96059 -0.00059 -0.01322 -0.02681 -0.04049 0.92010 D101 -0.96482 -0.00111 -0.00336 -0.00237 -0.00047 -0.96529 D102 1.15264 -0.00003 0.00406 0.01660 0.02374 1.17638 D103 -3.08309 -0.00093 -0.00409 0.00502 0.00372 -3.07937 D104 -3.09106 -0.00170 -0.01525 -0.02906 -0.04213 -3.13319 D105 -0.97360 -0.00062 -0.00783 -0.01009 -0.01792 -0.99152 D106 1.07385 -0.00152 -0.01599 -0.02167 -0.03794 1.03591 D107 1.15013 -0.00047 0.00021 -0.01477 -0.01236 1.13777 D108 -3.01560 0.00061 0.00764 0.00420 0.01185 -3.00375 D109 -0.96815 -0.00029 -0.00052 -0.00738 -0.00817 -0.97632 Item Value Threshold Converged? Maximum Force 0.024056 0.000450 NO RMS Force 0.005092 0.000300 NO Maximum Displacement 0.556100 0.001800 NO RMS Displacement 0.150722 0.001200 NO Predicted change in Energy=-2.773337D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949621 -0.506235 -1.219906 2 6 0 -1.410875 -0.391252 -1.378729 3 6 0 -0.932867 1.073211 -1.291250 4 6 0 -1.332036 1.843496 -0.009484 5 6 0 -2.767942 1.658139 0.228466 6 6 0 -3.250379 0.185526 0.087770 7 1 0 0.162289 1.123413 -1.406556 8 1 0 -0.901753 -1.000732 -0.612218 9 1 0 -1.114000 -0.810436 -2.353715 10 1 0 -3.455499 -0.004787 -2.067037 11 1 0 -3.297113 -1.552207 -1.234408 12 1 0 -0.809896 1.473808 0.892500 13 1 0 -1.038321 2.904095 -0.130096 14 1 0 -2.657538 -0.456571 0.828798 15 1 0 -1.361142 1.608045 -2.158036 16 6 0 -6.007698 0.690163 0.546785 17 6 0 -4.533055 0.661029 0.867894 18 6 0 -3.835358 2.049625 0.888262 19 6 0 -4.417752 3.015078 1.822358 20 6 0 -5.953335 3.018898 1.624118 21 6 0 -6.632044 1.631429 1.610646 22 1 0 -4.477323 0.202517 1.902729 23 1 0 -6.190945 1.086400 -0.469315 24 1 0 -6.458499 -0.315579 0.567490 25 1 0 -4.115412 2.705127 2.839674 26 1 0 -4.040222 4.046472 1.682729 27 1 0 -6.410841 3.661873 2.393822 28 1 0 -6.170405 3.497416 0.651797 29 1 0 -6.565550 1.169571 2.610837 30 1 0 -7.706391 1.757284 1.400001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551188 0.000000 3 C 2.562623 1.542983 0.000000 4 C 3.098861 2.622050 1.547772 0.000000 5 C 2.610614 2.936786 2.453401 1.467243 0.000000 6 C 1.509638 2.422203 2.839110 2.537392 1.555997 7 H 3.517752 2.183994 1.102353 2.168718 3.397865 8 H 2.192618 1.103726 2.182497 2.939058 3.355444 9 H 2.178890 1.102019 2.170200 3.547719 3.936628 10 H 1.106794 2.191714 2.850895 3.486942 2.916743 11 H 1.102278 2.219580 3.533512 4.110080 3.567399 12 H 3.600175 2.999685 2.223593 1.105837 2.075781 13 H 4.058461 3.543613 2.170607 1.107107 2.161611 14 H 2.070017 2.536063 3.131985 2.783878 2.201042 15 H 2.805982 2.146388 1.104891 2.161610 2.770737 16 C 3.728860 5.099788 5.411008 4.847826 3.396221 17 C 2.868568 3.987809 4.218193 3.523428 2.125728 18 C 3.429479 4.120103 3.758738 2.667406 1.314522 19 C 4.879593 5.557999 5.060615 3.774903 2.665267 20 C 5.434826 6.424964 6.122921 5.040499 3.734466 21 C 5.112912 6.347299 6.419753 5.546158 4.103951 22 H 3.547824 4.530302 4.850029 4.030161 2.800710 23 H 3.688638 5.085229 5.321948 4.938991 3.539877 24 H 3.942507 5.410361 5.993018 5.592416 4.198894 25 H 5.305856 5.890417 5.464089 4.075204 3.119337 26 H 5.508343 5.998282 5.228813 3.879557 3.072086 27 H 6.512465 7.460538 7.091483 5.905644 4.687689 28 H 5.468634 6.472859 6.089664 5.155828 3.890875 29 H 5.527917 6.702498 6.852933 5.891513 4.509569 30 H 5.883392 7.209097 7.320616 6.528896 5.076475 6 7 8 9 10 6 C 0.000000 7 H 3.841738 0.000000 8 H 2.722726 2.505025 0.000000 9 H 3.393656 2.503157 1.764673 0.000000 10 H 2.172899 3.846747 3.103228 2.492764 0.000000 11 H 2.184045 4.376761 2.535545 2.563016 1.764331 12 H 2.874581 2.520631 2.897579 3.980975 4.236074 13 H 3.511592 2.498328 3.936847 4.329890 4.249245 14 H 1.145806 3.929960 2.335684 3.554732 3.037551 15 H 3.261352 1.766474 3.066970 2.438938 2.644965 16 C 2.840451 6.486292 5.502098 5.883279 3.718701 17 C 1.574787 5.237670 4.258936 4.922795 3.196601 18 C 2.111363 4.701621 4.490229 5.108439 3.619212 19 C 3.518226 5.914479 5.866527 6.556593 5.017261 20 C 4.206463 7.083693 6.832064 7.342078 5.385766 21 C 3.980633 7.451480 6.686227 7.219949 5.127669 22 H 2.190834 5.772817 4.534034 5.518634 4.104405 23 H 3.125515 6.422100 5.687889 5.737971 3.350532 24 H 3.282266 7.057081 5.721763 6.110809 4.006911 25 H 3.830097 6.231454 5.998045 6.952621 5.644017 26 H 4.251429 5.979052 6.371110 6.960259 5.551157 27 H 5.233678 8.005791 7.818325 8.402213 6.486733 28 H 4.451213 7.069352 7.042000 7.290948 5.198865 29 H 4.280721 7.836160 6.868544 7.634566 5.738818 30 H 4.903919 8.378227 7.613066 8.008944 5.761539 11 12 13 14 15 11 H 0.000000 12 H 4.457213 0.000000 13 H 5.116665 1.773020 0.000000 14 H 2.422043 2.672864 3.851677 0.000000 15 H 3.819458 3.102847 2.428270 3.855445 0.000000 16 C 3.943113 5.267899 5.482186 3.552197 5.454268 17 C 3.293272 3.810922 4.270889 2.183603 4.484877 18 C 4.215285 3.079773 3.096867 2.769804 3.949262 19 C 5.608898 4.031969 3.904478 4.017195 5.212114 20 C 6.010132 5.420105 5.219943 4.855275 6.114199 21 C 5.417715 5.868389 5.994964 4.557162 6.479654 22 H 3.783329 4.010831 4.822617 2.213445 5.308098 23 H 3.990222 5.564199 5.474359 4.068270 5.143042 24 H 3.843234 5.934160 6.342811 3.812541 6.091951 25 H 5.949171 4.029152 4.281075 4.020615 5.810911 26 H 6.356658 4.204529 3.688194 4.787317 5.279666 27 H 7.074319 6.197756 5.984008 5.787760 7.101906 28 H 6.108377 5.734805 5.225100 5.292030 5.881658 29 H 5.733817 6.014382 6.408708 4.592664 7.072501 30 H 6.110203 6.920951 6.936824 5.542413 7.276268 16 17 18 19 20 16 C 0.000000 17 C 1.509480 0.000000 18 C 2.585305 1.554154 0.000000 19 C 3.091964 2.542802 1.464178 0.000000 20 C 2.566439 2.854578 2.442704 1.548331 0.000000 21 C 1.551641 2.428808 2.918592 2.619617 1.544635 22 H 2.102007 1.133235 2.202969 2.814340 3.191902 23 H 1.105912 2.172019 2.884373 3.480772 2.858928 24 H 1.102346 2.179757 3.546541 4.102757 3.534174 25 H 3.591402 2.870658 2.077527 1.105627 2.225757 26 H 4.052917 3.516826 2.158829 1.107158 2.172405 27 H 3.522092 3.854816 3.391042 2.171939 1.102349 28 H 2.813925 3.282180 2.757619 2.162095 1.105218 29 H 2.191196 2.725344 3.345999 2.939495 2.183674 30 H 2.179974 3.399261 3.915640 3.546206 2.171429 21 22 23 24 25 21 C 0.000000 22 H 2.601908 0.000000 23 H 2.194964 3.056852 0.000000 24 H 2.215656 2.444656 1.764113 0.000000 25 H 2.999462 2.696646 4.228182 4.447195 0.000000 26 H 3.543327 3.874977 4.244871 5.110705 1.772958 27 H 2.187465 3.993346 3.857328 4.376972 2.526488 28 H 2.148118 3.909952 2.659007 3.824793 3.104436 29 H 1.103682 2.407759 3.103962 2.528319 2.900599 30 H 1.102013 3.618966 2.498201 2.558724 3.983239 26 27 28 29 30 26 H 0.000000 27 H 2.504675 0.000000 28 H 2.429395 1.766212 0.000000 29 H 3.938936 2.506512 3.068035 0.000000 30 H 4.331409 2.508703 2.438672 1.764383 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.876202 -1.520083 -0.229635 2 6 0 3.176528 -0.719013 0.041701 3 6 0 3.060594 0.742815 -0.438317 4 6 0 1.877781 1.556682 0.139758 5 6 0 0.646462 0.771478 -0.002056 6 6 0 0.786706 -0.714861 0.436415 7 1 0 3.997211 1.286319 -0.232078 8 1 0 3.422751 -0.744518 1.117309 9 1 0 4.017639 -1.204534 -0.479114 10 1 0 1.705416 -1.605378 -1.319842 11 1 0 1.931170 -2.553035 0.151160 12 1 0 1.993837 1.774227 1.217757 13 1 0 1.838429 2.535564 -0.375923 14 1 0 1.124070 -0.733644 1.531269 15 1 0 2.952154 0.717137 -1.537574 16 6 0 -1.852634 -1.515680 -0.242360 17 6 0 -0.787563 -0.723109 0.475962 18 6 0 -0.667314 0.764269 0.041633 19 6 0 -1.896841 1.546349 0.184573 20 6 0 -3.062326 0.739306 -0.438047 21 6 0 -3.170654 -0.735822 0.007107 22 1 0 -1.088816 -0.767758 1.567509 23 1 0 -1.645005 -1.579070 -1.326756 24 1 0 -1.911918 -2.555838 0.117813 25 1 0 -2.034892 1.739232 1.264457 26 1 0 -1.849141 2.536703 -0.308094 27 1 0 -4.008558 1.269482 -0.241240 28 1 0 -2.929460 0.739771 -1.535249 29 1 0 -3.445522 -0.788139 1.074733 30 1 0 -3.991005 -1.220512 -0.546546 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0728751 0.6100375 0.5004611 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.4024455038 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\product_initial_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004581 -0.000192 -0.000926 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.405827870529E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006090926 0.011735090 -0.006067364 2 6 -0.002691100 0.001370414 -0.000475592 3 6 0.001676740 0.000051232 -0.000592172 4 6 -0.000023470 0.010125816 -0.012452909 5 6 0.025940659 -0.029612009 -0.007547046 6 6 0.002965450 -0.009882109 0.018158452 7 1 0.001380660 -0.001661213 -0.000177166 8 1 -0.000202311 -0.000402806 0.000666175 9 1 0.000818392 -0.000738399 -0.001358841 10 1 -0.000222577 -0.000378468 -0.000074854 11 1 0.001626587 0.000346872 0.000926019 12 1 0.004968018 -0.001731281 -0.000619389 13 1 -0.000513990 0.000752280 0.001099093 14 1 -0.007042422 0.006693195 -0.000590362 15 1 -0.000163666 0.002770193 -0.001864809 16 6 0.002598491 0.006332876 -0.007074149 17 6 0.008725893 -0.008298205 0.004380286 18 6 -0.027099206 -0.004693727 0.024124051 19 6 -0.005704821 0.012289944 -0.008245498 20 6 -0.001412766 0.000256425 0.000955262 21 6 0.002168146 0.000353043 -0.002733450 22 1 0.002850924 0.000917215 -0.005678892 23 1 -0.000099661 -0.000011458 -0.000128346 24 1 -0.000112492 0.000642737 0.001379270 25 1 -0.003295436 0.001341993 0.003944110 26 1 0.001343229 -0.000009631 0.000100091 27 1 -0.001380124 -0.000879406 0.001401839 28 1 0.000115086 0.002579449 -0.001757120 29 1 0.000473826 -0.000521405 0.000332913 30 1 -0.001597132 0.000261343 -0.000029601 ------------------------------------------------------------------- Cartesian Forces: Max 0.029612009 RMS 0.007172829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034730134 RMS 0.003676561 Search for a local minimum. Step number 3 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.00D-02 DEPred=-2.77D-02 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.18D+00 DXNew= 8.4853D-01 3.5485D+00 Trust test= 1.44D+00 RLast= 1.18D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00768 0.00839 0.00874 0.01030 Eigenvalues --- 0.01175 0.01443 0.01820 0.02403 0.02539 Eigenvalues --- 0.02831 0.02894 0.03254 0.03365 0.04025 Eigenvalues --- 0.04206 0.04503 0.04616 0.04662 0.04967 Eigenvalues --- 0.04990 0.05237 0.05279 0.05900 0.05944 Eigenvalues --- 0.05994 0.06021 0.06565 0.07028 0.07347 Eigenvalues --- 0.07390 0.08199 0.08319 0.08341 0.08427 Eigenvalues --- 0.08567 0.08690 0.08832 0.08961 0.08994 Eigenvalues --- 0.09006 0.10600 0.10849 0.12290 0.12366 Eigenvalues --- 0.12463 0.13526 0.16480 0.16783 0.17967 Eigenvalues --- 0.19796 0.21340 0.22311 0.26901 0.28936 Eigenvalues --- 0.29465 0.29638 0.29727 0.30320 0.30526 Eigenvalues --- 0.30837 0.30954 0.31243 0.31382 0.31384 Eigenvalues --- 0.31385 0.31386 0.31386 0.31386 0.31390 Eigenvalues --- 0.31416 0.31435 0.31464 0.31466 0.31470 Eigenvalues --- 0.31470 0.31472 0.31473 0.31489 0.31578 Eigenvalues --- 0.32940 0.33057 0.40357 0.49798 RFO step: Lambda=-2.22318901D-02 EMin= 7.66357097D-03 Quartic linear search produced a step of 0.21205. Iteration 1 RMS(Cart)= 0.10664089 RMS(Int)= 0.00580381 Iteration 2 RMS(Cart)= 0.01052719 RMS(Int)= 0.00335644 Iteration 3 RMS(Cart)= 0.00003572 RMS(Int)= 0.00335638 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00335638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93132 0.00008 0.00865 -0.00648 0.00092 2.93224 R2 2.85280 0.00014 0.00520 -0.00110 0.00719 2.85999 R3 2.09154 -0.00001 -0.00447 0.00233 -0.00214 2.08940 R4 2.08300 -0.00085 -0.00577 0.00042 -0.00535 2.07765 R5 2.91582 -0.00080 0.00388 -0.00174 -0.00540 2.91041 R6 2.08574 0.00059 -0.00526 0.00463 -0.00064 2.08510 R7 2.08251 0.00170 -0.00548 0.00818 0.00270 2.08522 R8 2.92487 0.00075 0.00547 -0.00123 0.00060 2.92547 R9 2.08315 0.00131 -0.00533 0.00689 0.00157 2.08471 R10 2.08794 0.00287 -0.00482 0.01145 0.00664 2.09458 R11 2.77269 0.00892 -0.01196 0.03617 0.02613 2.79882 R12 2.08973 0.00242 -0.00405 0.00964 0.00559 2.09532 R13 2.09213 0.00046 -0.00373 0.00341 -0.00032 2.09181 R14 2.94041 -0.00487 0.00810 -0.02271 -0.00481 2.93560 R15 2.48409 0.03473 -0.02688 0.08853 0.05846 2.54254 R16 2.16526 -0.00778 0.00076 -0.02434 -0.02359 2.14167 R17 2.97592 -0.00785 0.01227 -0.02605 -0.01064 2.96528 R18 2.85250 0.00042 0.00420 0.00064 0.00703 2.85953 R19 2.93218 -0.00025 0.00864 -0.00826 -0.00069 2.93149 R20 2.08987 0.00013 -0.00477 0.00294 -0.00183 2.08804 R21 2.08313 -0.00051 -0.00573 0.00145 -0.00428 2.07886 R22 2.93693 -0.00370 0.00608 -0.01582 -0.00701 2.92991 R23 2.14150 -0.00542 -0.00231 -0.01541 -0.01772 2.12378 R24 2.76690 0.01043 -0.01287 0.04233 0.03102 2.79791 R25 2.92592 0.00051 0.00592 -0.00265 0.00070 2.92662 R26 2.08933 0.00235 -0.00414 0.00948 0.00534 2.09467 R27 2.09222 0.00044 -0.00369 0.00330 -0.00039 2.09183 R28 2.91894 -0.00155 0.00469 -0.00590 -0.00665 2.91228 R29 2.08314 0.00104 -0.00537 0.00606 0.00069 2.08383 R30 2.08856 0.00264 -0.00474 0.01071 0.00597 2.09453 R31 2.08566 0.00055 -0.00528 0.00450 -0.00078 2.08488 R32 2.08250 0.00159 -0.00548 0.00784 0.00236 2.08486 A1 1.82591 0.00376 -0.01412 0.02722 0.01562 1.84153 A2 1.91925 -0.00129 0.00047 -0.01372 -0.01023 1.90902 A3 1.96244 -0.00146 0.00731 -0.00535 -0.00248 1.95997 A4 1.94371 0.00004 0.00460 0.00234 0.00660 1.95030 A5 1.96429 -0.00212 0.00560 -0.01551 -0.01091 1.95338 A6 1.85018 0.00096 -0.00348 0.00431 0.00111 1.85128 A7 1.95181 -0.00031 0.00195 -0.00128 0.00247 1.95428 A8 1.92361 -0.00043 0.00191 -0.00313 -0.00332 1.92029 A9 1.90670 0.00048 -0.00063 0.00170 0.00201 1.90871 A10 1.91966 0.00101 0.00237 0.00821 0.01047 1.93013 A11 1.90469 -0.00070 -0.00262 -0.00614 -0.00977 1.89492 A12 1.85471 -0.00005 -0.00324 0.00064 -0.00227 1.85244 A13 2.02573 -0.00029 0.01290 -0.01199 0.00077 2.02650 A14 1.92310 0.00022 0.00212 -0.00038 0.00118 1.92428 A15 1.87011 -0.00013 -0.00649 0.00585 -0.00021 1.86990 A16 1.89671 0.00098 -0.00176 0.01221 0.01154 1.90825 A17 1.88473 -0.00074 -0.00448 -0.00490 -0.01069 1.87404 A18 1.85562 -0.00007 -0.00346 -0.00024 -0.00372 1.85190 A19 1.90056 -0.00277 -0.00802 -0.00057 -0.00760 1.89296 A20 1.96853 0.00064 0.00948 -0.01621 -0.00295 1.96558 A21 1.89455 -0.00115 -0.00377 -0.00241 -0.01030 1.88425 A22 1.86249 0.00232 -0.00666 0.02416 0.01748 1.87997 A23 1.98049 0.00153 0.01221 -0.00438 0.00728 1.98777 A24 1.85861 -0.00038 -0.00268 -0.00095 -0.00347 1.85514 A25 1.99141 0.00340 0.01401 0.03124 0.04264 2.03405 A26 2.56523 0.00627 0.00825 0.03449 0.02089 2.58612 A27 1.64634 -0.00742 0.00729 -0.01702 -0.00995 1.63639 A28 2.03782 -0.00536 0.00548 -0.04219 -0.04445 1.99337 A29 1.77251 0.00726 -0.01367 0.06818 0.05876 1.83127 A30 2.38874 -0.00783 -0.02787 -0.05808 -0.08723 2.30152 A31 1.88753 -0.00076 -0.00470 0.00826 0.00357 1.89109 A32 1.49270 0.00788 -0.00801 0.01993 0.00959 1.50228 A33 1.84445 -0.00122 0.05551 0.00457 0.05968 1.90413 A34 1.83273 0.00366 -0.01288 0.02687 0.01579 1.84852 A35 1.94361 -0.00009 0.00413 0.00111 0.00474 1.94835 A36 1.95833 -0.00180 0.00495 -0.01249 -0.00798 1.95034 A37 1.92403 -0.00137 0.00116 -0.01353 -0.01021 1.91382 A38 1.95631 -0.00144 0.00642 -0.00687 -0.00364 1.95267 A39 1.85083 0.00094 -0.00338 0.00408 0.00087 1.85170 A40 2.34082 -0.00570 -0.02546 -0.04777 -0.07505 2.26577 A41 1.48130 0.00642 -0.00510 0.01809 0.01366 1.49496 A42 1.86517 -0.00057 0.04190 0.01024 0.05120 1.91637 A43 2.00877 -0.00501 0.00210 -0.03644 -0.03831 1.97046 A44 1.82359 0.00502 -0.00776 0.04375 0.03930 1.86289 A45 1.90441 -0.00010 -0.00201 0.01241 0.00843 1.91283 A46 1.66279 -0.00688 0.00581 -0.02105 -0.01340 1.64940 A47 2.56730 0.00531 -0.00108 0.02945 0.00827 2.57558 A48 2.00307 0.00311 0.01626 0.02858 0.04330 2.04637 A49 1.89065 -0.00271 -0.00923 0.00242 -0.00579 1.88486 A50 1.86856 0.00224 -0.00570 0.02238 0.01671 1.88528 A51 1.98032 0.00166 0.01196 -0.00328 0.00808 1.98840 A52 1.97111 0.00017 0.00938 -0.01983 -0.00820 1.96291 A53 1.89625 -0.00084 -0.00319 -0.00139 -0.00725 1.88900 A54 1.85871 -0.00036 -0.00262 -0.00089 -0.00343 1.85528 A55 2.02048 -0.00011 0.01139 -0.01134 -0.00105 2.01943 A56 1.90038 0.00078 -0.00112 0.01050 0.01034 1.91072 A57 1.88441 -0.00060 -0.00424 -0.00320 -0.00799 1.87642 A58 1.92587 0.00011 0.00264 -0.00239 0.00003 1.92589 A59 1.87019 -0.00023 -0.00625 0.00654 0.00100 1.87118 A60 1.85483 0.00002 -0.00353 0.00060 -0.00308 1.85175 A61 1.95420 0.00033 0.00240 0.00087 0.00440 1.95859 A62 1.92117 -0.00044 0.00161 -0.00254 -0.00231 1.91886 A63 1.90763 0.00013 -0.00061 0.00018 0.00018 1.90781 A64 1.91932 0.00074 0.00214 0.00698 0.00883 1.92816 A65 1.90440 -0.00089 -0.00249 -0.00680 -0.00972 1.89468 A66 1.85433 0.00012 -0.00334 0.00124 -0.00189 1.85243 D1 -0.95867 -0.00191 -0.00156 -0.02999 -0.03335 -0.99202 D2 1.18245 -0.00114 0.00408 -0.02258 -0.02056 1.16190 D3 -3.06907 -0.00116 0.00090 -0.02260 -0.02403 -3.09310 D4 1.13034 -0.00038 -0.00411 -0.01876 -0.02197 1.10837 D5 -3.01172 0.00039 0.00152 -0.01136 -0.00918 -3.02090 D6 -0.98006 0.00038 -0.00166 -0.01137 -0.01265 -0.99271 D7 -3.09563 -0.00095 -0.00362 -0.02578 -0.02881 -3.12443 D8 -0.95451 -0.00017 0.00201 -0.01837 -0.01601 -0.97052 D9 1.07715 -0.00019 -0.00117 -0.01839 -0.01948 1.05767 D10 0.97889 0.00084 0.00058 0.00206 0.00462 0.98350 D11 -1.06894 -0.00049 0.01286 -0.03322 -0.01572 -1.08466 D12 2.97254 -0.00064 -0.04171 -0.08121 -0.11125 2.86129 D13 -1.09363 0.00013 0.00598 0.00115 0.00405 -1.08958 D14 -3.14146 -0.00120 0.01826 -0.03414 -0.01629 3.12544 D15 0.90002 -0.00135 -0.03631 -0.08213 -0.11181 0.78821 D16 3.11465 0.00031 0.00367 0.00452 0.00550 3.12015 D17 1.06683 -0.00102 0.01596 -0.03077 -0.01483 1.05199 D18 -1.17489 -0.00117 -0.03862 -0.07876 -0.11036 -1.28524 D19 0.97618 -0.00083 0.00138 -0.00550 -0.00740 0.96878 D20 3.14087 0.00046 0.01003 0.00145 0.00992 -3.13240 D21 -1.13062 0.00042 0.00339 0.00421 0.00601 -1.12462 D22 -1.16719 -0.00078 -0.00398 -0.00645 -0.01239 -1.17958 D23 0.99750 0.00050 0.00467 0.00050 0.00492 1.00242 D24 3.00919 0.00046 -0.00197 0.00326 0.00102 3.01021 D25 3.08775 -0.00090 0.00009 -0.00833 -0.00988 3.07787 D26 -1.03075 0.00039 0.00874 -0.00138 0.00744 -1.02331 D27 0.98094 0.00035 0.00210 0.00137 0.00353 0.98447 D28 -0.85740 0.00150 0.01899 0.02712 0.04458 -0.81281 D29 1.20663 0.00295 0.01145 0.04691 0.05952 1.26615 D30 -3.02129 0.00210 0.01145 0.03442 0.04688 -2.97441 D31 -3.03567 0.00061 0.00843 0.02650 0.03269 -3.00298 D32 -0.97164 0.00206 0.00089 0.04629 0.04763 -0.92401 D33 1.08362 0.00122 0.00089 0.03381 0.03499 1.11862 D34 1.24155 0.00057 0.01594 0.02306 0.03680 1.27835 D35 -2.97761 0.00202 0.00840 0.04285 0.05173 -2.92588 D36 -0.92234 0.00118 0.00840 0.03037 0.03909 -0.88325 D37 0.80574 0.00252 -0.02193 -0.00512 -0.02161 0.78412 D38 -2.90953 0.00721 0.05311 0.15277 0.21508 -2.69445 D39 -1.32391 0.00196 -0.02456 0.00036 -0.02404 -1.34795 D40 1.24401 0.00665 0.05048 0.15825 0.21265 1.45667 D41 2.91779 0.00009 -0.02407 -0.01149 -0.03536 2.88243 D42 -0.79747 0.00478 0.05097 0.14640 0.20133 -0.59614 D43 -0.96906 -0.00126 0.00093 0.01728 0.01478 -0.95428 D44 1.01476 0.00426 -0.01642 0.08454 0.06479 1.07955 D45 2.84819 0.00548 0.03962 0.09575 0.13082 2.97901 D46 2.47368 -0.00668 -0.03710 -0.07549 -0.11073 2.36295 D47 -1.82568 -0.00116 -0.05445 -0.00824 -0.06072 -1.88640 D48 0.00774 0.00006 0.00159 0.00298 0.00531 0.01305 D49 -2.62950 -0.00539 -0.07152 -0.15162 -0.22436 -2.85387 D50 0.10188 -0.00032 -0.00475 -0.00587 -0.01262 0.08926 D51 -0.00785 -0.00005 -0.00161 -0.00299 -0.00537 -0.01322 D52 2.72353 0.00503 0.06516 0.14276 0.20638 2.92991 D53 -0.09090 0.00062 0.00744 0.02183 0.02776 -0.06314 D54 -2.19238 0.00375 0.02614 0.07817 0.09759 -2.09479 D55 2.19813 0.00200 0.02973 0.05990 0.08299 2.28113 D56 2.09492 -0.00328 -0.02004 -0.05913 -0.07461 2.02032 D57 -0.00656 -0.00015 -0.00134 -0.00279 -0.00478 -0.01134 D58 -1.89923 -0.00190 0.00225 -0.02106 -0.01937 -1.91860 D59 -2.31013 -0.00195 -0.02669 -0.04515 -0.06653 -2.37666 D60 1.87158 0.00118 -0.00799 0.01119 0.00330 1.87487 D61 -0.02110 -0.00057 -0.00440 -0.00708 -0.01129 -0.03239 D62 -2.88269 0.00011 0.02962 0.05704 0.07771 -2.80499 D63 -0.98970 -0.00009 -0.00086 0.00426 0.00311 -0.98658 D64 1.09828 0.00040 -0.00757 0.02910 0.01788 1.11616 D65 -0.80047 0.00061 0.02548 0.05754 0.07757 -0.72290 D66 1.09252 0.00041 -0.00500 0.00476 0.00297 1.09550 D67 -3.10269 0.00090 -0.01171 0.02960 0.01775 -3.08494 D68 1.27119 0.00053 0.02714 0.05512 0.07653 1.34772 D69 -3.11900 0.00033 -0.00334 0.00234 0.00194 -3.11707 D70 -1.03103 0.00082 -0.01005 0.02719 0.01671 -1.01432 D71 0.96422 0.00180 0.00215 0.02906 0.03196 0.99617 D72 -1.17640 0.00094 -0.00330 0.02132 0.01920 -1.15720 D73 3.07644 0.00099 0.00017 0.02118 0.02269 3.09913 D74 -1.13106 0.00050 0.00425 0.01921 0.02256 -1.10850 D75 3.01151 -0.00036 -0.00120 0.01146 0.00980 3.02131 D76 0.98116 -0.00031 0.00227 0.01132 0.01330 0.99446 D77 3.09483 0.00114 0.00374 0.02729 0.03033 3.12517 D78 0.95422 0.00029 -0.00171 0.01954 0.01757 0.97179 D79 -1.07613 0.00033 0.00176 0.01940 0.02107 -1.05506 D80 0.00777 0.00006 0.00160 0.00297 0.00533 0.01310 D81 -2.89291 -0.00448 -0.03027 -0.08732 -0.11637 -3.00928 D82 -2.38102 0.00476 0.03430 0.06135 0.09575 -2.28527 D83 1.00148 0.00023 0.00243 -0.02893 -0.02595 0.97554 D84 1.85945 0.00160 0.04430 0.01994 0.06451 1.92396 D85 -1.04123 -0.00293 0.01243 -0.07034 -0.05719 -1.09842 D86 2.75595 -0.00646 -0.05244 -0.14252 -0.20158 2.55437 D87 -1.39657 -0.00650 -0.05004 -0.15184 -0.20500 -1.60157 D88 0.64886 -0.00455 -0.04996 -0.14034 -0.19350 0.45535 D89 -0.83828 -0.00179 0.01779 0.01311 0.02813 -0.81015 D90 1.29238 -0.00183 0.02019 0.00379 0.02471 1.31709 D91 -2.94538 0.00012 0.02027 0.01529 0.03621 -2.90917 D92 0.85694 -0.00168 -0.01902 -0.02630 -0.04410 0.81283 D93 3.03801 -0.00097 -0.00832 -0.02938 -0.03623 3.00178 D94 -1.23841 -0.00087 -0.01544 -0.02493 -0.03879 -1.27720 D95 -1.20969 -0.00277 -0.01177 -0.04372 -0.05609 -1.26577 D96 0.97139 -0.00207 -0.00107 -0.04680 -0.04822 0.92317 D97 2.97815 -0.00196 -0.00820 -0.04235 -0.05078 2.92738 D98 3.01544 -0.00188 -0.01216 -0.02968 -0.04230 2.97314 D99 -1.08667 -0.00117 -0.00146 -0.03275 -0.03443 -1.12110 D100 0.92010 -0.00106 -0.00859 -0.02831 -0.03699 0.88311 D101 -0.96529 0.00045 -0.00010 0.00129 0.00336 -0.96192 D102 1.17638 0.00064 0.00503 0.00362 0.00985 1.18623 D103 -3.07937 0.00068 0.00079 0.00514 0.00691 -3.07246 D104 -3.13319 -0.00060 -0.00893 -0.00213 -0.00988 3.14011 D105 -0.99152 -0.00042 -0.00380 0.00019 -0.00340 -0.99492 D106 1.03591 -0.00037 -0.00804 0.00171 -0.00634 1.02957 D107 1.13777 -0.00055 -0.00262 -0.00524 -0.00680 1.13097 D108 -3.00375 -0.00037 0.00251 -0.00292 -0.00032 -3.00407 D109 -0.97632 -0.00032 -0.00173 -0.00140 -0.00326 -0.97958 Item Value Threshold Converged? Maximum Force 0.034730 0.000450 NO RMS Force 0.003677 0.000300 NO Maximum Displacement 0.401098 0.001800 NO RMS Displacement 0.108432 0.001200 NO Predicted change in Energy=-1.570445D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000937 -0.479642 -1.138460 2 6 0 -1.483849 -0.349927 -1.437321 3 6 0 -0.998485 1.107959 -1.332556 4 6 0 -1.281370 1.825411 0.009765 5 6 0 -2.689258 1.568584 0.391156 6 6 0 -3.192750 0.106407 0.243663 7 1 0 0.079460 1.168799 -1.559148 8 1 0 -0.907823 -1.000461 -0.757273 9 1 0 -1.279488 -0.715858 -2.458072 10 1 0 -3.574301 0.077002 -1.902588 11 1 0 -3.349685 -1.520786 -1.194833 12 1 0 -0.636348 1.458499 0.833629 13 1 0 -1.040357 2.898074 -0.119128 14 1 0 -2.576936 -0.553846 0.928693 15 1 0 -1.513026 1.681548 -2.129301 16 6 0 -5.912386 0.662363 0.539562 17 6 0 -4.476022 0.585193 1.009322 18 6 0 -3.783421 1.971316 1.062621 19 6 0 -4.432307 3.022409 1.878893 20 6 0 -5.943661 3.025838 1.540858 21 6 0 -6.624291 1.643570 1.507491 22 1 0 -4.495894 0.133916 2.038405 23 1 0 -5.982680 1.044276 -0.494893 24 1 0 -6.392653 -0.327323 0.532563 25 1 0 -4.237543 2.796546 2.946470 26 1 0 -4.034900 4.039791 1.699063 27 1 0 -6.474303 3.697806 2.235741 28 1 0 -6.058980 3.472591 0.533081 29 1 0 -6.665423 1.209086 2.520773 30 1 0 -7.671905 1.775672 1.187749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551677 0.000000 3 C 2.562804 1.540124 0.000000 4 C 3.096547 2.620525 1.548092 0.000000 5 C 2.575286 2.911532 2.458063 1.481070 0.000000 6 C 1.513443 2.440141 2.881384 2.581290 1.553454 7 H 3.518975 2.182958 1.103182 2.178184 3.410178 8 H 2.190361 1.103389 2.187374 2.951853 3.330524 9 H 2.181870 1.103450 2.161493 3.542354 3.914616 10 H 1.105663 2.183742 2.832425 3.459994 2.875653 11 H 1.099447 2.216091 3.529506 4.114125 3.534930 12 H 3.638243 3.024215 2.224046 1.108796 2.102936 13 H 4.036320 3.533246 2.163025 1.106936 2.178717 14 H 2.111493 2.614277 3.219682 2.860731 2.192320 15 H 2.804709 2.146294 1.108404 2.156377 2.783700 16 C 3.549151 4.954265 5.277292 4.804131 3.351390 17 C 2.814732 3.976632 4.225037 3.569741 2.131129 18 C 3.385888 4.114111 3.773344 2.718465 1.345456 19 C 4.839175 5.573449 5.076383 3.854199 2.713889 20 C 5.303467 6.336818 6.032374 5.051953 3.746538 21 C 4.963646 6.250607 6.324748 5.551851 4.091003 22 H 3.564242 4.624628 4.954191 4.160493 2.834719 23 H 3.409882 4.803275 5.054496 4.792407 3.450595 24 H 3.784079 5.289358 5.885214 5.570708 4.162882 25 H 5.380451 6.058114 5.626090 4.278586 3.230279 26 H 5.435614 5.967779 5.196747 3.916521 3.102941 27 H 6.395356 7.401362 7.030266 5.952091 4.718331 28 H 5.269329 6.279008 5.889032 5.080612 3.873036 29 H 5.447040 6.704158 6.853653 5.972691 4.524864 30 H 5.684684 7.049908 7.164658 6.498389 5.050170 6 7 8 9 10 6 C 0.000000 7 H 3.884091 0.000000 8 H 2.729088 2.514641 0.000000 9 H 3.411167 2.491332 1.764044 0.000000 10 H 2.180100 3.828830 3.095606 2.490653 0.000000 11 H 2.177534 4.373287 2.534736 2.555269 1.761902 12 H 2.951509 2.514297 2.941284 3.997093 4.245820 13 H 3.543701 2.513572 3.952641 4.311421 4.190471 14 H 1.133325 4.026574 2.414101 3.630398 3.067386 15 H 3.306584 1.767484 3.072768 2.431087 2.621988 16 C 2.791606 6.368931 5.430692 5.687622 3.431238 17 C 1.569158 5.262133 4.285697 4.892175 3.090401 18 C 2.120724 4.737041 4.518023 5.087815 3.524857 19 C 3.565607 5.967583 5.962789 6.536373 4.869415 20 C 4.215840 7.024003 6.844863 7.193486 5.115352 21 C 3.966813 7.387148 6.693135 7.061126 4.835826 22 H 2.218116 5.911619 4.687950 5.593361 4.047716 23 H 3.034596 6.156110 5.477587 5.391860 2.952544 24 H 3.242061 6.964329 5.674517 5.936270 3.746538 25 H 3.953936 6.448772 6.262747 7.091977 5.599033 26 H 4.277724 5.982182 6.419995 6.891318 5.374732 27 H 5.256911 7.984289 7.875122 8.276377 6.216591 28 H 4.430602 6.882247 6.943171 7.023791 4.861701 29 H 4.296579 7.882945 6.984099 7.583046 5.513871 30 H 4.872430 8.246054 7.565899 7.769345 5.406110 11 12 13 14 15 11 H 0.000000 12 H 4.511430 0.000000 13 H 5.100634 1.772948 0.000000 14 H 2.457941 2.797223 3.921066 0.000000 15 H 3.808083 3.097946 2.396695 3.934490 0.000000 16 C 3.787044 5.343865 5.400828 3.571528 5.245564 17 C 3.249935 3.941653 4.292623 2.215950 4.453346 18 C 4.180790 3.196793 3.127269 2.801783 3.927725 19 C 5.591108 4.236473 3.938638 4.139431 5.136704 20 C 5.906311 5.578915 5.178249 4.952143 5.908275 21 C 5.295162 6.028582 5.949788 4.641629 6.273175 22 H 3.808629 4.254657 4.923033 2.320964 5.353731 23 H 3.741941 5.524474 5.291911 4.022397 4.801584 24 H 3.697012 6.034471 6.282909 3.842905 5.910316 25 H 6.047978 4.384412 4.430597 4.249019 5.867679 26 H 6.305884 4.354561 3.684646 4.880638 5.155339 27 H 6.983250 6.407974 5.976014 5.913915 6.908919 28 H 5.937995 5.792394 5.093331 5.337914 5.564334 29 H 5.679088 6.265653 6.439186 4.728464 6.956551 30 H 5.935058 7.051600 6.851653 5.608250 6.995961 16 17 18 19 20 16 C 0.000000 17 C 1.513200 0.000000 18 C 2.553320 1.550443 0.000000 19 C 3.090997 2.588067 1.480592 0.000000 20 C 2.567019 2.897110 2.450992 1.548700 0.000000 21 C 1.551277 2.446098 2.894109 2.616090 1.541114 22 H 2.128905 1.123858 2.199048 2.893594 3.272124 23 H 1.104942 2.177944 2.849911 3.457098 2.841196 24 H 1.100083 2.175651 3.517497 4.108073 3.530147 25 H 3.626712 2.949491 2.106210 1.108452 2.222422 26 H 4.034404 3.550293 2.178736 1.106950 2.167141 27 H 3.522313 3.896870 3.405558 2.180194 1.102717 28 H 2.814056 3.327106 2.777122 2.158689 1.108377 29 H 2.188873 2.732619 3.318605 2.947364 2.186723 30 H 2.180713 3.415077 3.895413 3.539354 2.162043 21 22 23 24 25 21 C 0.000000 22 H 2.662893 0.000000 23 H 2.186404 3.075206 0.000000 24 H 2.211009 2.465359 1.762109 0.000000 25 H 3.016053 2.825054 4.237798 4.497777 0.000000 26 H 3.533202 3.947598 4.192899 5.098176 1.772779 27 H 2.184658 4.080975 3.839177 4.371400 2.514061 28 H 2.148108 3.981958 2.638042 3.814535 3.098244 29 H 1.103271 2.468912 3.096376 2.527436 2.931868 30 H 1.103260 3.675055 2.493934 2.547222 3.991256 26 27 28 29 30 26 H 0.000000 27 H 2.521045 0.000000 28 H 2.403774 1.766993 0.000000 29 H 3.950664 2.512269 3.072807 0.000000 30 H 4.314567 2.495423 2.430978 1.763796 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.787388 -1.502099 -0.216240 2 6 0 3.131532 -0.739371 -0.077591 3 6 0 3.014656 0.723710 -0.544193 4 6 0 1.914642 1.571244 0.140090 5 6 0 0.661168 0.782662 0.162698 6 6 0 0.784916 -0.705547 0.590645 7 1 0 3.986488 1.235775 -0.442491 8 1 0 3.486859 -0.786621 0.965949 9 1 0 3.901952 -1.242092 -0.686956 10 1 0 1.504228 -1.555406 -1.283700 11 1 0 1.860324 -2.542513 0.131615 12 1 0 2.167585 1.832844 1.187475 13 1 0 1.831651 2.529425 -0.407915 14 1 0 1.173569 -0.739721 1.654698 15 1 0 2.789833 0.703477 -1.629368 16 6 0 -1.761721 -1.498734 -0.233101 17 6 0 -0.783991 -0.716434 0.616501 18 6 0 -0.683665 0.774422 0.202789 19 6 0 -1.939283 1.558790 0.184365 20 6 0 -3.017716 0.718455 -0.543158 21 6 0 -3.118958 -0.757435 -0.111262 22 1 0 -1.146746 -0.789561 1.677688 23 1 0 -1.448179 -1.528290 -1.292212 24 1 0 -1.836476 -2.546961 0.092188 25 1 0 -2.216352 1.787101 1.233066 26 1 0 -1.852236 2.533413 -0.333198 27 1 0 -3.997773 1.214466 -0.445961 28 1 0 -2.774445 0.727788 -1.624468 29 1 0 -3.496958 -0.831960 0.922551 30 1 0 -3.867133 -1.259137 -0.748218 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0056428 0.6194849 0.5111042 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.4960946537 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\product_initial_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001043 0.000093 -0.000283 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.237793810196E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0005 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 -0.001995516 0.009211797 -0.002257139 2 6 -0.003319157 0.000104275 -0.000166390 3 6 -0.000364031 0.001857397 -0.000981774 4 6 -0.009670147 0.004248147 -0.005592476 5 6 0.001002687 -0.009600851 0.008318601 6 6 0.006452923 -0.003238309 0.011348710 7 1 0.000777000 -0.001399491 0.000666703 8 1 0.000184292 0.000225562 0.000999092 9 1 0.000152708 -0.001228819 -0.001025017 10 1 -0.001275287 0.000255840 0.000622762 11 1 0.001327986 -0.001337599 0.000256898 12 1 0.001945906 -0.001227346 -0.002227678 13 1 -0.002033357 0.000627133 0.002378772 14 1 -0.007560781 0.003210629 -0.000586404 15 1 0.000434724 0.001773945 -0.001248977 16 6 0.002061801 0.005462054 -0.003077350 17 6 0.006128033 -0.001448125 0.005175151 18 6 0.002821019 -0.004446981 0.005965416 19 6 0.000230259 -0.000364910 -0.011258168 20 6 0.000539386 0.000878909 -0.001509236 21 6 0.001297635 -0.000956401 -0.002545413 22 1 0.002444455 -0.001361695 -0.005006137 23 1 0.000950859 -0.000281621 -0.000788686 24 1 -0.001011774 -0.000489886 0.001196422 25 1 -0.002814084 0.000647035 0.000575147 26 1 0.002610517 -0.001498409 -0.000515867 27 1 -0.000537804 -0.000947233 0.001450189 28 1 -0.000057479 0.001931062 -0.000741901 29 1 0.000860567 -0.000095824 0.000723910 30 1 -0.001583340 -0.000510285 -0.000149161 ------------------------------------------------------------------- Cartesian Forces: Max 0.011348710 RMS 0.003465190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010627123 RMS 0.001895816 Search for a local minimum. Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.68D-02 DEPred=-1.57D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.68D-01 DXNew= 1.4270D+00 2.3037D+00 Trust test= 1.07D+00 RLast= 7.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00747 0.00755 0.00818 0.00842 0.00893 Eigenvalues --- 0.00987 0.01424 0.01710 0.02441 0.02537 Eigenvalues --- 0.02788 0.02960 0.03269 0.03783 0.04009 Eigenvalues --- 0.04199 0.04487 0.04612 0.04660 0.04972 Eigenvalues --- 0.04986 0.05240 0.05288 0.05857 0.05905 Eigenvalues --- 0.06019 0.06052 0.06508 0.07116 0.07470 Eigenvalues --- 0.07519 0.08103 0.08341 0.08371 0.08406 Eigenvalues --- 0.08520 0.08696 0.08733 0.08903 0.08974 Eigenvalues --- 0.09036 0.10338 0.10889 0.11959 0.12365 Eigenvalues --- 0.12385 0.13184 0.16223 0.16563 0.17851 Eigenvalues --- 0.19889 0.21480 0.25004 0.27867 0.28930 Eigenvalues --- 0.29513 0.29618 0.29860 0.30313 0.30529 Eigenvalues --- 0.30836 0.31035 0.31307 0.31359 0.31383 Eigenvalues --- 0.31385 0.31385 0.31386 0.31386 0.31389 Eigenvalues --- 0.31409 0.31425 0.31457 0.31464 0.31467 Eigenvalues --- 0.31470 0.31472 0.31474 0.31475 0.32234 Eigenvalues --- 0.32933 0.33072 0.39280 0.63163 RFO step: Lambda=-1.70158634D-02 EMin= 7.46925689D-03 Quartic linear search produced a step of 1.33326. Iteration 1 RMS(Cart)= 0.14298951 RMS(Int)= 0.03722008 Iteration 2 RMS(Cart)= 0.08741412 RMS(Int)= 0.00928801 Iteration 3 RMS(Cart)= 0.00399931 RMS(Int)= 0.00894710 Iteration 4 RMS(Cart)= 0.00002890 RMS(Int)= 0.00894709 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00894709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93224 -0.00212 0.00123 -0.00912 -0.01225 2.91999 R2 2.85999 -0.00181 0.00959 -0.00516 0.01324 2.87323 R3 2.08940 0.00036 -0.00285 0.00189 -0.00096 2.08844 R4 2.07765 0.00083 -0.00713 0.00636 -0.00077 2.07688 R5 2.91041 0.00045 -0.00720 0.00788 -0.01434 2.89607 R6 2.08510 0.00058 -0.00085 0.00176 0.00091 2.08601 R7 2.08522 0.00138 0.00360 0.00394 0.00754 2.09276 R8 2.92547 0.00028 0.00081 0.00066 -0.00854 2.91693 R9 2.08471 0.00055 0.00209 0.00003 0.00211 2.08683 R10 2.09458 0.00161 0.00885 0.00288 0.01173 2.10631 R11 2.79882 -0.00649 0.03484 -0.05924 -0.01860 2.78022 R12 2.09532 -0.00012 0.00746 -0.00631 0.00115 2.09647 R13 2.09181 -0.00011 -0.00043 -0.00202 -0.00245 2.08936 R14 2.93560 -0.00540 -0.00641 -0.01875 -0.00665 2.92896 R15 2.54254 -0.00699 0.07794 -0.08879 -0.02058 2.52196 R16 2.14167 -0.00633 -0.03145 -0.01455 -0.04600 2.09568 R17 2.96528 -0.01063 -0.01418 -0.00947 -0.01407 2.95121 R18 2.85953 -0.00068 0.00937 0.00081 0.01673 2.87627 R19 2.93149 -0.00206 -0.00092 -0.00802 -0.01385 2.91764 R20 2.08804 0.00058 -0.00244 0.00285 0.00041 2.08845 R21 2.07886 0.00087 -0.00570 0.00589 0.00019 2.07904 R22 2.92991 -0.00454 -0.00935 -0.01316 -0.01533 2.91458 R23 2.12378 -0.00408 -0.02363 -0.00737 -0.03100 2.09279 R24 2.79791 -0.00657 0.04135 -0.06277 -0.01547 2.78244 R25 2.92662 0.00007 0.00093 -0.00058 -0.00699 2.91963 R26 2.09467 -0.00007 0.00712 -0.00590 0.00122 2.09589 R27 2.09183 -0.00036 -0.00052 -0.00335 -0.00387 2.08796 R28 2.91228 0.00020 -0.00887 0.00680 -0.01401 2.89828 R29 2.08383 0.00060 0.00093 0.00088 0.00180 2.08564 R30 2.09453 0.00146 0.00796 0.00246 0.01042 2.10495 R31 2.08488 0.00067 -0.00104 0.00236 0.00133 2.08621 R32 2.08486 0.00149 0.00314 0.00474 0.00788 2.09274 A1 1.84153 0.00049 0.02083 0.00182 0.03549 1.87702 A2 1.90902 0.00018 -0.01364 0.00635 -0.00562 1.90340 A3 1.95997 -0.00045 -0.00330 -0.00296 -0.01583 1.94414 A4 1.95030 -0.00006 0.00879 -0.01059 -0.00441 1.94589 A5 1.95338 -0.00056 -0.01454 0.00132 -0.01793 1.93545 A6 1.85128 0.00039 0.00147 0.00385 0.00733 1.85861 A7 1.95428 -0.00155 0.00330 -0.00315 0.00354 1.95782 A8 1.92029 0.00013 -0.00443 -0.00436 -0.01248 1.90780 A9 1.90871 0.00056 0.00268 0.00163 0.00594 1.91465 A10 1.93013 0.00069 0.01396 -0.00725 0.00677 1.93690 A11 1.89492 0.00042 -0.01303 0.01182 -0.00328 1.89164 A12 1.85244 -0.00017 -0.00303 0.00192 -0.00052 1.85192 A13 2.02650 -0.00073 0.00102 -0.01332 -0.01819 2.00830 A14 1.92428 0.00023 0.00157 -0.00596 -0.00459 1.91969 A15 1.86990 0.00021 -0.00028 0.01353 0.01685 1.88675 A16 1.90825 0.00052 0.01539 -0.00421 0.01557 1.92382 A17 1.87404 -0.00014 -0.01425 0.00938 -0.00571 1.86834 A18 1.85190 -0.00006 -0.00496 0.00291 -0.00282 1.84908 A19 1.89296 -0.00073 -0.01014 0.00088 -0.00107 1.89189 A20 1.96558 -0.00007 -0.00394 -0.01006 -0.01259 1.95298 A21 1.88425 0.00041 -0.01373 0.02335 0.00359 1.88784 A22 1.87997 0.00120 0.02331 0.00629 0.02898 1.90895 A23 1.98777 -0.00088 0.00971 -0.02573 -0.02054 1.96723 A24 1.85514 0.00005 -0.00463 0.00420 0.00068 1.85581 A25 2.03405 0.00238 0.05685 0.02116 0.07601 2.11006 A26 2.58612 -0.00126 0.02786 -0.02183 -0.05770 2.52842 A27 1.63639 -0.00057 -0.01327 0.01550 0.00692 1.64331 A28 1.99337 -0.00157 -0.05927 -0.01809 -0.09415 1.89922 A29 1.83127 0.00382 0.07835 0.02893 0.11951 1.95077 A30 2.30152 -0.00313 -0.11629 -0.03753 -0.17262 2.12890 A31 1.89109 0.00092 0.00476 0.04117 0.04367 1.93477 A32 1.50228 0.00085 0.01278 -0.01360 -0.00921 1.49307 A33 1.90413 -0.00105 0.07957 0.00670 0.09146 1.99559 A34 1.84852 0.00039 0.02106 0.00233 0.03286 1.88138 A35 1.94835 -0.00005 0.00632 -0.00989 -0.00647 1.94188 A36 1.95034 -0.00042 -0.01064 0.00153 -0.01157 1.93877 A37 1.91382 -0.00008 -0.01362 0.00324 -0.00855 1.90527 A38 1.95267 -0.00020 -0.00485 -0.00054 -0.01307 1.93960 A39 1.85170 0.00035 0.00116 0.00311 0.00570 1.85740 A40 2.26577 -0.00201 -0.10006 -0.03160 -0.14991 2.11586 A41 1.49496 0.00015 0.01821 -0.01431 0.00632 1.50128 A42 1.91637 -0.00058 0.06826 0.00764 0.07966 1.99603 A43 1.97046 -0.00126 -0.05108 -0.01338 -0.07273 1.89773 A44 1.86289 0.00247 0.05239 0.02103 0.08413 1.94702 A45 1.91283 0.00108 0.01123 0.03475 0.03921 1.95205 A46 1.64940 -0.00043 -0.01786 0.01237 -0.00432 1.64508 A47 2.57558 -0.00136 0.01103 -0.02227 -0.06402 2.51156 A48 2.04637 0.00216 0.05773 0.01997 0.07217 2.11854 A49 1.88486 -0.00032 -0.00772 0.00427 0.00581 1.89068 A50 1.88528 0.00097 0.02228 0.00365 0.02579 1.91107 A51 1.98840 -0.00098 0.01077 -0.02698 -0.02173 1.96667 A52 1.96291 -0.00037 -0.01093 -0.00769 -0.02002 1.94289 A53 1.88900 0.00053 -0.00966 0.02116 0.00770 1.89670 A54 1.85528 0.00014 -0.00457 0.00463 0.00122 1.85650 A55 2.01943 -0.00044 -0.00139 -0.01055 -0.01940 2.00004 A56 1.91072 0.00033 0.01378 -0.00554 0.01248 1.92320 A57 1.87642 -0.00017 -0.01065 0.00821 -0.00217 1.87424 A58 1.92589 0.00006 0.00004 -0.00671 -0.00696 1.91894 A59 1.87118 0.00021 0.00133 0.01355 0.01961 1.89079 A60 1.85175 0.00002 -0.00410 0.00316 -0.00199 1.84976 A61 1.95859 -0.00154 0.00586 -0.00588 0.00313 1.96173 A62 1.91886 0.00020 -0.00308 -0.00366 -0.00964 1.90922 A63 1.90781 0.00049 0.00024 0.00246 0.00368 1.91149 A64 1.92816 0.00065 0.01178 -0.00608 0.00457 1.93273 A65 1.89468 0.00044 -0.01296 0.01188 -0.00183 1.89285 A66 1.85243 -0.00015 -0.00252 0.00206 0.00005 1.85248 D1 -0.99202 -0.00093 -0.04447 -0.00877 -0.05658 -1.04860 D2 1.16190 -0.00103 -0.02741 -0.02347 -0.05444 1.10746 D3 -3.09310 -0.00084 -0.03204 -0.02269 -0.05879 3.13130 D4 1.10837 -0.00063 -0.02930 -0.01693 -0.04432 1.06405 D5 -3.02090 -0.00073 -0.01224 -0.03162 -0.04217 -3.06307 D6 -0.99271 -0.00054 -0.01687 -0.03085 -0.04652 -1.03923 D7 -3.12443 -0.00030 -0.03841 -0.00986 -0.04832 3.11043 D8 -0.97052 -0.00040 -0.02135 -0.02456 -0.04618 -1.01670 D9 1.05767 -0.00021 -0.02598 -0.02378 -0.05053 1.00715 D10 0.98350 0.00139 0.00615 0.00112 0.00182 0.98532 D11 -1.08466 -0.00139 -0.02096 -0.05842 -0.07252 -1.15718 D12 2.86129 -0.00136 -0.14832 -0.06779 -0.18887 2.67242 D13 -1.08958 0.00091 0.00540 -0.00194 -0.01086 -1.10045 D14 3.12544 -0.00187 -0.02171 -0.06148 -0.08521 3.04024 D15 0.78821 -0.00184 -0.14907 -0.07085 -0.20155 0.58665 D16 3.12015 0.00083 0.00734 -0.00054 -0.00527 3.11489 D17 1.05199 -0.00195 -0.01978 -0.06009 -0.07961 0.97238 D18 -1.28524 -0.00192 -0.14714 -0.06945 -0.19596 -1.48120 D19 0.96878 -0.00061 -0.00987 -0.00459 -0.01940 0.94938 D20 -3.13240 -0.00028 0.01322 -0.02602 -0.01639 3.13439 D21 -1.12462 -0.00012 0.00801 -0.01818 -0.01281 -1.13743 D22 -1.17958 -0.00018 -0.01652 0.00855 -0.01070 -1.19028 D23 1.00242 0.00015 0.00657 -0.01289 -0.00770 0.99472 D24 3.01021 0.00031 0.00135 -0.00504 -0.00411 3.00609 D25 3.07787 -0.00061 -0.01317 0.00339 -0.01193 3.06594 D26 -1.02331 -0.00028 0.00992 -0.01805 -0.00893 -1.03224 D27 0.98447 -0.00011 0.00471 -0.01020 -0.00534 0.97913 D28 -0.81281 0.00051 0.05944 0.00312 0.05733 -0.75548 D29 1.26615 0.00148 0.07935 0.00536 0.08492 1.35107 D30 -2.97441 0.00177 0.06250 0.01951 0.08077 -2.89364 D31 -3.00298 0.00032 0.04359 0.02520 0.06464 -2.93833 D32 -0.92401 0.00130 0.06350 0.02744 0.09222 -0.83179 D33 1.11862 0.00158 0.04665 0.04159 0.08808 1.20669 D34 1.27835 0.00020 0.04906 0.01894 0.06314 1.34149 D35 -2.92588 0.00118 0.06897 0.02118 0.09073 -2.83515 D36 -0.88325 0.00146 0.05212 0.03533 0.08658 -0.79667 D37 0.78412 0.00151 -0.02882 0.01622 -0.00433 0.77979 D38 -2.69445 0.00515 0.28676 0.11526 0.40748 -2.28697 D39 -1.34795 0.00130 -0.03205 0.02409 -0.00590 -1.35385 D40 1.45667 0.00494 0.28352 0.12314 0.40591 1.86257 D41 2.88243 0.00096 -0.04715 0.02990 -0.01354 2.86889 D42 -0.59614 0.00459 0.26843 0.12894 0.39827 -0.19787 D43 -0.95428 -0.00200 0.01971 -0.01189 0.01232 -0.94195 D44 1.07955 0.00245 0.08638 0.04095 0.13060 1.21016 D45 2.97901 0.00166 0.17442 0.04524 0.22735 -3.07683 D46 2.36295 -0.00349 -0.14763 -0.05563 -0.20646 2.15649 D47 -1.88640 0.00096 -0.08096 -0.00280 -0.08818 -1.97459 D48 0.01305 0.00018 0.00708 0.00150 0.00856 0.02161 D49 -2.85387 -0.00375 -0.29914 -0.09224 -0.37397 3.05535 D50 0.08926 -0.00029 -0.01682 -0.00338 -0.02305 0.06621 D51 -0.01322 -0.00015 -0.00716 -0.00153 -0.00866 -0.02188 D52 2.92991 0.00331 0.27516 0.08733 0.34226 -3.01101 D53 -0.06314 0.00033 0.03701 0.01281 0.04601 -0.01713 D54 -2.09479 0.00256 0.13011 0.05397 0.16605 -1.92874 D55 2.28113 0.00139 0.11065 0.02173 0.11498 2.39610 D56 2.02032 -0.00236 -0.09947 -0.04211 -0.12740 1.89291 D57 -0.01134 -0.00014 -0.00637 -0.00095 -0.00736 -0.01870 D58 -1.91860 -0.00131 -0.02583 -0.03319 -0.05844 -1.97704 D59 -2.37666 -0.00114 -0.08870 -0.00288 -0.07812 -2.45478 D60 1.87487 0.00109 0.00440 0.03827 0.04192 1.91680 D61 -0.03239 -0.00009 -0.01506 0.00603 -0.00915 -0.04154 D62 -2.80499 0.00146 0.10360 0.05911 0.14132 -2.66366 D63 -0.98658 -0.00084 0.00415 0.00494 0.01384 -0.97274 D64 1.11616 0.00139 0.02385 0.05404 0.07194 1.18810 D65 -0.72290 0.00158 0.10342 0.05902 0.14769 -0.57522 D66 1.09550 -0.00073 0.00396 0.00485 0.02021 1.11570 D67 -3.08494 0.00150 0.02366 0.05395 0.07830 -3.00664 D68 1.34772 0.00170 0.10203 0.05736 0.14297 1.49068 D69 -3.11707 -0.00060 0.00258 0.00319 0.01548 -3.10158 D70 -1.01432 0.00163 0.02228 0.05228 0.07358 -0.94074 D71 0.99617 0.00075 0.04261 0.00682 0.04976 1.04593 D72 -1.15720 0.00085 0.02560 0.02147 0.04869 -1.10851 D73 3.09913 0.00064 0.03026 0.01965 0.05200 -3.13206 D74 -1.10850 0.00063 0.03008 0.01550 0.04293 -1.06557 D75 3.02131 0.00074 0.01307 0.03014 0.04186 3.06318 D76 0.99446 0.00052 0.01773 0.02832 0.04517 1.03963 D77 3.12517 0.00037 0.04044 0.00990 0.04909 -3.10893 D78 0.97179 0.00047 0.02343 0.02455 0.04802 1.01981 D79 -1.05506 0.00026 0.02809 0.02273 0.05133 -1.00373 D80 0.01310 0.00017 0.00711 0.00148 0.00861 0.02171 D81 -3.00928 -0.00150 -0.15515 -0.04602 -0.21560 3.05830 D82 -2.28527 0.00270 0.12766 0.04766 0.18325 -2.10202 D83 0.97554 0.00102 -0.03460 0.00016 -0.04097 0.93457 D84 1.92396 -0.00034 0.08601 0.00616 0.09936 2.02332 D85 -1.09842 -0.00201 -0.07625 -0.04134 -0.12486 -1.22328 D86 2.55437 -0.00446 -0.26876 -0.10608 -0.37606 2.17831 D87 -1.60157 -0.00452 -0.27332 -0.11070 -0.38147 -1.98305 D88 0.45535 -0.00429 -0.25799 -0.11872 -0.37605 0.07931 D89 -0.81015 -0.00082 0.03751 -0.00801 0.02522 -0.78493 D90 1.31709 -0.00088 0.03294 -0.01264 0.01980 1.33690 D91 -2.90917 -0.00064 0.04828 -0.02065 0.02523 -2.88393 D92 0.81283 -0.00048 -0.05880 -0.00126 -0.05386 0.75897 D93 3.00178 -0.00045 -0.04831 -0.02320 -0.06784 2.93393 D94 -1.27720 -0.00035 -0.05172 -0.01791 -0.06495 -1.34215 D95 -1.26577 -0.00125 -0.07478 -0.00394 -0.07739 -1.34316 D96 0.92317 -0.00122 -0.06429 -0.02588 -0.09137 0.83180 D97 2.92738 -0.00112 -0.06770 -0.02059 -0.08848 2.83890 D98 2.97314 -0.00154 -0.05640 -0.01855 -0.07206 2.90108 D99 -1.12110 -0.00151 -0.04591 -0.04049 -0.08605 -1.20715 D100 0.88311 -0.00141 -0.04932 -0.03520 -0.08316 0.79995 D101 -0.96192 0.00037 0.00448 0.00110 0.00908 -0.95284 D102 1.18623 0.00001 0.01313 -0.01226 0.00218 1.18841 D103 -3.07246 0.00044 0.00921 -0.00629 0.00372 -3.06875 D104 3.14011 0.00020 -0.01318 0.02265 0.01302 -3.13005 D105 -0.99492 -0.00016 -0.00453 0.00929 0.00612 -0.98880 D106 1.02957 0.00028 -0.00845 0.01526 0.00765 1.03722 D107 1.13097 0.00003 -0.00907 0.01484 0.00813 1.13910 D108 -3.00407 -0.00033 -0.00042 0.00148 0.00123 -3.00284 D109 -0.97958 0.00010 -0.00434 0.00745 0.00276 -0.97681 Item Value Threshold Converged? Maximum Force 0.010627 0.000450 NO RMS Force 0.001896 0.000300 NO Maximum Displacement 0.819991 0.001800 NO RMS Displacement 0.227185 0.001200 NO Predicted change in Energy=-1.366117D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.116406 -0.428882 -0.957039 2 6 0 -1.689153 -0.203130 -1.504400 3 6 0 -1.230997 1.250406 -1.343174 4 6 0 -1.316920 1.807634 0.093745 5 6 0 -2.597471 1.383043 0.680621 6 6 0 -3.101838 -0.073850 0.521305 7 1 0 -0.206654 1.369382 -1.738200 8 1 0 -0.991659 -0.895391 -1.001602 9 1 0 -1.656724 -0.462209 -2.580622 10 1 0 -3.823415 0.207734 -1.519374 11 1 0 -3.443895 -1.467139 -1.107578 12 1 0 -0.482742 1.444811 0.728789 13 1 0 -1.213977 2.907334 0.043724 14 1 0 -2.473342 -0.775437 1.106638 15 1 0 -1.881806 1.891528 -1.981740 16 6 0 -5.707156 0.583867 0.534158 17 6 0 -4.383350 0.417305 1.266584 18 6 0 -3.683012 1.789387 1.342098 19 6 0 -4.368498 2.970945 1.891641 20 6 0 -5.796651 3.020964 1.304349 21 6 0 -6.520871 1.669429 1.271185 22 1 0 -4.526926 -0.027852 2.270415 23 1 0 -5.548759 0.897931 -0.513529 24 1 0 -6.259450 -0.366787 0.493762 25 1 0 -4.389782 2.905034 2.998574 26 1 0 -3.851634 3.916062 1.645851 27 1 0 -6.406857 3.761840 1.849182 28 1 0 -5.714062 3.399942 0.260171 29 1 0 -6.750696 1.323891 2.294190 30 1 0 -7.496816 1.807021 0.766204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545192 0.000000 3 C 2.554188 1.532536 0.000000 4 C 3.056845 2.595341 1.543575 0.000000 5 C 2.496857 2.848737 2.445525 1.471228 0.000000 6 C 1.520447 2.473029 2.954654 2.628445 1.549937 7 H 3.508650 2.173767 1.104301 2.186499 3.401013 8 H 2.175814 1.103870 2.185955 2.934608 3.255728 9 H 2.183530 1.107442 2.155358 3.524186 3.863375 10 H 1.105153 2.173502 2.799793 3.382950 2.779256 11 H 1.099040 2.198705 3.512474 4.085503 3.469528 12 H 3.645398 3.026263 2.211495 1.109403 2.116179 13 H 3.968766 3.506775 2.160831 1.105640 2.154798 14 H 2.189154 2.785679 3.413070 3.005915 2.203619 15 H 2.821091 2.156980 1.114610 2.152619 2.803373 16 C 3.156155 4.573776 4.899454 4.578836 3.214074 17 C 2.695492 3.914331 4.176389 3.565327 2.113141 18 C 3.244655 4.006014 3.676080 2.675277 1.334566 19 C 4.608854 5.365327 4.823712 3.727982 2.669183 20 C 4.919250 5.929198 5.566817 4.796428 3.647817 21 C 4.578020 5.878422 5.915506 5.337281 3.977920 22 H 3.544976 4.725771 5.055207 4.290809 2.870691 23 H 2.805971 4.134092 4.410852 4.370904 3.220470 24 H 3.462283 4.990696 5.592404 5.414492 4.062870 25 H 5.327603 6.101709 5.618406 4.368615 3.301778 26 H 5.118021 5.618554 4.786203 3.644074 2.986767 27 H 6.021967 7.015998 6.579359 5.727821 4.640649 28 H 4.784277 5.682933 5.223896 4.679530 3.736014 29 H 5.181772 6.510014 6.610816 5.882336 4.456049 30 H 5.211220 6.551740 6.634740 6.216374 4.918400 6 7 8 9 10 6 C 0.000000 7 H 3.945931 0.000000 8 H 2.728924 2.507589 0.000000 9 H 3.443998 2.483365 1.767275 0.000000 10 H 2.182735 3.805033 3.082826 2.503922 0.000000 11 H 2.170603 4.350088 2.520236 2.524623 1.766016 12 H 3.034641 2.483535 2.954622 3.995892 4.212445 13 H 3.560837 2.560323 3.950044 4.293837 4.066974 14 H 1.108985 4.222704 2.579622 3.789573 3.112115 15 H 3.408287 1.771464 3.085442 2.439139 2.611282 16 C 2.687087 6.003014 5.175198 5.215566 2.811929 17 C 1.561713 5.232587 4.286187 4.796772 2.849387 18 C 2.117337 4.663658 4.465908 4.956133 3.272516 19 C 3.571138 5.749930 5.892576 6.256309 4.423513 20 C 4.177685 6.575173 6.613863 6.660667 4.447621 21 C 3.910387 7.001126 6.505078 6.560504 4.147292 22 H 2.256630 6.056898 4.894572 5.653255 3.861726 23 H 2.828898 5.500925 4.921522 4.612027 2.113032 24 H 3.171291 6.680739 5.501378 5.535885 3.212017 25 H 4.082819 6.503369 6.480113 7.066495 5.292263 26 H 4.212624 5.587778 6.191813 6.469155 4.875566 27 H 5.234398 7.552197 7.690327 7.747871 5.536515 28 H 4.354209 6.200662 6.507153 6.280788 4.114792 29 H 4.290800 7.686789 6.996710 7.273409 4.935387 30 H 4.786803 7.720753 7.262591 7.103332 4.612532 11 12 13 14 15 11 H 0.000000 12 H 4.540939 0.000000 13 H 5.043218 1.772848 0.000000 14 H 2.514593 3.005788 4.034674 0.000000 15 H 3.805907 3.082840 2.362279 4.123191 0.000000 16 C 3.467603 5.298453 5.082094 3.554292 4.761620 17 C 3.173381 4.069365 4.211954 2.257509 4.356910 18 C 4.082040 3.276676 3.005281 2.845534 3.781887 19 C 5.435697 4.333637 3.656480 4.271209 4.727775 20 C 5.612123 5.572536 4.754260 5.049369 5.234502 21 C 4.996433 6.066600 5.585892 4.731483 5.670253 22 H 3.828230 4.571736 4.954705 2.475978 5.362975 23 H 3.221320 5.244708 4.810256 3.857887 4.073011 24 H 3.420879 6.058670 6.031517 3.857101 5.512881 25 H 6.072157 4.748593 4.337842 4.560486 5.667509 26 H 6.060238 4.277560 3.246779 4.919411 4.597649 27 H 6.698044 6.459028 5.563799 6.050685 6.216921 28 H 5.541919 5.604360 4.532138 5.352809 4.689100 29 H 5.504253 6.461605 6.182810 4.910520 6.504758 30 H 5.536908 7.023519 6.419247 5.658646 6.251933 16 17 18 19 20 16 C 0.000000 17 C 1.522055 0.000000 18 C 2.490623 1.542331 0.000000 19 C 3.054981 2.629068 1.472403 0.000000 20 C 2.557469 2.962750 2.446564 1.545002 0.000000 21 C 1.543951 2.477263 2.841278 2.590679 1.533702 22 H 2.186717 1.107455 2.208239 3.026773 3.441041 23 H 1.105158 2.181280 2.778319 3.387513 2.805958 24 H 1.100183 2.175271 3.465082 4.082918 3.513985 25 H 3.632718 3.031275 2.118515 1.109098 2.205248 26 H 3.972701 3.559195 2.154866 1.104901 2.168160 27 H 3.509755 3.952204 3.401035 2.186829 1.103672 28 H 2.829381 3.417570 2.808847 2.157840 1.113891 29 H 2.175850 2.735361 3.245589 2.923987 2.184043 30 H 2.180099 3.446064 3.857080 3.522456 2.157271 21 22 23 24 25 21 C 0.000000 22 H 2.802684 0.000000 23 H 2.173801 3.106697 0.000000 24 H 2.195199 2.504599 1.766133 0.000000 25 H 3.008677 3.025036 4.207916 4.524882 0.000000 26 H 3.508926 4.049760 4.080720 5.046552 1.772467 27 H 2.173767 4.251275 3.810605 4.347924 2.474633 28 H 2.160501 4.147306 2.624118 3.813169 3.081802 29 H 1.103973 2.602484 3.083728 2.518184 2.927471 30 H 1.107432 3.801270 2.501816 2.516095 3.980298 26 27 28 29 30 26 H 0.000000 27 H 2.567936 0.000000 28 H 2.378052 1.770845 0.000000 29 H 3.942620 2.501969 3.085746 0.000000 30 H 4.302231 2.486397 2.443702 1.767724 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.589462 -1.459528 -0.201130 2 6 0 2.947591 -0.734089 -0.330910 3 6 0 2.782482 0.734497 -0.736696 4 6 0 1.849874 1.563240 0.172178 5 6 0 0.656558 0.756572 0.471836 6 6 0 0.783965 -0.736764 0.866832 7 1 0 3.771988 1.219010 -0.811572 8 1 0 3.500434 -0.821407 0.620546 9 1 0 3.569444 -1.239788 -1.095105 10 1 0 1.074933 -1.439780 -1.179002 11 1 0 1.724062 -2.518764 0.059237 12 1 0 2.346622 1.852149 1.121150 13 1 0 1.607222 2.506353 -0.351364 14 1 0 1.243936 -0.841807 1.870445 15 1 0 2.348873 0.763559 -1.763095 16 6 0 -1.566660 -1.460468 -0.215411 17 6 0 -0.777730 -0.743123 0.870709 18 6 0 -0.677594 0.751807 0.504730 19 6 0 -1.877950 1.549585 0.203623 20 6 0 -2.784329 0.726733 -0.738941 21 6 0 -2.930760 -0.750778 -0.354540 22 1 0 -1.231506 -0.893289 1.869706 23 1 0 -1.038030 -1.423768 -1.185245 24 1 0 -1.696667 -2.525517 0.027839 25 1 0 -2.401622 1.801388 1.148325 26 1 0 -1.638890 2.510954 -0.285688 27 1 0 -3.780175 1.196301 -0.815670 28 1 0 -2.340192 0.781035 -1.759013 29 1 0 -3.496117 -0.855320 0.587902 30 1 0 -3.533764 -1.257411 -1.133073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8459560 0.6787027 0.5689459 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.3760730901 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\product_initial_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.008337 0.000042 -0.000128 Ang= -0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871832836509E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0002 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 0.002820957 -0.001601447 0.000301063 2 6 -0.002349786 -0.003347148 -0.001622819 3 6 -0.001073201 0.005151243 -0.003562552 4 6 -0.001053889 0.001375374 -0.000899233 5 6 0.009020435 -0.005279473 0.000280122 6 6 0.007339167 0.005429848 -0.000695387 7 1 0.000580617 -0.000417252 0.001232826 8 1 0.001386186 0.000529103 0.000792102 9 1 -0.000456178 -0.001286437 0.000445992 10 1 -0.001867942 0.000315310 0.000931525 11 1 0.000145682 -0.002075222 -0.000985083 12 1 0.000605255 -0.000742086 -0.001756970 13 1 -0.000399841 0.001545003 0.002682579 14 1 -0.005896442 -0.001990135 -0.001365904 15 1 0.001671366 -0.000883957 -0.000217026 16 6 -0.001835972 -0.000089521 0.002489422 17 6 -0.002663548 0.003072405 0.004344461 18 6 -0.005482234 0.004588864 0.004227202 19 6 -0.000342895 -0.000086302 -0.000851283 20 6 0.001168355 0.003666299 -0.004110099 21 6 -0.002424883 -0.002433202 -0.001724529 22 1 0.000260989 -0.003527018 -0.003860475 23 1 0.001324682 -0.000811000 -0.001084805 24 1 -0.001189198 -0.001040852 0.000253836 25 1 -0.001371640 0.000282547 -0.000047598 26 1 0.002549525 0.000258455 0.000424419 27 1 0.000383973 -0.000151669 0.001260224 28 1 -0.000973957 0.000009280 0.001460342 29 1 0.000374932 0.000679020 0.001290952 30 1 -0.000250515 -0.001140029 0.000366693 ------------------------------------------------------------------- Cartesian Forces: Max 0.009020435 RMS 0.002481306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006992217 RMS 0.001146684 Search for a local minimum. Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.51D-02 DEPred=-1.37D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.41D+00 DXNew= 2.4000D+00 4.2246D+00 Trust test= 1.10D+00 RLast= 1.41D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00724 0.00735 0.00793 0.00859 0.00885 Eigenvalues --- 0.00973 0.01442 0.01813 0.02422 0.02596 Eigenvalues --- 0.02779 0.03257 0.03332 0.03967 0.04208 Eigenvalues --- 0.04449 0.04512 0.04632 0.04717 0.04979 Eigenvalues --- 0.05004 0.05257 0.05405 0.05816 0.05894 Eigenvalues --- 0.06036 0.06067 0.06469 0.07232 0.07750 Eigenvalues --- 0.07783 0.07931 0.08148 0.08379 0.08413 Eigenvalues --- 0.08571 0.08678 0.08735 0.08810 0.08878 Eigenvalues --- 0.08946 0.09662 0.11039 0.11650 0.12319 Eigenvalues --- 0.12333 0.12751 0.15393 0.15679 0.17648 Eigenvalues --- 0.19758 0.21139 0.26638 0.28531 0.28934 Eigenvalues --- 0.29439 0.29560 0.29879 0.30259 0.30574 Eigenvalues --- 0.30836 0.30947 0.31177 0.31371 0.31384 Eigenvalues --- 0.31385 0.31385 0.31386 0.31386 0.31388 Eigenvalues --- 0.31415 0.31437 0.31463 0.31464 0.31467 Eigenvalues --- 0.31470 0.31472 0.31474 0.31618 0.32183 Eigenvalues --- 0.32895 0.33071 0.39177 0.63575 RFO step: Lambda=-3.32414972D-03 EMin= 7.23652342D-03 Quartic linear search produced a step of 0.08161. Iteration 1 RMS(Cart)= 0.03890147 RMS(Int)= 0.00119724 Iteration 2 RMS(Cart)= 0.00144926 RMS(Int)= 0.00079374 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00079374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91999 0.00027 -0.00100 -0.00078 -0.00255 2.91744 R2 2.87323 0.00081 0.00108 0.00148 0.00316 2.87639 R3 2.08844 0.00090 -0.00008 0.00341 0.00333 2.09177 R4 2.07688 0.00205 -0.00006 0.00743 0.00737 2.08425 R5 2.89607 0.00484 -0.00117 0.01499 0.01298 2.90905 R6 2.08601 0.00090 0.00007 0.00345 0.00353 2.08954 R7 2.09276 -0.00015 0.00062 -0.00006 0.00055 2.09331 R8 2.91693 0.00261 -0.00070 0.00790 0.00660 2.92354 R9 2.08683 0.00005 0.00017 0.00055 0.00072 2.08755 R10 2.10631 -0.00136 0.00096 -0.00427 -0.00331 2.10300 R11 2.78022 0.00040 -0.00152 0.00171 0.00096 2.78118 R12 2.09647 -0.00031 0.00009 -0.00087 -0.00077 2.09570 R13 2.08936 0.00138 -0.00020 0.00488 0.00468 2.09404 R14 2.92896 -0.00024 -0.00054 -0.00292 -0.00217 2.92679 R15 2.52196 0.00699 -0.00168 0.01746 0.01602 2.53799 R16 2.09568 -0.00280 -0.00375 -0.01002 -0.01378 2.08190 R17 2.95121 0.00471 -0.00115 0.00737 0.00598 2.95719 R18 2.87627 0.00084 0.00137 0.00242 0.00418 2.88045 R19 2.91764 0.00058 -0.00113 0.00023 -0.00151 2.91614 R20 2.08845 0.00099 0.00003 0.00372 0.00375 2.09220 R21 2.07904 0.00149 0.00002 0.00552 0.00554 2.08458 R22 2.91458 0.00144 -0.00125 0.00744 0.00644 2.92102 R23 2.09279 -0.00212 -0.00253 -0.00743 -0.00996 2.08283 R24 2.78244 -0.00014 -0.00126 -0.00005 -0.00072 2.78172 R25 2.91963 0.00190 -0.00057 0.00456 0.00359 2.92322 R26 2.09589 -0.00004 0.00010 0.00005 0.00015 2.09604 R27 2.08796 0.00132 -0.00032 0.00466 0.00435 2.09231 R28 2.89828 0.00445 -0.00114 0.01250 0.01077 2.90905 R29 2.08564 0.00031 0.00015 0.00143 0.00158 2.08722 R30 2.10495 -0.00144 0.00085 -0.00452 -0.00367 2.10128 R31 2.08621 0.00091 0.00011 0.00347 0.00358 2.08978 R32 2.09274 -0.00009 0.00064 0.00015 0.00079 2.09354 A1 1.87702 0.00066 0.00290 0.00706 0.01091 1.88793 A2 1.90340 0.00031 -0.00046 0.00558 0.00507 1.90847 A3 1.94414 -0.00024 -0.00129 -0.00259 -0.00439 1.93976 A4 1.94589 -0.00074 -0.00036 -0.01446 -0.01510 1.93079 A5 1.93545 -0.00010 -0.00146 0.00502 0.00325 1.93870 A6 1.85861 0.00007 0.00060 -0.00094 -0.00020 1.85842 A7 1.95782 -0.00031 0.00029 0.00327 0.00367 1.96149 A8 1.90780 0.00067 -0.00102 0.00244 0.00116 1.90897 A9 1.91465 -0.00046 0.00048 -0.00363 -0.00305 1.91160 A10 1.93690 -0.00063 0.00055 -0.01518 -0.01463 1.92227 A11 1.89164 0.00080 -0.00027 0.01351 0.01318 1.90482 A12 1.85192 -0.00007 -0.00004 -0.00052 -0.00049 1.85143 A13 2.00830 -0.00136 -0.00148 -0.01433 -0.01677 1.99153 A14 1.91969 0.00072 -0.00037 -0.00611 -0.00704 1.91266 A15 1.88675 0.00008 0.00137 0.01287 0.01496 1.90171 A16 1.92382 -0.00037 0.00127 -0.01413 -0.01270 1.91112 A17 1.86834 0.00122 -0.00047 0.02182 0.02148 1.88982 A18 1.84908 -0.00019 -0.00023 0.00282 0.00259 1.85167 A19 1.89189 -0.00004 -0.00009 0.00565 0.00694 1.89883 A20 1.95298 -0.00142 -0.00103 -0.02129 -0.02294 1.93004 A21 1.88784 0.00195 0.00029 0.02478 0.02503 1.91288 A22 1.90895 0.00086 0.00236 0.00340 0.00577 1.91472 A23 1.96723 -0.00123 -0.00168 -0.01115 -0.01386 1.95337 A24 1.85581 -0.00017 0.00006 -0.00217 -0.00178 1.85404 A25 2.11006 0.00138 0.00620 0.01015 0.01489 2.12495 A26 2.52842 -0.00120 -0.00471 -0.01124 -0.02061 2.50781 A27 1.64331 -0.00020 0.00057 -0.00182 -0.00159 1.64173 A28 1.89922 0.00045 -0.00768 0.01478 0.00618 1.90539 A29 1.95077 -0.00112 0.00975 -0.00912 0.00090 1.95167 A30 2.12890 0.00086 -0.01409 0.00792 -0.00903 2.11987 A31 1.93477 0.00092 0.00356 0.03178 0.03519 1.96996 A32 1.49307 0.00081 -0.00075 0.00557 0.00469 1.49777 A33 1.99559 -0.00108 0.00746 -0.03411 -0.02575 1.96984 A34 1.88138 0.00046 0.00268 0.00800 0.01122 1.89261 A35 1.94188 -0.00056 -0.00053 -0.01236 -0.01312 1.92876 A36 1.93877 -0.00029 -0.00094 0.00073 -0.00034 1.93843 A37 1.90527 0.00014 -0.00070 0.00353 0.00289 1.90816 A38 1.93960 0.00018 -0.00107 0.00045 -0.00097 1.93863 A39 1.85740 0.00007 0.00047 -0.00063 -0.00011 1.85729 A40 2.11586 0.00087 -0.01223 0.00635 -0.00797 2.10789 A41 1.50128 0.00001 0.00052 -0.00177 -0.00098 1.50029 A42 1.99603 -0.00073 0.00650 -0.02799 -0.02083 1.97521 A43 1.89773 0.00049 -0.00594 0.01259 0.00608 1.90381 A44 1.94702 -0.00105 0.00687 -0.00704 0.00003 1.94705 A45 1.95205 0.00100 0.00320 0.02987 0.03270 1.98475 A46 1.64508 -0.00061 -0.00035 -0.00146 -0.00176 1.64332 A47 2.51156 -0.00016 -0.00522 -0.00828 -0.01681 2.49475 A48 2.11854 0.00076 0.00589 0.00630 0.01093 2.12948 A49 1.89068 0.00015 0.00047 0.00635 0.00781 1.89849 A50 1.91107 0.00075 0.00210 0.00296 0.00517 1.91624 A51 1.96667 -0.00128 -0.00177 -0.01156 -0.01415 1.95252 A52 1.94289 -0.00125 -0.00163 -0.01629 -0.01847 1.92442 A53 1.89670 0.00171 0.00063 0.01978 0.02048 1.91718 A54 1.85650 -0.00012 0.00010 -0.00189 -0.00157 1.85493 A55 2.00004 -0.00075 -0.00158 -0.01117 -0.01368 1.98636 A56 1.92320 -0.00056 0.00102 -0.01386 -0.01267 1.91053 A57 1.87424 0.00093 -0.00018 0.01842 0.01839 1.89264 A58 1.91894 0.00044 -0.00057 -0.00539 -0.00638 1.91255 A59 1.89079 0.00008 0.00160 0.01128 0.01352 1.90431 A60 1.84976 -0.00006 -0.00016 0.00301 0.00283 1.85260 A61 1.96173 -0.00051 0.00026 0.00012 0.00049 1.96222 A62 1.90922 0.00061 -0.00079 0.00209 0.00109 1.91031 A63 1.91149 -0.00023 0.00030 -0.00130 -0.00093 1.91056 A64 1.93273 -0.00052 0.00037 -0.01267 -0.01238 1.92035 A65 1.89285 0.00079 -0.00015 0.01231 0.01218 1.90502 A66 1.85248 -0.00012 0.00000 -0.00044 -0.00037 1.85211 D1 -1.04860 -0.00005 -0.00462 0.00484 0.00018 -1.04843 D2 1.10746 -0.00059 -0.00444 -0.01061 -0.01520 1.09226 D3 3.13130 -0.00055 -0.00480 -0.01189 -0.01685 3.11446 D4 1.06405 -0.00037 -0.00362 -0.00518 -0.00861 1.05545 D5 -3.06307 -0.00090 -0.00344 -0.02063 -0.02398 -3.08705 D6 -1.03923 -0.00086 -0.00380 -0.02191 -0.02563 -1.06486 D7 3.11043 -0.00023 -0.00394 -0.00441 -0.00832 3.10211 D8 -1.01670 -0.00076 -0.00377 -0.01985 -0.02369 -1.04039 D9 1.00715 -0.00072 -0.00412 -0.02114 -0.02534 0.98180 D10 0.98532 -0.00106 0.00015 -0.03535 -0.03560 0.94972 D11 -1.15718 -0.00180 -0.00592 -0.07976 -0.08562 -1.24280 D12 2.67242 0.00062 -0.01541 -0.01522 -0.02944 2.64298 D13 -1.10045 -0.00143 -0.00089 -0.03817 -0.03973 -1.14017 D14 3.04024 -0.00217 -0.00695 -0.08257 -0.08975 2.95049 D15 0.58665 0.00024 -0.01645 -0.01803 -0.03357 0.55308 D16 3.11489 -0.00097 -0.00043 -0.03091 -0.03187 3.08302 D17 0.97238 -0.00171 -0.00650 -0.07531 -0.08189 0.89049 D18 -1.48120 0.00070 -0.01599 -0.01077 -0.02571 -1.50691 D19 0.94938 0.00051 -0.00158 0.01814 0.01621 0.96559 D20 3.13439 -0.00044 -0.00134 -0.01710 -0.01879 3.11560 D21 -1.13743 -0.00023 -0.00105 -0.00984 -0.01117 -1.14860 D22 -1.19028 0.00032 -0.00087 0.02371 0.02270 -1.16758 D23 0.99472 -0.00063 -0.00063 -0.01153 -0.01230 0.98243 D24 3.00609 -0.00043 -0.00034 -0.00427 -0.00467 3.00142 D25 3.06594 0.00029 -0.00097 0.02484 0.02382 3.08976 D26 -1.03224 -0.00066 -0.00073 -0.01039 -0.01118 -1.04342 D27 0.97913 -0.00046 -0.00044 -0.00314 -0.00356 0.97557 D28 -0.75548 -0.00004 0.00468 -0.01046 -0.00650 -0.76198 D29 1.35107 0.00012 0.00693 -0.01577 -0.00907 1.34200 D30 -2.89364 0.00030 0.00659 -0.01529 -0.00931 -2.90295 D31 -2.93833 0.00034 0.00528 0.02069 0.02552 -2.91282 D32 -0.83179 0.00050 0.00753 0.01538 0.02294 -0.80884 D33 1.20669 0.00068 0.00719 0.01586 0.02271 1.22940 D34 1.34149 0.00008 0.00515 0.01260 0.01730 1.35879 D35 -2.83515 0.00025 0.00740 0.00729 0.01473 -2.82042 D36 -0.79667 0.00043 0.00707 0.00777 0.01449 -0.78218 D37 0.77979 -0.00023 -0.00035 -0.01667 -0.01690 0.76289 D38 -2.28697 0.00032 0.03325 0.06170 0.09413 -2.19284 D39 -1.35385 0.00100 -0.00048 0.00379 0.00335 -1.35050 D40 1.86257 0.00156 0.03313 0.08215 0.11437 1.97695 D41 2.86889 0.00141 -0.00110 0.01117 0.01036 2.87925 D42 -0.19787 0.00196 0.03250 0.08953 0.12139 -0.07648 D43 -0.94195 0.00147 0.00101 0.04501 0.04718 -0.89477 D44 1.21016 0.00098 0.01066 0.06452 0.07699 1.28714 D45 -3.07683 0.00021 0.01855 0.03279 0.05434 -3.02249 D46 2.15649 0.00108 -0.01685 -0.00080 -0.01960 2.13689 D47 -1.97459 0.00059 -0.00720 0.01870 0.01021 -1.96438 D48 0.02161 -0.00018 0.00070 -0.01302 -0.01245 0.00917 D49 3.05535 -0.00026 -0.03052 -0.05380 -0.08123 2.97412 D50 0.06621 -0.00018 -0.00188 -0.02230 -0.02370 0.04252 D51 -0.02188 0.00016 -0.00071 0.01317 0.01260 -0.00928 D52 -3.01101 0.00024 0.02793 0.04467 0.07013 -2.94088 D53 -0.01713 -0.00035 0.00375 0.00364 0.00717 -0.00997 D54 -1.92874 -0.00105 0.01355 -0.01099 0.00174 -1.92700 D55 2.39610 -0.00208 0.00938 -0.04006 -0.03141 2.36470 D56 1.89291 0.00082 -0.01040 0.02581 0.01616 1.90907 D57 -0.01870 0.00012 -0.00060 0.01118 0.01073 -0.00797 D58 -1.97704 -0.00091 -0.00477 -0.01789 -0.02241 -1.99945 D59 -2.45478 0.00211 -0.00638 0.06030 0.05433 -2.40045 D60 1.91680 0.00140 0.00342 0.04566 0.04891 1.96570 D61 -0.04154 0.00037 -0.00075 0.01659 0.01576 -0.02578 D62 -2.66366 0.00012 0.01153 0.02422 0.03489 -2.62877 D63 -0.97274 0.00082 0.00113 0.03286 0.03428 -0.93847 D64 1.18810 0.00172 0.00587 0.07485 0.08061 1.26871 D65 -0.57522 0.00025 0.01205 0.02629 0.03766 -0.53756 D66 1.11570 0.00094 0.00165 0.03493 0.03704 1.15274 D67 -3.00664 0.00185 0.00639 0.07692 0.08337 -2.92327 D68 1.49068 -0.00022 0.01167 0.01797 0.02889 1.51957 D69 -3.10158 0.00048 0.00126 0.02661 0.02828 -3.07330 D70 -0.94074 0.00138 0.00600 0.06860 0.07461 -0.86613 D71 1.04593 -0.00005 0.00406 -0.00367 0.00025 1.04618 D72 -1.10851 0.00052 0.00397 0.01101 0.01501 -1.09350 D73 -3.13206 0.00045 0.00424 0.01109 0.01537 -3.11668 D74 -1.06557 0.00027 0.00350 0.00442 0.00771 -1.05786 D75 3.06318 0.00084 0.00342 0.01910 0.02246 3.08564 D76 1.03963 0.00078 0.00369 0.01918 0.02282 1.06245 D77 -3.10893 0.00000 0.00401 0.00276 0.00664 -3.10229 D78 1.01981 0.00057 0.00392 0.01744 0.02140 1.04121 D79 -1.00373 0.00051 0.00419 0.01752 0.02176 -0.98197 D80 0.02171 -0.00020 0.00070 -0.01314 -0.01253 0.00919 D81 3.05830 -0.00032 -0.01760 -0.03635 -0.05622 3.00208 D82 -2.10202 -0.00119 0.01495 -0.02087 -0.00446 -2.10648 D83 0.93457 -0.00132 -0.00334 -0.04408 -0.04816 0.88641 D84 2.02332 -0.00088 0.00811 -0.04096 -0.03202 1.99130 D85 -1.22328 -0.00100 -0.01019 -0.06416 -0.07571 -1.29899 D86 2.17831 0.00018 -0.03069 -0.02212 -0.05191 2.12640 D87 -1.98305 -0.00081 -0.03113 -0.03631 -0.06652 -2.04957 D88 0.07931 -0.00126 -0.03069 -0.04394 -0.07389 0.00542 D89 -0.78493 0.00036 0.00206 0.01554 0.01745 -0.76749 D90 1.33690 -0.00062 0.00162 0.00136 0.00283 1.33973 D91 -2.88393 -0.00108 0.00206 -0.00627 -0.00453 -2.88847 D92 0.75897 0.00032 -0.00440 0.01449 0.01073 0.76970 D93 2.93393 -0.00012 -0.00554 -0.01247 -0.01766 2.91627 D94 -1.34215 0.00004 -0.00530 -0.00591 -0.01085 -1.35300 D95 -1.34316 0.00007 -0.00632 0.01672 0.01068 -1.33248 D96 0.83180 -0.00037 -0.00746 -0.01024 -0.01770 0.81409 D97 2.83890 -0.00022 -0.00722 -0.00368 -0.01089 2.82801 D98 2.90108 -0.00010 -0.00588 0.01638 0.01104 2.91212 D99 -1.20715 -0.00054 -0.00702 -0.01058 -0.01735 -1.22450 D100 0.79995 -0.00039 -0.00679 -0.00402 -0.01054 0.78942 D101 -0.95284 -0.00049 0.00074 -0.01941 -0.01842 -0.97126 D102 1.18841 -0.00044 0.00018 -0.02590 -0.02565 1.16276 D103 -3.06875 -0.00041 0.00030 -0.02628 -0.02598 -3.09473 D104 -3.13005 0.00047 0.00106 0.01195 0.01333 -3.11672 D105 -0.98880 0.00052 0.00050 0.00547 0.00609 -0.98271 D106 1.03722 0.00055 0.00062 0.00508 0.00577 1.04299 D107 1.13910 0.00026 0.00066 0.00497 0.00586 1.14496 D108 -3.00284 0.00031 0.00010 -0.00152 -0.00138 -3.00422 D109 -0.97681 0.00034 0.00023 -0.00190 -0.00171 -0.97852 Item Value Threshold Converged? Maximum Force 0.006992 0.000450 NO RMS Force 0.001147 0.000300 NO Maximum Displacement 0.142090 0.001800 NO RMS Displacement 0.039532 0.001200 NO Predicted change in Energy=-2.102565D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.121111 -0.429583 -0.939095 2 6 0 -1.712728 -0.170496 -1.515973 3 6 0 -1.271433 1.294864 -1.349419 4 6 0 -1.318550 1.807014 0.109658 5 6 0 -2.571554 1.350480 0.732207 6 6 0 -3.094785 -0.095258 0.545619 7 1 0 -0.250704 1.422292 -1.752158 8 1 0 -0.986005 -0.844918 -1.026398 9 1 0 -1.699111 -0.433828 -2.591865 10 1 0 -3.856890 0.205478 -1.468803 11 1 0 -3.432863 -1.474464 -1.104963 12 1 0 -0.452766 1.422258 0.686068 13 1 0 -1.230517 2.911589 0.118915 14 1 0 -2.519047 -0.836730 1.122225 15 1 0 -1.930525 1.943563 -1.968486 16 6 0 -5.698081 0.564948 0.552434 17 6 0 -4.378027 0.394724 1.295317 18 6 0 -3.668917 1.765209 1.386090 19 6 0 -4.357782 2.969027 1.879181 20 6 0 -5.767911 3.030200 1.246172 21 6 0 -6.508088 1.680425 1.245918 22 1 0 -4.523203 -0.094879 2.272058 23 1 0 -5.515894 0.846285 -0.502755 24 1 0 -6.264919 -0.381108 0.529401 25 1 0 -4.434485 2.931422 2.985063 26 1 0 -3.797168 3.892891 1.638176 27 1 0 -6.376083 3.785776 1.774538 28 1 0 -5.668057 3.390789 0.199063 29 1 0 -6.740901 1.375955 2.283240 30 1 0 -7.483420 1.800890 0.734498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543845 0.000000 3 C 2.561912 1.539403 0.000000 4 C 3.058019 2.590097 1.547069 0.000000 5 C 2.502776 2.846975 2.454908 1.471737 0.000000 6 C 1.522118 2.483124 2.974596 2.638885 1.548788 7 H 3.511375 2.174919 1.104683 2.180519 3.400525 8 H 2.176879 1.105737 2.182768 2.904127 3.228998 9 H 2.180310 1.107734 2.171396 3.530500 3.872257 10 H 1.106915 2.177386 2.808131 3.391110 2.794201 11 H 1.102940 2.197299 3.521465 4.088241 3.478125 12 H 3.631878 2.995556 2.197647 1.108994 2.120506 13 H 3.982105 3.522021 2.184371 1.108116 2.147456 14 H 2.185701 2.837975 3.494175 3.075039 2.222332 15 H 2.847624 2.172890 1.112859 2.170678 2.838381 16 C 3.139192 4.549970 4.872887 4.573737 3.228707 17 C 2.692939 3.914926 4.178015 3.572219 2.119884 18 C 3.244024 3.999450 3.667719 2.674930 1.343044 19 C 4.585039 5.327287 4.769929 3.703838 2.669429 20 C 4.873504 5.858192 5.474193 4.752332 3.647233 21 C 4.549509 5.835189 5.857217 5.313983 3.983599 22 H 3.519857 4.717379 5.061668 4.308476 2.875610 23 H 2.748312 4.065037 4.351266 4.349224 3.232411 24 H 3.470210 4.995034 5.592294 5.425000 4.084173 25 H 5.331071 6.106487 5.609897 4.386490 3.323439 26 H 5.077713 5.550196 4.696255 3.582011 2.964248 27 H 5.977282 6.944525 6.482375 5.680313 4.635898 28 H 4.730495 5.591845 5.110871 4.629746 3.746389 29 H 5.171682 6.489072 6.566419 5.857658 4.448573 30 H 5.177419 6.500144 6.571724 6.196457 4.932474 6 7 8 9 10 6 C 0.000000 7 H 3.958729 0.000000 8 H 2.734991 2.491513 0.000000 9 H 3.450557 2.499635 1.768673 0.000000 10 H 2.174659 3.816478 3.088856 2.515152 0.000000 11 H 2.177366 4.351573 2.527768 2.509920 1.770418 12 H 3.050057 2.446584 2.890842 3.967780 4.208572 13 H 3.563524 2.584367 3.934828 4.331250 4.091664 14 H 1.101694 4.302399 2.639481 3.824799 3.096683 15 H 3.439915 1.772095 3.091160 2.468632 2.642254 16 C 2.685716 5.976629 5.165664 5.184200 2.757644 17 C 1.564877 5.232380 4.293353 4.793045 2.819177 18 C 2.120697 4.652996 4.453187 4.953790 3.258605 19 C 3.572589 5.696235 5.861521 6.215964 4.370022 20 C 4.171914 6.481892 6.561077 6.579145 4.359145 21 C 3.910769 6.943339 6.483377 6.505760 4.071122 22 H 2.240752 6.062208 4.894296 5.634548 3.811591 23 H 2.801314 5.441969 4.863565 4.535516 2.023902 24 H 3.183037 6.680460 5.522912 5.530976 3.183631 25 H 4.111748 6.497904 6.499582 7.064652 5.253694 26 H 4.194325 5.493236 6.119594 6.404343 4.822231 27 H 5.228727 7.452778 7.638160 7.664503 5.448314 28 H 4.346764 6.085225 6.431530 6.178148 4.025955 29 H 4.298600 7.642594 7.000343 7.243039 4.874973 30 H 4.784472 7.657609 7.233080 7.036824 4.533387 11 12 13 14 15 11 H 0.000000 12 H 4.525457 0.000000 13 H 5.058227 1.773321 0.000000 14 H 2.490407 3.092374 4.088623 0.000000 15 H 3.832179 3.082562 2.405063 4.198676 0.000000 16 C 3.469492 5.316593 5.064957 3.520742 4.738153 17 C 3.185678 4.103009 4.198256 2.236571 4.363666 18 C 4.093476 3.309271 2.977535 2.856907 3.782459 19 C 5.431868 4.366367 3.589097 4.293916 4.663442 20 C 5.592162 5.581215 4.676828 5.052092 5.122532 21 C 4.993694 6.086626 5.535220 4.718456 5.599618 22 H 3.807409 4.624449 4.951429 2.426747 5.372098 23 H 3.176090 5.232620 4.797542 3.801868 4.025824 24 H 3.447770 6.087512 6.029557 3.819763 5.516386 25 H 6.094537 4.839115 4.298907 4.619312 5.637670 26 H 6.038711 4.265626 3.139874 4.926370 4.504692 27 H 6.680134 6.469673 5.475594 6.055560 6.096471 28 H 5.510650 5.595672 4.464058 5.351674 4.556520 29 H 5.527017 6.487969 6.116110 4.905913 6.445081 30 H 5.524362 7.041009 6.380548 5.634925 6.177469 16 17 18 19 20 16 C 0.000000 17 C 1.524268 0.000000 18 C 2.500623 1.545738 0.000000 19 C 3.055528 2.639761 1.472022 0.000000 20 C 2.561955 2.979920 2.454700 1.546902 0.000000 21 C 1.543153 2.488499 2.843893 2.585601 1.539401 22 H 2.184678 1.102184 2.230397 3.093418 3.516796 23 H 1.107143 2.175250 2.797049 3.394242 2.809225 24 H 1.103113 2.179198 3.475603 4.084419 3.521051 25 H 3.621402 3.048485 2.121994 1.109176 2.193518 26 H 3.983404 3.562601 2.146399 1.107202 2.186717 27 H 3.510976 3.964985 3.400342 2.179809 1.104508 28 H 2.848007 3.441272 2.836918 2.171980 1.111949 29 H 2.177360 2.742622 3.223892 2.894892 2.181456 30 H 2.179021 3.454748 3.869920 3.527670 2.171632 21 22 23 24 25 21 C 0.000000 22 H 2.853846 0.000000 23 H 2.176717 3.093673 0.000000 24 H 2.196007 2.480394 1.769994 0.000000 25 H 2.981517 3.110425 4.205011 4.511498 0.000000 26 H 3.521074 4.102590 4.101149 5.058285 1.773330 27 H 2.174711 4.328992 3.816621 4.350361 2.442354 28 H 2.174144 4.214009 2.643899 3.833090 3.081316 29 H 1.105866 2.661139 3.089169 2.527801 2.869074 30 H 1.107851 3.836784 2.512613 2.507574 3.954636 26 27 28 29 30 26 H 0.000000 27 H 2.584738 0.000000 28 H 2.413168 1.771845 0.000000 29 H 3.926403 2.489801 3.091010 0.000000 30 H 4.333769 2.499530 2.471844 1.769324 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.573074 -1.460870 -0.208672 2 6 0 2.921143 -0.727460 -0.376835 3 6 0 2.739858 0.748981 -0.773090 4 6 0 1.845397 1.558019 0.195838 5 6 0 0.665717 0.748181 0.540119 6 6 0 0.783056 -0.757028 0.885549 7 1 0 3.728698 1.234664 -0.854535 8 1 0 3.498629 -0.801174 0.563234 9 1 0 3.527136 -1.239239 -1.150094 10 1 0 1.019701 -1.435394 -1.167000 11 1 0 1.727122 -2.525363 0.035458 12 1 0 2.403964 1.816151 1.118464 13 1 0 1.563247 2.520672 -0.274917 14 1 0 1.216498 -0.934982 1.882640 15 1 0 2.287579 0.797866 -1.788723 16 6 0 -1.566118 -1.461354 -0.209155 17 6 0 -0.781799 -0.759699 0.893531 18 6 0 -0.677184 0.745901 0.559569 19 6 0 -1.858411 1.551282 0.208980 20 6 0 -2.734331 0.746211 -0.779722 21 6 0 -2.914032 -0.731952 -0.389216 22 1 0 -1.210064 -0.964451 1.888255 23 1 0 -1.004195 -1.433629 -1.162696 24 1 0 -1.720644 -2.526920 0.030743 25 1 0 -2.435080 1.790997 1.125638 26 1 0 -1.576465 2.521893 -0.243036 27 1 0 -3.724059 1.227921 -0.871003 28 1 0 -2.268939 0.802345 -1.788033 29 1 0 -3.501685 -0.808271 0.544476 30 1 0 -3.509657 -1.244352 -1.170247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8072273 0.6857320 0.5765741 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.4291049550 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\product_initial_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005360 -0.000112 0.001244 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.638536745043E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0001 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 0.001843609 -0.000834340 0.000044504 2 6 -0.001376309 -0.000379041 -0.000610964 3 6 -0.001492426 0.002127077 -0.001353586 4 6 -0.001190910 0.000787965 -0.000361842 5 6 -0.000926976 -0.003363674 0.001210864 6 6 0.005045616 0.004811728 -0.000927172 7 1 0.000224171 -0.000120987 0.000319835 8 1 0.000506117 0.000533927 0.000326424 9 1 -0.000069981 0.000089430 0.000923844 10 1 -0.001066222 -0.000176174 0.000176878 11 1 0.000599763 -0.000126323 -0.000268561 12 1 0.000489549 -0.000354908 -0.000528831 13 1 -0.000057916 -0.000358875 0.000540609 14 1 -0.001281370 -0.002103040 -0.000479365 15 1 0.001197721 -0.001576089 0.001082814 16 6 -0.000777280 0.000234668 0.001662419 17 6 -0.002194193 0.004744896 0.001228315 18 6 -0.000560113 -0.001676768 -0.001591929 19 6 0.000424233 -0.000275026 -0.000155051 20 6 0.000710867 0.001021571 -0.002251829 21 6 -0.000373772 -0.000688832 -0.001255267 22 1 -0.000288563 -0.001313251 -0.000850601 23 1 0.000365056 -0.000687890 -0.000600586 24 1 -0.000323763 0.000316630 0.000422768 25 1 -0.000408062 0.000162963 0.000240375 26 1 0.000209761 -0.000153457 0.000181546 27 1 0.000011757 0.000064099 0.000331005 28 1 -0.000356944 -0.000926820 0.001718345 29 1 0.000346162 0.000443539 0.000313124 30 1 0.000770418 -0.000222999 0.000511917 ------------------------------------------------------------------- Cartesian Forces: Max 0.005045616 RMS 0.001302867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003338900 RMS 0.000562685 Search for a local minimum. Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.33D-03 DEPred=-2.10D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-01 DXNew= 4.0363D+00 1.2522D+00 Trust test= 1.11D+00 RLast= 4.17D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.00736 0.00802 0.00857 0.00939 Eigenvalues --- 0.00975 0.01439 0.01780 0.02407 0.02634 Eigenvalues --- 0.02713 0.03022 0.03311 0.04016 0.04245 Eigenvalues --- 0.04432 0.04456 0.04568 0.04755 0.04956 Eigenvalues --- 0.05004 0.05239 0.05444 0.05816 0.05894 Eigenvalues --- 0.06052 0.06075 0.06490 0.07138 0.07845 Eigenvalues --- 0.07870 0.07929 0.08090 0.08413 0.08419 Eigenvalues --- 0.08503 0.08543 0.08646 0.08690 0.08819 Eigenvalues --- 0.08977 0.09574 0.10739 0.11637 0.12280 Eigenvalues --- 0.12298 0.12687 0.15330 0.15517 0.17667 Eigenvalues --- 0.19606 0.21107 0.26351 0.27937 0.28960 Eigenvalues --- 0.29432 0.29585 0.29858 0.30232 0.30611 Eigenvalues --- 0.30835 0.30857 0.31214 0.31342 0.31384 Eigenvalues --- 0.31384 0.31385 0.31386 0.31386 0.31388 Eigenvalues --- 0.31409 0.31451 0.31459 0.31463 0.31464 Eigenvalues --- 0.31470 0.31471 0.31473 0.32162 0.32724 Eigenvalues --- 0.32984 0.34071 0.38850 0.64508 RFO step: Lambda=-6.19889810D-04 EMin= 6.67367793D-03 Quartic linear search produced a step of 0.42103. Iteration 1 RMS(Cart)= 0.03524995 RMS(Int)= 0.00061306 Iteration 2 RMS(Cart)= 0.00081694 RMS(Int)= 0.00026791 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00026791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91744 -0.00091 -0.00107 -0.00346 -0.00485 2.91259 R2 2.87639 -0.00021 0.00133 0.00017 0.00148 2.87787 R3 2.09177 0.00052 0.00140 0.00159 0.00300 2.09476 R4 2.08425 -0.00001 0.00310 -0.00190 0.00120 2.08546 R5 2.90905 0.00009 0.00546 -0.00574 -0.00031 2.90874 R6 2.08954 0.00015 0.00149 -0.00001 0.00147 2.09101 R7 2.09331 -0.00092 0.00023 -0.00389 -0.00366 2.08965 R8 2.92354 -0.00035 0.00278 -0.00579 -0.00298 2.92056 R9 2.08755 0.00008 0.00030 0.00045 0.00075 2.08830 R10 2.10300 -0.00223 -0.00139 -0.00867 -0.01006 2.09294 R11 2.78118 -0.00059 0.00040 -0.00156 -0.00086 2.78032 R12 2.09570 0.00023 -0.00033 0.00166 0.00134 2.09703 R13 2.09404 -0.00036 0.00197 -0.00263 -0.00066 2.09338 R14 2.92679 -0.00306 -0.00091 -0.01223 -0.01287 2.91392 R15 2.53799 -0.00106 0.00675 -0.00547 0.00177 2.53976 R16 2.08190 0.00049 -0.00580 0.00399 -0.00181 2.08009 R17 2.95719 0.00334 0.00252 0.01163 0.01366 2.97084 R18 2.88045 -0.00057 0.00176 -0.00183 -0.00013 2.88032 R19 2.91614 -0.00085 -0.00063 -0.00338 -0.00414 2.91200 R20 2.09220 0.00046 0.00158 0.00123 0.00280 2.09500 R21 2.08458 -0.00011 0.00233 -0.00186 0.00047 2.08505 R22 2.92102 -0.00217 0.00271 -0.01036 -0.00782 2.91320 R23 2.08283 -0.00013 -0.00419 0.00071 -0.00348 2.07934 R24 2.78172 -0.00044 -0.00030 -0.00033 -0.00053 2.78119 R25 2.92322 -0.00024 0.00151 -0.00424 -0.00266 2.92056 R26 2.09604 0.00026 0.00006 0.00157 0.00163 2.09767 R27 2.09231 -0.00006 0.00183 -0.00123 0.00060 2.09291 R28 2.90905 0.00018 0.00453 -0.00472 -0.00014 2.90891 R29 2.08722 0.00020 0.00067 0.00073 0.00140 2.08862 R30 2.10128 -0.00195 -0.00155 -0.00737 -0.00891 2.09237 R31 2.08978 0.00010 0.00151 -0.00027 0.00124 2.09102 R32 2.09354 -0.00094 0.00033 -0.00405 -0.00372 2.08982 A1 1.88793 -0.00007 0.00459 0.00382 0.00821 1.89614 A2 1.90847 0.00008 0.00213 0.00330 0.00551 1.91398 A3 1.93976 0.00009 -0.00185 -0.00443 -0.00622 1.93354 A4 1.93079 -0.00015 -0.00636 -0.00083 -0.00723 1.92356 A5 1.93870 0.00013 0.00137 -0.00006 0.00143 1.94014 A6 1.85842 -0.00008 -0.00008 -0.00187 -0.00199 1.85643 A7 1.96149 -0.00015 0.00154 0.00274 0.00415 1.96565 A8 1.90897 0.00050 0.00049 0.00265 0.00312 1.91209 A9 1.91160 -0.00013 -0.00129 0.00026 -0.00100 1.91059 A10 1.92227 -0.00045 -0.00616 -0.00699 -0.01316 1.90911 A11 1.90482 0.00017 0.00555 -0.00089 0.00475 1.90957 A12 1.85143 0.00007 -0.00021 0.00222 0.00202 1.85345 A13 1.99153 -0.00058 -0.00706 -0.00740 -0.01491 1.97662 A14 1.91266 0.00026 -0.00296 0.00010 -0.00326 1.90940 A15 1.90171 -0.00008 0.00630 -0.00001 0.00666 1.90837 A16 1.91112 -0.00013 -0.00535 -0.00006 -0.00552 1.90560 A17 1.88982 0.00054 0.00904 0.00387 0.01305 1.90286 A18 1.85167 0.00004 0.00109 0.00440 0.00551 1.85718 A19 1.89883 0.00009 0.00292 -0.00368 -0.00030 1.89853 A20 1.93004 -0.00066 -0.00966 -0.00259 -0.01257 1.91747 A21 1.91288 0.00044 0.01054 -0.00126 0.00943 1.92230 A22 1.91472 0.00043 0.00243 0.00709 0.00956 1.92428 A23 1.95337 -0.00034 -0.00583 -0.00059 -0.00684 1.94654 A24 1.85404 0.00002 -0.00075 0.00112 0.00053 1.85456 A25 2.12495 0.00040 0.00627 0.00499 0.01014 2.13508 A26 2.50781 -0.00144 -0.00868 -0.01044 -0.02000 2.48781 A27 1.64173 0.00103 -0.00067 0.00365 0.00246 1.64419 A28 1.90539 0.00052 0.00260 0.00319 0.00569 1.91108 A29 1.95167 -0.00103 0.00038 -0.00791 -0.00800 1.94367 A30 2.11987 0.00047 -0.00380 0.00120 -0.00351 2.11636 A31 1.96996 0.00070 0.01482 0.01099 0.02584 1.99580 A32 1.49777 -0.00070 0.00198 -0.00295 -0.00071 1.49706 A33 1.96984 0.00033 -0.01084 -0.00046 -0.01110 1.95873 A34 1.89261 -0.00009 0.00472 0.00178 0.00622 1.89883 A35 1.92876 -0.00013 -0.00552 0.00019 -0.00534 1.92342 A36 1.93843 0.00008 -0.00014 -0.00055 -0.00056 1.93787 A37 1.90816 0.00009 0.00122 0.00468 0.00600 1.91415 A38 1.93863 0.00011 -0.00041 -0.00513 -0.00543 1.93320 A39 1.85729 -0.00005 -0.00005 -0.00094 -0.00105 1.85624 A40 2.10789 0.00071 -0.00336 0.00643 0.00278 2.11068 A41 1.50029 -0.00094 -0.00041 -0.00347 -0.00386 1.49643 A42 1.97521 0.00011 -0.00877 -0.00316 -0.01180 1.96341 A43 1.90381 0.00061 0.00256 0.00350 0.00588 1.90970 A44 1.94705 -0.00082 0.00001 -0.00548 -0.00583 1.94122 A45 1.98475 0.00048 0.01377 0.00408 0.01793 2.00268 A46 1.64332 0.00061 -0.00074 0.00277 0.00217 1.64549 A47 2.49475 -0.00076 -0.00708 -0.00645 -0.01384 2.48091 A48 2.12948 0.00016 0.00460 0.00367 0.00767 2.13715 A49 1.89849 0.00000 0.00329 -0.00529 -0.00196 1.89653 A50 1.91624 0.00036 0.00218 0.00656 0.00882 1.92506 A51 1.95252 -0.00026 -0.00596 0.00038 -0.00573 1.94679 A52 1.92442 -0.00046 -0.00778 0.00040 -0.00749 1.91693 A53 1.91718 0.00038 0.00862 -0.00237 0.00640 1.92357 A54 1.85493 -0.00003 -0.00066 0.00053 -0.00007 1.85486 A55 1.98636 -0.00042 -0.00576 -0.00591 -0.01200 1.97435 A56 1.91053 -0.00015 -0.00533 0.00085 -0.00456 1.90597 A57 1.89264 0.00048 0.00774 0.00304 0.01088 1.90352 A58 1.91255 0.00018 -0.00269 0.00055 -0.00238 1.91018 A59 1.90431 -0.00010 0.00569 -0.00142 0.00449 1.90880 A60 1.85260 0.00005 0.00119 0.00355 0.00477 1.85736 A61 1.96222 -0.00011 0.00021 0.00305 0.00314 1.96535 A62 1.91031 0.00039 0.00046 0.00117 0.00162 1.91193 A63 1.91056 -0.00011 -0.00039 0.00045 0.00007 1.91063 A64 1.92035 -0.00039 -0.00521 -0.00605 -0.01127 1.90908 A65 1.90502 0.00017 0.00513 -0.00035 0.00486 1.90988 A66 1.85211 0.00005 -0.00016 0.00166 0.00151 1.85362 D1 -1.04843 0.00011 0.00007 0.00741 0.00764 -1.04079 D2 1.09226 -0.00022 -0.00640 0.00223 -0.00413 1.08813 D3 3.11446 0.00008 -0.00709 0.00653 -0.00050 3.11396 D4 1.05545 -0.00007 -0.00362 0.01065 0.00711 1.06256 D5 -3.08705 -0.00039 -0.01010 0.00547 -0.00465 -3.09170 D6 -1.06486 -0.00010 -0.01079 0.00977 -0.00102 -1.06588 D7 3.10211 -0.00007 -0.00350 0.00775 0.00436 3.10646 D8 -1.04039 -0.00039 -0.00998 0.00257 -0.00741 -1.04780 D9 0.98180 -0.00009 -0.01067 0.00687 -0.00378 0.97802 D10 0.94972 -0.00038 -0.01499 -0.02224 -0.03725 0.91248 D11 -1.24280 -0.00093 -0.03605 -0.03317 -0.06928 -1.31208 D12 2.64298 -0.00071 -0.01240 -0.02331 -0.03589 2.60708 D13 -1.14017 -0.00034 -0.01673 -0.02815 -0.04476 -1.18493 D14 2.95049 -0.00090 -0.03779 -0.03908 -0.07680 2.87369 D15 0.55308 -0.00067 -0.01413 -0.02922 -0.04341 0.50967 D16 3.08302 -0.00023 -0.01342 -0.02527 -0.03861 3.04441 D17 0.89049 -0.00078 -0.03448 -0.03619 -0.07065 0.81985 D18 -1.50691 -0.00056 -0.01082 -0.02633 -0.03726 -1.54417 D19 0.96559 0.00038 0.00682 0.01426 0.02097 0.98656 D20 3.11560 -0.00001 -0.00791 0.00895 0.00092 3.11651 D21 -1.14860 0.00014 -0.00470 0.01427 0.00945 -1.13914 D22 -1.16758 0.00017 0.00956 0.01399 0.02354 -1.14405 D23 0.98243 -0.00022 -0.00518 0.00867 0.00349 0.98591 D24 3.00142 -0.00008 -0.00197 0.01399 0.01202 3.01344 D25 3.08976 0.00024 0.01003 0.01578 0.02582 3.11558 D26 -1.04342 -0.00015 -0.00471 0.01047 0.00577 -1.03765 D27 0.97557 -0.00001 -0.00150 0.01578 0.01430 0.98988 D28 -0.76198 -0.00011 -0.00274 -0.01898 -0.02194 -0.78392 D29 1.34200 0.00006 -0.00382 -0.01418 -0.01809 1.32390 D30 -2.90295 -0.00003 -0.00392 -0.01509 -0.01927 -2.92221 D31 -2.91282 0.00007 0.01074 -0.01376 -0.00318 -2.91600 D32 -0.80884 0.00025 0.00966 -0.00896 0.00067 -0.80817 D33 1.22940 0.00015 0.00956 -0.00987 -0.00050 1.22890 D34 1.35879 -0.00020 0.00729 -0.02107 -0.01393 1.34486 D35 -2.82042 -0.00003 0.00620 -0.01627 -0.01008 -2.83050 D36 -0.78218 -0.00012 0.00610 -0.01719 -0.01125 -0.79343 D37 0.76289 -0.00010 -0.00712 0.01011 0.00279 0.76568 D38 -2.19284 -0.00013 0.03963 0.02835 0.06750 -2.12535 D39 -1.35050 0.00040 0.00141 0.01123 0.01256 -1.33795 D40 1.97695 0.00037 0.04816 0.02948 0.07726 2.05421 D41 2.87925 0.00030 0.00436 0.00566 0.01001 2.88926 D42 -0.07648 0.00027 0.05111 0.02390 0.07472 -0.00176 D43 -0.89477 0.00060 0.01987 0.01260 0.03297 -0.86180 D44 1.28714 0.00015 0.03241 0.01263 0.04603 1.33317 D45 -3.02249 0.00028 0.02288 0.01197 0.03623 -2.98626 D46 2.13689 0.00039 -0.00825 0.00029 -0.00890 2.12799 D47 -1.96438 -0.00006 0.00430 0.00033 0.00417 -1.96021 D48 0.00917 0.00007 -0.00524 -0.00033 -0.00563 0.00354 D49 2.97412 -0.00004 -0.03420 -0.01476 -0.04779 2.92633 D50 0.04252 -0.00022 -0.00998 -0.01582 -0.02524 0.01728 D51 -0.00928 -0.00009 0.00530 0.00027 0.00568 -0.00361 D52 -2.94088 -0.00027 0.02953 -0.00079 0.02823 -2.91266 D53 -0.00997 -0.00007 0.00302 0.00107 0.00406 -0.00590 D54 -1.92700 -0.00031 0.00073 -0.00182 -0.00088 -1.92788 D55 2.36470 -0.00044 -0.01322 -0.00441 -0.01745 2.34725 D56 1.90907 0.00017 0.00680 0.00317 0.00982 1.91889 D57 -0.00797 -0.00007 0.00452 0.00028 0.00488 -0.00308 D58 -1.99945 -0.00019 -0.00944 -0.00231 -0.01169 -2.01114 D59 -2.40045 0.00067 0.02288 0.01384 0.03649 -2.36396 D60 1.96570 0.00043 0.02059 0.01095 0.03155 1.99725 D61 -0.02578 0.00031 0.00664 0.00837 0.01498 -0.01080 D62 -2.62877 0.00075 0.01469 0.01728 0.03216 -2.59661 D63 -0.93847 0.00028 0.01443 0.01793 0.03234 -0.90613 D64 1.26871 0.00076 0.03394 0.02187 0.05583 1.32454 D65 -0.53756 0.00073 0.01585 0.02423 0.04017 -0.49740 D66 1.15274 0.00026 0.01560 0.02489 0.04034 1.19309 D67 -2.92327 0.00074 0.03510 0.02882 0.06384 -2.85943 D68 1.51957 0.00063 0.01216 0.02284 0.03515 1.55473 D69 -3.07330 0.00016 0.01191 0.02349 0.03533 -3.03797 D70 -0.86613 0.00064 0.03141 0.02743 0.05883 -0.80731 D71 1.04618 -0.00013 0.00011 -0.00682 -0.00684 1.03935 D72 -1.09350 0.00017 0.00632 -0.00200 0.00429 -1.08922 D73 -3.11668 -0.00005 0.00647 -0.00490 0.00151 -3.11517 D74 -1.05786 0.00004 0.00324 -0.01091 -0.00773 -1.06559 D75 3.08564 0.00033 0.00946 -0.00609 0.00340 3.08903 D76 1.06245 0.00011 0.00961 -0.00900 0.00062 1.06307 D77 -3.10229 -0.00002 0.00280 -0.00959 -0.00688 -3.10917 D78 1.04121 0.00028 0.00901 -0.00477 0.00424 1.04546 D79 -0.98197 0.00005 0.00916 -0.00767 0.00147 -0.98050 D80 0.00919 0.00007 -0.00527 -0.00034 -0.00565 0.00354 D81 3.00208 0.00003 -0.02367 -0.00122 -0.02533 2.97675 D82 -2.10648 -0.00043 -0.00188 -0.00639 -0.00796 -2.11444 D83 0.88641 -0.00047 -0.02028 -0.00726 -0.02764 0.85877 D84 1.99130 -0.00017 -0.01348 -0.00490 -0.01838 1.97292 D85 -1.29899 -0.00021 -0.03188 -0.00578 -0.03806 -1.33705 D86 2.12640 0.00033 -0.02186 -0.01003 -0.03151 2.09489 D87 -2.04957 -0.00001 -0.02801 -0.00882 -0.03654 -2.08611 D88 0.00542 0.00003 -0.03111 -0.00370 -0.03453 -0.02911 D89 -0.76749 0.00014 0.00735 -0.01076 -0.00340 -0.77089 D90 1.33973 -0.00021 0.00119 -0.00955 -0.00844 1.33129 D91 -2.88847 -0.00017 -0.00191 -0.00443 -0.00642 -2.89489 D92 0.76970 0.00016 0.00452 0.01697 0.02155 0.79125 D93 2.91627 -0.00001 -0.00744 0.01415 0.00679 2.92306 D94 -1.35300 0.00023 -0.00457 0.02050 0.01599 -1.33701 D95 -1.33248 0.00000 0.00450 0.01198 0.01652 -1.31596 D96 0.81409 -0.00018 -0.00745 0.00916 0.00175 0.81585 D97 2.82801 0.00006 -0.00459 0.01551 0.01095 2.83896 D98 2.91212 0.00008 0.00465 0.01251 0.01725 2.92937 D99 -1.22450 -0.00010 -0.00730 0.00969 0.00248 -1.22201 D100 0.78942 0.00014 -0.00444 0.01604 0.01169 0.80110 D101 -0.97126 -0.00036 -0.00775 -0.01264 -0.02031 -0.99157 D102 1.16276 -0.00022 -0.01080 -0.01337 -0.02416 1.13860 D103 -3.09473 -0.00027 -0.01094 -0.01499 -0.02593 -3.12066 D104 -3.11672 0.00000 0.00561 -0.00997 -0.00430 -3.12102 D105 -0.98271 0.00014 0.00257 -0.01071 -0.00814 -0.99085 D106 1.04299 0.00009 0.00243 -0.01233 -0.00992 1.03307 D107 1.14496 -0.00010 0.00247 -0.01374 -0.01122 1.13374 D108 -3.00422 0.00004 -0.00058 -0.01448 -0.01506 -3.01928 D109 -0.97852 -0.00001 -0.00072 -0.01610 -0.01684 -0.99535 Item Value Threshold Converged? Maximum Force 0.003339 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.134407 0.001800 NO RMS Displacement 0.035484 0.001200 NO Predicted change in Energy=-5.565596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.115186 -0.440129 -0.927026 2 6 0 -1.725507 -0.138443 -1.521428 3 6 0 -1.314460 1.334726 -1.348021 4 6 0 -1.327486 1.802462 0.124935 5 6 0 -2.561697 1.319980 0.764155 6 6 0 -3.089542 -0.114444 0.560423 7 1 0 -0.303486 1.485612 -1.767987 8 1 0 -0.969045 -0.789477 -1.043625 9 1 0 -1.720379 -0.397304 -2.596486 10 1 0 -3.881837 0.174227 -1.440433 11 1 0 -3.394491 -1.493770 -1.099397 12 1 0 -0.438537 1.402650 0.655366 13 1 0 -1.248287 2.906244 0.175331 14 1 0 -2.545545 -0.883411 1.129962 15 1 0 -1.997134 1.977819 -1.937105 16 6 0 -5.699497 0.553570 0.566352 17 6 0 -4.380517 0.378660 1.309916 18 6 0 -3.663612 1.739824 1.408983 19 6 0 -4.344668 2.959087 1.873294 20 6 0 -5.733761 3.036456 1.200251 21 6 0 -6.493323 1.697823 1.225968 22 1 0 -4.530508 -0.133998 2.271909 23 1 0 -5.509429 0.796642 -0.498469 24 1 0 -6.284264 -0.382069 0.571857 25 1 0 -4.461581 2.938304 2.976964 26 1 0 -3.755593 3.867632 1.640618 27 1 0 -6.338815 3.812543 1.703412 28 1 0 -5.609346 3.367911 0.151144 29 1 0 -6.728789 1.429278 2.273265 30 1 0 -7.465200 1.816408 0.711799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541277 0.000000 3 C 2.563194 1.539239 0.000000 4 C 3.054785 2.576051 1.545492 0.000000 5 C 2.502884 2.837269 2.452979 1.471281 0.000000 6 C 1.522903 2.489030 2.982142 2.639890 1.541979 7 H 3.510178 2.172668 1.105082 2.175345 3.396865 8 H 2.177512 1.106515 2.173525 2.865687 3.202252 9 H 2.175872 1.105797 2.173330 3.521288 3.866625 10 H 1.108501 2.180386 2.818994 3.409727 2.813490 11 H 1.103577 2.191011 3.519763 4.078804 3.476141 12 H 3.614450 2.961366 2.187559 1.109701 2.127552 13 H 3.987320 3.518074 2.189669 1.107767 2.141960 14 H 2.179952 2.873553 3.546281 3.115712 2.233608 15 H 2.848995 2.173737 1.107534 2.175130 2.836951 16 C 3.145836 4.542059 4.848049 4.568267 3.236093 17 C 2.697293 3.915735 4.168860 3.571049 2.119444 18 C 3.241899 3.983898 3.644680 2.666494 1.343982 19 C 4.572537 5.289502 4.711431 3.673953 2.663803 20 C 4.844470 5.792548 5.377713 4.700458 3.632969 21 C 4.540708 5.801045 5.794642 5.282906 3.976646 22 H 3.511416 4.717780 5.060041 4.314942 2.874646 23 H 2.728675 4.029751 4.313820 4.346143 3.249189 24 H 3.506149 5.022296 5.597524 5.435215 4.097738 25 H 5.335516 6.098197 5.584025 4.387113 3.335425 26 H 5.055663 5.492578 4.615919 3.529579 2.946881 27 H 5.949472 6.876954 6.379261 5.625428 4.621872 28 H 4.678082 5.493288 4.982709 4.559128 3.722629 29 H 5.176357 6.472269 6.514416 5.824832 4.433285 30 H 5.167236 6.461642 6.504343 6.165723 4.928846 6 7 8 9 10 6 C 0.000000 7 H 3.967843 0.000000 8 H 2.743200 2.478649 0.000000 9 H 3.452636 2.497872 1.769090 0.000000 10 H 2.171287 3.825130 3.093629 2.516945 0.000000 11 H 2.179572 4.344886 2.526247 2.499233 1.770883 12 H 3.055882 2.428531 2.823726 3.931602 4.213990 13 H 3.558521 2.585988 3.901562 4.338118 4.124342 14 H 1.100735 4.363165 2.686756 3.847547 3.084024 15 H 3.436360 1.771811 3.084348 2.480441 2.655510 16 C 2.694095 5.952712 5.174261 5.171179 2.734040 17 C 1.572103 5.226950 4.306024 4.789409 2.802658 18 C 2.118471 4.631221 4.435464 4.938346 3.258510 19 C 3.570094 5.635709 5.827090 6.175046 4.353211 20 C 4.162865 6.379925 6.509628 6.504857 4.312213 21 C 3.913181 6.879163 6.469571 6.463877 4.031240 22 H 2.237398 6.067257 4.909830 5.627382 3.781172 23 H 2.794135 5.402611 4.840254 4.492671 1.980846 24 H 3.205933 6.688259 5.570217 5.555869 3.182834 25 H 4.128127 6.474151 6.500715 7.050094 5.243054 26 H 4.179399 5.404596 6.054641 6.347033 4.811450 27 H 5.223546 7.341010 7.586780 7.585638 5.399801 28 H 4.317838 5.947963 6.343795 6.070452 3.964470 29 H 4.308251 7.590745 7.007088 7.220461 4.844774 30 H 4.785132 7.586100 7.216105 6.989151 4.491029 11 12 13 14 15 11 H 0.000000 12 H 4.495120 0.000000 13 H 5.058779 1.773958 0.000000 14 H 2.462375 3.144964 4.117728 0.000000 15 H 3.834878 3.079116 2.425929 4.230165 0.000000 16 C 3.504194 5.329780 5.049875 3.511408 4.690765 17 C 3.206716 4.125069 4.181725 2.234352 4.333701 18 C 4.101283 3.329074 2.952326 2.865185 3.745677 19 C 5.437616 4.377637 3.531777 4.307456 4.581806 20 C 5.593166 5.568269 4.602922 5.053218 4.992604 21 C 5.019596 6.088772 5.484024 4.717725 5.504466 22 H 3.808572 4.660335 4.940818 2.409510 5.347294 23 H 3.174912 5.235698 4.802266 3.776106 3.975056 24 H 3.518488 6.112669 6.027545 3.813246 5.499404 25 H 6.115446 4.892130 4.263266 4.657050 5.580691 26 H 6.031808 4.248496 3.059071 4.929239 4.411766 27 H 6.684440 6.459046 5.391650 6.063805 5.955651 28 H 5.486836 5.554616 4.385494 5.330919 4.397865 29 H 5.571050 6.495042 6.051335 4.914794 6.357411 30 H 5.550529 7.039060 6.334472 5.627334 6.078033 16 17 18 19 20 16 C 0.000000 17 C 1.524201 0.000000 18 C 2.502409 1.541601 0.000000 19 C 3.054533 2.641455 1.471742 0.000000 20 C 2.562756 2.984488 2.451600 1.545495 0.000000 21 C 1.540963 2.492224 2.835934 2.574206 1.539329 22 H 2.179039 1.100340 2.237713 3.124197 3.556410 23 H 1.108628 2.172420 2.816915 3.414396 2.820060 24 H 1.103361 2.178920 3.474338 4.076653 3.519125 25 H 3.609770 3.055715 2.128773 1.110039 2.187415 26 H 3.989463 3.559890 2.142355 1.107521 2.190418 27 H 3.510347 3.972571 3.396994 2.175746 1.105248 28 H 2.846232 3.433423 2.831732 2.175396 1.107234 29 H 2.177121 2.747038 3.199802 2.860826 2.173582 30 H 2.175688 3.455449 3.865747 3.520300 2.173702 21 22 23 24 25 21 C 0.000000 22 H 2.881354 0.000000 23 H 2.180334 3.082106 0.000000 24 H 2.190324 2.455072 1.770686 0.000000 25 H 2.955123 3.152918 4.214657 4.486824 0.000000 26 H 3.517837 4.124569 4.133112 5.059288 1.774230 27 H 2.173446 4.378168 3.825157 4.344901 2.431098 28 H 2.173904 4.233781 2.653941 3.833388 3.080127 29 H 1.106522 2.697457 3.093473 2.524553 2.812931 30 H 1.105883 3.853628 2.515891 2.499499 3.925729 26 27 28 29 30 26 H 0.000000 27 H 2.584573 0.000000 28 H 2.429950 1.771824 0.000000 29 H 3.896885 2.481283 3.084615 0.000000 30 H 4.339518 2.497318 2.483080 1.769279 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.573603 -1.463020 -0.210837 2 6 0 2.901921 -0.707600 -0.411952 3 6 0 2.691581 0.766866 -0.800493 4 6 0 1.833991 1.550127 0.219109 5 6 0 0.669274 0.730052 0.587320 6 6 0 0.785809 -0.776063 0.896731 7 1 0 3.673688 1.262478 -0.905567 8 1 0 3.502406 -0.760815 0.515927 9 1 0 3.498160 -1.212405 -1.194549 10 1 0 0.993238 -1.454961 -1.155234 11 1 0 1.759049 -2.523653 0.031128 12 1 0 2.438918 1.784413 1.119448 13 1 0 1.526195 2.524018 -0.209780 14 1 0 1.205503 -1.004548 1.888330 15 1 0 2.207033 0.818595 -1.795063 16 6 0 -1.572233 -1.463586 -0.210111 17 6 0 -0.786286 -0.778154 0.901490 18 6 0 -0.674679 0.728773 0.596122 19 6 0 -1.839955 1.547835 0.225591 20 6 0 -2.686130 0.766464 -0.804944 21 6 0 -2.899121 -0.708251 -0.418444 22 1 0 -1.203969 -1.017918 1.890835 23 1 0 -0.987603 -1.457781 -1.152040 24 1 0 -1.759439 -2.523462 0.032834 25 1 0 -2.453198 1.773266 1.122976 26 1 0 -1.532835 2.525650 -0.194120 27 1 0 -3.667307 1.262014 -0.920256 28 1 0 -2.190832 0.819005 -1.793825 29 1 0 -3.504675 -0.761783 0.506125 30 1 0 -3.490984 -1.212784 -1.204652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7849055 0.6929484 0.5841848 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.9081542540 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\product_initial_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005688 -0.000163 0.000509 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.575008558542E-02 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 1.0001 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 -0.000097526 -0.000207746 -0.000140541 2 6 -0.000184098 -0.000337086 -0.000338823 3 6 -0.000042439 0.000455860 -0.000533269 4 6 0.000167869 0.001188803 0.000933217 5 6 -0.001293929 -0.001321235 0.000506521 6 6 0.001672934 0.001220260 -0.000500415 7 1 0.000089461 0.000276219 -0.000361624 8 1 -0.000037642 -0.000273316 0.000138853 9 1 0.000075630 0.000074976 0.000008351 10 1 -0.000329976 -0.000356672 -0.000097422 11 1 0.000307215 0.000064145 0.000092259 12 1 -0.000173128 -0.000039710 0.000299846 13 1 0.000265096 -0.000204394 -0.000077882 14 1 0.000290307 -0.000941519 0.000066085 15 1 -0.000057217 -0.000226393 0.000287345 16 6 0.000115684 -0.000287975 -0.000040961 17 6 -0.001131145 0.002176697 -0.000232683 18 6 -0.000006065 -0.000963405 -0.001120807 19 6 0.001226915 0.000409034 0.000730724 20 6 -0.000230372 0.000457376 -0.000231863 21 6 -0.000357665 -0.000174416 -0.000184447 22 1 -0.000117216 -0.000391280 0.000623887 23 1 -0.000137997 -0.000386265 -0.000092550 24 1 -0.000132289 0.000090134 0.000209085 25 1 0.000339037 -0.000194803 -0.000145693 26 1 -0.000263535 0.000024745 0.000179584 27 1 -0.000120747 0.000269694 -0.000253559 28 1 0.000136865 -0.000242916 0.000080158 29 1 -0.000039356 -0.000257863 0.000132329 30 1 0.000065328 0.000099051 0.000064293 ------------------------------------------------------------------- Cartesian Forces: Max 0.002176697 RMS 0.000536130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001587129 RMS 0.000269871 Search for a local minimum. Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -6.35D-04 DEPred=-5.57D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 4.0363D+00 9.0905D-01 Trust test= 1.14D+00 RLast= 3.03D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00530 0.00742 0.00807 0.00843 0.00960 Eigenvalues --- 0.01062 0.01431 0.01722 0.02405 0.02656 Eigenvalues --- 0.02673 0.03189 0.03341 0.04060 0.04275 Eigenvalues --- 0.04438 0.04448 0.04536 0.04777 0.04964 Eigenvalues --- 0.05006 0.05227 0.05481 0.05809 0.05886 Eigenvalues --- 0.06083 0.06100 0.06513 0.07059 0.07868 Eigenvalues --- 0.07925 0.07952 0.07984 0.08364 0.08443 Eigenvalues --- 0.08472 0.08478 0.08519 0.08536 0.08804 Eigenvalues --- 0.08967 0.09510 0.11100 0.11619 0.12270 Eigenvalues --- 0.12276 0.12652 0.15261 0.15409 0.17645 Eigenvalues --- 0.19459 0.21065 0.26064 0.27075 0.28930 Eigenvalues --- 0.29426 0.29585 0.29911 0.30211 0.30597 Eigenvalues --- 0.30834 0.31065 0.31243 0.31332 0.31384 Eigenvalues --- 0.31385 0.31385 0.31386 0.31387 0.31393 Eigenvalues --- 0.31426 0.31457 0.31462 0.31464 0.31467 Eigenvalues --- 0.31471 0.31471 0.31519 0.32211 0.32628 Eigenvalues --- 0.32981 0.34254 0.38093 0.64367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.04581409D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23392 -0.23392 Iteration 1 RMS(Cart)= 0.01860219 RMS(Int)= 0.00015423 Iteration 2 RMS(Cart)= 0.00020230 RMS(Int)= 0.00004658 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91259 0.00009 -0.00114 0.00214 0.00096 2.91355 R2 2.87787 0.00017 0.00035 0.00169 0.00202 2.87989 R3 2.09476 0.00008 0.00070 0.00001 0.00072 2.09548 R4 2.08546 -0.00015 0.00028 -0.00068 -0.00040 2.08506 R5 2.90874 0.00087 -0.00007 0.00402 0.00395 2.91269 R6 2.09101 0.00020 0.00034 0.00061 0.00095 2.09196 R7 2.08965 -0.00003 -0.00086 0.00001 -0.00085 2.08881 R8 2.92056 0.00088 -0.00070 0.00336 0.00268 2.92323 R9 2.08830 0.00026 0.00018 0.00082 0.00099 2.08929 R10 2.09294 -0.00025 -0.00235 -0.00046 -0.00281 2.09013 R11 2.78032 0.00011 -0.00020 0.00032 0.00016 2.78048 R12 2.09703 0.00002 0.00031 -0.00005 0.00026 2.09729 R13 2.09338 -0.00019 -0.00015 -0.00054 -0.00069 2.09268 R14 2.91392 -0.00089 -0.00301 -0.00196 -0.00493 2.90898 R15 2.53976 -0.00099 0.00041 -0.00184 -0.00136 2.53840 R16 2.08009 0.00084 -0.00042 0.00274 0.00232 2.08240 R17 2.97084 0.00159 0.00319 0.00595 0.00908 2.97992 R18 2.88032 -0.00004 -0.00003 0.00076 0.00071 2.88104 R19 2.91200 0.00013 -0.00097 0.00235 0.00138 2.91338 R20 2.09500 -0.00002 0.00066 -0.00035 0.00031 2.09531 R21 2.08505 -0.00001 0.00011 -0.00011 0.00000 2.08505 R22 2.91320 -0.00068 -0.00183 -0.00196 -0.00381 2.90939 R23 2.07934 0.00074 -0.00082 0.00254 0.00173 2.08107 R24 2.78119 -0.00007 -0.00012 -0.00050 -0.00062 2.78057 R25 2.92056 0.00075 -0.00062 0.00298 0.00237 2.92293 R26 2.09767 -0.00018 0.00038 -0.00082 -0.00043 2.09724 R27 2.09291 -0.00016 0.00014 -0.00052 -0.00038 2.09253 R28 2.90891 0.00071 -0.00003 0.00350 0.00347 2.91238 R29 2.08862 0.00014 0.00033 0.00032 0.00065 2.08927 R30 2.09237 -0.00013 -0.00208 -0.00011 -0.00220 2.09017 R31 2.09102 0.00020 0.00029 0.00063 0.00092 2.09194 R32 2.08982 -0.00008 -0.00087 -0.00019 -0.00106 2.08875 A1 1.89614 -0.00010 0.00192 0.00076 0.00257 1.89871 A2 1.91398 0.00001 0.00129 0.00194 0.00325 1.91723 A3 1.93354 0.00008 -0.00145 -0.00160 -0.00301 1.93053 A4 1.92356 0.00000 -0.00169 0.00167 -0.00003 1.92353 A5 1.94014 0.00008 0.00034 -0.00122 -0.00083 1.93931 A6 1.85643 -0.00007 -0.00047 -0.00151 -0.00199 1.85444 A7 1.96565 -0.00013 0.00097 0.00161 0.00249 1.96813 A8 1.91209 -0.00001 0.00073 -0.00246 -0.00171 1.91038 A9 1.91059 0.00000 -0.00024 0.00021 0.00000 1.91059 A10 1.90911 0.00008 -0.00308 0.00100 -0.00207 1.90704 A11 1.90957 0.00008 0.00111 -0.00007 0.00108 1.91066 A12 1.85345 -0.00002 0.00047 -0.00040 0.00006 1.85351 A13 1.97662 -0.00010 -0.00349 -0.00065 -0.00427 1.97235 A14 1.90940 0.00007 -0.00076 0.00231 0.00153 1.91093 A15 1.90837 0.00000 0.00156 -0.00159 0.00003 1.90841 A16 1.90560 0.00005 -0.00129 0.00288 0.00159 1.90719 A17 1.90286 0.00003 0.00305 -0.00234 0.00075 1.90361 A18 1.85718 -0.00004 0.00129 -0.00062 0.00065 1.85783 A19 1.89853 -0.00034 -0.00007 -0.00694 -0.00701 1.89152 A20 1.91747 0.00027 -0.00294 0.00495 0.00198 1.91944 A21 1.92230 0.00004 0.00221 -0.00018 0.00206 1.92436 A22 1.92428 -0.00012 0.00224 -0.00077 0.00148 1.92576 A23 1.94654 0.00025 -0.00160 0.00335 0.00174 1.94827 A24 1.85456 -0.00011 0.00012 -0.00008 0.00005 1.85461 A25 2.13508 0.00036 0.00237 0.00192 0.00407 2.13915 A26 2.48781 -0.00094 -0.00468 -0.00338 -0.00809 2.47972 A27 1.64419 0.00057 0.00058 0.00165 0.00215 1.64634 A28 1.91108 0.00035 0.00133 0.00360 0.00488 1.91595 A29 1.94367 -0.00029 -0.00187 -0.00284 -0.00479 1.93888 A30 2.11636 -0.00008 -0.00082 -0.00036 -0.00131 2.11505 A31 1.99580 0.00011 0.00605 0.00127 0.00734 2.00314 A32 1.49706 -0.00049 -0.00017 -0.00161 -0.00173 1.49533 A33 1.95873 0.00040 -0.00260 0.00092 -0.00165 1.95709 A34 1.89883 -0.00015 0.00146 -0.00015 0.00120 1.90002 A35 1.92342 -0.00001 -0.00125 0.00146 0.00021 1.92363 A36 1.93787 0.00016 -0.00013 -0.00002 -0.00010 1.93777 A37 1.91415 0.00005 0.00140 0.00189 0.00332 1.91748 A38 1.93320 0.00002 -0.00127 -0.00181 -0.00304 1.93016 A39 1.85624 -0.00008 -0.00025 -0.00134 -0.00160 1.85464 A40 2.11068 0.00006 0.00065 0.00186 0.00252 2.11320 A41 1.49643 -0.00044 -0.00090 -0.00116 -0.00208 1.49435 A42 1.96341 0.00017 -0.00276 -0.00136 -0.00411 1.95930 A43 1.90970 0.00037 0.00138 0.00361 0.00493 1.91462 A44 1.94122 -0.00015 -0.00136 -0.00131 -0.00273 1.93849 A45 2.00268 -0.00004 0.00419 -0.00133 0.00289 2.00557 A46 1.64549 0.00035 0.00051 0.00113 0.00168 1.64717 A47 2.48091 -0.00060 -0.00324 -0.00137 -0.00460 2.47631 A48 2.13715 0.00026 0.00179 0.00179 0.00348 2.14063 A49 1.89653 -0.00027 -0.00046 -0.00646 -0.00699 1.88955 A50 1.92506 -0.00014 0.00206 -0.00108 0.00101 1.92607 A51 1.94679 0.00023 -0.00134 0.00344 0.00212 1.94891 A52 1.91693 0.00027 -0.00175 0.00485 0.00311 1.92004 A53 1.92357 0.00002 0.00150 -0.00030 0.00122 1.92480 A54 1.85486 -0.00010 -0.00002 -0.00015 -0.00018 1.85468 A55 1.97435 -0.00010 -0.00281 -0.00023 -0.00312 1.97124 A56 1.90597 0.00008 -0.00107 0.00290 0.00184 1.90781 A57 1.90352 0.00000 0.00255 -0.00253 0.00004 1.90356 A58 1.91018 0.00004 -0.00056 0.00199 0.00144 1.91161 A59 1.90880 0.00002 0.00105 -0.00158 -0.00051 1.90829 A60 1.85736 -0.00004 0.00111 -0.00059 0.00052 1.85788 A61 1.96535 -0.00007 0.00073 0.00176 0.00242 1.96777 A62 1.91193 -0.00003 0.00038 -0.00214 -0.00175 1.91018 A63 1.91063 0.00001 0.00002 0.00023 0.00026 1.91089 A64 1.90908 0.00006 -0.00264 0.00093 -0.00170 1.90738 A65 1.90988 0.00004 0.00114 -0.00044 0.00072 1.91061 A66 1.85362 -0.00001 0.00035 -0.00045 -0.00011 1.85351 D1 -1.04079 0.00017 0.00179 0.01041 0.01225 -1.02854 D2 1.08813 0.00017 -0.00097 0.01102 0.01007 1.09820 D3 3.11396 0.00015 -0.00012 0.00926 0.00917 3.12313 D4 1.06256 0.00011 0.00166 0.01408 0.01577 1.07833 D5 -3.09170 0.00012 -0.00109 0.01469 0.01359 -3.07812 D6 -1.06588 0.00010 -0.00024 0.01293 0.01269 -1.05319 D7 3.10646 0.00008 0.00102 0.01246 0.01351 3.11997 D8 -1.04780 0.00008 -0.00173 0.01307 0.01133 -1.03647 D9 0.97802 0.00006 -0.00088 0.01131 0.01044 0.98846 D10 0.91248 -0.00007 -0.00871 -0.01113 -0.01986 0.89262 D11 -1.31208 -0.00027 -0.01621 -0.01342 -0.02961 -1.34170 D12 2.60708 -0.00049 -0.00840 -0.01094 -0.01940 2.58769 D13 -1.18493 -0.00002 -0.01047 -0.01498 -0.02544 -1.21037 D14 2.87369 -0.00022 -0.01796 -0.01727 -0.03519 2.83850 D15 0.50967 -0.00044 -0.01015 -0.01479 -0.02497 0.48470 D16 3.04441 0.00002 -0.00903 -0.01340 -0.02244 3.02197 D17 0.81985 -0.00018 -0.01653 -0.01570 -0.03219 0.78765 D18 -1.54417 -0.00040 -0.00872 -0.01322 -0.02198 -1.56615 D19 0.98656 0.00008 0.00491 0.00447 0.00935 0.99591 D20 3.11651 0.00013 0.00022 0.00940 0.00959 3.12611 D21 -1.13914 0.00012 0.00221 0.00906 0.01126 -1.12788 D22 -1.14405 0.00013 0.00551 0.00582 0.01133 -1.13272 D23 0.98591 0.00018 0.00082 0.01075 0.01157 0.99748 D24 3.01344 0.00016 0.00281 0.01041 0.01324 3.02668 D25 3.11558 0.00006 0.00604 0.00578 0.01181 3.12739 D26 -1.03765 0.00011 0.00135 0.01071 0.01205 -1.02560 D27 0.98988 0.00009 0.00335 0.01037 0.01372 1.00360 D28 -0.78392 0.00006 -0.00513 -0.01216 -0.01731 -0.80123 D29 1.32390 -0.00013 -0.00423 -0.01441 -0.01865 1.30525 D30 -2.92221 -0.00007 -0.00451 -0.01168 -0.01620 -2.93842 D31 -2.91600 -0.00001 -0.00074 -0.01678 -0.01753 -2.93352 D32 -0.80817 -0.00019 0.00016 -0.01902 -0.01887 -0.82704 D33 1.22890 -0.00013 -0.00012 -0.01630 -0.01642 1.21248 D34 1.34486 0.00000 -0.00326 -0.01632 -0.01960 1.32526 D35 -2.83050 -0.00018 -0.00236 -0.01857 -0.02095 -2.85144 D36 -0.79343 -0.00012 -0.00263 -0.01585 -0.01850 -0.81193 D37 0.76568 0.00001 0.00065 0.01220 0.01282 0.77850 D38 -2.12535 -0.00013 0.01579 0.01030 0.02602 -2.09933 D39 -1.33795 -0.00005 0.00294 0.01096 0.01389 -1.32406 D40 2.05421 -0.00019 0.01807 0.00905 0.02709 2.08130 D41 2.88926 0.00000 0.00234 0.00946 0.01179 2.90106 D42 -0.00176 -0.00014 0.01748 0.00755 0.02499 0.02323 D43 -0.86180 -0.00005 0.00771 -0.00223 0.00560 -0.85621 D44 1.33317 -0.00007 0.01077 -0.00213 0.00883 1.34200 D45 -2.98626 0.00016 0.00848 -0.00171 0.00700 -2.97926 D46 2.12799 -0.00017 -0.00208 -0.00178 -0.00400 2.12399 D47 -1.96021 -0.00018 0.00097 -0.00168 -0.00077 -1.96098 D48 0.00354 0.00005 -0.00132 -0.00127 -0.00260 0.00094 D49 2.92633 0.00010 -0.01118 0.00312 -0.00788 2.91845 D50 0.01728 -0.00010 -0.00590 -0.00637 -0.01214 0.00513 D51 -0.00361 -0.00005 0.00133 0.00129 0.00265 -0.00096 D52 -2.91266 -0.00026 0.00660 -0.00820 -0.00162 -2.91428 D53 -0.00590 0.00004 0.00095 0.00171 0.00265 -0.00325 D54 -1.92788 -0.00014 -0.00021 -0.00208 -0.00222 -1.93010 D55 2.34725 0.00007 -0.00408 0.00002 -0.00404 2.34321 D56 1.91889 0.00014 0.00230 0.00489 0.00714 1.92603 D57 -0.00308 -0.00004 0.00114 0.00111 0.00227 -0.00082 D58 -2.01114 0.00016 -0.00273 0.00320 0.00045 -2.01069 D59 -2.36396 0.00009 0.00854 0.00570 0.01420 -2.34975 D60 1.99725 -0.00008 0.00738 0.00191 0.00933 2.00659 D61 -0.01080 0.00012 0.00350 0.00401 0.00751 -0.00329 D62 -2.59661 0.00035 0.00752 0.00777 0.01533 -2.58128 D63 -0.90613 0.00007 0.00756 0.00945 0.01702 -0.88911 D64 1.32454 0.00020 0.01306 0.00949 0.02254 1.34708 D65 -0.49740 0.00032 0.00940 0.01089 0.02029 -0.47710 D66 1.19309 0.00004 0.00944 0.01257 0.02199 1.21507 D67 -2.85943 0.00016 0.01493 0.01260 0.02750 -2.83192 D68 1.55473 0.00032 0.00822 0.01014 0.01839 1.57312 D69 -3.03797 0.00004 0.00826 0.01182 0.02008 -3.01789 D70 -0.80731 0.00016 0.01376 0.01185 0.02560 -0.78170 D71 1.03935 -0.00017 -0.00160 -0.00961 -0.01124 1.02810 D72 -1.08922 -0.00018 0.00100 -0.01046 -0.00947 -1.09868 D73 -3.11517 -0.00016 0.00035 -0.00883 -0.00849 -3.12367 D74 -1.06559 -0.00010 -0.00181 -0.01245 -0.01427 -1.07987 D75 3.08903 -0.00011 0.00079 -0.01330 -0.01250 3.07653 D76 1.06307 -0.00009 0.00015 -0.01167 -0.01152 1.05155 D77 -3.10917 -0.00005 -0.00161 -0.01089 -0.01253 -3.12169 D78 1.04546 -0.00006 0.00099 -0.01174 -0.01075 1.03471 D79 -0.98050 -0.00004 0.00034 -0.01011 -0.00978 -0.99028 D80 0.00354 0.00005 -0.00132 -0.00127 -0.00260 0.00094 D81 2.97675 0.00004 -0.00592 0.00505 -0.00090 2.97585 D82 -2.11444 0.00010 -0.00186 -0.00329 -0.00516 -2.11960 D83 0.85877 0.00009 -0.00647 0.00302 -0.00346 0.85532 D84 1.97292 0.00003 -0.00430 -0.00347 -0.00781 1.96511 D85 -1.33705 0.00001 -0.00890 0.00284 -0.00610 -1.34316 D86 2.09489 0.00020 -0.00737 0.00034 -0.00700 2.08789 D87 -2.08611 0.00027 -0.00855 0.00158 -0.00695 -2.09306 D88 -0.02911 0.00020 -0.00808 0.00285 -0.00519 -0.03430 D89 -0.77089 -0.00001 -0.00080 -0.01070 -0.01151 -0.78240 D90 1.33129 0.00007 -0.00197 -0.00946 -0.01146 1.31983 D91 -2.89489 0.00000 -0.00150 -0.00819 -0.00970 -2.90459 D92 0.79125 -0.00003 0.00504 0.00998 0.01500 0.80625 D93 2.92306 0.00001 0.00159 0.01447 0.01605 2.93911 D94 -1.33701 0.00000 0.00374 0.01397 0.01771 -1.31930 D95 -1.31596 0.00014 0.00386 0.01236 0.01622 -1.29973 D96 0.81585 0.00018 0.00041 0.01686 0.01727 0.83312 D97 2.83896 0.00018 0.00256 0.01635 0.01893 2.85789 D98 2.92937 0.00009 0.00404 0.00984 0.01386 2.94323 D99 -1.22201 0.00013 0.00058 0.01434 0.01491 -1.20710 D100 0.80110 0.00012 0.00273 0.01383 0.01657 0.81767 D101 -0.99157 -0.00005 -0.00475 -0.00332 -0.00805 -0.99962 D102 1.13860 -0.00009 -0.00565 -0.00421 -0.00986 1.12874 D103 -3.12066 -0.00004 -0.00607 -0.00448 -0.01054 -3.13120 D104 -3.12102 -0.00012 -0.00101 -0.00833 -0.00932 -3.13034 D105 -0.99085 -0.00016 -0.00190 -0.00922 -0.01113 -1.00198 D106 1.03307 -0.00011 -0.00232 -0.00949 -0.01181 1.02127 D107 1.13374 -0.00010 -0.00262 -0.00785 -0.01047 1.12327 D108 -3.01928 -0.00014 -0.00352 -0.00874 -0.01228 -3.03155 D109 -0.99535 -0.00009 -0.00394 -0.00901 -0.01296 -1.00831 Item Value Threshold Converged? Maximum Force 0.001587 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.076062 0.001800 NO RMS Displacement 0.018628 0.001200 NO Predicted change in Energy=-1.056938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112089 -0.449501 -0.922834 2 6 0 -1.731447 -0.123771 -1.526845 3 6 0 -1.334557 1.354428 -1.344922 4 6 0 -1.327853 1.800778 0.136176 5 6 0 -2.559212 1.309385 0.774302 6 6 0 -3.086533 -0.121656 0.565236 7 1 0 -0.333118 1.523898 -1.781690 8 1 0 -0.962830 -0.768583 -1.058936 9 1 0 -1.731517 -0.375501 -2.603148 10 1 0 -3.896192 0.146015 -1.432890 11 1 0 -3.369927 -1.508889 -1.092056 12 1 0 -0.435439 1.389471 0.652087 13 1 0 -1.244778 2.902967 0.204107 14 1 0 -2.550377 -0.898892 1.133352 15 1 0 -2.035938 1.994550 -1.912063 16 6 0 -5.703219 0.546077 0.572519 17 6 0 -4.382446 0.374316 1.314405 18 6 0 -3.662572 1.731616 1.413575 19 6 0 -4.336490 2.955800 1.874297 20 6 0 -5.716277 3.039995 1.180368 21 6 0 -6.488570 1.706748 1.215076 22 1 0 -4.532405 -0.142504 2.275223 23 1 0 -5.515630 0.765277 -0.498079 24 1 0 -6.295625 -0.384406 0.598223 25 1 0 -4.466337 2.933600 2.976262 26 1 0 -3.738491 3.860527 1.650631 27 1 0 -6.320712 3.829872 1.663162 28 1 0 -5.573546 3.353316 0.129248 29 1 0 -6.730378 1.451522 2.264767 30 1 0 -7.457019 1.828361 0.696373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541785 0.000000 3 C 2.567478 1.541327 0.000000 4 C 3.060842 2.575348 1.546908 0.000000 5 C 2.505918 2.834503 2.448044 1.471365 0.000000 6 C 1.523970 2.492601 2.982775 2.640605 1.539368 7 H 3.514914 2.176025 1.105606 2.178158 3.396263 8 H 2.177075 1.107020 2.174199 2.857123 3.197991 9 H 2.175985 1.105349 2.175629 3.521793 3.864076 10 H 1.108879 2.183513 2.833721 3.434614 2.830661 11 H 1.103367 2.189111 3.522109 4.078297 3.476092 12 H 3.609245 2.952505 2.190362 1.109838 2.128793 13 H 3.999486 3.520538 2.192151 1.107401 2.142979 14 H 2.178388 2.889309 3.563357 3.126842 2.237294 15 H 2.847817 2.174486 1.106047 2.175825 2.821315 16 C 3.152968 4.542135 4.838928 4.572581 3.241626 17 C 2.701429 3.917727 4.162003 3.571212 2.119021 18 C 3.243318 3.977157 3.629220 2.662226 1.343262 19 C 4.573749 5.276152 4.683949 3.661563 2.660713 20 C 4.835477 5.763444 5.330826 4.678062 3.623115 21 C 4.541001 5.787845 5.765551 5.273127 3.973920 22 H 3.512707 4.722440 5.056925 4.315208 2.873019 23 H 2.726374 4.021046 4.306463 4.360277 3.264264 24 H 3.528845 5.041385 5.604601 5.446767 4.106180 25 H 5.336882 6.091396 5.565471 4.381718 3.335240 26 H 5.058799 5.477154 4.586150 3.513875 2.943973 27 H 5.941015 6.846078 6.327569 5.601566 4.614304 28 H 4.650491 5.440083 4.913020 4.520656 3.698643 29 H 5.183310 6.468940 6.492625 5.817229 4.431740 30 H 5.166130 6.444819 6.471170 6.154775 4.925843 6 7 8 9 10 6 C 0.000000 7 H 3.974569 0.000000 8 H 2.750738 2.484830 0.000000 9 H 3.455309 2.497604 1.769176 0.000000 10 H 2.172487 3.836107 3.095310 2.515413 0.000000 11 H 2.179757 4.346907 2.518584 2.500471 1.769697 12 H 3.052760 2.439633 2.804093 3.923200 4.227307 13 H 3.559609 2.583863 3.892949 4.343494 4.160594 14 H 1.101960 4.391312 2.709873 3.860816 3.080365 15 H 3.423314 1.771471 3.084524 2.487451 2.665939 16 C 2.700549 5.944444 5.182785 5.168034 2.728930 17 C 1.576907 5.225361 4.316566 4.789245 2.799321 18 C 2.118046 4.619322 4.433161 4.929805 3.266661 19 C 3.570262 5.607458 5.818631 6.158812 4.361908 20 C 4.158122 6.328566 6.489608 6.469847 4.303133 21 C 3.916531 6.848623 6.467782 6.445475 4.020950 22 H 2.239428 6.072022 4.924475 5.630077 3.773342 23 H 2.796034 5.392736 4.836867 4.477969 1.969756 24 H 3.220000 6.697545 5.597541 5.574938 3.188110 25 H 4.129345 6.458240 6.501041 7.039829 5.247506 26 H 4.178626 5.370031 6.039430 6.329811 4.830173 27 H 5.223019 7.282568 7.567199 7.546341 5.388380 28 H 4.295434 5.870311 6.297661 6.010928 3.942154 29 H 4.317511 7.569940 7.017156 7.212712 4.838350 30 H 4.787579 7.548739 7.211083 6.966004 4.477001 11 12 13 14 15 11 H 0.000000 12 H 4.478141 0.000000 13 H 5.065646 1.773805 0.000000 14 H 2.448714 3.152965 4.125799 0.000000 15 H 3.837449 3.082626 2.435022 4.232163 0.000000 16 C 3.526747 5.335462 5.056516 3.513244 4.660490 17 C 3.219116 4.128931 4.179928 2.238373 4.305967 18 C 4.106665 3.333364 2.946287 2.869682 3.711461 19 C 5.446737 4.377829 3.514401 4.312523 4.533549 20 C 5.600145 5.557928 4.578883 5.053708 4.919449 21 C 5.038761 6.087530 5.472692 4.722860 5.448648 22 H 3.815355 4.665474 4.936892 2.409238 5.322848 23 H 3.182559 5.246031 4.827314 3.771440 3.952052 24 H 3.561069 6.123016 6.039305 3.818107 5.486884 25 H 6.122828 4.902475 4.250203 4.664248 5.539347 26 H 6.040596 4.244215 3.037756 4.932673 4.367304 27 H 6.693334 6.450912 5.362191 6.071024 5.874514 28 H 5.476181 5.525414 4.352776 5.313102 4.304401 29 H 5.596867 6.498527 6.036955 4.927165 6.307024 30 H 5.571358 7.035423 6.323689 5.630630 6.018278 16 17 18 19 20 16 C 0.000000 17 C 1.524578 0.000000 18 C 2.505418 1.539583 0.000000 19 C 3.060938 2.641903 1.471413 0.000000 20 C 2.566960 2.983776 2.446210 1.546751 0.000000 21 C 1.541692 2.494194 2.833070 2.574131 1.541166 22 H 2.178107 1.101255 2.238609 3.130274 3.567711 23 H 1.108791 2.173030 2.832323 3.437576 2.834041 24 H 1.103360 2.179181 3.474955 4.077199 3.521515 25 H 3.606678 3.052661 2.129036 1.109810 2.190640 26 H 4.001008 3.561095 2.143414 1.107322 2.192272 27 H 3.514841 3.977357 3.395685 2.178466 1.105593 28 H 2.844977 3.420199 2.816243 2.175666 1.106072 29 H 2.176831 2.752516 3.196000 2.854123 2.174298 30 H 2.176099 3.456763 3.862844 3.520842 2.175430 21 22 23 24 25 21 C 0.000000 22 H 2.893135 0.000000 23 H 2.183547 3.079287 0.000000 24 H 2.188758 2.445361 1.769758 0.000000 25 H 2.948961 3.155667 4.227728 4.473313 0.000000 26 H 3.520144 4.128520 4.166023 5.066158 1.773767 27 H 2.176376 4.399139 3.835473 4.346822 2.442589 28 H 2.174276 4.232014 2.663614 3.835610 3.083433 29 H 1.107006 2.715164 3.095135 2.517342 2.797975 30 H 1.105321 3.863993 2.515124 2.500961 3.919646 26 27 28 29 30 26 H 0.000000 27 H 2.582433 0.000000 28 H 2.437067 1.771511 0.000000 29 H 3.889969 2.487228 3.084724 0.000000 30 H 4.343704 2.496382 2.488893 1.769145 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.576303 -1.468477 -0.208021 2 6 0 2.894395 -0.699798 -0.429079 3 6 0 2.667270 0.775642 -0.812719 4 6 0 1.829547 1.549956 0.232070 5 6 0 0.670307 0.722909 0.602300 6 6 0 0.788211 -0.782509 0.901413 7 1 0 3.643805 1.277643 -0.942104 8 1 0 3.507954 -0.747651 0.491111 9 1 0 3.484161 -1.199397 -1.219251 10 1 0 0.985576 -1.480584 -1.146376 11 1 0 1.779357 -2.523631 0.042654 12 1 0 2.448308 1.769468 1.126883 13 1 0 1.517369 2.530456 -0.177200 14 1 0 1.205058 -1.025131 1.892215 15 1 0 2.157496 0.824987 -1.793043 16 6 0 -1.576665 -1.468844 -0.207312 17 6 0 -0.788693 -0.783979 0.903723 18 6 0 -0.672951 0.721999 0.605477 19 6 0 -1.832014 1.549205 0.234858 20 6 0 -2.663555 0.775778 -0.815279 21 6 0 -2.893449 -0.699124 -0.431868 22 1 0 -1.204174 -1.030257 1.893412 23 1 0 -0.984177 -1.483236 -1.144419 24 1 0 -1.781711 -2.523253 0.044845 25 1 0 -2.454164 1.764452 1.128321 26 1 0 -1.520378 2.531594 -0.170058 27 1 0 -3.638757 1.278457 -0.951772 28 1 0 -2.146905 0.824022 -1.792080 29 1 0 -3.509201 -0.746345 0.486872 30 1 0 -3.481842 -1.198138 -1.223395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7714472 0.6962282 0.5871035 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.9764057187 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\product_initial_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001881 -0.000137 0.000185 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.561694472805E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0001 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 -0.000045055 0.000607203 0.000092285 2 6 0.000142959 0.000479465 0.000252244 3 6 0.000302191 -0.000782628 0.000226308 4 6 0.000279502 0.000464420 0.000051709 5 6 -0.000204843 -0.000674127 0.000002299 6 6 -0.000067496 -0.000182088 -0.000303012 7 1 -0.000293773 0.000057520 -0.000094873 8 1 -0.000173703 -0.000126881 0.000012579 9 1 0.000046327 0.000208478 -0.000089636 10 1 0.000102896 -0.000228420 -0.000007800 11 1 0.000182240 -0.000085016 0.000136705 12 1 -0.000294488 0.000000444 0.000057756 13 1 0.000196103 -0.000201045 -0.000184225 14 1 0.000203511 0.000023271 0.000019547 15 1 -0.000386144 0.000136720 -0.000001563 16 6 0.000503882 0.000226115 -0.000053632 17 6 -0.000460176 0.000510924 -0.000761034 18 6 -0.000092239 -0.000368737 -0.000118035 19 6 0.000134418 0.000390625 0.000221606 20 6 -0.000409116 -0.000425607 0.000617486 21 6 0.000380589 0.000335539 0.000126798 22 1 0.000066813 0.000067729 0.000377979 23 1 -0.000149096 -0.000099000 0.000146781 24 1 -0.000063854 -0.000026238 0.000177740 25 1 0.000125552 -0.000143244 -0.000206954 26 1 -0.000292341 -0.000020281 0.000093366 27 1 0.000067012 -0.000111749 -0.000279050 28 1 0.000190998 -0.000048529 -0.000347107 29 1 -0.000003249 -0.000170744 -0.000072766 30 1 0.000010581 0.000185881 -0.000093501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782628 RMS 0.000270663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000603481 RMS 0.000125824 Search for a local minimum. Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.33D-04 DEPred=-1.06D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 4.0363D+00 4.7602D-01 Trust test= 1.26D+00 RLast= 1.59D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00358 0.00747 0.00810 0.00841 0.00957 Eigenvalues --- 0.01069 0.01430 0.01704 0.02410 0.02661 Eigenvalues --- 0.02731 0.03309 0.03404 0.04140 0.04275 Eigenvalues --- 0.04455 0.04468 0.04529 0.04788 0.04972 Eigenvalues --- 0.05004 0.05246 0.05491 0.05811 0.05874 Eigenvalues --- 0.06108 0.06119 0.06535 0.07029 0.07855 Eigenvalues --- 0.07906 0.07951 0.07966 0.08339 0.08459 Eigenvalues --- 0.08466 0.08486 0.08493 0.08502 0.08748 Eigenvalues --- 0.08923 0.09496 0.10958 0.11594 0.12263 Eigenvalues --- 0.12267 0.12652 0.15295 0.15398 0.17618 Eigenvalues --- 0.19375 0.21045 0.26025 0.27732 0.29072 Eigenvalues --- 0.29430 0.29584 0.29976 0.30202 0.30691 Eigenvalues --- 0.30839 0.31056 0.31264 0.31377 0.31383 Eigenvalues --- 0.31385 0.31386 0.31386 0.31387 0.31408 Eigenvalues --- 0.31440 0.31459 0.31464 0.31467 0.31470 Eigenvalues --- 0.31471 0.31501 0.31726 0.32263 0.32887 Eigenvalues --- 0.32989 0.34540 0.39628 0.64331 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-9.66110232D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37452 -0.38789 0.01337 Iteration 1 RMS(Cart)= 0.01302122 RMS(Int)= 0.00007622 Iteration 2 RMS(Cart)= 0.00010142 RMS(Int)= 0.00001372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91355 -0.00025 0.00042 -0.00120 -0.00078 2.91278 R2 2.87989 -0.00042 0.00074 -0.00108 -0.00036 2.87953 R3 2.09548 -0.00019 0.00023 -0.00072 -0.00049 2.09498 R4 2.08506 0.00002 -0.00016 0.00037 0.00021 2.08527 R5 2.91269 -0.00060 0.00148 -0.00346 -0.00197 2.91071 R6 2.09196 -0.00004 0.00034 -0.00019 0.00014 2.09211 R7 2.08881 0.00004 -0.00027 0.00015 -0.00012 2.08869 R8 2.92323 -0.00015 0.00104 -0.00190 -0.00086 2.92238 R9 2.08929 -0.00022 0.00036 -0.00106 -0.00070 2.08860 R10 2.09013 0.00032 -0.00092 0.00131 0.00039 2.09052 R11 2.78048 0.00007 0.00007 0.00001 0.00008 2.78056 R12 2.09729 -0.00021 0.00008 -0.00089 -0.00081 2.09648 R13 2.09268 -0.00020 -0.00025 -0.00063 -0.00088 2.09181 R14 2.90898 -0.00036 -0.00168 -0.00064 -0.00232 2.90667 R15 2.53840 -0.00010 -0.00053 0.00027 -0.00025 2.53814 R16 2.08240 0.00009 0.00089 -0.00052 0.00037 2.08277 R17 2.97992 0.00010 0.00322 0.00002 0.00323 2.98315 R18 2.88104 -0.00047 0.00027 -0.00141 -0.00114 2.87989 R19 2.91338 -0.00022 0.00057 -0.00105 -0.00047 2.91291 R20 2.09531 -0.00019 0.00008 -0.00062 -0.00055 2.09477 R21 2.08505 0.00006 -0.00001 0.00040 0.00040 2.08544 R22 2.90939 -0.00030 -0.00132 -0.00103 -0.00236 2.90703 R23 2.08107 0.00029 0.00069 0.00045 0.00114 2.08221 R24 2.78057 0.00013 -0.00023 0.00036 0.00013 2.78070 R25 2.92293 -0.00011 0.00092 -0.00140 -0.00047 2.92247 R26 2.09724 -0.00022 -0.00018 -0.00075 -0.00094 2.09630 R27 2.09253 -0.00019 -0.00015 -0.00062 -0.00077 2.09177 R28 2.91238 -0.00057 0.00130 -0.00296 -0.00165 2.91073 R29 2.08927 -0.00024 0.00022 -0.00102 -0.00080 2.08847 R30 2.09017 0.00034 -0.00070 0.00132 0.00061 2.09078 R31 2.09194 -0.00003 0.00033 -0.00015 0.00018 2.09212 R32 2.08875 0.00006 -0.00035 0.00026 -0.00009 2.08866 A1 1.89871 0.00005 0.00085 0.00155 0.00235 1.90106 A2 1.91723 -0.00005 0.00114 0.00000 0.00115 1.91838 A3 1.93053 -0.00002 -0.00105 -0.00135 -0.00237 1.92815 A4 1.92353 0.00001 0.00009 0.00089 0.00098 1.92451 A5 1.93931 -0.00002 -0.00033 -0.00172 -0.00203 1.93728 A6 1.85444 0.00003 -0.00072 0.00059 -0.00013 1.85430 A7 1.96813 0.00003 0.00088 -0.00031 0.00052 1.96865 A8 1.91038 -0.00008 -0.00068 -0.00032 -0.00099 1.90940 A9 1.91059 0.00003 0.00001 0.00023 0.00025 1.91085 A10 1.90704 0.00009 -0.00060 0.00176 0.00116 1.90821 A11 1.91066 -0.00011 0.00034 -0.00213 -0.00176 1.90890 A12 1.85351 0.00004 0.00000 0.00085 0.00084 1.85434 A13 1.97235 0.00013 -0.00140 -0.00049 -0.00194 1.97041 A14 1.91093 -0.00008 0.00062 0.00049 0.00114 1.91207 A15 1.90841 -0.00002 -0.00008 -0.00070 -0.00077 1.90763 A16 1.90719 0.00002 0.00067 0.00172 0.00241 1.90960 A17 1.90361 -0.00009 0.00011 -0.00140 -0.00128 1.90233 A18 1.85783 0.00003 0.00017 0.00042 0.00059 1.85842 A19 1.89152 -0.00024 -0.00262 -0.00284 -0.00550 1.88602 A20 1.91944 0.00018 0.00091 0.00118 0.00209 1.92153 A21 1.92436 -0.00008 0.00064 -0.00066 0.00001 1.92437 A22 1.92576 -0.00006 0.00043 -0.00035 0.00008 1.92584 A23 1.94827 0.00024 0.00074 0.00220 0.00295 1.95122 A24 1.85461 -0.00004 0.00001 0.00058 0.00058 1.85519 A25 2.13915 0.00008 0.00139 0.00061 0.00194 2.14109 A26 2.47972 -0.00017 -0.00276 -0.00145 -0.00417 2.47555 A27 1.64634 0.00009 0.00077 0.00018 0.00094 1.64728 A28 1.91595 -0.00003 0.00175 0.00002 0.00174 1.91770 A29 1.93888 0.00006 -0.00169 0.00041 -0.00128 1.93761 A30 2.11505 -0.00009 -0.00044 -0.00076 -0.00121 2.11384 A31 2.00314 -0.00005 0.00240 -0.00166 0.00075 2.00389 A32 1.49533 -0.00006 -0.00064 -0.00028 -0.00091 1.49442 A33 1.95709 0.00013 -0.00047 0.00177 0.00130 1.95839 A34 1.90002 0.00003 0.00037 0.00109 0.00142 1.90144 A35 1.92363 0.00000 0.00015 0.00081 0.00097 1.92460 A36 1.93777 0.00003 -0.00003 -0.00099 -0.00100 1.93677 A37 1.91748 -0.00002 0.00116 -0.00006 0.00111 1.91859 A38 1.93016 -0.00007 -0.00107 -0.00133 -0.00238 1.92778 A39 1.85464 0.00002 -0.00058 0.00044 -0.00014 1.85450 A40 2.11320 -0.00004 0.00091 -0.00027 0.00066 2.11386 A41 1.49435 -0.00003 -0.00073 0.00032 -0.00041 1.49394 A42 1.95930 0.00002 -0.00138 0.00066 -0.00073 1.95857 A43 1.91462 0.00003 0.00177 0.00085 0.00259 1.91722 A44 1.93849 0.00008 -0.00094 0.00049 -0.00046 1.93803 A45 2.00557 -0.00010 0.00084 -0.00247 -0.00161 2.00396 A46 1.64717 0.00000 0.00060 -0.00022 0.00038 1.64755 A47 2.47631 0.00001 -0.00154 0.00009 -0.00142 2.47488 A48 2.14063 -0.00001 0.00120 -0.00018 0.00099 2.14162 A49 1.88955 -0.00018 -0.00259 -0.00204 -0.00467 1.88488 A50 1.92607 -0.00006 0.00026 -0.00034 -0.00007 1.92600 A51 1.94891 0.00020 0.00087 0.00184 0.00273 1.95164 A52 1.92004 0.00014 0.00126 0.00071 0.00199 1.92202 A53 1.92480 -0.00008 0.00037 -0.00062 -0.00023 1.92456 A54 1.85468 -0.00002 -0.00007 0.00050 0.00043 1.85511 A55 1.97124 0.00008 -0.00101 -0.00024 -0.00128 1.96995 A56 1.90781 0.00005 0.00075 0.00154 0.00230 1.91011 A57 1.90356 -0.00009 -0.00013 -0.00135 -0.00148 1.90208 A58 1.91161 -0.00007 0.00057 0.00032 0.00090 1.91252 A59 1.90829 0.00001 -0.00025 -0.00055 -0.00080 1.90749 A60 1.85788 0.00002 0.00013 0.00031 0.00044 1.85832 A61 1.96777 0.00007 0.00086 -0.00008 0.00075 1.96853 A62 1.91018 -0.00009 -0.00068 -0.00035 -0.00101 1.90917 A63 1.91089 0.00002 0.00009 0.00003 0.00013 1.91102 A64 1.90738 0.00007 -0.00048 0.00149 0.00102 1.90840 A65 1.91061 -0.00011 0.00021 -0.00183 -0.00161 1.90900 A66 1.85351 0.00004 -0.00006 0.00078 0.00072 1.85423 D1 -1.02854 0.00002 0.00448 0.00209 0.00660 -1.02194 D2 1.09820 0.00010 0.00383 0.00390 0.00773 1.10593 D3 3.12313 0.00012 0.00344 0.00486 0.00832 3.13145 D4 1.07833 0.00003 0.00581 0.00415 0.00997 1.08830 D5 -3.07812 0.00011 0.00515 0.00596 0.01110 -3.06701 D6 -1.05319 0.00013 0.00477 0.00692 0.01169 -1.04149 D7 3.11997 0.00003 0.00500 0.00408 0.00909 3.12906 D8 -1.03647 0.00011 0.00434 0.00588 0.01022 -1.02625 D9 0.98846 0.00013 0.00396 0.00685 0.01081 0.99927 D10 0.89262 -0.00004 -0.00694 -0.00547 -0.01242 0.88020 D11 -1.34170 0.00001 -0.01016 -0.00362 -0.01378 -1.35547 D12 2.58769 -0.00017 -0.00678 -0.00614 -0.01295 2.57474 D13 -1.21037 -0.00001 -0.00893 -0.00699 -0.01591 -1.22628 D14 2.83850 0.00004 -0.01215 -0.00513 -0.01727 2.82123 D15 0.48470 -0.00015 -0.00877 -0.00766 -0.01644 0.46826 D16 3.02197 -0.00004 -0.00789 -0.00722 -0.01511 3.00685 D17 0.78765 0.00000 -0.01111 -0.00537 -0.01647 0.77118 D18 -1.56615 -0.00018 -0.00773 -0.00790 -0.01564 -1.58179 D19 0.99591 0.00004 0.00322 0.00486 0.00808 1.00399 D20 3.12611 0.00011 0.00358 0.00709 0.01066 3.13677 D21 -1.12788 0.00009 0.00409 0.00748 0.01157 -1.11631 D22 -1.13272 0.00006 0.00393 0.00423 0.00817 -1.12455 D23 0.99748 0.00012 0.00429 0.00646 0.01075 1.00823 D24 3.02668 0.00010 0.00480 0.00685 0.01166 3.03833 D25 3.12739 0.00002 0.00408 0.00342 0.00750 3.13489 D26 -1.02560 0.00009 0.00444 0.00564 0.01008 -1.01552 D27 1.00360 0.00007 0.00495 0.00604 0.01099 1.01459 D28 -0.80123 0.00001 -0.00619 -0.00728 -0.01346 -0.81468 D29 1.30525 -0.00011 -0.00674 -0.00876 -0.01551 1.28974 D30 -2.93842 -0.00009 -0.00581 -0.00774 -0.01355 -2.95196 D31 -2.93352 0.00000 -0.00652 -0.00882 -0.01533 -2.94885 D32 -0.82704 -0.00012 -0.00708 -0.01030 -0.01738 -0.84442 D33 1.21248 -0.00010 -0.00614 -0.00928 -0.01542 1.19706 D34 1.32526 0.00000 -0.00715 -0.00950 -0.01665 1.30861 D35 -2.85144 -0.00011 -0.00771 -0.01098 -0.01870 -2.87015 D36 -0.81193 -0.00010 -0.00678 -0.00996 -0.01674 -0.82867 D37 0.77850 -0.00001 0.00476 0.00437 0.00912 0.78762 D38 -2.09933 0.00001 0.00884 0.00904 0.01788 -2.08145 D39 -1.32406 -0.00004 0.00503 0.00491 0.00995 -1.31411 D40 2.08130 -0.00002 0.00911 0.00959 0.01870 2.10000 D41 2.90106 -0.00011 0.00428 0.00303 0.00731 2.90836 D42 0.02323 -0.00009 0.00836 0.00771 0.01606 0.03929 D43 -0.85621 -0.00005 0.00166 0.00189 0.00357 -0.85264 D44 1.34200 -0.00004 0.00269 0.00116 0.00388 1.34588 D45 -2.97926 0.00007 0.00214 0.00281 0.00497 -2.97429 D46 2.12399 -0.00010 -0.00138 -0.00123 -0.00262 2.12137 D47 -1.96098 -0.00009 -0.00034 -0.00196 -0.00231 -1.96329 D48 0.00094 0.00003 -0.00090 -0.00031 -0.00121 -0.00028 D49 2.91845 -0.00003 -0.00231 -0.00351 -0.00581 2.91264 D50 0.00513 -0.00002 -0.00421 -0.00162 -0.00581 -0.00068 D51 -0.00096 -0.00003 0.00092 0.00032 0.00124 0.00028 D52 -2.91428 -0.00001 -0.00098 0.00220 0.00124 -2.91304 D53 -0.00325 0.00007 0.00094 0.00170 0.00264 -0.00061 D54 -1.93010 0.00006 -0.00082 0.00053 -0.00026 -1.93035 D55 2.34321 0.00018 -0.00128 0.00301 0.00174 2.34496 D56 1.92603 -0.00001 0.00254 0.00143 0.00395 1.92998 D57 -0.00082 -0.00002 0.00078 0.00027 0.00106 0.00024 D58 -2.01069 0.00010 0.00032 0.00274 0.00306 -2.00764 D59 -2.34975 -0.00008 0.00483 -0.00030 0.00453 -2.34523 D60 2.00659 -0.00009 0.00307 -0.00146 0.00163 2.00822 D61 -0.00329 0.00003 0.00261 0.00101 0.00363 0.00034 D62 -2.58128 0.00005 0.00531 0.00351 0.00883 -2.57246 D63 -0.88911 0.00002 0.00594 0.00435 0.01030 -0.87881 D64 1.34708 -0.00004 0.00769 0.00214 0.00983 1.35691 D65 -0.47710 0.00005 0.00706 0.00462 0.01169 -0.46541 D66 1.21507 0.00002 0.00769 0.00547 0.01316 1.22823 D67 -2.83192 -0.00004 0.00945 0.00325 0.01269 -2.81923 D68 1.57312 0.00010 0.00642 0.00507 0.01150 1.58462 D69 -3.01789 0.00006 0.00705 0.00592 0.01297 -3.00492 D70 -0.78170 0.00001 0.00880 0.00370 0.01250 -0.76920 D71 1.02810 -0.00003 -0.00412 -0.00230 -0.00643 1.02167 D72 -1.09868 -0.00010 -0.00360 -0.00391 -0.00752 -1.10620 D73 -3.12367 -0.00010 -0.00320 -0.00467 -0.00788 -3.13155 D74 -1.07987 -0.00004 -0.00524 -0.00395 -0.00919 -1.08906 D75 3.07653 -0.00011 -0.00473 -0.00556 -0.01028 3.06626 D76 1.05155 -0.00012 -0.00432 -0.00632 -0.01064 1.04091 D77 -3.12169 -0.00001 -0.00460 -0.00366 -0.00827 -3.12996 D78 1.03471 -0.00008 -0.00408 -0.00527 -0.00935 1.02535 D79 -0.99028 -0.00009 -0.00368 -0.00603 -0.00972 -1.00000 D80 0.00094 0.00003 -0.00090 -0.00031 -0.00121 -0.00028 D81 2.97585 0.00002 0.00000 -0.00164 -0.00162 2.97423 D82 -2.11960 0.00007 -0.00183 -0.00026 -0.00210 -2.12171 D83 0.85532 0.00007 -0.00093 -0.00158 -0.00251 0.85280 D84 1.96511 0.00003 -0.00268 0.00030 -0.00239 1.96272 D85 -1.34316 0.00002 -0.00178 -0.00103 -0.00280 -1.34595 D86 2.08789 -0.00001 -0.00220 -0.00532 -0.00752 2.08038 D87 -2.09306 0.00002 -0.00211 -0.00592 -0.00804 -2.10110 D88 -0.03430 0.00008 -0.00148 -0.00434 -0.00582 -0.04012 D89 -0.78240 0.00000 -0.00427 -0.00309 -0.00735 -0.78976 D90 1.31983 0.00003 -0.00418 -0.00369 -0.00787 1.31196 D91 -2.90459 0.00009 -0.00355 -0.00211 -0.00566 -2.91025 D92 0.80625 0.00000 0.00533 0.00556 0.01088 0.81713 D93 2.93911 0.00000 0.00592 0.00691 0.01282 2.95193 D94 -1.31930 0.00000 0.00642 0.00738 0.01379 -1.30551 D95 -1.29973 0.00009 0.00586 0.00680 0.01266 -1.28707 D96 0.83312 0.00009 0.00645 0.00815 0.01460 0.84772 D97 2.85789 0.00009 0.00694 0.00863 0.01558 2.87347 D98 2.94323 0.00008 0.00496 0.00613 0.01109 2.95432 D99 -1.20710 0.00009 0.00555 0.00748 0.01303 -1.19407 D100 0.81767 0.00009 0.00605 0.00795 0.01400 0.83167 D101 -0.99962 -0.00001 -0.00274 -0.00335 -0.00609 -1.00572 D102 1.12874 -0.00003 -0.00337 -0.00278 -0.00616 1.12259 D103 -3.13120 0.00000 -0.00360 -0.00203 -0.00563 -3.13682 D104 -3.13034 -0.00008 -0.00343 -0.00539 -0.00882 -3.13916 D105 -1.00198 -0.00010 -0.00406 -0.00482 -0.00888 -1.01086 D106 1.02127 -0.00007 -0.00429 -0.00406 -0.00835 1.01292 D107 1.12327 -0.00007 -0.00377 -0.00563 -0.00940 1.11386 D108 -3.03155 -0.00008 -0.00440 -0.00506 -0.00947 -3.04102 D109 -1.00831 -0.00006 -0.00463 -0.00431 -0.00894 -1.01725 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.059621 0.001800 NO RMS Displacement 0.013033 0.001200 NO Predicted change in Energy=-3.125922D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.110656 -0.453577 -0.918662 2 6 0 -1.736806 -0.113438 -1.529134 3 6 0 -1.350124 1.365672 -1.341557 4 6 0 -1.327082 1.797925 0.143082 5 6 0 -2.556676 1.302491 0.781584 6 6 0 -3.084843 -0.126455 0.569369 7 1 0 -0.357986 1.548741 -1.792884 8 1 0 -0.961070 -0.756126 -1.069952 9 1 0 -1.741896 -0.357170 -2.607201 10 1 0 -3.904533 0.130303 -1.426478 11 1 0 -3.354706 -1.516696 -1.085633 12 1 0 -0.433585 1.377431 0.648692 13 1 0 -1.238520 2.898595 0.220482 14 1 0 -2.550442 -0.906070 1.136261 15 1 0 -2.067488 2.003664 -1.891244 16 6 0 -5.702784 0.542329 0.575962 17 6 0 -4.382479 0.371705 1.317702 18 6 0 -3.660831 1.726567 1.417976 19 6 0 -4.332411 2.953127 1.876008 20 6 0 -5.704106 3.040000 1.167083 21 6 0 -6.483628 1.712119 1.206772 22 1 0 -4.532871 -0.144504 2.279471 23 1 0 -5.516590 0.747560 -0.497345 24 1 0 -6.299885 -0.384969 0.614097 25 1 0 -4.472274 2.928545 2.976195 26 1 0 -3.730983 3.856849 1.659593 27 1 0 -6.309174 3.838729 1.633265 28 1 0 -5.546499 3.339990 0.113861 29 1 0 -6.732377 1.464171 2.256687 30 1 0 -7.448222 1.837305 0.681875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541374 0.000000 3 C 2.566706 1.540284 0.000000 4 C 3.062303 2.572448 1.546456 0.000000 5 C 2.506293 2.831335 2.442844 1.471408 0.000000 6 C 1.523782 2.494211 2.981162 2.640962 1.538142 7 H 3.514361 2.175672 1.105237 2.179267 3.394520 8 H 2.176039 1.107096 2.174203 2.851069 3.195630 9 H 2.175766 1.105287 2.173367 3.518602 3.860337 10 H 1.108617 2.183801 2.838724 3.447860 2.840120 11 H 1.103478 2.187105 3.520212 4.075257 3.474359 12 H 3.602208 2.943467 2.191180 1.109411 2.128566 13 H 4.004947 3.518776 2.191409 1.106936 2.144742 14 H 2.177452 2.897343 3.569475 3.129633 2.236867 15 H 2.841152 2.173153 1.106256 2.174629 2.806235 16 C 3.153547 4.537669 4.827051 4.572819 3.243165 17 C 2.701842 3.916558 4.153890 3.570614 2.118335 18 C 3.242776 3.971517 3.617269 2.660232 1.343128 19 C 4.572581 5.266495 4.665487 3.656436 2.659999 20 C 4.825080 5.740490 5.296584 4.663654 3.615779 21 C 4.537031 5.774960 5.741679 5.265812 3.971087 22 H 3.513727 4.724872 5.051965 4.314426 2.871029 23 H 2.721903 4.011567 4.295834 4.366393 3.271803 24 H 3.539101 5.048649 5.602629 5.451206 4.109402 25 H 5.335041 6.085592 5.552780 4.381445 3.336148 26 H 5.060828 5.468812 4.569612 3.509660 2.945274 27 H 5.930154 6.821065 6.289495 5.586301 4.608589 28 H 4.624995 5.398088 4.860631 4.492471 3.679170 29 H 5.184348 6.463514 6.475006 5.813427 4.431540 30 H 5.159878 6.427615 6.442322 6.144933 4.921706 6 7 8 9 10 6 C 0.000000 7 H 3.977722 0.000000 8 H 2.755770 2.489730 0.000000 9 H 3.456491 2.492151 1.769743 0.000000 10 H 2.172838 3.837215 3.094647 2.511719 0.000000 11 H 2.178217 4.344818 2.511614 2.502164 1.769489 12 H 3.049120 2.448746 2.789990 3.914250 4.231919 13 H 3.561117 2.578971 3.885767 4.341565 4.181333 14 H 1.102157 4.406002 2.723226 3.868920 3.078191 15 H 3.409843 1.771731 3.084659 2.488401 2.664624 16 C 2.702024 5.932214 5.184484 5.160451 2.722727 17 C 1.578615 5.220891 4.321913 4.786313 2.795931 18 C 2.117919 4.609776 4.431958 4.922023 3.270836 19 C 3.570371 5.588302 5.814049 6.145567 4.365527 20 C 4.152618 6.290172 6.473893 6.440892 4.293176 21 C 3.916424 6.822619 6.463308 6.427470 4.010971 22 H 2.240884 6.072958 4.934620 5.631548 3.768871 23 H 2.795563 5.378802 4.831326 4.463208 1.960363 24 H 3.225729 6.696190 5.610411 5.581468 3.188599 25 H 4.129261 6.447894 6.502050 7.030305 5.247478 26 H 4.180047 5.350147 6.033438 6.318224 4.841601 27 H 5.220236 7.238728 7.551310 7.513131 5.375569 28 H 4.275918 5.810759 6.261448 5.962228 3.920560 29 H 4.322226 7.552420 7.021697 7.202748 4.831316 30 H 4.786240 7.515262 7.202633 6.942326 4.462818 11 12 13 14 15 11 H 0.000000 12 H 4.462825 0.000000 13 H 5.067443 1.773478 0.000000 14 H 2.440598 3.151695 4.127379 0.000000 15 H 3.833911 3.084329 2.438745 4.226769 0.000000 16 C 3.537507 5.335461 5.060436 3.514122 4.630116 17 C 3.224654 4.129507 4.180137 2.240980 4.280164 18 C 4.108591 3.335988 2.945375 2.871080 3.683267 19 C 5.450371 4.380635 3.509402 4.314630 4.497059 20 C 5.599811 5.550789 4.567002 5.051536 4.863367 21 C 5.046833 6.084940 5.467326 4.725446 5.402314 22 H 3.820328 4.666891 4.934839 2.411833 5.299773 23 H 3.185385 5.248531 4.841912 3.768447 3.926455 24 H 3.583848 6.125416 6.046002 3.821325 5.467676 25 H 6.124343 4.912661 4.248766 4.667233 5.507300 26 H 6.045894 4.247619 3.033424 4.934870 4.337044 27 H 6.693419 6.445922 5.347087 6.073565 5.812187 28 H 5.461698 5.502688 4.331845 5.296289 4.231988 29 H 5.609397 6.501381 6.032095 4.935785 6.265586 30 H 5.579452 7.029774 6.316615 5.632124 5.966650 16 17 18 19 20 16 C 0.000000 17 C 1.523973 0.000000 18 C 2.506187 1.538337 0.000000 19 C 3.062676 2.641581 1.471483 0.000000 20 C 2.566668 2.981472 2.441931 1.546503 0.000000 21 C 1.541443 2.494763 2.830724 2.572103 1.540291 22 H 2.177701 1.101858 2.236857 3.130220 3.570751 23 H 1.108502 2.172986 2.840906 3.449581 2.839148 24 H 1.103570 2.178086 3.474105 4.075078 3.520108 25 H 3.601291 3.048949 2.128671 1.109314 2.191511 26 H 4.006032 3.561961 2.145088 1.106917 2.191580 27 H 3.514519 3.978942 3.394303 2.179635 1.105170 28 H 2.839871 3.408062 2.803497 2.174589 1.106395 29 H 2.175934 2.756301 3.194790 2.849867 2.174354 30 H 2.175944 3.457027 3.859849 3.518422 2.173440 21 22 23 24 25 21 C 0.000000 22 H 2.898825 0.000000 23 H 2.183931 3.078017 0.000000 24 H 2.186963 2.440007 1.769598 0.000000 25 H 2.942124 3.151622 4.232348 4.460835 0.000000 26 H 3.518802 4.127723 4.184310 5.068071 1.773331 27 H 2.175959 4.408965 3.837058 4.344930 2.450734 28 H 2.173161 4.225992 2.663674 3.833164 3.084835 29 H 1.107102 2.725102 3.094570 2.510871 2.787499 30 H 1.105274 3.870291 2.511834 2.502354 3.912925 26 27 28 29 30 26 H 0.000000 27 H 2.578389 0.000000 28 H 2.439781 1.771723 0.000000 29 H 3.884558 2.491241 3.084916 0.000000 30 H 4.341930 2.491640 2.489428 1.769660 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.576382 -1.470273 -0.205525 2 6 0 2.887445 -0.694425 -0.440059 3 6 0 2.649062 0.778923 -0.820709 4 6 0 1.828013 1.549033 0.239637 5 6 0 0.671316 0.719278 0.611928 6 6 0 0.789221 -0.786006 0.905362 7 1 0 3.620588 1.283997 -0.970997 8 1 0 3.510616 -0.740639 0.473825 9 1 0 3.471053 -1.189332 -1.237636 10 1 0 0.979924 -1.494968 -1.139688 11 1 0 1.790801 -2.521717 0.051679 12 1 0 2.455778 1.757442 1.130294 13 1 0 1.516355 2.533942 -0.158021 14 1 0 1.206249 -1.033033 1.895218 15 1 0 2.118237 0.824793 -1.790205 16 6 0 -1.577165 -1.470549 -0.204839 17 6 0 -0.789394 -0.786446 0.905977 18 6 0 -0.671811 0.718967 0.612063 19 6 0 -1.828423 1.549180 0.240232 20 6 0 -2.647522 0.779223 -0.821801 21 6 0 -2.887515 -0.693715 -0.440548 22 1 0 -1.205584 -1.033283 1.895900 23 1 0 -0.980438 -1.497002 -1.138646 24 1 0 -1.793046 -2.521471 0.053668 25 1 0 -2.456882 1.756214 1.130600 26 1 0 -1.517069 2.534734 -0.156007 27 1 0 -3.618138 1.284888 -0.975448 28 1 0 -2.113751 0.823910 -1.789893 29 1 0 -3.511081 -0.739088 0.473116 30 1 0 -3.471273 -1.188517 -1.238061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7647418 0.6989918 0.5897514 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.1733587517 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\product_initial_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000877 -0.000115 0.000071 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.557948698264E-02 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 1.0001 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 -0.000263205 0.000257975 0.000018220 2 6 0.000261439 0.000077109 0.000034565 3 6 0.000396855 -0.000380164 0.000062556 4 6 0.000255788 0.000213238 0.000047073 5 6 0.000002265 0.000170598 0.000086560 6 6 -0.000525851 -0.000468993 0.000045977 7 1 -0.000143176 0.000091363 -0.000042125 8 1 -0.000102404 -0.000074361 -0.000042834 9 1 0.000023401 -0.000015401 -0.000162577 10 1 0.000067473 -0.000067219 -0.000019769 11 1 0.000011783 -0.000146720 0.000051490 12 1 -0.000078675 -0.000016304 0.000037193 13 1 0.000085747 -0.000060448 -0.000026308 14 1 0.000064754 0.000172541 0.000109568 15 1 -0.000279512 0.000227691 -0.000119613 16 6 0.000248603 -0.000039599 -0.000157944 17 6 0.000002667 -0.000330103 -0.000431697 18 6 0.000272321 0.000169383 0.000140509 19 6 -0.000003596 0.000213962 0.000064525 20 6 -0.000271353 -0.000107941 0.000413213 21 6 0.000010618 0.000172960 0.000206755 22 1 0.000114339 0.000083670 0.000148444 23 1 -0.000067208 0.000004431 0.000037216 24 1 -0.000030029 -0.000101181 0.000047639 25 1 0.000019419 -0.000062748 -0.000013534 26 1 -0.000077003 -0.000017902 0.000054282 27 1 0.000066163 -0.000005480 -0.000128380 28 1 0.000102932 0.000074169 -0.000301654 29 1 -0.000033759 -0.000076841 -0.000076983 30 1 -0.000130798 0.000042317 -0.000082365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525851 RMS 0.000170356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372000 RMS 0.000076717 Search for a local minimum. Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -3.75D-05 DEPred=-3.13D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 4.0363D+00 3.3041D-01 Trust test= 1.20D+00 RLast= 1.10D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00297 0.00751 0.00811 0.00840 0.00954 Eigenvalues --- 0.01025 0.01433 0.01705 0.02410 0.02663 Eigenvalues --- 0.02739 0.03140 0.03325 0.04124 0.04277 Eigenvalues --- 0.04473 0.04495 0.04537 0.04789 0.04975 Eigenvalues --- 0.05004 0.05246 0.05490 0.05808 0.05866 Eigenvalues --- 0.06126 0.06134 0.06556 0.07016 0.07847 Eigenvalues --- 0.07922 0.07969 0.07976 0.08405 0.08454 Eigenvalues --- 0.08470 0.08478 0.08482 0.08547 0.08706 Eigenvalues --- 0.08885 0.09459 0.10706 0.11579 0.12253 Eigenvalues --- 0.12259 0.12703 0.15396 0.15470 0.17587 Eigenvalues --- 0.19360 0.21017 0.26057 0.28325 0.29062 Eigenvalues --- 0.29427 0.29576 0.29854 0.30192 0.30607 Eigenvalues --- 0.30828 0.30890 0.31125 0.31319 0.31384 Eigenvalues --- 0.31385 0.31385 0.31386 0.31387 0.31392 Eigenvalues --- 0.31413 0.31458 0.31464 0.31465 0.31470 Eigenvalues --- 0.31471 0.31501 0.31564 0.32262 0.32931 Eigenvalues --- 0.33129 0.37505 0.39830 0.64704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.86851377D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26041 -0.19551 -0.15141 0.08652 Iteration 1 RMS(Cart)= 0.00356640 RMS(Int)= 0.00002100 Iteration 2 RMS(Cart)= 0.00000921 RMS(Int)= 0.00001959 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91278 0.00020 0.00028 0.00057 0.00087 2.91365 R2 2.87953 0.00004 -0.00009 0.00025 0.00017 2.87970 R3 2.09498 -0.00007 -0.00034 -0.00004 -0.00038 2.09460 R4 2.08527 0.00013 -0.00008 0.00060 0.00053 2.08580 R5 2.91071 0.00004 -0.00023 0.00005 -0.00017 2.91055 R6 2.09211 -0.00005 -0.00003 -0.00016 -0.00019 2.09192 R7 2.08869 0.00016 0.00023 0.00035 0.00058 2.08927 R8 2.92238 0.00018 0.00021 0.00011 0.00032 2.92270 R9 2.08860 -0.00010 -0.00018 -0.00033 -0.00051 2.08808 R10 2.09052 0.00037 0.00079 0.00069 0.00148 2.09200 R11 2.78056 0.00026 0.00011 0.00057 0.00065 2.78121 R12 2.09648 -0.00004 -0.00031 -0.00001 -0.00031 2.09617 R13 2.09181 -0.00006 -0.00022 -0.00018 -0.00040 2.09141 R14 2.90667 0.00032 0.00019 0.00068 0.00084 2.90751 R15 2.53814 0.00010 -0.00031 0.00015 -0.00018 2.53796 R16 2.08277 -0.00003 0.00040 -0.00020 0.00021 2.08298 R17 2.98315 -0.00032 0.00025 -0.00091 -0.00063 2.98252 R18 2.87989 -0.00002 -0.00024 -0.00006 -0.00029 2.87960 R19 2.91291 0.00017 0.00033 0.00042 0.00075 2.91365 R20 2.09477 -0.00005 -0.00036 0.00008 -0.00028 2.09449 R21 2.08544 0.00010 0.00006 0.00039 0.00045 2.08589 R22 2.90703 0.00030 -0.00018 0.00069 0.00052 2.90756 R23 2.08221 0.00007 0.00071 -0.00003 0.00068 2.08289 R24 2.78070 0.00021 0.00004 0.00046 0.00050 2.78120 R25 2.92247 0.00013 0.00026 0.00006 0.00031 2.92278 R26 2.09630 -0.00001 -0.00041 0.00018 -0.00023 2.09607 R27 2.09177 -0.00007 -0.00028 -0.00014 -0.00042 2.09135 R28 2.91073 -0.00002 -0.00019 -0.00003 -0.00022 2.91051 R29 2.08847 -0.00009 -0.00029 -0.00023 -0.00052 2.08795 R30 2.09078 0.00032 0.00079 0.00054 0.00133 2.09211 R31 2.09212 -0.00005 0.00000 -0.00019 -0.00019 2.09193 R32 2.08866 0.00016 0.00023 0.00034 0.00057 2.08923 A1 1.90106 0.00005 0.00007 0.00082 0.00092 1.90198 A2 1.91838 -0.00001 0.00003 -0.00016 -0.00014 1.91824 A3 1.92815 -0.00003 -0.00028 -0.00026 -0.00054 1.92761 A4 1.92451 0.00000 0.00088 -0.00013 0.00075 1.92526 A5 1.93728 -0.00003 -0.00071 -0.00039 -0.00111 1.93617 A6 1.85430 0.00002 0.00001 0.00008 0.00010 1.85440 A7 1.96865 0.00001 -0.00006 -0.00016 -0.00020 1.96844 A8 1.90940 -0.00006 -0.00064 -0.00002 -0.00067 1.90873 A9 1.91085 0.00001 0.00015 -0.00003 0.00012 1.91097 A10 1.90821 0.00005 0.00131 0.00007 0.00138 1.90959 A11 1.90890 0.00000 -0.00080 0.00030 -0.00051 1.90839 A12 1.85434 -0.00001 0.00005 -0.00017 -0.00012 1.85422 A13 1.97041 0.00007 0.00051 -0.00034 0.00020 1.97061 A14 1.91207 -0.00001 0.00068 0.00058 0.00127 1.91334 A15 1.90763 0.00002 -0.00078 0.00013 -0.00068 1.90696 A16 1.90960 0.00001 0.00121 0.00002 0.00123 1.91082 A17 1.90233 -0.00007 -0.00141 -0.00020 -0.00163 1.90070 A18 1.85842 -0.00001 -0.00028 -0.00018 -0.00045 1.85797 A19 1.88602 -0.00006 -0.00186 -0.00023 -0.00212 1.88390 A20 1.92153 0.00007 0.00176 -0.00060 0.00118 1.92271 A21 1.92437 -0.00002 -0.00068 0.00063 -0.00005 1.92432 A22 1.92584 -0.00002 -0.00071 0.00010 -0.00060 1.92524 A23 1.95122 0.00005 0.00147 0.00008 0.00157 1.95279 A24 1.85519 -0.00002 0.00011 0.00001 0.00011 1.85530 A25 2.14109 -0.00002 -0.00011 -0.00065 -0.00068 2.14041 A26 2.47555 0.00010 0.00012 0.00074 0.00091 2.47645 A27 1.64728 -0.00008 0.00017 -0.00017 0.00004 1.64732 A28 1.91770 -0.00003 0.00028 0.00069 0.00098 1.91867 A29 1.93761 0.00012 0.00005 0.00037 0.00045 1.93806 A30 2.11384 -0.00005 -0.00010 0.00047 0.00043 2.11427 A31 2.00389 -0.00010 -0.00156 -0.00067 -0.00224 2.00165 A32 1.49442 0.00007 -0.00029 0.00018 -0.00013 1.49429 A33 1.95839 -0.00005 0.00119 -0.00110 0.00007 1.95846 A34 1.90144 0.00004 -0.00009 0.00060 0.00054 1.90198 A35 1.92460 0.00000 0.00073 -0.00003 0.00070 1.92530 A36 1.93677 -0.00001 -0.00022 -0.00040 -0.00063 1.93613 A37 1.91859 0.00000 -0.00001 -0.00015 -0.00017 1.91842 A38 1.92778 -0.00004 -0.00035 -0.00010 -0.00046 1.92732 A39 1.85450 0.00001 -0.00005 0.00006 0.00001 1.85451 A40 2.11386 -0.00004 0.00009 0.00047 0.00057 2.11443 A41 1.49394 0.00009 0.00009 0.00022 0.00032 1.49426 A42 1.95857 -0.00005 0.00056 -0.00096 -0.00041 1.95817 A43 1.91722 0.00000 0.00049 0.00097 0.00147 1.91869 A44 1.93803 0.00009 0.00021 0.00015 0.00039 1.93842 A45 2.00396 -0.00009 -0.00178 -0.00087 -0.00266 2.00130 A46 1.64755 -0.00008 0.00002 -0.00023 -0.00023 1.64732 A47 2.47488 0.00015 0.00053 0.00112 0.00166 2.47654 A48 2.14162 -0.00007 -0.00018 -0.00105 -0.00120 2.14043 A49 1.88488 -0.00002 -0.00150 0.00010 -0.00139 1.88349 A50 1.92600 -0.00002 -0.00072 0.00004 -0.00068 1.92532 A51 1.95164 0.00003 0.00134 -0.00005 0.00128 1.95293 A52 1.92202 0.00004 0.00137 -0.00058 0.00078 1.92280 A53 1.92456 -0.00003 -0.00053 0.00041 -0.00013 1.92443 A54 1.85511 0.00000 0.00011 0.00007 0.00018 1.85529 A55 1.96995 0.00004 0.00050 -0.00010 0.00042 1.97038 A56 1.91011 0.00001 0.00111 -0.00017 0.00094 1.91105 A57 1.90208 -0.00007 -0.00132 -0.00014 -0.00147 1.90061 A58 1.91252 -0.00001 0.00053 0.00045 0.00099 1.91350 A59 1.90749 0.00003 -0.00063 0.00009 -0.00055 1.90695 A60 1.85832 -0.00001 -0.00026 -0.00014 -0.00040 1.85792 A61 1.96853 0.00003 0.00008 -0.00017 -0.00007 1.96846 A62 1.90917 -0.00006 -0.00052 -0.00001 -0.00053 1.90863 A63 1.91102 0.00000 0.00005 -0.00007 -0.00003 1.91099 A64 1.90840 0.00003 0.00113 0.00006 0.00119 1.90959 A65 1.90900 0.00000 -0.00079 0.00028 -0.00052 1.90848 A66 1.85423 0.00000 0.00005 -0.00009 -0.00003 1.85419 D1 -1.02194 0.00002 0.00185 0.00163 0.00346 -1.01848 D2 1.10593 0.00005 0.00302 0.00159 0.00461 1.11054 D3 3.13145 0.00001 0.00281 0.00136 0.00416 3.13561 D4 1.08830 0.00005 0.00300 0.00189 0.00488 1.09318 D5 -3.06701 0.00007 0.00418 0.00185 0.00603 -3.06098 D6 -1.04149 0.00003 0.00396 0.00162 0.00558 -1.03591 D7 3.12906 0.00004 0.00287 0.00173 0.00459 3.13365 D8 -1.02625 0.00007 0.00404 0.00170 0.00574 -1.02051 D9 0.99927 0.00003 0.00382 0.00147 0.00529 1.00456 D10 0.88020 0.00000 -0.00130 -0.00227 -0.00357 0.87663 D11 -1.35547 0.00006 0.00048 -0.00220 -0.00172 -1.35719 D12 2.57474 0.00004 -0.00152 -0.00139 -0.00290 2.57184 D13 -1.22628 -0.00002 -0.00192 -0.00251 -0.00444 -1.23072 D14 2.82123 0.00004 -0.00014 -0.00244 -0.00259 2.81864 D15 0.46826 0.00003 -0.00215 -0.00163 -0.00377 0.46449 D16 3.00685 -0.00003 -0.00205 -0.00230 -0.00435 3.00250 D17 0.77118 0.00003 -0.00027 -0.00222 -0.00250 0.76868 D18 -1.58179 0.00002 -0.00228 -0.00142 -0.00368 -1.58547 D19 1.00399 -0.00003 0.00090 0.00105 0.00195 1.00594 D20 3.13677 0.00002 0.00332 0.00125 0.00458 3.14135 D21 -1.11631 0.00001 0.00293 0.00144 0.00437 -1.11194 D22 -1.12455 0.00000 0.00083 0.00113 0.00196 -1.12259 D23 1.00823 0.00005 0.00325 0.00134 0.00459 1.01281 D24 3.03833 0.00004 0.00285 0.00153 0.00438 3.04271 D25 3.13489 -0.00001 0.00048 0.00112 0.00161 3.13649 D26 -1.01552 0.00004 0.00291 0.00133 0.00424 -1.01128 D27 1.01459 0.00003 0.00251 0.00152 0.00403 1.01862 D28 -0.81468 -0.00002 -0.00273 -0.00284 -0.00555 -0.82024 D29 1.28974 -0.00004 -0.00368 -0.00321 -0.00690 1.28284 D30 -2.95196 -0.00003 -0.00291 -0.00319 -0.00609 -2.95806 D31 -2.94885 -0.00006 -0.00485 -0.00336 -0.00820 -2.95705 D32 -0.84442 -0.00008 -0.00581 -0.00374 -0.00955 -0.85397 D33 1.19706 -0.00007 -0.00504 -0.00371 -0.00874 1.18831 D34 1.30861 0.00000 -0.00440 -0.00305 -0.00743 1.30118 D35 -2.87015 -0.00002 -0.00536 -0.00342 -0.00878 -2.87892 D36 -0.82867 -0.00002 -0.00459 -0.00339 -0.00797 -0.83664 D37 0.78762 0.00002 0.00297 0.00152 0.00450 0.79212 D38 -2.08145 0.00003 0.00050 0.00217 0.00271 -2.07874 D39 -1.31411 -0.00001 0.00241 0.00234 0.00474 -1.30937 D40 2.10000 0.00000 -0.00006 0.00298 0.00295 2.10295 D41 2.90836 -0.00001 0.00180 0.00221 0.00400 2.91237 D42 0.03929 0.00000 -0.00066 0.00286 0.00221 0.04150 D43 -0.85264 -0.00004 -0.00156 0.00111 -0.00050 -0.85314 D44 1.34588 0.00002 -0.00240 0.00166 -0.00083 1.34505 D45 -2.97429 -0.00001 -0.00138 0.00045 -0.00105 -2.97534 D46 2.12137 -0.00003 -0.00017 0.00088 0.00077 2.12215 D47 -1.96329 0.00003 -0.00101 0.00143 0.00045 -1.96284 D48 -0.00028 0.00001 0.00000 0.00022 0.00023 -0.00005 D49 2.91264 -0.00002 0.00211 -0.00086 0.00116 2.91381 D50 -0.00068 0.00002 -0.00012 0.00029 0.00011 -0.00056 D51 0.00028 -0.00001 0.00000 -0.00022 -0.00023 0.00005 D52 -2.91304 0.00003 -0.00222 0.00092 -0.00128 -2.91432 D53 -0.00061 0.00004 0.00051 0.00017 0.00068 0.00007 D54 -1.93035 -0.00001 -0.00013 -0.00118 -0.00133 -1.93168 D55 2.34496 0.00007 0.00170 -0.00023 0.00147 2.34642 D56 1.92998 0.00004 0.00064 0.00116 0.00181 1.93179 D57 0.00024 -0.00001 0.00000 -0.00019 -0.00020 0.00004 D58 -2.00764 0.00007 0.00184 0.00076 0.00260 -2.00504 D59 -2.34523 -0.00004 -0.00106 0.00038 -0.00067 -2.34589 D60 2.00822 -0.00008 -0.00170 -0.00097 -0.00268 2.00554 D61 0.00034 -0.00001 0.00014 -0.00001 0.00012 0.00046 D62 -2.57246 -0.00009 0.00051 0.00050 0.00100 -2.57146 D63 -0.87881 -0.00001 0.00099 0.00161 0.00260 -0.87621 D64 1.35691 -0.00006 -0.00081 0.00134 0.00054 1.35745 D65 -0.46541 -0.00007 0.00089 0.00067 0.00156 -0.46386 D66 1.22823 0.00002 0.00136 0.00179 0.00316 1.23139 D67 -2.81923 -0.00004 -0.00043 0.00152 0.00110 -2.81814 D68 1.58462 -0.00006 0.00115 0.00048 0.00162 1.58623 D69 -3.00492 0.00003 0.00162 0.00160 0.00322 -3.00170 D70 -0.76920 -0.00003 -0.00017 0.00132 0.00116 -0.76804 D71 1.02167 -0.00002 -0.00181 -0.00151 -0.00331 1.01836 D72 -1.10620 -0.00004 -0.00294 -0.00146 -0.00440 -1.11061 D73 -3.13155 -0.00001 -0.00273 -0.00132 -0.00404 -3.13559 D74 -1.08906 -0.00005 -0.00265 -0.00176 -0.00440 -1.09346 D75 3.06626 -0.00007 -0.00378 -0.00171 -0.00549 3.06077 D76 1.04091 -0.00003 -0.00357 -0.00156 -0.00513 1.03578 D77 -3.12996 -0.00004 -0.00237 -0.00168 -0.00404 -3.13400 D78 1.02535 -0.00006 -0.00350 -0.00163 -0.00513 1.02022 D79 -1.00000 -0.00002 -0.00329 -0.00148 -0.00477 -1.00477 D80 -0.00028 0.00001 0.00000 0.00022 0.00023 -0.00005 D81 2.97423 0.00002 0.00171 -0.00026 0.00147 2.97570 D82 -2.12171 0.00002 -0.00019 -0.00050 -0.00069 -2.12240 D83 0.85280 0.00003 0.00151 -0.00097 0.00055 0.85335 D84 1.96272 -0.00002 0.00046 -0.00083 -0.00036 1.96237 D85 -1.34595 -0.00001 0.00217 -0.00131 0.00088 -1.34507 D86 2.08038 -0.00004 0.00031 -0.00204 -0.00175 2.07862 D87 -2.10110 -0.00002 0.00062 -0.00267 -0.00206 -2.10316 D88 -0.04012 -0.00002 0.00113 -0.00259 -0.00147 -0.04158 D89 -0.78976 -0.00001 -0.00237 -0.00086 -0.00322 -0.79297 D90 1.31196 0.00001 -0.00206 -0.00148 -0.00352 1.30843 D91 -2.91025 0.00002 -0.00155 -0.00140 -0.00293 -2.91318 D92 0.81713 0.00002 0.00194 0.00213 0.00407 0.82121 D93 2.95193 0.00005 0.00379 0.00252 0.00631 2.95824 D94 -1.30551 0.00001 0.00336 0.00218 0.00553 -1.29998 D95 -1.28707 0.00003 0.00292 0.00237 0.00529 -1.28178 D96 0.84772 0.00006 0.00477 0.00276 0.00753 0.85525 D97 2.87347 0.00002 0.00434 0.00241 0.00675 2.88022 D98 2.95432 0.00003 0.00229 0.00239 0.00468 2.95900 D99 -1.19407 0.00006 0.00415 0.00277 0.00692 -1.18715 D100 0.83167 0.00001 0.00371 0.00243 0.00614 0.83781 D101 -1.00572 0.00004 -0.00035 -0.00053 -0.00088 -1.00660 D102 1.12259 0.00001 -0.00015 -0.00061 -0.00076 1.12183 D103 -3.13682 0.00002 0.00009 -0.00052 -0.00043 -3.13725 D104 -3.13916 0.00000 -0.00253 -0.00057 -0.00310 3.14093 D105 -1.01086 -0.00003 -0.00233 -0.00065 -0.00298 -1.01383 D106 1.01292 -0.00002 -0.00208 -0.00056 -0.00264 1.01028 D107 1.11386 0.00000 -0.00216 -0.00070 -0.00286 1.11100 D108 -3.04102 -0.00003 -0.00196 -0.00078 -0.00274 -3.04376 D109 -1.01725 -0.00002 -0.00171 -0.00070 -0.00240 -1.01965 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.015290 0.001800 NO RMS Displacement 0.003568 0.001200 NO Predicted change in Energy=-6.214005D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.109973 -0.455181 -0.917938 2 6 0 -1.737333 -0.111994 -1.530585 3 6 0 -1.352691 1.367320 -1.341169 4 6 0 -1.324881 1.796669 0.144405 5 6 0 -2.556004 1.302954 0.782088 6 6 0 -3.084777 -0.126236 0.569792 7 1 0 -0.364089 1.555126 -1.797618 8 1 0 -0.960597 -0.755417 -1.074373 9 1 0 -1.744189 -0.353327 -2.609495 10 1 0 -3.905945 0.124613 -1.426717 11 1 0 -3.350256 -1.519834 -1.082422 12 1 0 -0.432993 1.371558 0.648630 13 1 0 -1.231743 2.896616 0.223661 14 1 0 -2.549472 -0.904309 1.138161 15 1 0 -2.075580 2.005161 -1.885344 16 6 0 -5.702935 0.541712 0.576554 17 6 0 -4.382145 0.372574 1.317450 18 6 0 -3.660011 1.727451 1.418249 19 6 0 -4.332585 2.953097 1.878115 20 6 0 -5.702503 3.040091 1.165416 21 6 0 -6.483770 1.713365 1.204876 22 1 0 -4.531355 -0.141929 2.280728 23 1 0 -5.518444 0.743776 -0.497495 24 1 0 -6.300112 -0.385661 0.618357 25 1 0 -4.474716 2.924866 2.977799 26 1 0 -3.731893 3.857981 1.665683 27 1 0 -6.307789 3.841257 1.626455 28 1 0 -5.540068 3.337020 0.111321 29 1 0 -6.735579 1.465756 2.254035 30 1 0 -7.447097 1.839740 0.677309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541835 0.000000 3 C 2.566842 1.540194 0.000000 4 C 3.063650 2.572684 1.546624 0.000000 5 C 2.507590 2.832093 2.441378 1.471753 0.000000 6 C 1.523870 2.495474 2.980370 2.641165 1.538589 7 H 3.514975 2.176326 1.104966 2.180119 3.394549 8 H 2.175875 1.106997 2.175071 2.851537 3.198228 9 H 2.176490 1.105593 2.173143 3.518845 3.860718 10 H 1.108417 2.183953 2.840906 3.453417 2.844231 11 H 1.103756 2.187324 3.520352 4.075100 3.474962 12 H 3.599630 2.941293 2.192068 1.109245 2.128307 13 H 4.008183 3.519195 2.191362 1.106725 2.145988 14 H 2.177940 2.899920 3.569266 3.127691 2.235809 15 H 2.838860 2.173156 1.107039 2.174144 2.799838 16 C 3.154481 4.537991 4.825341 4.574825 3.244211 17 C 2.701955 3.916777 4.151550 3.570847 2.118257 18 C 3.244101 3.971885 3.614942 2.660883 1.343030 19 C 4.574828 5.267765 4.664574 3.659148 2.660919 20 C 4.824779 5.738173 5.291691 4.663919 3.614560 21 C 4.537778 5.774370 5.738472 5.267416 3.971717 22 H 3.514245 4.725840 5.049740 4.313179 2.869777 23 H 2.723050 4.012034 4.295823 4.371109 3.275067 24 H 3.541472 5.050921 5.602648 5.453451 4.110545 25 H 5.335167 6.086157 5.552160 4.384337 3.336646 26 H 5.066088 5.473125 4.572215 3.515253 2.948155 27 H 5.929531 6.817930 6.283323 5.586250 4.607801 28 H 4.620121 5.390023 4.850111 4.487937 3.673144 29 H 5.186176 6.464914 6.473845 5.816846 4.434184 30 H 5.159662 6.425377 6.437330 6.145517 4.921576 6 7 8 9 10 6 C 0.000000 7 H 3.979165 0.000000 8 H 2.758857 2.493494 0.000000 9 H 3.457834 2.491187 1.769829 0.000000 10 H 2.173313 3.837796 3.094136 2.510096 0.000000 11 H 2.177706 4.345581 2.508958 2.504425 1.769614 12 H 3.046566 2.454093 2.787674 3.912780 4.233596 13 H 3.562468 2.576430 3.885326 4.341832 4.190359 14 H 1.102267 4.409480 2.728003 3.872595 3.078523 15 H 3.404266 1.771843 3.085717 2.489313 2.664027 16 C 2.702027 5.930175 5.186316 5.159813 2.723277 17 C 1.578280 5.219852 4.324370 4.786089 2.796195 18 C 2.118237 4.608101 4.434482 4.921660 3.274661 19 C 3.570858 5.586976 5.817265 6.145802 4.370842 20 C 4.151251 6.283578 6.473655 6.436885 4.294972 21 C 3.916710 6.818395 6.464929 6.425284 4.011807 22 H 2.240566 6.072809 4.937953 5.632696 3.769261 23 H 2.796204 5.377359 4.832633 4.461970 1.961369 24 H 3.226149 6.696265 5.613598 5.583593 3.189788 25 H 4.127912 6.448105 6.504892 7.029949 5.250208 26 H 4.182550 5.351607 6.039158 6.321648 4.850904 27 H 5.219708 7.230369 7.550917 7.507613 5.376259 28 H 4.269987 5.797409 6.255035 5.952327 3.918607 29 H 4.324288 7.551143 7.025833 7.202566 4.832538 30 H 4.786069 7.508347 7.202632 6.937995 4.461876 11 12 13 14 15 11 H 0.000000 12 H 4.457254 0.000000 13 H 5.069416 1.773246 0.000000 14 H 2.439491 3.146219 4.125499 0.000000 15 H 3.833415 3.085541 2.440216 4.222697 0.000000 16 C 3.540801 5.335366 5.065734 3.514358 4.621724 17 C 3.225739 4.128086 4.182367 2.240818 4.271238 18 C 4.110251 3.336557 2.947960 2.870175 3.674407 19 C 5.453151 4.384030 3.515057 4.313537 4.489575 20 C 5.601674 5.551469 4.571124 5.049816 4.851061 21 C 5.050170 6.085897 5.472353 4.726031 5.391358 22 H 3.821569 4.663792 4.934745 2.411336 5.291217 23 H 3.188590 5.250669 4.850834 3.769132 3.920527 24 H 3.588962 6.124690 6.051239 3.821845 5.461797 25 H 6.124146 4.916637 4.254756 4.664055 5.500171 26 H 6.051332 4.254343 3.042104 4.935160 4.334294 27 H 6.695245 6.447386 5.350366 6.073201 5.797894 28 H 5.459792 5.498541 4.332232 5.290268 4.214641 29 H 5.613030 6.504521 6.038376 4.938206 6.256278 30 H 5.582785 7.029770 6.320870 5.632843 5.953801 16 17 18 19 20 16 C 0.000000 17 C 1.523818 0.000000 18 C 2.507582 1.538613 0.000000 19 C 3.063772 2.641193 1.471748 0.000000 20 C 2.566838 2.980286 2.441050 1.546669 0.000000 21 C 1.541838 2.495440 2.831844 2.572505 1.540174 22 H 2.178112 1.102216 2.235552 3.127426 3.569420 23 H 1.108354 2.173245 2.844550 3.454112 2.841164 24 H 1.103807 2.177671 3.474940 4.074980 3.520254 25 H 3.599156 3.046230 2.128320 1.109191 2.192139 26 H 4.008597 3.562605 2.146054 1.106695 2.191464 27 H 3.514988 3.979365 3.394445 2.180273 1.104896 28 H 2.838435 3.403450 2.798819 2.174160 1.107098 29 H 2.175811 2.758784 3.197834 2.850944 2.175056 30 H 2.176495 3.457786 3.860521 3.518762 2.173177 21 22 23 24 25 21 C 0.000000 22 H 2.900258 0.000000 23 H 2.184039 3.078529 0.000000 24 H 2.187155 2.439546 1.769678 0.000000 25 H 2.940627 3.145528 4.233697 4.456302 0.000000 26 H 3.519168 4.125130 4.191584 5.069629 1.773172 27 H 2.176378 4.410166 3.837788 4.345476 2.454804 28 H 2.173175 4.222193 2.663839 3.833159 3.085699 29 H 1.107002 2.728364 3.094122 2.508549 2.786456 30 H 1.105575 3.872921 2.510180 2.504288 3.912135 26 27 28 29 30 26 H 0.000000 27 H 2.576249 0.000000 28 H 2.440684 1.771801 0.000000 29 H 3.884717 2.493966 3.085789 0.000000 30 H 4.341995 2.490978 2.489769 1.769798 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.577153 -1.471363 -0.203189 2 6 0 2.887213 -0.694179 -0.441900 3 6 0 2.646080 0.778597 -0.822667 4 6 0 1.829460 1.549424 0.240819 5 6 0 0.671443 0.720317 0.611815 6 6 0 0.789099 -0.785282 0.906064 7 1 0 3.615578 1.284553 -0.980877 8 1 0 3.512928 -0.740691 0.470109 9 1 0 3.468978 -1.188619 -1.241535 10 1 0 0.980642 -1.501383 -1.136924 11 1 0 1.794074 -2.521448 0.058623 12 1 0 2.458079 1.753451 1.131681 13 1 0 1.520806 2.536124 -0.154142 14 1 0 1.205785 -1.029520 1.896878 15 1 0 2.108063 0.822519 -1.789178 16 6 0 -1.577328 -1.471472 -0.203043 17 6 0 -0.789182 -0.785344 0.906044 18 6 0 -0.671587 0.720272 0.611730 19 6 0 -1.829688 1.549414 0.241098 20 6 0 -2.645612 0.778648 -0.823032 21 6 0 -2.887156 -0.693986 -0.442057 22 1 0 -1.205551 -1.029175 1.897035 23 1 0 -0.980727 -1.502149 -1.136625 24 1 0 -1.794887 -2.521358 0.059250 25 1 0 -2.458558 1.752706 1.131883 26 1 0 -1.521297 2.536423 -0.153212 27 1 0 -3.614791 1.284702 -0.982392 28 1 0 -2.106578 0.822250 -1.789059 29 1 0 -3.512905 -0.740190 0.469950 30 1 0 -3.469017 -1.188463 -1.241573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7633126 0.6991194 0.5898802 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.1548454338 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\product_initial_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000281 -0.000030 -0.000030 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.557129104578E-02 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0001 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 -0.000068773 0.000136127 0.000038752 2 6 0.000053631 0.000027796 0.000052303 3 6 0.000083607 -0.000120274 0.000007544 4 6 -0.000026727 -0.000044323 -0.000037708 5 6 0.000141865 0.000203435 0.000021447 6 6 -0.000235957 -0.000202199 -0.000031710 7 1 -0.000054925 0.000020178 0.000015157 8 1 -0.000036588 0.000013475 -0.000024838 9 1 -0.000012943 -0.000019839 -0.000004347 10 1 0.000036304 -0.000010001 0.000015533 11 1 0.000020635 -0.000031523 0.000011889 12 1 0.000008300 -0.000031935 -0.000017493 13 1 0.000009737 -0.000023836 0.000025092 14 1 -0.000017406 0.000094648 0.000026684 15 1 -0.000049585 0.000047315 -0.000041828 16 6 0.000089557 0.000019911 -0.000036079 17 6 0.000025970 -0.000252136 -0.000120450 18 6 0.000119271 0.000220930 0.000097778 19 6 -0.000075193 -0.000041135 -0.000081273 20 6 -0.000051945 -0.000056303 0.000074227 21 6 0.000026355 0.000039995 0.000067026 22 1 0.000032864 0.000036130 -0.000008964 23 1 -0.000007989 0.000016238 0.000018949 24 1 0.000003146 -0.000013912 0.000014830 25 1 -0.000039207 -0.000016408 0.000026277 26 1 0.000006716 -0.000016212 0.000020313 27 1 0.000033536 -0.000006188 -0.000017577 28 1 0.000001806 0.000022677 -0.000054234 29 1 -0.000003720 0.000004180 -0.000043141 30 1 -0.000012341 -0.000016813 -0.000014157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252136 RMS 0.000070902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229807 RMS 0.000034534 Search for a local minimum. Step number 10 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -8.20D-06 DEPred=-6.21D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 4.0363D+00 1.2778D-01 Trust test= 1.32D+00 RLast= 4.26D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00269 0.00753 0.00806 0.00841 0.00935 Eigenvalues --- 0.00983 0.01433 0.01775 0.02397 0.02645 Eigenvalues --- 0.02662 0.03057 0.03325 0.04093 0.04274 Eigenvalues --- 0.04470 0.04479 0.04546 0.04791 0.04975 Eigenvalues --- 0.05005 0.05205 0.05488 0.05798 0.05860 Eigenvalues --- 0.06134 0.06139 0.06538 0.07017 0.07856 Eigenvalues --- 0.07939 0.07964 0.07976 0.08311 0.08445 Eigenvalues --- 0.08469 0.08475 0.08485 0.08487 0.08692 Eigenvalues --- 0.08873 0.09471 0.11156 0.11579 0.12256 Eigenvalues --- 0.12260 0.12647 0.15384 0.15503 0.17582 Eigenvalues --- 0.19423 0.21002 0.26057 0.27413 0.29099 Eigenvalues --- 0.29227 0.29441 0.29580 0.30198 0.30646 Eigenvalues --- 0.30737 0.30865 0.31247 0.31365 0.31384 Eigenvalues --- 0.31385 0.31386 0.31387 0.31390 0.31411 Eigenvalues --- 0.31423 0.31463 0.31464 0.31467 0.31471 Eigenvalues --- 0.31477 0.31549 0.31595 0.32291 0.32727 Eigenvalues --- 0.33034 0.36889 0.40453 0.64574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.68409179D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39440 -0.40650 -0.07421 0.11229 -0.02598 Iteration 1 RMS(Cart)= 0.00151199 RMS(Int)= 0.00000503 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000491 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91365 -0.00003 0.00014 -0.00018 -0.00004 2.91361 R2 2.87970 -0.00009 -0.00007 -0.00022 -0.00028 2.87941 R3 2.09460 -0.00004 -0.00013 -0.00007 -0.00020 2.09441 R4 2.08580 0.00002 0.00027 -0.00012 0.00015 2.08595 R5 2.91055 -0.00007 -0.00039 0.00012 -0.00028 2.91027 R6 2.09192 -0.00004 -0.00012 -0.00008 -0.00020 2.09172 R7 2.08927 0.00001 0.00021 -0.00010 0.00011 2.08937 R8 2.92270 0.00001 -0.00017 0.00020 0.00003 2.92272 R9 2.08808 -0.00005 -0.00026 0.00000 -0.00026 2.08783 R10 2.09200 0.00008 0.00056 -0.00006 0.00050 2.09250 R11 2.78121 -0.00002 0.00022 -0.00033 -0.00011 2.78110 R12 2.09617 0.00001 -0.00010 0.00012 0.00002 2.09619 R13 2.09141 -0.00002 -0.00010 -0.00005 -0.00015 2.09126 R14 2.90751 0.00016 0.00045 0.00026 0.00072 2.90823 R15 2.53796 0.00006 0.00009 -0.00001 0.00009 2.53805 R16 2.08298 -0.00006 -0.00017 -0.00002 -0.00018 2.08280 R17 2.98252 -0.00023 -0.00072 -0.00026 -0.00099 2.98153 R18 2.87960 -0.00006 -0.00017 -0.00008 -0.00025 2.87935 R19 2.91365 -0.00001 0.00007 -0.00005 0.00002 2.91367 R20 2.09449 -0.00002 -0.00006 -0.00004 -0.00010 2.09439 R21 2.08589 0.00001 0.00018 -0.00009 0.00009 2.08599 R22 2.90756 0.00016 0.00036 0.00032 0.00068 2.90824 R23 2.08289 -0.00003 0.00001 -0.00001 0.00000 2.08289 R24 2.78120 -0.00001 0.00024 -0.00032 -0.00009 2.78111 R25 2.92278 -0.00001 -0.00014 0.00012 -0.00002 2.92276 R26 2.09607 0.00003 0.00000 0.00011 0.00011 2.09617 R27 2.09135 -0.00001 -0.00011 -0.00001 -0.00012 2.09123 R28 2.91051 -0.00006 -0.00037 0.00013 -0.00024 2.91027 R29 2.08795 -0.00003 -0.00021 0.00005 -0.00017 2.08778 R30 2.09211 0.00006 0.00047 -0.00008 0.00039 2.09250 R31 2.09193 -0.00004 -0.00012 -0.00006 -0.00019 2.09174 R32 2.08923 0.00002 0.00022 -0.00009 0.00013 2.08937 A1 1.90198 0.00002 0.00032 0.00003 0.00036 1.90233 A2 1.91824 0.00001 -0.00021 0.00014 -0.00006 1.91817 A3 1.92761 -0.00003 -0.00009 -0.00025 -0.00033 1.92728 A4 1.92526 0.00000 0.00010 0.00007 0.00016 1.92543 A5 1.93617 -0.00001 -0.00030 -0.00008 -0.00038 1.93579 A6 1.85440 0.00001 0.00016 0.00009 0.00025 1.85465 A7 1.96844 0.00002 -0.00019 0.00002 -0.00017 1.96827 A8 1.90873 -0.00002 -0.00002 -0.00005 -0.00008 1.90865 A9 1.91097 -0.00002 0.00002 -0.00024 -0.00022 1.91075 A10 1.90959 0.00000 0.00037 0.00003 0.00040 1.90998 A11 1.90839 0.00001 -0.00015 0.00030 0.00016 1.90855 A12 1.85422 0.00000 -0.00001 -0.00007 -0.00008 1.85415 A13 1.97061 0.00000 0.00008 -0.00029 -0.00021 1.97040 A14 1.91334 0.00000 0.00027 0.00020 0.00046 1.91380 A15 1.90696 0.00001 -0.00009 0.00005 -0.00003 1.90693 A16 1.91082 0.00000 0.00017 0.00003 0.00020 1.91103 A17 1.90070 -0.00001 -0.00035 0.00016 -0.00019 1.90051 A18 1.85797 -0.00001 -0.00010 -0.00014 -0.00024 1.85772 A19 1.88390 0.00000 -0.00017 -0.00019 -0.00035 1.88355 A20 1.92271 -0.00001 -0.00006 -0.00008 -0.00015 1.92256 A21 1.92432 0.00000 0.00005 0.00029 0.00034 1.92465 A22 1.92524 0.00001 -0.00012 -0.00001 -0.00013 1.92512 A23 1.95279 -0.00002 0.00026 -0.00004 0.00021 1.95300 A24 1.85530 0.00000 0.00004 0.00003 0.00008 1.85537 A25 2.14041 -0.00005 -0.00038 -0.00029 -0.00068 2.13973 A26 2.47645 0.00010 0.00059 0.00027 0.00084 2.47729 A27 1.64732 -0.00006 -0.00012 -0.00006 -0.00018 1.64714 A28 1.91867 -0.00002 0.00009 -0.00001 0.00008 1.91875 A29 1.93806 0.00005 0.00040 0.00031 0.00071 1.93877 A30 2.11427 -0.00003 0.00021 -0.00068 -0.00049 2.11378 A31 2.00165 -0.00004 -0.00086 -0.00007 -0.00093 2.00072 A32 1.49429 0.00006 0.00009 0.00008 0.00017 1.49446 A33 1.95846 -0.00004 -0.00013 0.00028 0.00015 1.95862 A34 1.90198 0.00001 0.00025 0.00009 0.00034 1.90232 A35 1.92530 0.00001 0.00011 0.00002 0.00013 1.92542 A36 1.93613 -0.00002 -0.00024 -0.00005 -0.00029 1.93584 A37 1.91842 0.00000 -0.00021 -0.00002 -0.00023 1.91818 A38 1.92732 -0.00002 -0.00003 -0.00007 -0.00010 1.92723 A39 1.85451 0.00001 0.00012 0.00002 0.00014 1.85465 A40 2.11443 -0.00003 0.00007 -0.00064 -0.00057 2.11385 A41 1.49426 0.00005 0.00021 0.00002 0.00023 1.49449 A42 1.95817 -0.00002 -0.00010 0.00037 0.00027 1.95844 A43 1.91869 -0.00001 0.00028 -0.00006 0.00021 1.91890 A44 1.93842 0.00003 0.00024 0.00018 0.00042 1.93884 A45 2.00130 -0.00002 -0.00081 0.00008 -0.00073 2.00057 A46 1.64732 -0.00005 -0.00018 -0.00005 -0.00023 1.64710 A47 2.47654 0.00011 0.00071 0.00025 0.00096 2.47750 A48 2.14043 -0.00006 -0.00058 -0.00023 -0.00082 2.13961 A49 1.88349 0.00002 0.00006 -0.00006 0.00001 1.88350 A50 1.92532 0.00001 -0.00012 -0.00008 -0.00021 1.92512 A51 1.95293 -0.00002 0.00014 -0.00001 0.00014 1.95306 A52 1.92280 -0.00002 -0.00018 -0.00013 -0.00031 1.92249 A53 1.92443 0.00000 0.00001 0.00025 0.00026 1.92470 A54 1.85529 0.00001 0.00008 0.00002 0.00010 1.85539 A55 1.97038 0.00000 0.00014 -0.00021 -0.00007 1.97031 A56 1.91105 0.00000 0.00007 -0.00006 0.00001 1.91106 A57 1.90061 -0.00001 -0.00028 0.00017 -0.00011 1.90050 A58 1.91350 0.00000 0.00019 0.00016 0.00035 1.91385 A59 1.90695 0.00001 -0.00005 0.00006 0.00002 1.90696 A60 1.85792 -0.00001 -0.00008 -0.00012 -0.00020 1.85772 A61 1.96846 0.00002 -0.00016 -0.00003 -0.00019 1.96826 A62 1.90863 -0.00001 -0.00001 0.00003 0.00003 1.90866 A63 1.91099 -0.00001 -0.00003 -0.00020 -0.00023 1.91076 A64 1.90959 0.00000 0.00031 0.00007 0.00038 1.90996 A65 1.90848 0.00001 -0.00012 0.00020 0.00008 1.90856 A66 1.85419 0.00000 0.00003 -0.00008 -0.00005 1.85414 D1 -1.01848 -0.00001 0.00043 0.00012 0.00055 -1.01793 D2 1.11054 -0.00001 0.00075 0.00014 0.00089 1.11143 D3 3.13561 -0.00003 0.00074 -0.00011 0.00063 3.13624 D4 1.09318 0.00001 0.00063 0.00031 0.00094 1.09412 D5 -3.06098 0.00001 0.00095 0.00032 0.00127 -3.05971 D6 -1.03591 -0.00001 0.00094 0.00008 0.00101 -1.03490 D7 3.13365 0.00001 0.00065 0.00036 0.00101 3.13466 D8 -1.02051 0.00002 0.00097 0.00037 0.00134 -1.01917 D9 1.00456 0.00000 0.00096 0.00013 0.00108 1.00564 D10 0.87663 0.00001 -0.00051 -0.00003 -0.00054 0.87609 D11 -1.35719 0.00003 0.00025 -0.00017 0.00008 -1.35711 D12 2.57184 0.00006 -0.00024 -0.00024 -0.00049 2.57136 D13 -1.23072 -0.00002 -0.00053 -0.00026 -0.00079 -1.23151 D14 2.81864 0.00001 0.00023 -0.00040 -0.00017 2.81846 D15 0.46449 0.00004 -0.00026 -0.00048 -0.00074 0.46375 D16 3.00250 -0.00003 -0.00060 -0.00037 -0.00097 3.00154 D17 0.76868 0.00000 0.00016 -0.00051 -0.00035 0.76833 D18 -1.58547 0.00003 -0.00033 -0.00058 -0.00091 -1.58639 D19 1.00594 -0.00001 0.00041 0.00029 0.00069 1.00664 D20 3.14135 0.00000 0.00087 0.00027 0.00114 -3.14069 D21 -1.11194 -0.00001 0.00086 0.00024 0.00110 -1.11084 D22 -1.12259 -0.00001 0.00031 0.00032 0.00062 -1.12197 D23 1.01281 0.00000 0.00077 0.00030 0.00107 1.01389 D24 3.04271 0.00000 0.00076 0.00027 0.00102 3.04374 D25 3.13649 -0.00001 0.00019 0.00021 0.00041 3.13690 D26 -1.01128 0.00000 0.00066 0.00020 0.00086 -1.01043 D27 1.01862 -0.00001 0.00064 0.00017 0.00081 1.01943 D28 -0.82024 -0.00002 -0.00110 -0.00087 -0.00198 -0.82222 D29 1.28284 0.00000 -0.00139 -0.00104 -0.00244 1.28041 D30 -2.95806 0.00000 -0.00134 -0.00088 -0.00223 -2.96028 D31 -2.95705 -0.00003 -0.00162 -0.00095 -0.00257 -2.95963 D32 -0.85397 -0.00001 -0.00191 -0.00112 -0.00303 -0.85700 D33 1.18831 -0.00001 -0.00186 -0.00096 -0.00282 1.18549 D34 1.30118 -0.00002 -0.00140 -0.00088 -0.00229 1.29889 D35 -2.87892 0.00000 -0.00169 -0.00105 -0.00274 -2.88167 D36 -0.83664 0.00000 -0.00164 -0.00090 -0.00253 -0.83917 D37 0.79212 0.00002 0.00063 0.00107 0.00170 0.79382 D38 -2.07874 0.00004 0.00036 0.00164 0.00199 -2.07676 D39 -1.30937 0.00001 0.00088 0.00129 0.00217 -1.30720 D40 2.10295 0.00004 0.00060 0.00186 0.00246 2.10541 D41 2.91237 0.00001 0.00073 0.00128 0.00202 2.91439 D42 0.04150 0.00004 0.00046 0.00185 0.00231 0.04381 D43 -0.85314 -0.00002 0.00013 -0.00063 -0.00049 -0.85364 D44 1.34505 0.00001 0.00006 -0.00028 -0.00020 1.34485 D45 -2.97534 -0.00001 -0.00014 0.00007 -0.00004 -2.97538 D46 2.12215 -0.00001 0.00045 -0.00092 -0.00049 2.12166 D47 -1.96284 0.00002 0.00038 -0.00056 -0.00019 -1.96303 D48 -0.00005 0.00000 0.00018 -0.00022 -0.00004 -0.00009 D49 2.91381 -0.00002 -0.00003 -0.00029 -0.00030 2.91350 D50 -0.00056 0.00001 0.00051 -0.00012 0.00040 -0.00016 D51 0.00005 0.00000 -0.00019 0.00022 0.00004 0.00009 D52 -2.91432 0.00004 0.00035 0.00040 0.00074 -2.91358 D53 0.00007 0.00000 0.00011 0.00010 0.00021 0.00028 D54 -1.93168 -0.00001 -0.00035 0.00026 -0.00010 -1.93178 D55 2.34642 0.00000 0.00045 0.00012 0.00057 2.34700 D56 1.93179 0.00002 0.00031 0.00004 0.00034 1.93214 D57 0.00004 0.00000 -0.00016 0.00019 0.00003 0.00007 D58 -2.00504 0.00001 0.00065 0.00006 0.00070 -2.00433 D59 -2.34589 -0.00001 -0.00060 0.00002 -0.00057 -2.34647 D60 2.00554 -0.00002 -0.00106 0.00017 -0.00089 2.00466 D61 0.00046 -0.00001 -0.00026 0.00004 -0.00022 0.00025 D62 -2.57146 -0.00005 -0.00020 0.00033 0.00013 -2.57133 D63 -0.87621 -0.00001 0.00027 0.00004 0.00031 -0.87590 D64 1.35745 -0.00003 -0.00040 0.00023 -0.00017 1.35728 D65 -0.46386 -0.00004 -0.00024 0.00038 0.00014 -0.46371 D66 1.23139 0.00001 0.00024 0.00009 0.00032 1.23172 D67 -2.81814 -0.00001 -0.00044 0.00028 -0.00016 -2.81830 D68 1.58623 -0.00003 -0.00018 0.00039 0.00021 1.58645 D69 -3.00170 0.00001 0.00030 0.00010 0.00039 -3.00131 D70 -0.76804 -0.00001 -0.00038 0.00029 -0.00009 -0.76813 D71 1.01836 0.00001 -0.00044 -0.00011 -0.00055 1.01781 D72 -1.11061 0.00001 -0.00072 -0.00020 -0.00092 -1.11152 D73 -3.13559 0.00002 -0.00073 -0.00001 -0.00074 -3.13634 D74 -1.09346 -0.00001 -0.00059 -0.00018 -0.00078 -1.09424 D75 3.06077 -0.00001 -0.00087 -0.00027 -0.00115 3.05962 D76 1.03578 0.00000 -0.00088 -0.00009 -0.00097 1.03481 D77 -3.13400 -0.00001 -0.00059 -0.00016 -0.00075 -3.13475 D78 1.02022 -0.00001 -0.00087 -0.00025 -0.00112 1.01910 D79 -1.00477 0.00000 -0.00088 -0.00006 -0.00094 -1.00571 D80 -0.00005 0.00000 0.00018 -0.00022 -0.00004 -0.00009 D81 2.97570 0.00000 0.00002 -0.00027 -0.00026 2.97545 D82 -2.12240 0.00001 -0.00001 0.00046 0.00046 -2.12194 D83 0.85335 0.00001 -0.00017 0.00041 0.00024 0.85359 D84 1.96237 -0.00001 0.00008 0.00021 0.00029 1.96266 D85 -1.34507 0.00000 -0.00008 0.00016 0.00007 -1.34499 D86 2.07862 -0.00004 -0.00082 -0.00096 -0.00176 2.07686 D87 -2.10316 -0.00004 -0.00107 -0.00120 -0.00226 -2.10542 D88 -0.04158 -0.00004 -0.00096 -0.00123 -0.00218 -0.04377 D89 -0.79297 -0.00001 -0.00027 -0.00079 -0.00106 -0.79403 D90 1.30843 -0.00001 -0.00052 -0.00103 -0.00156 1.30688 D91 -2.91318 -0.00001 -0.00042 -0.00106 -0.00148 -2.91466 D92 0.82121 0.00002 0.00074 0.00065 0.00139 0.82260 D93 2.95824 0.00003 0.00113 0.00067 0.00180 2.96004 D94 -1.29998 0.00001 0.00090 0.00059 0.00150 -1.29848 D95 -1.28178 0.00001 0.00096 0.00086 0.00182 -1.27996 D96 0.85525 0.00001 0.00135 0.00088 0.00223 0.85748 D97 2.88022 0.00000 0.00112 0.00080 0.00193 2.88215 D98 2.95900 0.00001 0.00096 0.00077 0.00173 2.96073 D99 -1.18715 0.00001 0.00135 0.00078 0.00213 -1.18502 D100 0.83781 0.00000 0.00113 0.00071 0.00183 0.83965 D101 -1.00660 0.00001 -0.00011 -0.00015 -0.00025 -1.00685 D102 1.12183 0.00001 0.00000 -0.00008 -0.00008 1.12175 D103 -3.13725 0.00001 0.00014 -0.00002 0.00011 -3.13714 D104 3.14093 0.00001 -0.00042 -0.00005 -0.00047 3.14046 D105 -1.01383 0.00001 -0.00032 0.00002 -0.00029 -1.01413 D106 1.01028 0.00001 -0.00018 0.00008 -0.00010 1.01018 D107 1.11100 0.00001 -0.00040 -0.00003 -0.00043 1.11057 D108 -3.04376 0.00001 -0.00030 0.00004 -0.00026 -3.04402 D109 -1.01965 0.00001 -0.00016 0.00010 -0.00006 -1.01971 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.005948 0.001800 NO RMS Displacement 0.001512 0.001200 NO Predicted change in Energy=-9.198810D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.110505 -0.454801 -0.917000 2 6 0 -1.738539 -0.111335 -1.530947 3 6 0 -1.353987 1.367809 -1.341207 4 6 0 -1.323865 1.795872 0.144709 5 6 0 -2.555206 1.303456 0.782844 6 6 0 -3.084513 -0.125949 0.570582 7 1 0 -0.366560 1.556741 -1.799404 8 1 0 -0.961492 -0.755150 -1.076075 9 1 0 -1.746789 -0.352230 -2.610003 10 1 0 -3.907013 0.124446 -1.425337 11 1 0 -3.350176 -1.519756 -1.080966 12 1 0 -0.432326 1.368418 0.647591 13 1 0 -1.228596 2.895471 0.225150 14 1 0 -2.548733 -0.903380 1.139192 15 1 0 -2.078382 2.005977 -1.883530 16 6 0 -5.701772 0.541456 0.576523 17 6 0 -4.381393 0.372838 1.317999 18 6 0 -3.659226 1.728091 1.418988 19 6 0 -4.333027 2.953043 1.878761 20 6 0 -5.702028 3.039821 1.164302 21 6 0 -6.483380 1.713287 1.203576 22 1 0 -4.530533 -0.141006 2.281640 23 1 0 -5.516996 0.742977 -0.497526 24 1 0 -6.298710 -0.386110 0.618792 25 1 0 -4.476979 2.923567 2.978234 26 1 0 -3.732469 3.858375 1.668196 27 1 0 -6.307581 3.841537 1.623820 28 1 0 -5.538071 3.336092 0.110041 29 1 0 -6.736600 1.465947 2.252356 30 1 0 -7.446076 1.839311 0.674628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541815 0.000000 3 C 2.566557 1.540048 0.000000 4 C 3.063469 2.572395 1.546639 0.000000 5 C 2.507847 2.832350 2.441037 1.471696 0.000000 6 C 1.523719 2.495653 2.980096 2.640956 1.538967 7 H 3.514850 2.176435 1.104831 2.180182 3.394455 8 H 2.175724 1.106892 2.175157 2.851201 3.198963 9 H 2.176351 1.105649 2.173171 3.518757 3.860861 10 H 1.108313 2.183810 2.840945 3.454180 2.844909 11 H 1.103837 2.187123 3.520018 4.074507 3.475096 12 H 3.597877 2.939709 2.191980 1.109256 2.128176 13 H 4.008792 3.519204 2.191563 1.106645 2.146026 14 H 2.178242 2.900585 3.569047 3.126541 2.235431 15 H 2.838113 2.173204 1.107303 2.174211 2.798293 16 C 3.152428 4.535943 4.823254 4.574504 3.244085 17 C 2.700993 3.916069 4.150486 3.570730 2.118348 18 C 3.243910 3.971731 3.614223 2.661257 1.343076 19 C 4.574302 5.267627 4.664316 3.660742 2.661357 20 C 4.822882 5.736148 5.289486 4.664256 3.614272 21 C 4.535828 5.772381 5.736371 5.267695 3.971842 22 H 3.513723 4.725668 5.048959 4.312852 2.869630 23 H 2.720630 4.009307 4.293350 4.370743 3.275009 24 H 3.539495 5.048965 5.600725 5.452970 4.110398 25 H 5.334179 6.086246 5.552569 4.386648 3.337320 26 H 5.066909 5.474383 4.573466 3.517996 2.949136 27 H 5.927527 6.815710 6.280828 5.586585 4.607539 28 H 4.617224 5.386468 4.846320 4.486982 3.671751 29 H 5.184848 6.463885 6.472700 5.817965 4.435079 30 H 5.156879 6.422271 6.434241 6.145256 4.921327 6 7 8 9 10 6 C 0.000000 7 H 3.979390 0.000000 8 H 2.759455 2.494391 0.000000 9 H 3.457865 2.491239 1.769738 0.000000 10 H 2.173223 3.837473 3.093827 2.509427 0.000000 11 H 2.177357 4.345451 2.508078 2.504380 1.769762 12 H 3.045186 2.455112 2.785783 3.911568 4.232959 13 H 3.562686 2.575679 3.884787 4.342140 4.192446 14 H 1.102169 4.410149 2.729233 3.873415 3.078662 15 H 3.402951 1.771785 3.085977 2.489751 2.663455 16 C 2.701020 5.927926 5.184836 5.156987 2.720754 17 C 1.577758 5.219071 4.324312 4.784983 2.795108 18 C 2.118385 4.607500 4.435042 4.921171 3.274639 19 C 3.570758 5.586718 5.817990 6.145117 4.370299 20 C 4.150421 6.280947 6.472541 6.433919 4.292752 21 C 3.916091 6.816002 6.463841 6.422231 4.009148 22 H 2.240295 6.072555 4.938571 5.632231 3.768411 23 H 2.795150 5.374391 4.830292 4.458307 1.958433 24 H 3.225069 6.694232 5.612011 5.580883 3.187373 25 H 4.127384 6.448998 6.506076 7.029450 5.248940 26 H 4.183234 5.352673 6.041023 6.322587 4.852076 27 H 5.219045 7.227343 7.549811 7.504250 5.373719 28 H 4.268229 5.792806 6.252217 5.947788 3.915662 29 H 4.324377 7.549993 7.025923 7.200453 4.830281 30 H 4.785009 7.504680 7.200419 6.933508 4.458204 11 12 13 14 15 11 H 0.000000 12 H 4.454583 0.000000 13 H 5.069641 1.773243 0.000000 14 H 2.439535 3.143552 4.124258 0.000000 15 H 3.833062 3.085863 2.441283 4.221663 0.000000 16 C 3.539190 5.334414 5.066966 3.513659 4.617969 17 C 3.224958 4.127440 4.183076 2.240390 4.268582 18 C 4.110206 3.337259 2.948896 2.869865 3.671909 19 C 5.452698 4.386603 3.517846 4.313081 4.487226 20 C 5.600194 5.552507 4.573231 5.049033 4.846538 21 C 5.048630 6.086322 5.474270 4.725732 5.387013 22 H 3.821167 4.663023 4.934788 2.411211 5.288783 23 H 3.186765 5.249413 4.852408 3.768279 3.916662 24 H 3.587225 6.123207 6.052255 3.821088 5.458468 25 H 6.122900 4.920325 4.258198 4.663232 5.498362 26 H 6.052134 4.258223 3.046136 4.935118 4.333836 27 H 6.693697 6.448873 5.352327 6.072730 5.792833 28 H 5.457531 5.498121 4.333471 5.288518 4.208679 29 H 5.611892 6.506047 6.040795 4.938733 6.252694 30 H 5.580487 7.029592 6.322544 5.632242 5.948453 16 17 18 19 20 16 C 0.000000 17 C 1.523686 0.000000 18 C 2.507956 1.538973 0.000000 19 C 3.063501 2.640881 1.471702 0.000000 20 C 2.566576 2.980017 2.441012 1.546656 0.000000 21 C 1.541848 2.495646 2.832397 2.572331 1.540047 22 H 2.178296 1.102216 2.235368 3.126413 3.569103 23 H 1.108303 2.173184 2.845134 3.454405 2.841021 24 H 1.103857 2.177383 3.475204 4.074479 3.520030 25 H 3.597608 3.044952 2.128175 1.109248 2.191942 26 H 4.008972 3.562683 2.146061 1.106632 2.191599 27 H 3.514879 3.979397 3.394465 2.180202 1.104808 28 H 2.838027 3.402638 2.798048 2.174219 1.107306 29 H 2.175768 2.759513 3.198977 2.850998 2.175150 30 H 2.176385 3.457854 3.860917 3.518723 2.173179 21 22 23 24 25 21 C 0.000000 22 H 2.900730 0.000000 23 H 2.183839 3.078685 0.000000 24 H 2.187131 2.439588 1.769769 0.000000 25 H 2.939359 3.143201 4.232909 4.454170 0.000000 26 H 3.519203 4.124108 4.192922 5.069763 1.773235 27 H 2.176456 4.410360 3.837475 4.345476 2.455242 28 H 2.173230 4.221515 2.663424 3.833039 3.085875 29 H 1.106903 2.729448 3.093860 2.508066 2.785218 30 H 1.105646 3.873568 2.509431 2.504409 3.911234 26 27 28 29 30 26 H 0.000000 27 H 2.575550 0.000000 28 H 2.441481 1.771764 0.000000 29 H 3.884554 2.494502 3.086005 0.000000 30 H 4.342198 2.491194 2.489899 1.769741 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.576103 -1.471316 -0.202318 2 6 0 2.886141 -0.694679 -0.442792 3 6 0 2.644843 0.777858 -0.823786 4 6 0 1.830417 1.549216 0.241019 5 6 0 0.671596 0.721373 0.612099 6 6 0 0.788851 -0.784543 0.906869 7 1 0 3.613851 1.283653 -0.984555 8 1 0 3.512900 -0.741398 0.468361 9 1 0 3.466655 -1.189766 -1.243012 10 1 0 0.979082 -1.502273 -1.135574 11 1 0 1.793369 -2.521127 0.060641 12 1 0 2.460160 1.751080 1.131593 13 1 0 1.523067 2.536815 -0.152490 14 1 0 1.205641 -1.027586 1.897825 15 1 0 2.104576 0.821479 -1.789358 16 6 0 -1.576325 -1.471359 -0.202064 17 6 0 -0.788907 -0.784431 0.906863 18 6 0 -0.671480 0.721455 0.611980 19 6 0 -1.830326 1.549283 0.240924 20 6 0 -2.644643 0.777914 -0.823981 21 6 0 -2.886240 -0.694503 -0.442711 22 1 0 -1.205570 -1.027199 1.897992 23 1 0 -0.979350 -1.502716 -1.135324 24 1 0 -1.793856 -2.521065 0.061182 25 1 0 -2.460165 1.750955 1.131464 26 1 0 -1.523068 2.536952 -0.152445 27 1 0 -3.613492 1.283849 -0.985104 28 1 0 -2.104103 0.821273 -1.789416 29 1 0 -3.513024 -0.740901 0.468455 30 1 0 -3.466853 -1.189635 -1.242827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7628633 0.6993563 0.5901495 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.1782070294 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\product_initial_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000214 -0.000014 0.000009 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.557001667198E-02 A.U. after 9 cycles NFock= 8 Conv=0.65D-08 -V/T= 1.0001 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 0.000001110 -0.000013174 0.000006760 2 6 0.000013417 -0.000002847 -0.000009255 3 6 -0.000017883 0.000024460 -0.000021987 4 6 -0.000013045 -0.000043988 -0.000028124 5 6 -0.000038631 0.000093794 0.000044846 6 6 -0.000023767 -0.000014844 0.000012409 7 1 0.000000993 0.000004850 0.000006403 8 1 0.000014162 0.000008058 -0.000002021 9 1 0.000002043 -0.000005592 0.000007518 10 1 -0.000013082 0.000014789 -0.000002767 11 1 -0.000003536 -0.000010290 -0.000007777 12 1 0.000020072 -0.000017005 -0.000012302 13 1 0.000008496 0.000001726 0.000008763 14 1 -0.000006324 0.000005515 0.000003939 15 1 0.000021993 -0.000016593 0.000005142 16 6 -0.000021329 0.000000632 0.000016733 17 6 0.000024814 -0.000057662 0.000023826 18 6 0.000085013 0.000024779 -0.000018737 19 6 -0.000042996 -0.000034051 -0.000024673 20 6 0.000017713 0.000007711 -0.000037845 21 6 -0.000009499 0.000000320 0.000003348 22 1 -0.000002559 0.000008239 -0.000019593 23 1 0.000008817 0.000008212 -0.000019499 24 1 -0.000001047 -0.000001009 -0.000003467 25 1 -0.000021118 0.000000899 0.000019860 26 1 0.000006236 0.000004614 0.000007379 27 1 0.000001932 0.000006719 0.000008720 28 1 -0.000014427 -0.000004503 0.000025798 29 1 -0.000000725 0.000012997 0.000000663 30 1 0.000003157 -0.000006755 0.000005941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093794 RMS 0.000021882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042907 RMS 0.000010848 Search for a local minimum. Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.27D-06 DEPred=-9.20D-07 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 4.0363D+00 3.9917D-02 Trust test= 1.39D+00 RLast= 1.33D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00254 0.00753 0.00798 0.00840 0.00920 Eigenvalues --- 0.00981 0.01428 0.01649 0.02408 0.02661 Eigenvalues --- 0.02676 0.03303 0.03388 0.04036 0.04276 Eigenvalues --- 0.04451 0.04478 0.04550 0.04795 0.04981 Eigenvalues --- 0.05004 0.05189 0.05490 0.05791 0.05860 Eigenvalues --- 0.06140 0.06151 0.06524 0.07018 0.07813 Eigenvalues --- 0.07863 0.07967 0.07978 0.08082 0.08450 Eigenvalues --- 0.08468 0.08480 0.08487 0.08511 0.08691 Eigenvalues --- 0.08893 0.09474 0.10806 0.11574 0.12258 Eigenvalues --- 0.12260 0.12377 0.14851 0.15404 0.17575 Eigenvalues --- 0.19087 0.21014 0.25569 0.26292 0.29094 Eigenvalues --- 0.29431 0.29569 0.29645 0.30195 0.30691 Eigenvalues --- 0.30858 0.31156 0.31272 0.31323 0.31382 Eigenvalues --- 0.31385 0.31386 0.31386 0.31389 0.31399 Eigenvalues --- 0.31415 0.31463 0.31466 0.31468 0.31470 Eigenvalues --- 0.31472 0.31490 0.31655 0.32332 0.32983 Eigenvalues --- 0.33320 0.36781 0.41182 0.64677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.85232167D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22247 -0.21258 -0.03968 0.03753 -0.00774 Iteration 1 RMS(Cart)= 0.00041143 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91361 0.00002 0.00003 0.00007 0.00010 2.91371 R2 2.87941 0.00002 -0.00004 0.00005 0.00001 2.87942 R3 2.09441 0.00002 -0.00003 0.00007 0.00004 2.09445 R4 2.08595 0.00001 0.00003 0.00004 0.00007 2.08602 R5 2.91027 -0.00001 0.00003 -0.00009 -0.00006 2.91021 R6 2.09172 0.00000 -0.00004 0.00003 -0.00001 2.09171 R7 2.08937 -0.00001 0.00003 -0.00003 -0.00001 2.08937 R8 2.92272 0.00000 0.00006 -0.00008 -0.00002 2.92270 R9 2.08783 0.00000 -0.00003 -0.00001 -0.00004 2.08779 R10 2.09250 -0.00003 0.00009 -0.00012 -0.00003 2.09247 R11 2.78110 0.00003 -0.00002 0.00008 0.00006 2.78117 R12 2.09619 0.00002 0.00003 0.00004 0.00006 2.09625 R13 2.09126 0.00000 -0.00002 0.00000 -0.00001 2.09124 R14 2.90823 0.00004 0.00020 0.00001 0.00020 2.90843 R15 2.53805 -0.00002 0.00001 -0.00007 -0.00006 2.53799 R16 2.08280 0.00000 -0.00003 0.00004 0.00001 2.08280 R17 2.98153 -0.00003 -0.00025 0.00000 -0.00025 2.98128 R18 2.87935 0.00002 -0.00002 0.00005 0.00003 2.87938 R19 2.91367 0.00001 0.00004 0.00000 0.00004 2.91371 R20 2.09439 0.00002 -0.00001 0.00007 0.00007 2.09446 R21 2.08599 0.00000 0.00001 0.00001 0.00002 2.08601 R22 2.90824 0.00003 0.00020 0.00002 0.00021 2.90845 R23 2.08289 -0.00002 -0.00001 -0.00002 -0.00004 2.08285 R24 2.78111 0.00002 -0.00002 0.00006 0.00003 2.78115 R25 2.92276 -0.00001 0.00003 -0.00008 -0.00005 2.92271 R26 2.09617 0.00002 0.00005 0.00005 0.00009 2.09627 R27 2.09123 0.00001 -0.00001 0.00001 0.00000 2.09124 R28 2.91027 -0.00001 0.00002 -0.00008 -0.00006 2.91021 R29 2.08778 0.00001 -0.00001 0.00002 0.00000 2.08779 R30 2.09250 -0.00003 0.00007 -0.00011 -0.00005 2.09246 R31 2.09174 0.00000 -0.00004 0.00001 -0.00003 2.09171 R32 2.08937 -0.00001 0.00003 -0.00004 -0.00001 2.08936 A1 1.90233 0.00000 0.00004 0.00007 0.00011 1.90244 A2 1.91817 0.00001 -0.00002 -0.00003 -0.00005 1.91812 A3 1.92728 -0.00001 -0.00003 -0.00001 -0.00004 1.92724 A4 1.92543 0.00000 0.00001 -0.00009 -0.00007 1.92535 A5 1.93579 0.00000 -0.00004 0.00006 0.00002 1.93581 A6 1.85465 0.00000 0.00005 -0.00001 0.00003 1.85468 A7 1.96827 0.00001 -0.00004 -0.00004 -0.00008 1.96819 A8 1.90865 0.00000 -0.00001 0.00013 0.00012 1.90878 A9 1.91075 0.00000 -0.00006 0.00004 -0.00002 1.91073 A10 1.90998 -0.00001 0.00005 -0.00011 -0.00006 1.90992 A11 1.90855 0.00000 0.00009 -0.00001 0.00008 1.90862 A12 1.85415 0.00000 -0.00004 0.00000 -0.00004 1.85410 A13 1.97040 -0.00001 -0.00002 -0.00019 -0.00021 1.97019 A14 1.91380 0.00000 0.00009 -0.00001 0.00008 1.91388 A15 1.90693 0.00001 0.00001 0.00009 0.00010 1.90703 A16 1.91103 0.00000 0.00000 -0.00006 -0.00007 1.91096 A17 1.90051 0.00000 -0.00001 0.00016 0.00014 1.90065 A18 1.85772 0.00000 -0.00007 0.00004 -0.00003 1.85769 A19 1.88355 0.00003 0.00001 0.00005 0.00006 1.88361 A20 1.92256 -0.00002 -0.00007 -0.00021 -0.00028 1.92227 A21 1.92465 -0.00001 0.00009 0.00003 0.00012 1.92478 A22 1.92512 0.00001 -0.00002 0.00003 0.00000 1.92512 A23 1.95300 -0.00002 -0.00001 0.00010 0.00009 1.95310 A24 1.85537 0.00001 0.00000 0.00000 0.00000 1.85537 A25 2.13973 -0.00004 -0.00019 -0.00026 -0.00045 2.13928 A26 2.47729 0.00004 0.00026 0.00030 0.00056 2.47785 A27 1.64714 -0.00001 -0.00005 0.00000 -0.00005 1.64709 A28 1.91875 0.00000 0.00001 0.00009 0.00010 1.91885 A29 1.93877 0.00000 0.00016 -0.00012 0.00004 1.93881 A30 2.11378 0.00001 -0.00008 0.00020 0.00012 2.11390 A31 2.00072 0.00000 -0.00019 -0.00001 -0.00020 2.00052 A32 1.49446 0.00000 0.00005 0.00000 0.00005 1.49451 A33 1.95862 -0.00001 -0.00002 -0.00012 -0.00013 1.95849 A34 1.90232 0.00000 0.00005 0.00006 0.00011 1.90244 A35 1.92542 0.00000 0.00001 -0.00006 -0.00005 1.92537 A36 1.93584 0.00000 -0.00004 0.00003 -0.00001 1.93583 A37 1.91818 0.00000 -0.00006 -0.00002 -0.00008 1.91810 A38 1.92723 0.00000 0.00002 -0.00002 0.00001 1.92723 A39 1.85465 0.00000 0.00002 0.00000 0.00002 1.85467 A40 2.11385 0.00001 -0.00012 0.00019 0.00007 2.11393 A41 1.49449 0.00000 0.00005 -0.00002 0.00003 1.49452 A42 1.95844 0.00000 0.00005 -0.00005 -0.00001 1.95843 A43 1.91890 0.00000 0.00002 0.00003 0.00006 1.91896 A44 1.93884 -0.00001 0.00009 -0.00011 -0.00002 1.93882 A45 2.00057 0.00000 -0.00012 -0.00002 -0.00014 2.00043 A46 1.64710 0.00000 -0.00005 0.00002 -0.00003 1.64707 A47 2.47750 0.00003 0.00024 0.00025 0.00049 2.47799 A48 2.13961 -0.00003 -0.00020 -0.00024 -0.00043 2.13918 A49 1.88350 0.00003 0.00007 0.00005 0.00012 1.88362 A50 1.92512 0.00001 -0.00004 0.00002 -0.00002 1.92510 A51 1.95306 -0.00001 -0.00002 0.00007 0.00005 1.95311 A52 1.92249 -0.00002 -0.00010 -0.00015 -0.00024 1.92225 A53 1.92470 -0.00001 0.00007 0.00001 0.00008 1.92478 A54 1.85539 0.00000 0.00001 -0.00001 0.00000 1.85539 A55 1.97031 -0.00001 0.00000 -0.00015 -0.00014 1.97017 A56 1.91106 0.00000 -0.00004 -0.00006 -0.00010 1.91095 A57 1.90050 0.00001 0.00000 0.00016 0.00016 1.90066 A58 1.91385 0.00000 0.00007 -0.00003 0.00004 1.91389 A59 1.90696 0.00000 0.00002 0.00005 0.00007 1.90703 A60 1.85772 0.00000 -0.00006 0.00003 -0.00002 1.85769 A61 1.96826 0.00000 -0.00005 -0.00004 -0.00009 1.96818 A62 1.90866 0.00000 0.00002 0.00009 0.00011 1.90877 A63 1.91076 0.00000 -0.00005 0.00002 -0.00003 1.91073 A64 1.90996 -0.00001 0.00005 -0.00008 -0.00003 1.90993 A65 1.90856 0.00000 0.00007 0.00001 0.00007 1.90863 A66 1.85414 0.00000 -0.00003 0.00001 -0.00003 1.85411 D1 -1.01793 0.00000 0.00005 0.00011 0.00016 -1.01776 D2 1.11143 -0.00001 0.00009 0.00003 0.00012 1.11155 D3 3.13624 -0.00001 0.00000 0.00013 0.00013 3.13637 D4 1.09412 0.00000 0.00008 0.00003 0.00011 1.09423 D5 -3.05971 -0.00001 0.00012 -0.00005 0.00007 -3.05964 D6 -1.03490 0.00000 0.00003 0.00004 0.00007 -1.03483 D7 3.13466 0.00000 0.00010 -0.00001 0.00009 3.13475 D8 -1.01917 -0.00001 0.00014 -0.00009 0.00005 -1.01911 D9 1.00564 0.00000 0.00005 0.00001 0.00006 1.00570 D10 0.87609 0.00000 0.00006 -0.00021 -0.00015 0.87594 D11 -1.35711 0.00001 0.00018 -0.00018 0.00001 -1.35711 D12 2.57136 0.00002 0.00010 -0.00007 0.00003 2.57139 D13 -1.23151 0.00000 0.00006 -0.00017 -0.00011 -1.23163 D14 2.81846 0.00000 0.00018 -0.00013 0.00005 2.81851 D15 0.46375 0.00001 0.00010 -0.00003 0.00007 0.46382 D16 3.00154 0.00000 0.00002 -0.00013 -0.00011 3.00142 D17 0.76833 0.00000 0.00014 -0.00010 0.00004 0.76837 D18 -1.58639 0.00001 0.00006 0.00001 0.00007 -1.58632 D19 1.00664 0.00000 0.00001 0.00030 0.00030 1.00694 D20 -3.14069 -0.00001 0.00006 0.00008 0.00013 -3.14056 D21 -1.11084 -0.00001 0.00003 0.00016 0.00019 -1.11065 D22 -1.12197 0.00000 0.00000 0.00024 0.00024 -1.12173 D23 1.01389 -0.00001 0.00005 0.00002 0.00007 1.01396 D24 3.04374 -0.00001 0.00003 0.00011 0.00013 3.04387 D25 3.13690 0.00000 -0.00003 0.00031 0.00028 3.13719 D26 -1.01043 0.00000 0.00003 0.00009 0.00011 -1.01031 D27 1.01943 0.00000 0.00000 0.00017 0.00017 1.01960 D28 -0.82222 -0.00002 -0.00023 -0.00064 -0.00087 -0.82308 D29 1.28041 0.00000 -0.00029 -0.00070 -0.00100 1.27941 D30 -2.96028 -0.00001 -0.00028 -0.00082 -0.00109 -2.96138 D31 -2.95963 -0.00001 -0.00033 -0.00045 -0.00078 -2.96041 D32 -0.85700 0.00000 -0.00040 -0.00051 -0.00091 -0.85791 D33 1.18549 -0.00001 -0.00038 -0.00062 -0.00101 1.18449 D34 1.29889 -0.00001 -0.00024 -0.00054 -0.00078 1.29811 D35 -2.88167 0.00001 -0.00030 -0.00061 -0.00091 -2.88258 D36 -0.83917 -0.00001 -0.00029 -0.00072 -0.00101 -0.84018 D37 0.79382 0.00001 0.00025 0.00045 0.00070 0.79451 D38 -2.07676 0.00001 0.00014 0.00014 0.00028 -2.07648 D39 -1.30720 0.00001 0.00034 0.00066 0.00101 -1.30620 D40 2.10541 0.00001 0.00023 0.00036 0.00059 2.10600 D41 2.91439 0.00001 0.00036 0.00058 0.00095 2.91533 D42 0.04381 0.00001 0.00025 0.00028 0.00053 0.04434 D43 -0.85364 0.00000 -0.00018 0.00003 -0.00015 -0.85379 D44 1.34485 0.00000 -0.00010 -0.00007 -0.00017 1.34469 D45 -2.97538 -0.00001 -0.00011 -0.00020 -0.00031 -2.97569 D46 2.12166 0.00001 -0.00005 0.00027 0.00022 2.12188 D47 -1.96303 0.00001 0.00003 0.00018 0.00020 -1.96283 D48 -0.00009 0.00000 0.00001 0.00005 0.00006 -0.00003 D49 2.91350 -0.00001 0.00006 0.00016 0.00022 2.91372 D50 -0.00016 0.00000 0.00017 0.00000 0.00017 0.00001 D51 0.00009 0.00000 -0.00001 -0.00005 -0.00006 0.00003 D52 -2.91358 0.00001 0.00010 -0.00021 -0.00011 -2.91369 D53 0.00028 0.00000 0.00000 -0.00012 -0.00012 0.00016 D54 -1.93178 -0.00001 -0.00004 -0.00017 -0.00022 -1.93200 D55 2.34700 -0.00001 0.00006 -0.00014 -0.00008 2.34692 D56 1.93214 0.00000 0.00003 0.00001 0.00004 1.93218 D57 0.00007 0.00000 -0.00001 -0.00004 -0.00005 0.00002 D58 -2.00433 0.00000 0.00009 -0.00001 0.00009 -2.00425 D59 -2.34647 0.00000 -0.00016 -0.00001 -0.00017 -2.34664 D60 2.00466 0.00000 -0.00020 -0.00007 -0.00027 2.00439 D61 0.00025 0.00000 -0.00010 -0.00003 -0.00013 0.00012 D62 -2.57133 -0.00001 -0.00010 0.00002 -0.00009 -2.57141 D63 -0.87590 0.00000 -0.00008 0.00010 0.00002 -0.87588 D64 1.35728 -0.00001 -0.00015 0.00001 -0.00014 1.35714 D65 -0.46371 -0.00001 -0.00014 0.00000 -0.00015 -0.46386 D66 1.23172 0.00000 -0.00012 0.00007 -0.00004 1.23167 D67 -2.81830 0.00000 -0.00019 -0.00001 -0.00020 -2.81850 D68 1.58645 -0.00001 -0.00014 -0.00003 -0.00016 1.58629 D69 -3.00131 0.00000 -0.00011 0.00005 -0.00006 -3.00136 D70 -0.76813 0.00000 -0.00018 -0.00003 -0.00021 -0.76835 D71 1.01781 0.00000 -0.00005 -0.00006 -0.00011 1.01769 D72 -1.11152 0.00001 -0.00010 0.00001 -0.00009 -1.11162 D73 -3.13634 0.00001 -0.00004 -0.00006 -0.00010 -3.13644 D74 -1.09424 0.00000 -0.00005 -0.00001 -0.00007 -1.09430 D75 3.05962 0.00000 -0.00010 0.00005 -0.00005 3.05957 D76 1.03481 0.00000 -0.00004 -0.00002 -0.00006 1.03475 D77 -3.13475 0.00000 -0.00006 0.00001 -0.00005 -3.13480 D78 1.01910 0.00000 -0.00010 0.00008 -0.00003 1.01908 D79 -1.00571 0.00000 -0.00004 0.00001 -0.00004 -1.00574 D80 -0.00009 0.00000 0.00001 0.00005 0.00006 -0.00003 D81 2.97545 0.00000 0.00000 0.00025 0.00025 2.97569 D82 -2.12194 -0.00001 0.00012 -0.00015 -0.00004 -2.12198 D83 0.85359 -0.00001 0.00011 0.00004 0.00015 0.85374 D84 1.96266 0.00000 0.00007 -0.00002 0.00005 1.96271 D85 -1.34499 0.00000 0.00006 0.00018 0.00024 -1.34475 D86 2.07686 -0.00001 -0.00024 -0.00015 -0.00039 2.07647 D87 -2.10542 -0.00001 -0.00034 -0.00028 -0.00062 -2.10604 D88 -0.04377 -0.00001 -0.00037 -0.00024 -0.00060 -0.04437 D89 -0.79403 -0.00001 -0.00014 -0.00039 -0.00052 -0.79455 D90 1.30688 -0.00001 -0.00024 -0.00052 -0.00076 1.30612 D91 -2.91466 -0.00001 -0.00026 -0.00047 -0.00074 -2.91540 D92 0.82260 0.00001 0.00014 0.00049 0.00063 0.82323 D93 2.96004 0.00001 0.00020 0.00031 0.00052 2.96055 D94 -1.29848 0.00001 0.00011 0.00041 0.00052 -1.29796 D95 -1.27996 0.00000 0.00021 0.00052 0.00073 -1.27923 D96 0.85748 0.00000 0.00027 0.00034 0.00061 0.85809 D97 2.88215 0.00000 0.00018 0.00044 0.00062 2.88276 D98 2.96073 0.00001 0.00021 0.00062 0.00082 2.96156 D99 -1.18502 0.00000 0.00027 0.00044 0.00071 -1.18431 D100 0.83965 0.00000 0.00018 0.00053 0.00071 0.84036 D101 -1.00685 0.00000 0.00005 -0.00021 -0.00015 -1.00700 D102 1.12175 0.00000 0.00008 -0.00017 -0.00009 1.12166 D103 -3.13714 0.00000 0.00011 -0.00021 -0.00010 -3.13724 D104 3.14046 0.00001 0.00006 -0.00001 0.00005 3.14051 D105 -1.01413 0.00001 0.00008 0.00002 0.00011 -1.01402 D106 1.01018 0.00000 0.00011 -0.00001 0.00010 1.01027 D107 1.11057 0.00001 0.00008 -0.00007 0.00001 1.11058 D108 -3.04402 0.00001 0.00010 -0.00003 0.00007 -3.04394 D109 -1.01971 0.00000 0.00013 -0.00007 0.00006 -1.01965 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002529 0.001800 NO RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-1.364003D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.110367 -0.454853 -0.916919 2 6 0 -1.738420 -0.111401 -1.531053 3 6 0 -1.354022 1.367772 -1.341486 4 6 0 -1.323508 1.795560 0.144490 5 6 0 -2.555142 1.303891 0.782714 6 6 0 -3.084485 -0.125639 0.570591 7 1 0 -0.366733 1.556881 -1.799856 8 1 0 -0.961210 -0.755036 -1.076215 9 1 0 -1.746764 -0.352475 -2.610064 10 1 0 -3.906932 0.124249 -1.425377 11 1 0 -3.349939 -1.519900 -1.080667 12 1 0 -0.432183 1.367158 0.647018 13 1 0 -1.227258 2.895043 0.225247 14 1 0 -2.548636 -0.902840 1.139456 15 1 0 -2.078576 2.005897 -1.883612 16 6 0 -5.701740 0.541577 0.576569 17 6 0 -4.381265 0.373098 1.317933 18 6 0 -3.659113 1.728489 1.418905 19 6 0 -4.333447 2.953040 1.879020 20 6 0 -5.702265 3.039873 1.164272 21 6 0 -6.483542 1.713333 1.203569 22 1 0 -4.530305 -0.140610 2.281639 23 1 0 -5.517017 0.743164 -0.497514 24 1 0 -6.298550 -0.386085 0.618850 25 1 0 -4.477945 2.922897 2.978453 26 1 0 -3.733044 3.858667 1.669268 27 1 0 -6.307821 3.841605 1.623763 28 1 0 -5.538249 3.336167 0.110052 29 1 0 -6.736833 1.466094 2.252337 30 1 0 -7.446214 1.839198 0.674544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541868 0.000000 3 C 2.566509 1.540017 0.000000 4 C 3.063300 2.572178 1.546628 0.000000 5 C 2.508028 2.832597 2.441105 1.471730 0.000000 6 C 1.523725 2.495797 2.980069 2.640758 1.539076 7 H 3.514851 2.176453 1.104810 2.180108 3.394526 8 H 2.175858 1.106888 2.175083 2.850775 3.199284 9 H 2.176382 1.105645 2.173197 3.518631 3.861083 10 H 1.108335 2.183837 2.840905 3.454250 2.845093 11 H 1.103872 2.187169 3.519994 4.074273 3.475296 12 H 3.596983 2.938773 2.191787 1.109290 2.128232 13 H 4.009045 3.519174 2.191638 1.106639 2.146115 14 H 2.178282 2.900766 3.569013 3.126060 2.235390 15 H 2.838024 2.173237 1.107287 2.174297 2.798075 16 C 3.152554 4.536117 4.823297 4.574722 3.244179 17 C 2.700972 3.916132 4.150432 3.570748 2.118386 18 C 3.244099 3.971966 3.614321 2.661518 1.343047 19 C 4.574597 5.268166 4.664945 3.661705 2.661569 20 C 4.823111 5.736495 5.289798 4.664953 3.614361 21 C 4.536057 5.772694 5.736610 5.268241 3.972039 22 H 3.513651 4.725685 5.048864 4.312737 2.869605 23 H 2.720866 4.009524 4.293362 4.370952 3.275073 24 H 3.539467 5.048992 5.600651 5.453038 4.110471 25 H 5.334171 6.086675 5.553303 4.387790 3.337607 26 H 5.067795 5.475585 4.574817 3.519549 2.949629 27 H 5.927759 6.816050 6.281136 5.587300 4.607597 28 H 4.617479 5.386804 4.846576 4.487616 3.671722 29 H 5.185120 6.464260 6.473012 5.818561 4.435385 30 H 5.157034 6.422492 6.434394 6.145762 4.921467 6 7 8 9 10 6 C 0.000000 7 H 3.979456 0.000000 8 H 2.759784 2.494398 0.000000 9 H 3.457965 2.491297 1.769702 0.000000 10 H 2.173190 3.837406 3.093920 2.509398 0.000000 11 H 2.177403 4.345496 2.508199 2.504418 1.769829 12 H 3.044501 2.455091 2.784440 3.910734 4.232437 13 H 3.562733 2.575311 3.884284 4.342263 4.193151 14 H 1.102172 4.410270 2.729645 3.873604 3.078677 15 H 3.402706 1.771733 3.085961 2.489930 2.663356 16 C 2.700970 5.927946 5.185126 5.157112 2.720898 17 C 1.577624 5.219044 4.324512 4.784999 2.795115 18 C 2.118401 4.607563 4.435336 4.921390 3.274895 19 C 3.570736 5.587326 5.818525 6.145668 4.370700 20 C 4.150385 6.281181 6.472922 6.434254 4.293060 21 C 3.916129 6.816187 6.464241 6.422494 4.009422 22 H 2.240158 6.072513 4.938739 5.632207 3.768383 23 H 2.795153 5.374352 4.830619 4.458487 1.958662 24 H 3.224961 6.694155 5.612180 5.580840 3.187341 25 H 4.127118 6.449830 6.506531 7.029860 5.249019 26 H 4.183589 5.353980 6.042103 6.323900 4.853138 27 H 5.219012 7.227562 7.550181 7.504588 5.374035 28 H 4.268156 5.792943 6.252556 5.948149 3.916012 29 H 4.324526 7.550277 7.026414 7.200759 4.830576 30 H 4.784984 7.504760 7.200728 6.933673 4.458389 11 12 13 14 15 11 H 0.000000 12 H 4.453459 0.000000 13 H 5.069803 1.773265 0.000000 14 H 2.439630 3.142413 4.123800 0.000000 15 H 3.833058 3.085885 2.441846 4.221451 0.000000 16 C 3.539363 5.334303 5.067862 3.513581 4.617796 17 C 3.224959 4.127170 4.183531 2.240179 4.268290 18 C 4.110411 3.337581 2.949506 2.869694 3.671739 19 C 5.452910 4.387792 3.519480 4.312809 4.487641 20 C 5.600421 5.553314 4.574761 5.048859 4.846630 21 C 5.048861 6.086751 5.475589 4.725670 5.387022 22 H 3.821100 4.662613 4.934983 2.410931 5.288458 23 H 3.187123 5.249273 4.853350 3.768327 3.916458 24 H 3.587228 6.122819 6.052993 3.820985 5.458212 25 H 6.122687 4.921799 4.260033 4.662661 5.498866 26 H 6.052925 4.260083 3.048399 4.935126 4.335087 27 H 6.693933 6.449809 5.353872 6.072543 5.792927 28 H 5.457829 5.498840 4.335032 5.288349 4.208759 29 H 5.612141 6.506570 6.042053 4.938760 6.252745 30 H 5.580661 7.029951 6.323930 5.632157 5.948402 16 17 18 19 20 16 C 0.000000 17 C 1.523700 0.000000 18 C 2.508110 1.539085 0.000000 19 C 3.063293 2.640683 1.471719 0.000000 20 C 2.566491 2.979990 2.441114 1.546631 0.000000 21 C 1.541867 2.495772 2.832667 2.572163 1.540015 22 H 2.178280 1.102197 2.235357 3.125945 3.568959 23 H 1.108339 2.173185 2.845231 3.454318 2.840902 24 H 1.103869 2.177397 3.475362 4.074238 3.519975 25 H 3.596861 3.044363 2.128212 1.109297 2.191779 26 H 4.009095 3.562698 2.146114 1.106634 2.191638 27 H 3.514845 3.979408 3.394536 2.180104 1.104809 28 H 2.837975 3.402553 2.798013 2.174300 1.107281 29 H 2.175855 2.759792 3.199347 2.850726 2.175085 30 H 2.176375 3.457935 3.861148 3.518626 2.173203 21 22 23 24 25 21 C 0.000000 22 H 2.900772 0.000000 23 H 2.183823 3.078693 0.000000 24 H 2.187161 2.439634 1.769821 0.000000 25 H 2.938653 3.142192 4.232406 4.453279 0.000000 26 H 3.519172 4.123693 4.193312 5.069824 1.773275 27 H 2.176462 4.410261 3.837385 4.345492 2.455128 28 H 2.173235 4.221341 2.663317 3.833027 3.085897 29 H 1.106887 2.729674 3.093907 2.508174 2.784259 30 H 1.105643 3.873618 2.509345 2.504420 3.910629 26 27 28 29 30 26 H 0.000000 27 H 2.575235 0.000000 28 H 2.441910 1.771730 0.000000 29 H 3.884214 2.494436 3.085962 0.000000 30 H 4.342276 2.491303 2.489960 1.769706 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.576212 -1.471319 -0.202010 2 6 0 2.886317 -0.694759 -0.442711 3 6 0 2.644948 0.777648 -0.824036 4 6 0 1.830895 1.549059 0.240999 5 6 0 0.671566 0.721744 0.611803 6 6 0 0.788784 -0.784228 0.906863 7 1 0 3.613862 1.283478 -0.985120 8 1 0 3.513172 -0.741172 0.468386 9 1 0 3.466794 -1.190089 -1.242803 10 1 0 0.979245 -1.502544 -1.135317 11 1 0 1.793499 -2.521077 0.061293 12 1 0 2.460930 1.750017 1.131614 13 1 0 1.524226 2.537077 -0.151971 14 1 0 1.205443 -1.026888 1.897971 15 1 0 2.104466 0.821120 -1.789477 16 6 0 -1.576341 -1.471316 -0.201889 17 6 0 -0.788840 -0.784150 0.906852 18 6 0 -0.671480 0.721814 0.611758 19 6 0 -1.830810 1.549100 0.240934 20 6 0 -2.644850 0.777684 -0.824113 21 6 0 -2.886377 -0.694665 -0.442671 22 1 0 -1.205489 -1.026660 1.898028 23 1 0 -0.979417 -1.502725 -1.135222 24 1 0 -1.793728 -2.521018 0.061541 25 1 0 -2.460869 1.750012 1.131552 26 1 0 -1.524173 2.537129 -0.152018 27 1 0 -3.613700 1.283599 -0.985307 28 1 0 -2.104292 0.821027 -1.789509 29 1 0 -3.513242 -0.740946 0.468425 30 1 0 -3.466879 -1.190015 -1.242728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7630299 0.6992560 0.5900932 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.1724931652 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\product_initial_minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000062 -0.000001 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.556985788643E-02 A.U. after 8 cycles NFock= 7 Conv=0.44D-08 -V/T= 1.0001 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 0.000012173 -0.000012063 -0.000000311 2 6 -0.000018044 -0.000015862 -0.000003111 3 6 -0.000022691 0.000032529 -0.000011664 4 6 -0.000022707 -0.000018217 -0.000002092 5 6 -0.000008932 0.000033973 0.000010973 6 6 0.000027339 -0.000001200 -0.000005746 7 1 0.000010895 0.000003007 -0.000003916 8 1 0.000003784 -0.000000400 0.000003277 9 1 -0.000000719 -0.000003434 0.000006473 10 1 -0.000003988 0.000005524 -0.000000642 11 1 0.000000357 0.000009632 -0.000002135 12 1 0.000005528 -0.000005847 0.000002267 13 1 0.000001171 -0.000001091 0.000003310 14 1 0.000000595 -0.000005488 -0.000005593 15 1 0.000015578 -0.000013908 0.000008531 16 6 -0.000015413 0.000004331 0.000005607 17 6 -0.000001915 -0.000000968 0.000035030 18 6 0.000015191 0.000001471 -0.000015123 19 6 -0.000002167 -0.000017568 -0.000009899 20 6 0.000017517 0.000016974 -0.000030075 21 6 -0.000004697 -0.000020371 -0.000010610 22 1 -0.000009258 0.000000186 -0.000008992 23 1 0.000005367 0.000001565 -0.000004282 24 1 0.000003500 0.000005856 -0.000002975 25 1 -0.000001880 -0.000000666 0.000005595 26 1 0.000002638 0.000000470 0.000002801 27 1 -0.000006158 0.000008850 0.000005440 28 1 -0.000005651 -0.000004570 0.000018436 29 1 0.000000288 0.000001305 0.000005155 30 1 0.000002302 -0.000004022 0.000004269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035030 RMS 0.000011532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022385 RMS 0.000004598 Search for a local minimum. Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -1.59D-07 DEPred=-1.36D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 4.51D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00249 0.00753 0.00780 0.00829 0.00917 Eigenvalues --- 0.00987 0.01405 0.01478 0.02409 0.02664 Eigenvalues --- 0.02707 0.03175 0.03320 0.04171 0.04276 Eigenvalues --- 0.04474 0.04486 0.04575 0.04792 0.04983 Eigenvalues --- 0.05002 0.05211 0.05489 0.05792 0.05861 Eigenvalues --- 0.06104 0.06141 0.06516 0.07014 0.07700 Eigenvalues --- 0.07914 0.07971 0.07981 0.08039 0.08448 Eigenvalues --- 0.08467 0.08484 0.08489 0.08511 0.08692 Eigenvalues --- 0.08934 0.09429 0.10287 0.11573 0.12249 Eigenvalues --- 0.12258 0.12328 0.14629 0.15396 0.17574 Eigenvalues --- 0.18890 0.21011 0.25873 0.27013 0.29113 Eigenvalues --- 0.29426 0.29521 0.29594 0.30185 0.30571 Eigenvalues --- 0.30773 0.30898 0.31227 0.31328 0.31374 Eigenvalues --- 0.31385 0.31386 0.31387 0.31388 0.31392 Eigenvalues --- 0.31416 0.31452 0.31465 0.31466 0.31468 Eigenvalues --- 0.31471 0.31486 0.32249 0.32320 0.32964 Eigenvalues --- 0.33332 0.38001 0.41912 0.64925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.05981576D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14625 -0.09386 -0.09578 0.04718 -0.00379 Iteration 1 RMS(Cart)= 0.00017242 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91371 -0.00002 -0.00003 -0.00001 -0.00004 2.91367 R2 2.87942 0.00000 -0.00002 0.00003 0.00001 2.87943 R3 2.09445 0.00001 0.00001 0.00002 0.00003 2.09448 R4 2.08602 -0.00001 0.00000 -0.00002 -0.00003 2.08599 R5 2.91021 0.00001 -0.00002 0.00007 0.00005 2.91026 R6 2.09171 0.00000 0.00000 0.00001 0.00001 2.09173 R7 2.08937 -0.00001 -0.00002 0.00000 -0.00002 2.08934 R8 2.92270 0.00000 -0.00002 0.00003 0.00001 2.92272 R9 2.08779 0.00001 0.00000 0.00004 0.00004 2.08782 R10 2.09247 -0.00002 -0.00004 -0.00005 -0.00009 2.09238 R11 2.78117 -0.00002 -0.00002 -0.00002 -0.00004 2.78112 R12 2.09625 0.00001 0.00002 0.00002 0.00004 2.09629 R13 2.09124 0.00000 0.00000 -0.00001 0.00000 2.09124 R14 2.90843 0.00000 0.00002 0.00002 0.00004 2.90847 R15 2.53799 -0.00001 0.00000 -0.00004 -0.00003 2.53796 R16 2.08280 0.00000 -0.00002 0.00000 -0.00002 2.08278 R17 2.98128 0.00001 -0.00005 0.00006 0.00001 2.98129 R18 2.87938 0.00001 0.00000 0.00003 0.00003 2.87941 R19 2.91371 -0.00001 -0.00003 0.00000 -0.00003 2.91368 R20 2.09446 0.00001 0.00001 0.00001 0.00003 2.09448 R21 2.08601 -0.00001 -0.00001 -0.00002 -0.00003 2.08598 R22 2.90845 0.00000 0.00004 0.00000 0.00003 2.90848 R23 2.08285 -0.00001 -0.00003 -0.00002 -0.00005 2.08280 R24 2.78115 -0.00001 -0.00002 0.00000 -0.00002 2.78113 R25 2.92271 0.00000 -0.00002 0.00003 0.00001 2.92271 R26 2.09627 0.00001 0.00003 0.00001 0.00004 2.09630 R27 2.09124 0.00000 0.00001 0.00000 0.00001 2.09124 R28 2.91021 0.00002 -0.00002 0.00007 0.00005 2.91026 R29 2.08779 0.00001 0.00001 0.00003 0.00004 2.08783 R30 2.09246 -0.00002 -0.00004 -0.00004 -0.00008 2.09238 R31 2.09171 0.00000 -0.00001 0.00001 0.00001 2.09172 R32 2.08936 0.00000 -0.00002 0.00000 -0.00002 2.08934 A1 1.90244 0.00000 0.00000 0.00002 0.00002 1.90246 A2 1.91812 0.00000 0.00000 -0.00002 -0.00002 1.91811 A3 1.92724 0.00000 -0.00001 0.00001 0.00000 1.92724 A4 1.92535 0.00000 -0.00003 -0.00001 -0.00005 1.92531 A5 1.93581 0.00000 0.00002 0.00002 0.00004 1.93585 A6 1.85468 0.00000 0.00001 -0.00001 0.00000 1.85468 A7 1.96819 0.00000 -0.00001 -0.00002 -0.00003 1.96817 A8 1.90878 0.00000 0.00004 -0.00003 0.00001 1.90879 A9 1.91073 0.00000 -0.00002 0.00001 -0.00001 1.91073 A10 1.90992 0.00000 -0.00004 0.00001 -0.00004 1.90989 A11 1.90862 0.00000 0.00003 0.00003 0.00007 1.90869 A12 1.85410 0.00000 0.00000 -0.00001 -0.00001 1.85409 A13 1.97019 -0.00001 -0.00006 -0.00005 -0.00011 1.97008 A14 1.91388 0.00000 -0.00001 0.00003 0.00002 1.91389 A15 1.90703 0.00000 0.00004 0.00001 0.00005 1.90707 A16 1.91096 0.00000 -0.00004 0.00002 -0.00002 1.91094 A17 1.90065 0.00000 0.00008 0.00000 0.00008 1.90073 A18 1.85769 0.00000 0.00000 -0.00001 0.00000 1.85769 A19 1.88361 0.00001 0.00006 -0.00001 0.00005 1.88366 A20 1.92227 0.00000 -0.00009 0.00001 -0.00008 1.92219 A21 1.92478 0.00000 0.00004 0.00001 0.00004 1.92482 A22 1.92512 0.00000 0.00002 -0.00003 -0.00001 1.92511 A23 1.95310 0.00000 -0.00003 0.00003 0.00000 1.95310 A24 1.85537 0.00000 0.00000 -0.00001 -0.00001 1.85537 A25 2.13928 -0.00001 -0.00006 -0.00006 -0.00012 2.13916 A26 2.47785 0.00001 0.00007 0.00004 0.00011 2.47797 A27 1.64709 0.00000 -0.00001 0.00002 0.00000 1.64709 A28 1.91885 0.00000 -0.00002 -0.00001 -0.00003 1.91882 A29 1.93881 -0.00001 0.00002 0.00001 0.00003 1.93884 A30 2.11390 0.00000 -0.00003 -0.00010 -0.00013 2.11377 A31 2.00052 0.00000 0.00002 0.00005 0.00007 2.00059 A32 1.49451 -0.00001 0.00002 -0.00002 -0.00001 1.49451 A33 1.95849 0.00000 -0.00001 0.00007 0.00006 1.95855 A34 1.90244 0.00000 0.00002 0.00001 0.00003 1.90247 A35 1.92537 0.00000 -0.00003 -0.00003 -0.00006 1.92531 A36 1.93583 0.00000 0.00001 0.00001 0.00001 1.93585 A37 1.91810 0.00000 -0.00001 0.00001 -0.00001 1.91810 A38 1.92723 0.00000 0.00001 0.00001 0.00002 1.92725 A39 1.85467 0.00000 0.00001 -0.00001 0.00000 1.85467 A40 2.11393 0.00000 -0.00004 -0.00009 -0.00013 2.11380 A41 1.49452 0.00000 0.00000 -0.00001 -0.00001 1.49451 A42 1.95843 0.00000 0.00003 0.00007 0.00010 1.95853 A43 1.91896 0.00000 -0.00003 -0.00005 -0.00008 1.91888 A44 1.93882 0.00000 0.00000 0.00001 0.00001 1.93883 A45 2.00043 0.00000 0.00005 0.00006 0.00011 2.00053 A46 1.64707 0.00001 0.00000 0.00001 0.00001 1.64708 A47 2.47799 0.00000 0.00004 0.00000 0.00004 2.47803 A48 2.13918 0.00000 -0.00005 -0.00002 -0.00007 2.13911 A49 1.88362 0.00001 0.00006 -0.00002 0.00004 1.88367 A50 1.92510 0.00000 0.00002 -0.00002 0.00000 1.92509 A51 1.95311 0.00000 -0.00003 0.00003 0.00000 1.95311 A52 1.92225 0.00000 -0.00008 0.00002 -0.00006 1.92219 A53 1.92478 0.00000 0.00003 0.00001 0.00004 1.92481 A54 1.85539 0.00000 0.00000 -0.00002 -0.00002 1.85537 A55 1.97017 -0.00001 -0.00005 -0.00005 -0.00009 1.97008 A56 1.91095 0.00000 -0.00005 0.00003 -0.00002 1.91093 A57 1.90066 0.00000 0.00008 0.00000 0.00008 1.90074 A58 1.91389 0.00000 -0.00001 0.00002 0.00001 1.91390 A59 1.90703 0.00000 0.00003 0.00000 0.00004 1.90707 A60 1.85769 0.00000 0.00001 -0.00001 0.00000 1.85769 A61 1.96818 0.00000 -0.00002 0.00000 -0.00002 1.96815 A62 1.90877 0.00000 0.00004 -0.00002 0.00002 1.90879 A63 1.91073 0.00000 -0.00002 0.00001 0.00000 1.91073 A64 1.90993 0.00000 -0.00003 0.00000 -0.00004 1.90989 A65 1.90863 0.00000 0.00003 0.00002 0.00006 1.90869 A66 1.85411 0.00000 0.00000 -0.00001 -0.00001 1.85410 D1 -1.01776 0.00000 -0.00007 0.00002 -0.00005 -1.01781 D2 1.11155 0.00000 -0.00011 0.00000 -0.00010 1.11145 D3 3.13637 0.00000 -0.00010 -0.00001 -0.00011 3.13626 D4 1.09423 0.00000 -0.00011 0.00001 -0.00010 1.09412 D5 -3.05964 0.00000 -0.00014 -0.00002 -0.00016 -3.05980 D6 -1.03483 0.00000 -0.00013 -0.00003 -0.00016 -1.03499 D7 3.13475 0.00000 -0.00010 -0.00002 -0.00011 3.13464 D8 -1.01911 0.00000 -0.00013 -0.00004 -0.00017 -1.01928 D9 1.00570 0.00000 -0.00012 -0.00005 -0.00018 1.00552 D10 0.87594 0.00001 0.00006 0.00001 0.00007 0.87601 D11 -1.35711 0.00000 0.00003 -0.00005 -0.00002 -1.35713 D12 2.57139 0.00000 0.00006 -0.00007 -0.00001 2.57137 D13 -1.23163 0.00000 0.00007 0.00003 0.00010 -1.23152 D14 2.81851 0.00000 0.00004 -0.00003 0.00001 2.81852 D15 0.46382 0.00000 0.00007 -0.00005 0.00002 0.46384 D16 3.00142 0.00000 0.00006 0.00004 0.00011 3.00153 D17 0.76837 0.00000 0.00003 -0.00002 0.00002 0.76839 D18 -1.58632 0.00000 0.00006 -0.00004 0.00003 -1.58629 D19 1.00694 0.00000 0.00003 0.00004 0.00007 1.00701 D20 -3.14056 0.00000 -0.00008 0.00005 -0.00003 -3.14058 D21 -1.11065 0.00000 -0.00006 0.00006 0.00000 -1.11064 D22 -1.12173 0.00000 0.00001 0.00008 0.00009 -1.12164 D23 1.01396 0.00000 -0.00009 0.00009 0.00000 1.01396 D24 3.04387 0.00000 -0.00007 0.00010 0.00003 3.04390 D25 3.13719 0.00000 0.00002 0.00006 0.00009 3.13727 D26 -1.01031 0.00000 -0.00008 0.00008 -0.00001 -1.01032 D27 1.01960 0.00000 -0.00007 0.00009 0.00002 1.01962 D28 -0.82308 0.00000 -0.00004 -0.00015 -0.00019 -0.82328 D29 1.27941 0.00000 -0.00003 -0.00019 -0.00022 1.27919 D30 -2.96138 0.00000 -0.00006 -0.00019 -0.00025 -2.96163 D31 -2.96041 0.00000 0.00005 -0.00017 -0.00012 -2.96053 D32 -0.85791 0.00000 0.00006 -0.00021 -0.00015 -0.85806 D33 1.18449 0.00000 0.00003 -0.00021 -0.00018 1.18431 D34 1.29811 0.00000 0.00002 -0.00018 -0.00015 1.29796 D35 -2.88258 0.00000 0.00003 -0.00021 -0.00018 -2.88276 D36 -0.84018 0.00000 0.00000 -0.00021 -0.00021 -0.84040 D37 0.79451 0.00000 0.00003 0.00019 0.00023 0.79474 D38 -2.07648 0.00001 0.00010 0.00018 0.00028 -2.07620 D39 -1.30620 0.00000 0.00009 0.00021 0.00030 -1.30590 D40 2.10600 0.00000 0.00016 0.00019 0.00035 2.10635 D41 2.91533 0.00000 0.00010 0.00022 0.00031 2.91565 D42 0.04434 0.00001 0.00016 0.00020 0.00037 0.04471 D43 -0.85379 0.00000 -0.00001 -0.00011 -0.00012 -0.85391 D44 1.34469 0.00000 0.00002 -0.00007 -0.00005 1.34464 D45 -2.97569 0.00000 0.00002 0.00001 0.00003 -2.97567 D46 2.12188 0.00000 -0.00004 -0.00009 -0.00013 2.12175 D47 -1.96283 0.00000 -0.00001 -0.00005 -0.00006 -1.96289 D48 -0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00001 D49 2.91372 0.00000 -0.00006 -0.00002 -0.00008 2.91364 D50 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 D51 0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00001 D52 -2.91369 0.00000 0.00008 -0.00001 0.00007 -2.91362 D53 0.00016 0.00000 -0.00003 -0.00005 -0.00008 0.00008 D54 -1.93200 0.00000 0.00002 0.00002 0.00004 -1.93196 D55 2.34692 -0.00001 -0.00004 -0.00005 -0.00008 2.34683 D56 1.93218 0.00000 -0.00004 -0.00009 -0.00013 1.93204 D57 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 D58 -2.00425 0.00000 -0.00005 -0.00009 -0.00014 -2.00439 D59 -2.34664 0.00000 -0.00001 -0.00004 -0.00005 -2.34669 D60 2.00439 0.00000 0.00004 0.00003 0.00007 2.00445 D61 0.00012 0.00000 -0.00002 -0.00004 -0.00006 0.00006 D62 -2.57141 0.00000 -0.00002 0.00004 0.00002 -2.57139 D63 -0.87588 0.00000 -0.00005 -0.00004 -0.00009 -0.87597 D64 1.35714 0.00000 -0.00001 0.00001 -0.00001 1.35713 D65 -0.46386 0.00000 -0.00004 0.00004 0.00000 -0.46386 D66 1.23167 0.00000 -0.00008 -0.00004 -0.00012 1.23155 D67 -2.81850 0.00000 -0.00004 0.00001 -0.00003 -2.81853 D68 1.58629 0.00000 -0.00004 0.00002 -0.00002 1.58626 D69 -3.00136 0.00000 -0.00008 -0.00006 -0.00014 -3.00150 D70 -0.76835 0.00000 -0.00004 -0.00002 -0.00005 -0.76840 D71 1.01769 0.00000 0.00007 0.00001 0.00008 1.01778 D72 -1.11162 0.00000 0.00010 0.00003 0.00013 -1.11149 D73 -3.13644 0.00000 0.00009 0.00004 0.00014 -3.13630 D74 -1.09430 0.00000 0.00011 0.00003 0.00014 -1.09417 D75 3.05957 0.00000 0.00013 0.00005 0.00018 3.05975 D76 1.03475 0.00000 0.00012 0.00007 0.00019 1.03494 D77 -3.13480 0.00000 0.00010 0.00003 0.00013 -3.13467 D78 1.01908 0.00000 0.00012 0.00005 0.00017 1.01925 D79 -1.00574 0.00000 0.00012 0.00007 0.00018 -1.00556 D80 -0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00001 D81 2.97569 0.00000 -0.00005 0.00002 -0.00003 2.97567 D82 -2.12198 0.00000 0.00004 0.00013 0.00017 -2.12180 D83 0.85374 0.00000 0.00000 0.00012 0.00012 0.85387 D84 1.96271 0.00000 0.00003 0.00011 0.00014 1.96285 D85 -1.34475 0.00000 -0.00001 0.00010 0.00009 -1.34466 D86 2.07647 0.00000 -0.00010 -0.00018 -0.00028 2.07619 D87 -2.10604 0.00000 -0.00015 -0.00018 -0.00033 -2.10636 D88 -0.04437 0.00000 -0.00016 -0.00019 -0.00035 -0.04472 D89 -0.79455 0.00000 -0.00002 -0.00016 -0.00018 -0.79474 D90 1.30612 0.00000 -0.00007 -0.00017 -0.00023 1.30589 D91 -2.91540 0.00000 -0.00008 -0.00018 -0.00026 -2.91565 D92 0.82323 0.00000 0.00003 0.00008 0.00011 0.82334 D93 2.96055 0.00000 -0.00006 0.00010 0.00004 2.96059 D94 -1.29796 0.00000 -0.00003 0.00010 0.00007 -1.29789 D95 -1.27923 0.00000 0.00002 0.00010 0.00012 -1.27911 D96 0.85809 0.00000 -0.00007 0.00012 0.00005 0.85814 D97 2.88276 0.00000 -0.00004 0.00013 0.00008 2.88285 D98 2.96156 0.00000 0.00005 0.00011 0.00016 2.96172 D99 -1.18431 0.00000 -0.00004 0.00013 0.00009 -1.18422 D100 0.84036 0.00000 -0.00001 0.00013 0.00012 0.84048 D101 -1.00700 0.00000 -0.00002 -0.00001 -0.00003 -1.00704 D102 1.12166 0.00000 -0.00001 -0.00004 -0.00005 1.12161 D103 -3.13724 0.00000 -0.00001 -0.00004 -0.00005 -3.13729 D104 3.14051 0.00000 0.00008 -0.00003 0.00005 3.14056 D105 -1.01402 0.00000 0.00010 -0.00006 0.00004 -1.01398 D106 1.01027 0.00000 0.00009 -0.00006 0.00003 1.01030 D107 1.11058 0.00000 0.00007 -0.00004 0.00003 1.11061 D108 -3.04394 0.00000 0.00008 -0.00006 0.00002 -3.04393 D109 -1.01965 0.00000 0.00008 -0.00007 0.00001 -1.01964 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000792 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-2.051570D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5419 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5237 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1083 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1039 -DE/DX = 0.0 ! ! R5 R(2,3) 1.54 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1069 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1056 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5466 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1048 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1073 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4717 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1093 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1066 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5391 -DE/DX = 0.0 ! ! R15 R(5,18) 1.343 -DE/DX = 0.0 ! ! R16 R(6,14) 1.1022 -DE/DX = 0.0 ! ! R17 R(6,17) 1.5776 -DE/DX = 0.0 ! ! R18 R(16,17) 1.5237 -DE/DX = 0.0 ! ! R19 R(16,21) 1.5419 -DE/DX = 0.0 ! ! R20 R(16,23) 1.1083 -DE/DX = 0.0 ! ! R21 R(16,24) 1.1039 -DE/DX = 0.0 ! ! R22 R(17,18) 1.5391 -DE/DX = 0.0 ! ! R23 R(17,22) 1.1022 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4717 -DE/DX = 0.0 ! ! R25 R(19,20) 1.5466 -DE/DX = 0.0 ! ! R26 R(19,25) 1.1093 -DE/DX = 0.0 ! ! R27 R(19,26) 1.1066 -DE/DX = 0.0 ! ! R28 R(20,21) 1.54 -DE/DX = 0.0 ! ! R29 R(20,27) 1.1048 -DE/DX = 0.0 ! ! R30 R(20,28) 1.1073 -DE/DX = 0.0 ! ! R31 R(21,29) 1.1069 -DE/DX = 0.0 ! ! R32 R(21,30) 1.1056 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.0018 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.9005 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.4226 -DE/DX = 0.0 ! ! A4 A(6,1,10) 110.3145 -DE/DX = 0.0 ! ! A5 A(6,1,11) 110.9137 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.2655 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7692 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.3648 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.477 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.4305 -DE/DX = 0.0 ! ! A11 A(3,2,9) 109.356 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.2322 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.8835 -DE/DX = 0.0 ! ! A14 A(2,3,7) 109.6572 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.2645 -DE/DX = 0.0 ! ! A16 A(4,3,7) 109.49 -DE/DX = 0.0 ! ! A17 A(4,3,15) 108.8995 -DE/DX = 0.0 ! ! A18 A(7,3,15) 106.4378 -DE/DX = 0.0 ! ! A19 A(3,4,5) 107.9228 -DE/DX = 0.0 ! ! A20 A(3,4,12) 110.1382 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.2816 -DE/DX = 0.0 ! ! A22 A(5,4,12) 110.3012 -DE/DX = 0.0 ! ! A23 A(5,4,13) 111.9042 -DE/DX = 0.0 ! ! A24 A(12,4,13) 106.3051 -DE/DX = 0.0 ! ! A25 A(4,5,6) 122.5717 -DE/DX = 0.0 ! ! A26 A(4,5,18) 141.9706 -DE/DX = 0.0 ! ! A27 A(6,5,18) 94.3712 -DE/DX = 0.0 ! ! A28 A(1,6,5) 109.9422 -DE/DX = 0.0 ! ! A29 A(1,6,14) 111.0859 -DE/DX = 0.0 ! ! A30 A(1,6,17) 121.1176 -DE/DX = 0.0 ! ! A31 A(5,6,14) 114.6211 -DE/DX = 0.0 ! ! A32 A(5,6,17) 85.6292 -DE/DX = 0.0 ! ! A33 A(14,6,17) 112.213 -DE/DX = 0.0 ! ! A34 A(17,16,21) 109.0015 -DE/DX = 0.0 ! ! A35 A(17,16,23) 110.3156 -DE/DX = 0.0 ! ! A36 A(17,16,24) 110.9151 -DE/DX = 0.0 ! ! A37 A(21,16,23) 109.8992 -DE/DX = 0.0 ! ! A38 A(21,16,24) 110.4223 -DE/DX = 0.0 ! ! A39 A(23,16,24) 106.2648 -DE/DX = 0.0 ! ! A40 A(6,17,16) 121.119 -DE/DX = 0.0 ! ! A41 A(6,17,18) 85.6296 -DE/DX = 0.0 ! ! A42 A(6,17,22) 112.2098 -DE/DX = 0.0 ! ! A43 A(16,17,18) 109.9483 -DE/DX = 0.0 ! ! A44 A(16,17,22) 111.086 -DE/DX = 0.0 ! ! A45 A(18,17,22) 114.616 -DE/DX = 0.0 ! ! A46 A(5,18,17) 94.3699 -DE/DX = 0.0 ! ! A47 A(5,18,19) 141.9782 -DE/DX = 0.0 ! ! A48 A(17,18,19) 122.5658 -DE/DX = 0.0 ! ! A49 A(18,19,20) 107.9237 -DE/DX = 0.0 ! ! A50 A(18,19,25) 110.2999 -DE/DX = 0.0 ! ! A51 A(18,19,26) 111.9052 -DE/DX = 0.0 ! ! A52 A(20,19,25) 110.1368 -DE/DX = 0.0 ! ! A53 A(20,19,26) 110.2816 -DE/DX = 0.0 ! ! A54 A(25,19,26) 106.3059 -DE/DX = 0.0 ! ! A55 A(19,20,21) 112.8823 -DE/DX = 0.0 ! ! A56 A(19,20,27) 109.4895 -DE/DX = 0.0 ! ! A57 A(19,20,28) 108.8998 -DE/DX = 0.0 ! ! A58 A(21,20,27) 109.658 -DE/DX = 0.0 ! ! A59 A(21,20,28) 109.2649 -DE/DX = 0.0 ! ! A60 A(27,20,28) 106.438 -DE/DX = 0.0 ! ! A61 A(16,21,20) 112.7681 -DE/DX = 0.0 ! ! A62 A(16,21,29) 109.3646 -DE/DX = 0.0 ! ! A63 A(16,21,30) 109.4767 -DE/DX = 0.0 ! ! A64 A(20,21,29) 109.4309 -DE/DX = 0.0 ! ! A65 A(20,21,30) 109.3567 -DE/DX = 0.0 ! ! A66 A(29,21,30) 106.2328 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -58.3136 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 63.6873 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) 179.7006 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 62.6946 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -175.3045 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -59.2912 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 179.6082 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -58.391 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 57.6223 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 50.1878 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -77.7565 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) 147.3296 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) -70.5669 -DE/DX = 0.0 ! ! D14 D(10,1,6,14) 161.4887 -DE/DX = 0.0 ! ! D15 D(10,1,6,17) 26.5748 -DE/DX = 0.0 ! ! D16 D(11,1,6,5) 171.9688 -DE/DX = 0.0 ! ! D17 D(11,1,6,14) 44.0245 -DE/DX = 0.0 ! ! D18 D(11,1,6,17) -90.8894 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 57.6935 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) -179.9406 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) -63.6353 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -64.2703 -DE/DX = 0.0 ! ! D23 D(8,2,3,7) 58.0956 -DE/DX = 0.0 ! ! D24 D(8,2,3,15) 174.4009 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) 179.7475 -DE/DX = 0.0 ! ! D26 D(9,2,3,7) -57.8866 -DE/DX = 0.0 ! ! D27 D(9,2,3,15) 58.4187 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -47.1593 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 73.3049 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) -169.6744 -DE/DX = 0.0 ! ! D31 D(7,3,4,5) -169.6188 -DE/DX = 0.0 ! ! D32 D(7,3,4,12) -49.1547 -DE/DX = 0.0 ! ! D33 D(7,3,4,13) 67.8661 -DE/DX = 0.0 ! ! D34 D(15,3,4,5) 74.3762 -DE/DX = 0.0 ! ! D35 D(15,3,4,12) -165.1597 -DE/DX = 0.0 ! ! D36 D(15,3,4,13) -48.1389 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 45.5222 -DE/DX = 0.0 ! ! D38 D(3,4,5,18) -118.9733 -DE/DX = 0.0 ! ! D39 D(12,4,5,6) -74.8396 -DE/DX = 0.0 ! ! D40 D(12,4,5,18) 120.6649 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 167.0362 -DE/DX = 0.0 ! ! D42 D(13,4,5,18) 2.5407 -DE/DX = 0.0 ! ! D43 D(4,5,6,1) -48.9185 -DE/DX = 0.0 ! ! D44 D(4,5,6,14) 77.0449 -DE/DX = 0.0 ! ! D45 D(4,5,6,17) -170.4947 -DE/DX = 0.0 ! ! D46 D(18,5,6,1) 121.5748 -DE/DX = 0.0 ! ! D47 D(18,5,6,14) -112.4619 -DE/DX = 0.0 ! ! D48 D(18,5,6,17) -0.0014 -DE/DX = 0.0 ! ! D49 D(4,5,18,17) 166.9441 -DE/DX = 0.0 ! ! D50 D(4,5,18,19) 0.0006 -DE/DX = 0.0 ! ! D51 D(6,5,18,17) 0.0015 -DE/DX = 0.0 ! ! D52 D(6,5,18,19) -166.942 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) 0.009 -DE/DX = 0.0 ! ! D54 D(1,6,17,18) -110.6954 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) 134.4685 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 110.7057 -DE/DX = 0.0 ! ! D57 D(5,6,17,18) 0.0013 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) -114.8348 -DE/DX = 0.0 ! ! D59 D(14,6,17,16) -134.4526 -DE/DX = 0.0 ! ! D60 D(14,6,17,18) 114.843 -DE/DX = 0.0 ! ! D61 D(14,6,17,22) 0.0069 -DE/DX = 0.0 ! ! D62 D(21,16,17,6) -147.3311 -DE/DX = 0.0 ! ! D63 D(21,16,17,18) -50.1841 -DE/DX = 0.0 ! ! D64 D(21,16,17,22) 77.7584 -DE/DX = 0.0 ! ! D65 D(23,16,17,6) -26.5774 -DE/DX = 0.0 ! ! D66 D(23,16,17,18) 70.5696 -DE/DX = 0.0 ! ! D67 D(23,16,17,22) -161.4879 -DE/DX = 0.0 ! ! D68 D(24,16,17,6) 90.8875 -DE/DX = 0.0 ! ! D69 D(24,16,17,18) -171.9654 -DE/DX = 0.0 ! ! D70 D(24,16,17,22) -44.0229 -DE/DX = 0.0 ! ! D71 D(17,16,21,20) 58.3096 -DE/DX = 0.0 ! ! D72 D(17,16,21,29) -63.6909 -DE/DX = 0.0 ! ! D73 D(17,16,21,30) -179.7046 -DE/DX = 0.0 ! ! D74 D(23,16,21,20) -62.699 -DE/DX = 0.0 ! ! D75 D(23,16,21,29) 175.3005 -DE/DX = 0.0 ! ! D76 D(23,16,21,30) 59.2868 -DE/DX = 0.0 ! ! D77 D(24,16,21,20) -179.6107 -DE/DX = 0.0 ! ! D78 D(24,16,21,29) 58.3888 -DE/DX = 0.0 ! ! D79 D(24,16,21,30) -57.6249 -DE/DX = 0.0 ! ! D80 D(6,17,18,5) -0.0014 -DE/DX = 0.0 ! ! D81 D(6,17,18,19) 170.4947 -DE/DX = 0.0 ! ! D82 D(16,17,18,5) -121.5802 -DE/DX = 0.0 ! ! D83 D(16,17,18,19) 48.9159 -DE/DX = 0.0 ! ! D84 D(22,17,18,5) 112.4551 -DE/DX = 0.0 ! ! D85 D(22,17,18,19) -77.0487 -DE/DX = 0.0 ! ! D86 D(5,18,19,20) 118.973 -DE/DX = 0.0 ! ! D87 D(5,18,19,25) -120.667 -DE/DX = 0.0 ! ! D88 D(5,18,19,26) -2.5422 -DE/DX = 0.0 ! ! D89 D(17,18,19,20) -45.5246 -DE/DX = 0.0 ! ! D90 D(17,18,19,25) 74.8354 -DE/DX = 0.0 ! ! D91 D(17,18,19,26) -167.0398 -DE/DX = 0.0 ! ! D92 D(18,19,20,21) 47.1678 -DE/DX = 0.0 ! ! D93 D(18,19,20,27) 169.6272 -DE/DX = 0.0 ! ! D94 D(18,19,20,28) -74.3676 -DE/DX = 0.0 ! ! D95 D(25,19,20,21) -73.2945 -DE/DX = 0.0 ! ! D96 D(25,19,20,27) 49.165 -DE/DX = 0.0 ! ! D97 D(25,19,20,28) 165.1701 -DE/DX = 0.0 ! ! D98 D(26,19,20,21) 169.6846 -DE/DX = 0.0 ! ! D99 D(26,19,20,27) -67.8559 -DE/DX = 0.0 ! ! D100 D(26,19,20,28) 48.1493 -DE/DX = 0.0 ! ! D101 D(19,20,21,16) -57.6971 -DE/DX = 0.0 ! ! D102 D(19,20,21,29) 64.2661 -DE/DX = 0.0 ! ! D103 D(19,20,21,30) -179.7505 -DE/DX = 0.0 ! ! D104 D(27,20,21,16) 179.9378 -DE/DX = 0.0 ! ! D105 D(27,20,21,29) -58.099 -DE/DX = 0.0 ! ! D106 D(27,20,21,30) 57.8844 -DE/DX = 0.0 ! ! D107 D(28,20,21,16) 63.6316 -DE/DX = 0.0 ! ! D108 D(28,20,21,29) -174.4052 -DE/DX = 0.0 ! ! D109 D(28,20,21,30) -58.4218 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.110367 -0.454853 -0.916919 2 6 0 -1.738420 -0.111401 -1.531053 3 6 0 -1.354022 1.367772 -1.341486 4 6 0 -1.323508 1.795560 0.144490 5 6 0 -2.555142 1.303891 0.782714 6 6 0 -3.084485 -0.125639 0.570591 7 1 0 -0.366733 1.556881 -1.799856 8 1 0 -0.961210 -0.755036 -1.076215 9 1 0 -1.746764 -0.352475 -2.610064 10 1 0 -3.906932 0.124249 -1.425377 11 1 0 -3.349939 -1.519900 -1.080667 12 1 0 -0.432183 1.367158 0.647018 13 1 0 -1.227258 2.895043 0.225247 14 1 0 -2.548636 -0.902840 1.139456 15 1 0 -2.078576 2.005897 -1.883612 16 6 0 -5.701740 0.541577 0.576569 17 6 0 -4.381265 0.373098 1.317933 18 6 0 -3.659113 1.728489 1.418905 19 6 0 -4.333447 2.953040 1.879020 20 6 0 -5.702265 3.039873 1.164272 21 6 0 -6.483542 1.713333 1.203569 22 1 0 -4.530305 -0.140610 2.281639 23 1 0 -5.517017 0.743164 -0.497514 24 1 0 -6.298550 -0.386085 0.618850 25 1 0 -4.477945 2.922897 2.978453 26 1 0 -3.733044 3.858667 1.669268 27 1 0 -6.307821 3.841605 1.623763 28 1 0 -5.538249 3.336167 0.110052 29 1 0 -6.736833 1.466094 2.252337 30 1 0 -7.446214 1.839198 0.674544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541868 0.000000 3 C 2.566509 1.540017 0.000000 4 C 3.063300 2.572178 1.546628 0.000000 5 C 2.508028 2.832597 2.441105 1.471730 0.000000 6 C 1.523725 2.495797 2.980069 2.640758 1.539076 7 H 3.514851 2.176453 1.104810 2.180108 3.394526 8 H 2.175858 1.106888 2.175083 2.850775 3.199284 9 H 2.176382 1.105645 2.173197 3.518631 3.861083 10 H 1.108335 2.183837 2.840905 3.454250 2.845093 11 H 1.103872 2.187169 3.519994 4.074273 3.475296 12 H 3.596983 2.938773 2.191787 1.109290 2.128232 13 H 4.009045 3.519174 2.191638 1.106639 2.146115 14 H 2.178282 2.900766 3.569013 3.126060 2.235390 15 H 2.838024 2.173237 1.107287 2.174297 2.798075 16 C 3.152554 4.536117 4.823297 4.574722 3.244179 17 C 2.700972 3.916132 4.150432 3.570748 2.118386 18 C 3.244099 3.971966 3.614321 2.661518 1.343047 19 C 4.574597 5.268166 4.664945 3.661705 2.661569 20 C 4.823111 5.736495 5.289798 4.664953 3.614361 21 C 4.536057 5.772694 5.736610 5.268241 3.972039 22 H 3.513651 4.725685 5.048864 4.312737 2.869605 23 H 2.720866 4.009524 4.293362 4.370952 3.275073 24 H 3.539467 5.048992 5.600651 5.453038 4.110471 25 H 5.334171 6.086675 5.553303 4.387790 3.337607 26 H 5.067795 5.475585 4.574817 3.519549 2.949629 27 H 5.927759 6.816050 6.281136 5.587300 4.607597 28 H 4.617479 5.386804 4.846576 4.487616 3.671722 29 H 5.185120 6.464260 6.473012 5.818561 4.435385 30 H 5.157034 6.422492 6.434394 6.145762 4.921467 6 7 8 9 10 6 C 0.000000 7 H 3.979456 0.000000 8 H 2.759784 2.494398 0.000000 9 H 3.457965 2.491297 1.769702 0.000000 10 H 2.173190 3.837406 3.093920 2.509398 0.000000 11 H 2.177403 4.345496 2.508199 2.504418 1.769829 12 H 3.044501 2.455091 2.784440 3.910734 4.232437 13 H 3.562733 2.575311 3.884284 4.342263 4.193151 14 H 1.102172 4.410270 2.729645 3.873604 3.078677 15 H 3.402706 1.771733 3.085961 2.489930 2.663356 16 C 2.700970 5.927946 5.185126 5.157112 2.720898 17 C 1.577624 5.219044 4.324512 4.784999 2.795115 18 C 2.118401 4.607563 4.435336 4.921390 3.274895 19 C 3.570736 5.587326 5.818525 6.145668 4.370700 20 C 4.150385 6.281181 6.472922 6.434254 4.293060 21 C 3.916129 6.816187 6.464241 6.422494 4.009422 22 H 2.240158 6.072513 4.938739 5.632207 3.768383 23 H 2.795153 5.374352 4.830619 4.458487 1.958662 24 H 3.224961 6.694155 5.612180 5.580840 3.187341 25 H 4.127118 6.449830 6.506531 7.029860 5.249019 26 H 4.183589 5.353980 6.042103 6.323900 4.853138 27 H 5.219012 7.227562 7.550181 7.504588 5.374035 28 H 4.268156 5.792943 6.252556 5.948149 3.916012 29 H 4.324526 7.550277 7.026414 7.200759 4.830576 30 H 4.784984 7.504760 7.200728 6.933673 4.458389 11 12 13 14 15 11 H 0.000000 12 H 4.453459 0.000000 13 H 5.069803 1.773265 0.000000 14 H 2.439630 3.142413 4.123800 0.000000 15 H 3.833058 3.085885 2.441846 4.221451 0.000000 16 C 3.539363 5.334303 5.067862 3.513581 4.617796 17 C 3.224959 4.127170 4.183531 2.240179 4.268290 18 C 4.110411 3.337581 2.949506 2.869694 3.671739 19 C 5.452910 4.387792 3.519480 4.312809 4.487641 20 C 5.600421 5.553314 4.574761 5.048859 4.846630 21 C 5.048861 6.086751 5.475589 4.725670 5.387022 22 H 3.821100 4.662613 4.934983 2.410931 5.288458 23 H 3.187123 5.249273 4.853350 3.768327 3.916458 24 H 3.587228 6.122819 6.052993 3.820985 5.458212 25 H 6.122687 4.921799 4.260033 4.662661 5.498866 26 H 6.052925 4.260083 3.048399 4.935126 4.335087 27 H 6.693933 6.449809 5.353872 6.072543 5.792927 28 H 5.457829 5.498840 4.335032 5.288349 4.208759 29 H 5.612141 6.506570 6.042053 4.938760 6.252745 30 H 5.580661 7.029951 6.323930 5.632157 5.948402 16 17 18 19 20 16 C 0.000000 17 C 1.523700 0.000000 18 C 2.508110 1.539085 0.000000 19 C 3.063293 2.640683 1.471719 0.000000 20 C 2.566491 2.979990 2.441114 1.546631 0.000000 21 C 1.541867 2.495772 2.832667 2.572163 1.540015 22 H 2.178280 1.102197 2.235357 3.125945 3.568959 23 H 1.108339 2.173185 2.845231 3.454318 2.840902 24 H 1.103869 2.177397 3.475362 4.074238 3.519975 25 H 3.596861 3.044363 2.128212 1.109297 2.191779 26 H 4.009095 3.562698 2.146114 1.106634 2.191638 27 H 3.514845 3.979408 3.394536 2.180104 1.104809 28 H 2.837975 3.402553 2.798013 2.174300 1.107281 29 H 2.175855 2.759792 3.199347 2.850726 2.175085 30 H 2.176375 3.457935 3.861148 3.518626 2.173203 21 22 23 24 25 21 C 0.000000 22 H 2.900772 0.000000 23 H 2.183823 3.078693 0.000000 24 H 2.187161 2.439634 1.769821 0.000000 25 H 2.938653 3.142192 4.232406 4.453279 0.000000 26 H 3.519172 4.123693 4.193312 5.069824 1.773275 27 H 2.176462 4.410261 3.837385 4.345492 2.455128 28 H 2.173235 4.221341 2.663317 3.833027 3.085897 29 H 1.106887 2.729674 3.093907 2.508174 2.784259 30 H 1.105643 3.873618 2.509345 2.504420 3.910629 26 27 28 29 30 26 H 0.000000 27 H 2.575235 0.000000 28 H 2.441910 1.771730 0.000000 29 H 3.884214 2.494436 3.085962 0.000000 30 H 4.342276 2.491303 2.489960 1.769706 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.576212 -1.471319 -0.202010 2 6 0 2.886317 -0.694759 -0.442711 3 6 0 2.644948 0.777648 -0.824036 4 6 0 1.830895 1.549059 0.240999 5 6 0 0.671566 0.721744 0.611803 6 6 0 0.788784 -0.784228 0.906863 7 1 0 3.613862 1.283478 -0.985120 8 1 0 3.513172 -0.741172 0.468386 9 1 0 3.466794 -1.190089 -1.242803 10 1 0 0.979245 -1.502544 -1.135317 11 1 0 1.793499 -2.521077 0.061293 12 1 0 2.460930 1.750017 1.131614 13 1 0 1.524226 2.537077 -0.151971 14 1 0 1.205443 -1.026888 1.897971 15 1 0 2.104466 0.821120 -1.789477 16 6 0 -1.576341 -1.471316 -0.201889 17 6 0 -0.788840 -0.784150 0.906852 18 6 0 -0.671480 0.721814 0.611758 19 6 0 -1.830810 1.549100 0.240934 20 6 0 -2.644850 0.777684 -0.824113 21 6 0 -2.886377 -0.694665 -0.442671 22 1 0 -1.205489 -1.026660 1.898028 23 1 0 -0.979417 -1.502725 -1.135222 24 1 0 -1.793728 -2.521018 0.061541 25 1 0 -2.460869 1.750012 1.131552 26 1 0 -1.524173 2.537129 -0.152018 27 1 0 -3.613700 1.283599 -0.985307 28 1 0 -2.104292 0.821027 -1.789509 29 1 0 -3.513242 -0.740946 0.468425 30 1 0 -3.466879 -1.190015 -1.242728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7630299 0.6992560 0.5900932 ********************************************************************** 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) (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) (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 -- -1.11850 -1.05513 -1.00568 -0.96467 -0.93297 Alpha occ. eigenvalues -- -0.86107 -0.81587 -0.79071 -0.72493 -0.71460 Alpha occ. eigenvalues -- -0.70105 -0.61625 -0.60083 -0.56869 -0.54860 Alpha occ. eigenvalues -- -0.54297 -0.53285 -0.52262 -0.51244 -0.50965 Alpha occ. eigenvalues -- -0.47841 -0.46690 -0.46150 -0.45199 -0.44254 Alpha occ. eigenvalues -- -0.43711 -0.42446 -0.41742 -0.40486 -0.40296 Alpha occ. eigenvalues -- -0.38905 -0.36983 -0.32251 Alpha virt. eigenvalues -- 0.05742 0.13323 0.13736 0.15253 0.15651 Alpha virt. eigenvalues -- 0.15820 0.16283 0.16730 0.16910 0.17548 Alpha virt. eigenvalues -- 0.18094 0.18567 0.19118 0.19485 0.21304 Alpha virt. eigenvalues -- 0.21342 0.21631 0.21778 0.22214 0.22406 Alpha virt. eigenvalues -- 0.22424 0.22896 0.23125 0.23495 0.23821 Alpha virt. eigenvalues -- 0.23923 0.23988 0.24188 0.24282 0.24359 Alpha virt. eigenvalues -- 0.24401 0.25335 0.25476 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11850 -1.05513 -1.00568 -0.96467 -0.93297 1 1 C 1S 0.21659 -0.23311 0.09549 0.31974 -0.32512 2 1PX -0.03327 -0.04851 0.09442 0.00941 -0.04743 3 1PY 0.06263 -0.06154 0.01815 -0.00850 0.00152 4 1PZ 0.03626 -0.00942 -0.04976 0.00776 -0.01030 5 2 C 1S 0.15157 -0.30354 0.29432 0.18405 -0.21304 6 1PX -0.05220 0.05198 -0.00903 -0.04594 0.04782 7 1PY 0.01308 -0.04259 0.05773 -0.08703 0.11261 8 1PZ 0.01316 -0.00484 -0.02044 0.01026 -0.01703 9 3 C 1S 0.13732 -0.31094 0.33648 -0.10280 0.15998 10 1PX -0.03070 0.02717 0.00184 0.04465 -0.04366 11 1PY -0.02399 0.03677 -0.03020 -0.10030 0.12423 12 1PZ 0.03229 -0.05153 0.02961 -0.03814 0.04078 13 4 C 1S 0.15936 -0.26666 0.20169 -0.31504 0.33895 14 1PX -0.03832 -0.01869 0.07341 0.04812 0.00780 15 1PY -0.06230 0.06690 -0.01947 0.00215 0.00587 16 1PZ -0.00179 0.03021 -0.06002 -0.00126 -0.01714 17 5 C 1S 0.37722 -0.14102 -0.16236 -0.26908 0.10430 18 1PX -0.08873 -0.12436 0.15368 0.02621 0.09783 19 1PY -0.10573 0.00182 0.10906 -0.11579 0.08244 20 1PZ -0.00065 0.02347 -0.05875 0.02244 -0.02306 21 6 C 1S 0.37481 -0.13754 -0.20862 0.12903 -0.11701 22 1PX -0.07468 -0.08829 0.11913 0.03469 -0.07788 23 1PY 0.08355 -0.01353 -0.06485 -0.12780 0.06595 24 1PZ -0.05134 0.04307 -0.03208 -0.05009 0.04359 25 7 H 1S 0.04500 -0.12087 0.14656 -0.04794 0.07942 26 8 H 1S 0.06329 -0.12793 0.12221 0.07585 -0.09133 27 9 H 1S 0.05148 -0.11658 0.12757 0.08809 -0.10396 28 10 H 1S 0.10176 -0.08523 0.04095 0.14594 -0.12082 29 11 H 1S 0.07487 -0.08542 0.03879 0.15221 -0.15527 30 12 H 1S 0.05979 -0.10942 0.08603 -0.12804 0.14704 31 13 H 1S 0.05573 -0.09471 0.08362 -0.15039 0.15596 32 14 H 1S 0.12900 -0.05990 -0.07559 0.05870 -0.05651 33 15 H 1S 0.05954 -0.12709 0.13938 -0.04209 0.06599 34 16 C 1S 0.21659 0.23312 0.09549 0.31976 0.32511 35 1PX 0.03327 -0.04851 -0.09441 -0.00941 -0.04742 36 1PY 0.06263 0.06154 0.01815 -0.00850 -0.00151 37 1PZ 0.03625 0.00941 -0.04976 0.00776 0.01030 38 17 C 1S 0.37482 0.13752 -0.20862 0.12902 0.11701 39 1PX 0.07468 -0.08831 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-0.22430 0.26529 -0.17797 51 1PX -0.09547 0.10106 0.01065 -0.00289 -0.03238 52 1PY -0.07278 0.11021 -0.11937 0.10284 -0.04123 53 1PZ -0.06939 0.07067 0.02670 -0.12762 0.15043 54 21 C 1S 0.22683 -0.19252 0.21694 -0.25863 0.17249 55 1PX -0.09697 0.11191 -0.01838 0.11262 -0.11370 56 1PY 0.09087 -0.10696 -0.12347 0.12121 -0.05556 57 1PZ -0.07490 0.05039 0.00547 -0.03926 0.11227 58 22 H 1S -0.11915 -0.01630 -0.16314 0.09776 0.19572 59 23 H 1S -0.06119 0.15441 0.02836 0.05691 -0.18285 60 24 H 1S -0.08853 0.15860 0.02781 0.04241 -0.04426 61 25 H 1S -0.08631 0.13312 -0.02714 -0.11259 0.15292 62 26 H 1S -0.07234 0.15382 -0.01150 -0.07188 0.05753 63 27 H 1S 0.15434 -0.10958 -0.14062 0.16293 -0.08957 64 28 H 1S 0.12553 -0.08379 -0.11237 0.18867 -0.17416 65 29 H 1S 0.09447 -0.09539 0.10710 -0.17807 0.17896 66 30 H 1S 0.13862 -0.11406 0.13343 -0.16986 0.08146 11 12 13 14 15 O O O O O Eigenvalues -- -0.70105 -0.61625 -0.60083 -0.56869 -0.54860 1 1 C 1S 0.24795 -0.03158 -0.01218 -0.01105 0.07539 2 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1PY 0.26663 0.04747 0.02577 -0.05478 -0.10677 8 1PZ -0.07719 -0.02545 0.04999 0.02504 0.04423 9 3 C 1S -0.20280 0.08735 0.04553 0.04468 0.12091 10 1PX 0.04564 -0.05196 0.02514 -0.09220 0.04942 11 1PY 0.21312 0.02823 -0.07748 0.07238 -0.08855 12 1PZ -0.26365 0.14681 0.07214 0.11815 0.15159 13 4 C 1S 0.06488 -0.01738 0.05362 -0.16094 -0.13448 14 1PX 0.09378 -0.14648 -0.13943 0.09984 0.18574 15 1PY -0.06591 -0.00524 -0.11036 0.20889 0.26414 16 1PZ -0.14385 0.15424 0.06018 0.10821 -0.03672 17 5 C 1S 0.10074 -0.05690 -0.08380 0.13367 0.29185 18 1PX 0.06415 0.00447 -0.10502 0.21023 -0.04890 19 1PY -0.10526 -0.16601 -0.13937 -0.05071 0.29849 20 1PZ 0.00754 0.07747 0.01831 -0.08246 -0.13086 21 6 C 1S -0.15480 0.15981 -0.10759 -0.10818 0.08972 22 1PX -0.09288 0.01572 -0.09118 0.32008 -0.16237 23 1PY -0.06162 -0.25736 0.00654 -0.16547 0.04287 24 1PZ 0.21285 -0.19008 0.23194 -0.06401 -0.05620 25 7 H 1S -0.02374 -0.02293 -0.02176 0.03564 -0.10229 26 8 H 1S 0.06036 -0.04071 -0.11882 0.03564 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V Eigenvalues -- 0.23125 0.23495 0.23821 0.23923 0.23988 1 1 C 1S -0.04052 0.02348 -0.32957 0.12133 0.14511 2 1PX -0.07665 0.03581 0.01541 -0.05140 0.00182 3 1PY 0.10702 -0.02493 0.18007 -0.06219 -0.11048 4 1PZ -0.06118 0.18833 0.06506 -0.06742 0.02125 5 2 C 1S 0.03545 0.05117 0.13747 0.09658 -0.05694 6 1PX 0.02970 0.03643 0.01016 0.08234 -0.00567 7 1PY -0.07408 -0.02250 -0.06653 0.01527 0.00502 8 1PZ 0.02308 -0.05422 -0.05461 0.09165 0.04327 9 3 C 1S 0.04263 0.03894 -0.17925 -0.06610 0.18360 10 1PX 0.09605 -0.00693 0.02228 -0.05634 0.01802 11 1PY -0.01452 0.02413 -0.03189 -0.05852 0.02836 12 1PZ 0.05805 -0.02613 0.10834 -0.07892 -0.11487 13 4 C 1S 0.16054 0.03319 0.10148 0.36199 0.07032 14 1PX -0.13966 -0.01280 -0.00465 0.06298 -0.04605 15 1PY 0.24880 0.02877 0.03827 0.13615 0.06475 16 1PZ -0.11075 0.01837 -0.03106 0.11321 0.03130 17 5 C 1S -0.21918 0.00304 -0.01196 -0.04648 -0.08452 18 1PX 0.28148 0.01590 -0.02228 -0.07280 0.08462 19 1PY -0.08191 -0.04589 -0.02135 -0.04982 -0.06130 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-0.38401 59 23 H 1S 0.06509 0.12319 0.23153 -0.13168 0.08452 60 24 H 1S -0.14960 -0.09373 0.33540 -0.09662 0.19024 61 25 H 1S -0.01686 -0.03204 -0.04672 -0.34600 0.04944 62 26 H 1S 0.37268 -0.03547 -0.10488 -0.26520 0.08729 63 27 H 1S 0.08631 -0.02846 0.12026 0.10659 0.14391 64 28 H 1S -0.06905 -0.04906 0.20175 -0.02442 0.18964 65 29 H 1S 0.05378 -0.01664 -0.06297 -0.15531 -0.00964 66 30 H 1S 0.04885 -0.08655 -0.15832 -0.03012 -0.07352 61 62 63 64 65 V V V V V Eigenvalues -- 0.24188 0.24282 0.24359 0.24401 0.25335 1 1 C 1S -0.02085 -0.17897 0.03972 -0.06970 -0.05602 2 1PX 0.04719 0.03725 0.08977 -0.09087 0.05188 3 1PY 0.05881 0.12104 -0.01968 0.05158 -0.03296 4 1PZ -0.02853 0.01645 0.03712 -0.03551 0.07823 5 2 C 1S -0.27692 -0.15554 -0.31681 0.27151 0.02479 6 1PX -0.13715 -0.10268 -0.18296 0.15416 -0.00058 7 1PY 0.01045 -0.05014 0.09869 -0.10716 -0.00678 8 1PZ 0.01212 0.04533 -0.09299 0.09974 -0.04792 9 3 C 1S 0.26656 0.29801 -0.16421 0.22261 0.00110 10 1PX 0.05720 0.06919 0.05525 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0.01629 -0.13189 -0.06131 0.00806 0.25744 31 13 H 1S 0.05075 -0.09261 -0.12965 0.10704 0.18916 32 14 H 1S -0.21290 -0.02384 0.03949 -0.06286 0.05574 33 15 H 1S -0.23033 -0.28485 0.21297 -0.27048 0.03515 34 16 C 1S 0.02078 -0.17890 0.03962 0.06992 0.05599 35 1PX 0.04721 -0.03733 -0.08967 -0.09092 0.05186 36 1PY -0.05879 0.12099 -0.01961 -0.05170 0.03296 37 1PZ 0.02851 0.01647 0.03710 0.03551 -0.07822 38 17 C 1S -0.13466 0.01908 -0.02842 -0.01614 -0.08058 39 1PX 0.01264 -0.02628 0.02347 0.05234 -0.10369 40 1PY 0.03455 -0.03797 -0.00226 0.01610 -0.11436 41 1PZ -0.13407 -0.01269 -0.02756 -0.05008 0.08377 42 18 C 1S 0.01176 -0.01710 -0.00822 -0.02653 0.23250 43 1PX 0.02998 0.03284 0.01390 -0.02000 0.35864 44 1PY -0.03361 -0.03639 -0.01831 -0.00268 -0.14896 45 1PZ 0.04015 0.00555 0.01536 0.02999 0.01661 46 19 C 1S 0.05959 0.12647 0.11889 0.07480 0.30765 47 1PX -0.00597 0.01282 -0.00348 0.00522 -0.04158 48 1PY -0.00419 0.07019 0.06229 0.04391 0.06893 49 1PZ -0.03750 0.08584 -0.04630 -0.07882 0.09206 50 20 C 1S -0.26651 0.29784 -0.16410 -0.22306 -0.00109 51 1PX 0.05718 -0.06920 -0.05521 -0.04110 -0.01688 52 1PY -0.01019 0.01170 -0.10251 -0.09904 -0.05114 53 1PZ 0.11042 -0.17309 0.12595 0.16334 -0.07466 54 21 C 1S 0.27700 -0.15582 -0.31644 -0.27169 -0.02480 55 1PX -0.13718 0.10283 0.18277 0.15426 -0.00057 56 1PY -0.01048 -0.05004 0.09856 0.10728 0.00679 57 1PZ -0.01210 0.04525 -0.09290 -0.09987 0.04792 58 22 H 1S 0.21275 -0.02374 0.03944 0.06286 -0.05569 59 23 H 1S -0.01561 0.13028 0.02841 0.00915 -0.12172 60 24 H 1S -0.05261 0.18805 -0.06987 -0.11264 0.01539 61 25 H 1S -0.01624 -0.13186 -0.06128 -0.00802 -0.25744 62 26 H 1S -0.05068 -0.09270 -0.12953 -0.10710 -0.18919 63 27 H 1S 0.22061 -0.24509 0.10090 0.14733 0.00542 64 28 H 1S 0.23028 -0.28465 0.21281 0.27096 -0.03516 65 29 H 1S -0.23530 0.11656 0.34317 0.30511 -0.00928 66 30 H 1S -0.23707 0.14563 0.23609 0.19611 0.04336 66 V Eigenvalues -- 0.25476 1 1 C 1S -0.35239 2 1PX 0.10701 3 1PY 0.09351 4 1PZ 0.17940 5 2 C 1S -0.00230 6 1PX -0.08071 7 1PY -0.04804 8 1PZ -0.02883 9 3 C 1S 0.02746 10 1PX 0.03996 11 1PY -0.00154 12 1PZ -0.01916 13 4 C 1S 0.07934 14 1PX -0.01290 15 1PY 0.02175 16 1PZ 0.01010 17 5 C 1S 0.03983 18 1PX -0.07240 19 1PY -0.05230 20 1PZ 0.04163 21 6 C 1S -0.07305 22 1PX 0.01092 23 1PY -0.05052 24 1PZ -0.16928 25 7 H 1S -0.03988 26 8 H 1S 0.04518 27 9 H 1S -0.00757 28 10 H 1S 0.42471 29 11 H 1S 0.21100 30 12 H 1S -0.04926 31 13 H 1S -0.05937 32 14 H 1S 0.14523 33 15 H 1S -0.02140 34 16 C 1S 0.35239 35 1PX 0.10698 36 1PY -0.09354 37 1PZ -0.17937 38 17 C 1S 0.07303 39 1PX 0.01094 40 1PY 0.05054 41 1PZ 0.16926 42 18 C 1S -0.03984 43 1PX -0.07239 44 1PY 0.05231 45 1PZ -0.04163 46 19 C 1S -0.07934 47 1PX -0.01290 48 1PY -0.02175 49 1PZ -0.01010 50 20 C 1S -0.02746 51 1PX 0.03995 52 1PY 0.00154 53 1PZ 0.01916 54 21 C 1S 0.00228 55 1PX -0.08069 56 1PY 0.04805 57 1PZ 0.02882 58 22 H 1S -0.14520 59 23 H 1S -0.42469 60 24 H 1S -0.21101 61 25 H 1S 0.04926 62 26 H 1S 0.05938 63 27 H 1S 0.03988 64 28 H 1S 0.02140 65 29 H 1S -0.04516 66 30 H 1S 0.00759 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08716 2 1PX -0.01042 1.02472 3 1PY -0.03880 -0.02809 1.06743 4 1PZ -0.02365 0.06292 -0.03246 1.08500 5 2 C 1S 0.20038 0.36679 0.23505 -0.06307 1.08734 6 1PX -0.38449 -0.52633 -0.36573 0.10156 0.03943 7 1PY -0.20221 -0.33908 -0.11759 0.05617 -0.01732 8 1PZ 0.07050 0.09900 0.06341 0.06108 0.00256 9 3 C 1S -0.00510 0.00584 -0.01134 0.01017 0.20245 10 1PX 0.01430 0.01397 -0.00514 -0.00113 0.05065 11 1PY 0.00703 0.01398 0.02155 -0.01152 -0.41983 12 1PZ 0.00542 -0.00270 -0.00322 -0.00666 0.12699 13 4 C 1S -0.00937 -0.00884 -0.00786 0.00053 -0.00341 14 1PX -0.00395 -0.00346 -0.00547 -0.00091 -0.00781 15 1PY 0.01031 0.00863 0.00736 0.00040 0.00889 16 1PZ 0.01012 0.00516 0.00968 0.00380 -0.00609 17 5 C 1S -0.00192 0.00165 -0.00819 0.00170 -0.02435 18 1PX -0.00163 0.00609 0.00026 -0.00553 -0.01346 19 1PY 0.00211 -0.00613 0.01144 0.00407 0.01212 20 1PZ -0.00088 0.00739 -0.02781 -0.00301 -0.00214 21 6 C 1S 0.21522 -0.24298 0.21364 0.33081 -0.00798 22 1PX 0.20361 -0.09718 0.18148 0.27722 0.00045 23 1PY -0.20142 0.21267 -0.08258 -0.28663 0.00167 24 1PZ -0.32266 0.30809 -0.26679 -0.36022 -0.00335 25 7 H 1S 0.03738 0.04883 0.03473 -0.01169 -0.01095 26 8 H 1S 0.00139 -0.01220 0.00058 -0.00251 0.50585 27 9 H 1S -0.00920 -0.00313 -0.00773 -0.00359 0.51017 28 10 H 1S 0.50371 -0.45335 0.00591 -0.71262 0.00291 29 11 H 1S 0.51295 0.18619 -0.78911 0.22741 -0.01059 30 12 H 1S 0.00075 -0.00244 0.00294 0.00218 -0.00362 31 13 H 1S 0.00414 0.00365 0.00011 0.00169 0.03301 32 14 H 1S -0.00529 0.00494 -0.00299 -0.01885 -0.00053 33 15 H 1S -0.00810 -0.01228 -0.00294 0.00253 0.00219 34 16 C 1S -0.02202 0.01873 -0.00340 0.01354 0.00298 35 1PX -0.01873 0.01294 -0.00426 0.01412 0.00197 36 1PY -0.00339 0.00425 -0.00266 -0.00430 -0.00013 37 1PZ 0.01354 -0.01413 -0.00429 -0.03774 -0.00212 38 17 C 1S -0.00646 0.01471 0.00232 0.00368 0.01894 39 1PX -0.01972 0.02941 -0.01360 -0.02019 0.03551 40 1PY 0.00990 -0.00622 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1.08502 38 17 C 1S 1.10268 39 1PX 0.97377 40 1PY 0.99322 41 1PZ 1.04928 42 18 C 1S 1.10838 43 1PX 0.96056 44 1PY 0.96399 45 1PZ 1.02057 46 19 C 1S 1.07715 47 1PX 1.03575 48 1PY 1.06111 49 1PZ 1.08070 50 20 C 1S 1.08785 51 1PX 1.09187 52 1PY 0.99799 53 1PZ 1.06197 54 21 C 1S 1.08734 55 1PX 1.03254 56 1PY 0.99822 57 1PZ 1.13105 58 22 H 1S 0.87247 59 23 H 1S 0.86118 60 24 H 1S 0.87334 61 25 H 1S 0.85748 62 26 H 1S 0.86351 63 27 H 1S 0.87816 64 28 H 1S 0.86736 65 29 H 1S 0.86905 66 30 H 1S 0.87715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.264317 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.249143 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.239677 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254718 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.053484 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.118951 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 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C 0.000000 0.000000 0.000000 4.264320 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.118949 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.053509 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 20 C 0.000000 4.239677 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.249143 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.872473 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861184 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873339 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.857480 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.863509 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.878158 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.867361 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.869049 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877147 Mulliken charges: 1 1 C -0.264317 2 C -0.249143 3 C -0.239677 4 C -0.254718 5 C -0.053484 6 C -0.118951 7 H 0.121842 8 H 0.130951 9 H 0.122853 10 H 0.138817 11 H 0.126659 12 H 0.142519 13 H 0.136493 14 H 0.127527 15 H 0.132638 16 C -0.264320 17 C -0.118949 18 C -0.053509 19 C -0.254711 20 C -0.239677 21 C -0.249143 22 H 0.127527 23 H 0.138816 24 H 0.126661 25 H 0.142520 26 H 0.136491 27 H 0.121842 28 H 0.132639 29 H 0.130951 30 H 0.122853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001159 2 C 0.004661 3 C 0.014803 4 C 0.024294 5 C -0.053484 6 C 0.008576 16 C 0.001157 17 C 0.008578 18 C -0.053509 19 C 0.024300 20 C 0.014805 21 C 0.004660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0275 Z= -0.6221 Tot= 0.6227 N-N= 4.191724931652D+02 E-N=-7.544190189187D+02 KE=-4.369561560249D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.118500 -1.183256 2 O -1.055133 -1.124174 3 O -1.005678 -1.063304 4 O -0.964673 -1.033830 5 O -0.932971 -1.001291 6 O -0.861074 -0.922766 7 O -0.815866 -0.871688 8 O -0.790713 -0.843400 9 O -0.724926 -0.790102 10 O -0.714604 -0.779400 11 O -0.701045 -0.764932 12 O -0.616248 -0.662030 13 O -0.600827 -0.630288 14 O -0.568686 -0.613745 15 O -0.548603 -0.601617 16 O -0.542970 -0.592966 17 O -0.532850 -0.579269 18 O -0.522620 -0.566825 19 O -0.512444 -0.518514 20 O -0.509649 -0.561912 21 O -0.478411 -0.508621 22 O -0.466903 -0.522072 23 O -0.461504 -0.503412 24 O -0.451986 -0.472522 25 O -0.442542 -0.486866 26 O -0.437113 -0.499624 27 O -0.424457 -0.492309 28 O -0.417417 -0.476438 29 O -0.404856 -0.477732 30 O -0.402956 -0.452908 31 O -0.389046 -0.428020 32 O -0.369826 -0.419015 33 O -0.322510 -0.402959 34 V 0.057416 -0.303886 35 V 0.133225 -0.245342 36 V 0.137361 -0.244755 37 V 0.152528 -0.221164 38 V 0.156511 -0.221323 39 V 0.158203 -0.204906 40 V 0.162835 -0.225131 41 V 0.167298 -0.234978 42 V 0.169098 -0.218116 43 V 0.175478 -0.238347 44 V 0.180936 -0.220991 45 V 0.185666 -0.238295 46 V 0.191176 -0.243618 47 V 0.194852 -0.242724 48 V 0.213039 -0.265591 49 V 0.213418 -0.274290 50 V 0.216307 -0.248663 51 V 0.217777 -0.260179 52 V 0.222137 -0.257410 53 V 0.224057 -0.251155 54 V 0.224241 -0.255503 55 V 0.228965 -0.254083 56 V 0.231246 -0.243128 57 V 0.234946 -0.272046 58 V 0.238207 -0.283085 59 V 0.239227 -0.274218 60 V 0.239884 -0.271810 61 V 0.241881 -0.276194 62 V 0.242821 -0.269248 63 V 0.243585 -0.265120 64 V 0.244006 -0.262887 65 V 0.253345 -0.218277 66 V 0.254761 -0.265745 Total kinetic energy from orbitals=-4.369561560249D+01 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RPM6|ZDO|C12H18|FD915|09-Mar-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,-3.1103665345,-0.4548529208,-0.9169 185141|C,-1.7384202312,-0.1114014934,-1.5310532659|C,-1.3540215532,1.3 677718557,-1.3414855017|C,-1.3235084438,1.7955595305,0.1444900755|C,-2 .55514211,1.303891124,0.7827136297|C,-3.0844845592,-0.1256385351,0.570 5911713|H,-0.3667327589,1.556881086,-1.7998564812|H,-0.9612098442,-0.7 550363559,-1.0762146582|H,-1.7467638186,-0.3524745671,-2.6100644358|H, -3.9069322946,0.1242492489,-1.4253771522|H,-3.3499385937,-1.5198999438 ,-1.08066698|H,-0.4321827875,1.3671577218,0.6470176896|H,-1.2272577701 ,2.8950428525,0.225247022|H,-2.5486355712,-0.9028397518,1.1394560828|H ,-2.0785764194,2.0058974136,-1.8836122255|C,-5.7017403183,0.5415768292 ,0.5765691369|C,-4.381264755,0.3730982193,1.3179334135|C,-3.6591129917 ,1.7284891963,1.4189048256|C,-4.333446871,2.953040351,1.8790202624|C,- 5.7022652758,3.0398726244,1.1642721756|C,-6.4835423875,1.71333263,1.20 35686509|H,-4.5303050091,-0.1406103093,2.2816390991|H,-5.5170173975,0. 7431636911,-0.4975144014|H,-6.298549796,-0.3860850185,0.6188501484|H,- 4.4779448745,2.9228974765,2.9784525951|H,-3.7330444631,3.8586670767,1. 669268487|H,-6.3078205113,3.8416051988,1.6237625909|H,-5.5382488465,3. 3361671659,0.1100521908|H,-6.7368328517,1.4660936573,2.2523370276|H,-7 .4462140108,1.8391978266,0.6745443411||Version=EM64W-G09RevD.01|State= 1-A|HF=0.0055699|RMSD=4.405e-009|RMSF=1.153e-005|Dipole=-0.0814709,0.1 001848,-0.2081835|PG=C01 [X(C12H18)]||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 11:31:37 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\product_initial_minimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1103665345,-0.4548529208,-0.9169185141 C,0,-1.7384202312,-0.1114014934,-1.5310532659 C,0,-1.3540215532,1.3677718557,-1.3414855017 C,0,-1.3235084438,1.7955595305,0.1444900755 C,0,-2.55514211,1.303891124,0.7827136297 C,0,-3.0844845592,-0.1256385351,0.5705911713 H,0,-0.3667327589,1.556881086,-1.7998564812 H,0,-0.9612098442,-0.7550363559,-1.0762146582 H,0,-1.7467638186,-0.3524745671,-2.6100644358 H,0,-3.9069322946,0.1242492489,-1.4253771522 H,0,-3.3499385937,-1.5198999438,-1.08066698 H,0,-0.4321827875,1.3671577218,0.6470176896 H,0,-1.2272577701,2.8950428525,0.225247022 H,0,-2.5486355712,-0.9028397518,1.1394560828 H,0,-2.0785764194,2.0058974136,-1.8836122255 C,0,-5.7017403183,0.5415768292,0.5765691369 C,0,-4.381264755,0.3730982193,1.3179334135 C,0,-3.6591129917,1.7284891963,1.4189048256 C,0,-4.333446871,2.953040351,1.8790202624 C,0,-5.7022652758,3.0398726244,1.1642721756 C,0,-6.4835423875,1.71333263,1.2035686509 H,0,-4.5303050091,-0.1406103093,2.2816390991 H,0,-5.5170173975,0.7431636911,-0.4975144014 H,0,-6.298549796,-0.3860850185,0.6188501484 H,0,-4.4779448745,2.9228974765,2.9784525951 H,0,-3.7330444631,3.8586670767,1.669268487 H,0,-6.3078205113,3.8416051988,1.6237625909 H,0,-5.5382488465,3.3361671659,0.1100521908 H,0,-6.7368328517,1.4660936573,2.2523370276 H,0,-7.4462140108,1.8391978266,0.6745443411 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5419 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5237 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1083 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.1039 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.54 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1069 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1056 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5466 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1048 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1073 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4717 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.1093 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.1066 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5391 calculate D2E/DX2 analytically ! ! R15 R(5,18) 1.343 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.1022 calculate D2E/DX2 analytically ! ! R17 R(6,17) 1.5776 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.5237 calculate D2E/DX2 analytically ! ! R19 R(16,21) 1.5419 calculate D2E/DX2 analytically ! ! R20 R(16,23) 1.1083 calculate D2E/DX2 analytically ! ! R21 R(16,24) 1.1039 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.5391 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.1022 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4717 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.5466 calculate D2E/DX2 analytically ! ! R26 R(19,25) 1.1093 calculate D2E/DX2 analytically ! ! R27 R(19,26) 1.1066 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.54 calculate D2E/DX2 analytically ! ! R29 R(20,27) 1.1048 calculate D2E/DX2 analytically ! ! R30 R(20,28) 1.1073 calculate D2E/DX2 analytically ! ! R31 R(21,29) 1.1069 calculate D2E/DX2 analytically ! ! R32 R(21,30) 1.1056 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.0018 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.9005 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 110.4226 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 110.3145 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 110.9137 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 106.2655 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.7692 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.3648 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 109.477 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.4305 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 109.356 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 106.2322 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.8835 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 109.6572 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 109.2645 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 109.49 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 108.8995 calculate D2E/DX2 analytically ! ! A18 A(7,3,15) 106.4378 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 107.9228 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 110.1382 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 110.2816 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 110.3012 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 111.9042 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 106.3051 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 122.5717 calculate D2E/DX2 analytically ! ! A26 A(4,5,18) 141.9706 calculate D2E/DX2 analytically ! ! A27 A(6,5,18) 94.3712 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 109.9422 calculate D2E/DX2 analytically ! ! A29 A(1,6,14) 111.0859 calculate D2E/DX2 analytically ! ! A30 A(1,6,17) 121.1176 calculate D2E/DX2 analytically ! ! A31 A(5,6,14) 114.6211 calculate D2E/DX2 analytically ! ! A32 A(5,6,17) 85.6292 calculate D2E/DX2 analytically ! ! A33 A(14,6,17) 112.213 calculate D2E/DX2 analytically ! ! A34 A(17,16,21) 109.0015 calculate D2E/DX2 analytically ! ! A35 A(17,16,23) 110.3156 calculate D2E/DX2 analytically ! ! A36 A(17,16,24) 110.9151 calculate D2E/DX2 analytically ! ! A37 A(21,16,23) 109.8992 calculate D2E/DX2 analytically ! ! A38 A(21,16,24) 110.4223 calculate D2E/DX2 analytically ! ! A39 A(23,16,24) 106.2648 calculate D2E/DX2 analytically ! ! A40 A(6,17,16) 121.119 calculate D2E/DX2 analytically ! ! A41 A(6,17,18) 85.6296 calculate D2E/DX2 analytically ! ! A42 A(6,17,22) 112.2098 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 109.9483 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 111.086 calculate D2E/DX2 analytically ! ! A45 A(18,17,22) 114.616 calculate D2E/DX2 analytically ! ! A46 A(5,18,17) 94.3699 calculate D2E/DX2 analytically ! ! A47 A(5,18,19) 141.9782 calculate D2E/DX2 analytically ! ! A48 A(17,18,19) 122.5658 calculate D2E/DX2 analytically ! ! A49 A(18,19,20) 107.9237 calculate D2E/DX2 analytically ! ! A50 A(18,19,25) 110.2999 calculate D2E/DX2 analytically ! ! A51 A(18,19,26) 111.9052 calculate D2E/DX2 analytically ! ! A52 A(20,19,25) 110.1368 calculate D2E/DX2 analytically ! ! A53 A(20,19,26) 110.2816 calculate D2E/DX2 analytically ! ! A54 A(25,19,26) 106.3059 calculate D2E/DX2 analytically ! ! A55 A(19,20,21) 112.8823 calculate D2E/DX2 analytically ! ! A56 A(19,20,27) 109.4895 calculate D2E/DX2 analytically ! ! A57 A(19,20,28) 108.8998 calculate D2E/DX2 analytically ! ! A58 A(21,20,27) 109.658 calculate D2E/DX2 analytically ! ! A59 A(21,20,28) 109.2649 calculate D2E/DX2 analytically ! ! A60 A(27,20,28) 106.438 calculate D2E/DX2 analytically ! ! A61 A(16,21,20) 112.7681 calculate D2E/DX2 analytically ! ! A62 A(16,21,29) 109.3646 calculate D2E/DX2 analytically ! ! A63 A(16,21,30) 109.4767 calculate D2E/DX2 analytically ! ! A64 A(20,21,29) 109.4309 calculate D2E/DX2 analytically ! ! A65 A(20,21,30) 109.3567 calculate D2E/DX2 analytically ! ! A66 A(29,21,30) 106.2328 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -58.3136 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 63.6873 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) 179.7006 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 62.6946 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -175.3045 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -59.2912 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) 179.6082 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) -58.391 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 57.6223 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 50.1878 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) -77.7565 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,17) 147.3296 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,5) -70.5669 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,14) 161.4887 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,17) 26.5748 calculate D2E/DX2 analytically ! ! D16 D(11,1,6,5) 171.9688 calculate D2E/DX2 analytically ! ! D17 D(11,1,6,14) 44.0245 calculate D2E/DX2 analytically ! ! D18 D(11,1,6,17) -90.8894 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 57.6935 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,7) -179.9406 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,15) -63.6353 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -64.2703 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,7) 58.0956 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,15) 174.4009 calculate D2E/DX2 analytically ! ! D25 D(9,2,3,4) 179.7475 calculate D2E/DX2 analytically ! ! D26 D(9,2,3,7) -57.8866 calculate D2E/DX2 analytically ! ! D27 D(9,2,3,15) 58.4187 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -47.1593 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,12) 73.3049 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,13) -169.6744 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,5) -169.6188 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,12) -49.1547 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,13) 67.8661 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,5) 74.3762 calculate D2E/DX2 analytically ! ! D35 D(15,3,4,12) -165.1597 calculate D2E/DX2 analytically ! ! D36 D(15,3,4,13) -48.1389 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 45.5222 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,18) -118.9733 calculate D2E/DX2 analytically ! ! D39 D(12,4,5,6) -74.8396 calculate D2E/DX2 analytically ! ! D40 D(12,4,5,18) 120.6649 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 167.0362 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,18) 2.5407 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,1) -48.9185 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,14) 77.0449 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,17) -170.4947 calculate D2E/DX2 analytically ! ! D46 D(18,5,6,1) 121.5748 calculate D2E/DX2 analytically ! ! D47 D(18,5,6,14) -112.4619 calculate D2E/DX2 analytically ! ! D48 D(18,5,6,17) -0.0014 calculate D2E/DX2 analytically ! ! D49 D(4,5,18,17) 166.9441 calculate D2E/DX2 analytically ! ! D50 D(4,5,18,19) 0.0006 calculate D2E/DX2 analytically ! ! D51 D(6,5,18,17) 0.0015 calculate D2E/DX2 analytically ! ! D52 D(6,5,18,19) -166.942 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) 0.009 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,18) -110.6954 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) 134.4685 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) 110.7057 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,18) 0.0013 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) -114.8348 calculate D2E/DX2 analytically ! ! D59 D(14,6,17,16) -134.4526 calculate D2E/DX2 analytically ! ! D60 D(14,6,17,18) 114.843 calculate D2E/DX2 analytically ! ! D61 D(14,6,17,22) 0.0069 calculate D2E/DX2 analytically ! ! D62 D(21,16,17,6) -147.3311 calculate D2E/DX2 analytically ! ! D63 D(21,16,17,18) -50.1841 calculate D2E/DX2 analytically ! ! D64 D(21,16,17,22) 77.7584 calculate D2E/DX2 analytically ! ! D65 D(23,16,17,6) -26.5774 calculate D2E/DX2 analytically ! ! D66 D(23,16,17,18) 70.5696 calculate D2E/DX2 analytically ! ! D67 D(23,16,17,22) -161.4879 calculate D2E/DX2 analytically ! ! D68 D(24,16,17,6) 90.8875 calculate D2E/DX2 analytically ! ! D69 D(24,16,17,18) -171.9654 calculate D2E/DX2 analytically ! ! D70 D(24,16,17,22) -44.0229 calculate D2E/DX2 analytically ! ! D71 D(17,16,21,20) 58.3096 calculate D2E/DX2 analytically ! ! D72 D(17,16,21,29) -63.6909 calculate D2E/DX2 analytically ! ! D73 D(17,16,21,30) -179.7046 calculate D2E/DX2 analytically ! ! D74 D(23,16,21,20) -62.699 calculate D2E/DX2 analytically ! ! D75 D(23,16,21,29) 175.3005 calculate D2E/DX2 analytically ! ! D76 D(23,16,21,30) 59.2868 calculate D2E/DX2 analytically ! ! D77 D(24,16,21,20) -179.6107 calculate D2E/DX2 analytically ! ! D78 D(24,16,21,29) 58.3888 calculate D2E/DX2 analytically ! ! D79 D(24,16,21,30) -57.6249 calculate D2E/DX2 analytically ! ! D80 D(6,17,18,5) -0.0014 calculate D2E/DX2 analytically ! ! D81 D(6,17,18,19) 170.4947 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,5) -121.5802 calculate D2E/DX2 analytically ! ! D83 D(16,17,18,19) 48.9159 calculate D2E/DX2 analytically ! ! D84 D(22,17,18,5) 112.4551 calculate D2E/DX2 analytically ! ! D85 D(22,17,18,19) -77.0487 calculate D2E/DX2 analytically ! ! D86 D(5,18,19,20) 118.973 calculate D2E/DX2 analytically ! ! D87 D(5,18,19,25) -120.667 calculate D2E/DX2 analytically ! ! D88 D(5,18,19,26) -2.5422 calculate D2E/DX2 analytically ! ! D89 D(17,18,19,20) -45.5246 calculate D2E/DX2 analytically ! ! D90 D(17,18,19,25) 74.8354 calculate D2E/DX2 analytically ! ! D91 D(17,18,19,26) -167.0398 calculate D2E/DX2 analytically ! ! D92 D(18,19,20,21) 47.1678 calculate D2E/DX2 analytically ! ! D93 D(18,19,20,27) 169.6272 calculate D2E/DX2 analytically ! ! D94 D(18,19,20,28) -74.3676 calculate D2E/DX2 analytically ! ! D95 D(25,19,20,21) -73.2945 calculate D2E/DX2 analytically ! ! D96 D(25,19,20,27) 49.165 calculate D2E/DX2 analytically ! ! D97 D(25,19,20,28) 165.1701 calculate D2E/DX2 analytically ! ! D98 D(26,19,20,21) 169.6846 calculate D2E/DX2 analytically ! ! D99 D(26,19,20,27) -67.8559 calculate D2E/DX2 analytically ! ! D100 D(26,19,20,28) 48.1493 calculate D2E/DX2 analytically ! ! D101 D(19,20,21,16) -57.6971 calculate D2E/DX2 analytically ! ! D102 D(19,20,21,29) 64.2661 calculate D2E/DX2 analytically ! ! D103 D(19,20,21,30) -179.7505 calculate D2E/DX2 analytically ! ! D104 D(27,20,21,16) 179.9378 calculate D2E/DX2 analytically ! ! D105 D(27,20,21,29) -58.099 calculate D2E/DX2 analytically ! ! D106 D(27,20,21,30) 57.8844 calculate D2E/DX2 analytically ! ! D107 D(28,20,21,16) 63.6316 calculate D2E/DX2 analytically ! ! D108 D(28,20,21,29) -174.4052 calculate D2E/DX2 analytically ! ! D109 D(28,20,21,30) -58.4218 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.110367 -0.454853 -0.916919 2 6 0 -1.738420 -0.111401 -1.531053 3 6 0 -1.354022 1.367772 -1.341486 4 6 0 -1.323508 1.795560 0.144490 5 6 0 -2.555142 1.303891 0.782714 6 6 0 -3.084485 -0.125639 0.570591 7 1 0 -0.366733 1.556881 -1.799856 8 1 0 -0.961210 -0.755036 -1.076215 9 1 0 -1.746764 -0.352475 -2.610064 10 1 0 -3.906932 0.124249 -1.425377 11 1 0 -3.349939 -1.519900 -1.080667 12 1 0 -0.432183 1.367158 0.647018 13 1 0 -1.227258 2.895043 0.225247 14 1 0 -2.548636 -0.902840 1.139456 15 1 0 -2.078576 2.005897 -1.883612 16 6 0 -5.701740 0.541577 0.576569 17 6 0 -4.381265 0.373098 1.317933 18 6 0 -3.659113 1.728489 1.418905 19 6 0 -4.333447 2.953040 1.879020 20 6 0 -5.702265 3.039873 1.164272 21 6 0 -6.483542 1.713333 1.203569 22 1 0 -4.530305 -0.140610 2.281639 23 1 0 -5.517017 0.743164 -0.497514 24 1 0 -6.298550 -0.386085 0.618850 25 1 0 -4.477945 2.922897 2.978453 26 1 0 -3.733044 3.858667 1.669268 27 1 0 -6.307821 3.841605 1.623763 28 1 0 -5.538249 3.336167 0.110052 29 1 0 -6.736833 1.466094 2.252337 30 1 0 -7.446214 1.839198 0.674544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541868 0.000000 3 C 2.566509 1.540017 0.000000 4 C 3.063300 2.572178 1.546628 0.000000 5 C 2.508028 2.832597 2.441105 1.471730 0.000000 6 C 1.523725 2.495797 2.980069 2.640758 1.539076 7 H 3.514851 2.176453 1.104810 2.180108 3.394526 8 H 2.175858 1.106888 2.175083 2.850775 3.199284 9 H 2.176382 1.105645 2.173197 3.518631 3.861083 10 H 1.108335 2.183837 2.840905 3.454250 2.845093 11 H 1.103872 2.187169 3.519994 4.074273 3.475296 12 H 3.596983 2.938773 2.191787 1.109290 2.128232 13 H 4.009045 3.519174 2.191638 1.106639 2.146115 14 H 2.178282 2.900766 3.569013 3.126060 2.235390 15 H 2.838024 2.173237 1.107287 2.174297 2.798075 16 C 3.152554 4.536117 4.823297 4.574722 3.244179 17 C 2.700972 3.916132 4.150432 3.570748 2.118386 18 C 3.244099 3.971966 3.614321 2.661518 1.343047 19 C 4.574597 5.268166 4.664945 3.661705 2.661569 20 C 4.823111 5.736495 5.289798 4.664953 3.614361 21 C 4.536057 5.772694 5.736610 5.268241 3.972039 22 H 3.513651 4.725685 5.048864 4.312737 2.869605 23 H 2.720866 4.009524 4.293362 4.370952 3.275073 24 H 3.539467 5.048992 5.600651 5.453038 4.110471 25 H 5.334171 6.086675 5.553303 4.387790 3.337607 26 H 5.067795 5.475585 4.574817 3.519549 2.949629 27 H 5.927759 6.816050 6.281136 5.587300 4.607597 28 H 4.617479 5.386804 4.846576 4.487616 3.671722 29 H 5.185120 6.464260 6.473012 5.818561 4.435385 30 H 5.157034 6.422492 6.434394 6.145762 4.921467 6 7 8 9 10 6 C 0.000000 7 H 3.979456 0.000000 8 H 2.759784 2.494398 0.000000 9 H 3.457965 2.491297 1.769702 0.000000 10 H 2.173190 3.837406 3.093920 2.509398 0.000000 11 H 2.177403 4.345496 2.508199 2.504418 1.769829 12 H 3.044501 2.455091 2.784440 3.910734 4.232437 13 H 3.562733 2.575311 3.884284 4.342263 4.193151 14 H 1.102172 4.410270 2.729645 3.873604 3.078677 15 H 3.402706 1.771733 3.085961 2.489930 2.663356 16 C 2.700970 5.927946 5.185126 5.157112 2.720898 17 C 1.577624 5.219044 4.324512 4.784999 2.795115 18 C 2.118401 4.607563 4.435336 4.921390 3.274895 19 C 3.570736 5.587326 5.818525 6.145668 4.370700 20 C 4.150385 6.281181 6.472922 6.434254 4.293060 21 C 3.916129 6.816187 6.464241 6.422494 4.009422 22 H 2.240158 6.072513 4.938739 5.632207 3.768383 23 H 2.795153 5.374352 4.830619 4.458487 1.958662 24 H 3.224961 6.694155 5.612180 5.580840 3.187341 25 H 4.127118 6.449830 6.506531 7.029860 5.249019 26 H 4.183589 5.353980 6.042103 6.323900 4.853138 27 H 5.219012 7.227562 7.550181 7.504588 5.374035 28 H 4.268156 5.792943 6.252556 5.948149 3.916012 29 H 4.324526 7.550277 7.026414 7.200759 4.830576 30 H 4.784984 7.504760 7.200728 6.933673 4.458389 11 12 13 14 15 11 H 0.000000 12 H 4.453459 0.000000 13 H 5.069803 1.773265 0.000000 14 H 2.439630 3.142413 4.123800 0.000000 15 H 3.833058 3.085885 2.441846 4.221451 0.000000 16 C 3.539363 5.334303 5.067862 3.513581 4.617796 17 C 3.224959 4.127170 4.183531 2.240179 4.268290 18 C 4.110411 3.337581 2.949506 2.869694 3.671739 19 C 5.452910 4.387792 3.519480 4.312809 4.487641 20 C 5.600421 5.553314 4.574761 5.048859 4.846630 21 C 5.048861 6.086751 5.475589 4.725670 5.387022 22 H 3.821100 4.662613 4.934983 2.410931 5.288458 23 H 3.187123 5.249273 4.853350 3.768327 3.916458 24 H 3.587228 6.122819 6.052993 3.820985 5.458212 25 H 6.122687 4.921799 4.260033 4.662661 5.498866 26 H 6.052925 4.260083 3.048399 4.935126 4.335087 27 H 6.693933 6.449809 5.353872 6.072543 5.792927 28 H 5.457829 5.498840 4.335032 5.288349 4.208759 29 H 5.612141 6.506570 6.042053 4.938760 6.252745 30 H 5.580661 7.029951 6.323930 5.632157 5.948402 16 17 18 19 20 16 C 0.000000 17 C 1.523700 0.000000 18 C 2.508110 1.539085 0.000000 19 C 3.063293 2.640683 1.471719 0.000000 20 C 2.566491 2.979990 2.441114 1.546631 0.000000 21 C 1.541867 2.495772 2.832667 2.572163 1.540015 22 H 2.178280 1.102197 2.235357 3.125945 3.568959 23 H 1.108339 2.173185 2.845231 3.454318 2.840902 24 H 1.103869 2.177397 3.475362 4.074238 3.519975 25 H 3.596861 3.044363 2.128212 1.109297 2.191779 26 H 4.009095 3.562698 2.146114 1.106634 2.191638 27 H 3.514845 3.979408 3.394536 2.180104 1.104809 28 H 2.837975 3.402553 2.798013 2.174300 1.107281 29 H 2.175855 2.759792 3.199347 2.850726 2.175085 30 H 2.176375 3.457935 3.861148 3.518626 2.173203 21 22 23 24 25 21 C 0.000000 22 H 2.900772 0.000000 23 H 2.183823 3.078693 0.000000 24 H 2.187161 2.439634 1.769821 0.000000 25 H 2.938653 3.142192 4.232406 4.453279 0.000000 26 H 3.519172 4.123693 4.193312 5.069824 1.773275 27 H 2.176462 4.410261 3.837385 4.345492 2.455128 28 H 2.173235 4.221341 2.663317 3.833027 3.085897 29 H 1.106887 2.729674 3.093907 2.508174 2.784259 30 H 1.105643 3.873618 2.509345 2.504420 3.910629 26 27 28 29 30 26 H 0.000000 27 H 2.575235 0.000000 28 H 2.441910 1.771730 0.000000 29 H 3.884214 2.494436 3.085962 0.000000 30 H 4.342276 2.491303 2.489960 1.769706 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.576212 -1.471319 -0.202010 2 6 0 2.886317 -0.694759 -0.442711 3 6 0 2.644948 0.777648 -0.824036 4 6 0 1.830895 1.549059 0.240999 5 6 0 0.671566 0.721744 0.611803 6 6 0 0.788784 -0.784228 0.906863 7 1 0 3.613862 1.283478 -0.985120 8 1 0 3.513172 -0.741172 0.468386 9 1 0 3.466794 -1.190089 -1.242803 10 1 0 0.979245 -1.502544 -1.135317 11 1 0 1.793499 -2.521077 0.061293 12 1 0 2.460930 1.750017 1.131614 13 1 0 1.524226 2.537077 -0.151971 14 1 0 1.205443 -1.026888 1.897971 15 1 0 2.104466 0.821120 -1.789477 16 6 0 -1.576341 -1.471316 -0.201889 17 6 0 -0.788840 -0.784150 0.906852 18 6 0 -0.671480 0.721814 0.611758 19 6 0 -1.830810 1.549100 0.240934 20 6 0 -2.644850 0.777684 -0.824113 21 6 0 -2.886377 -0.694665 -0.442671 22 1 0 -1.205489 -1.026660 1.898028 23 1 0 -0.979417 -1.502725 -1.135222 24 1 0 -1.793728 -2.521018 0.061541 25 1 0 -2.460869 1.750012 1.131552 26 1 0 -1.524173 2.537129 -0.152018 27 1 0 -3.613700 1.283599 -0.985307 28 1 0 -2.104292 0.821027 -1.789509 29 1 0 -3.513242 -0.740946 0.468425 30 1 0 -3.466879 -1.190015 -1.242728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7630299 0.6992560 0.5900932 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.978609935603 -2.780390143600 -0.381744483318 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 5.454349443616 -1.312904761476 -0.836603477440 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 4.998227048387 1.469542385373 -1.557202966333 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.459890697695 2.927297769584 0.455422271273 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.269076603533 1.363899351031 1.156139627239 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.490586043328 -1.481976743046 1.713722322214 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 6.829209206641 2.425421040348 -1.861606399501 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.638933556458 -1.400611945419 0.885121391528 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 6.551290539418 -2.248942443430 -2.348557612564 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 1.850505773718 -2.839397557721 -2.145439037085 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 3.389222792962 -4.764144737869 0.115826541186 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 4.650484673453 3.307053049891 2.138440772513 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.880370256091 4.794379915065 -0.287183236225 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 2.277956274938 -1.940537767509 3.586644996832 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 3.976865074722 1.551692458982 -3.381621078612 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 34 - 37 -2.978853431916 -2.780384534720 -0.381515710479 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 -1.490691354444 -1.481829449209 1.713700982923 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C18 Shell 18 SP 6 bf 42 - 45 -1.268913859548 1.364031377516 1.156055068565 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 46 - 49 -3.459729613431 2.927375267120 0.455299441168 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C20 Shell 20 SP 6 bf 50 - 53 -4.998043023882 1.469610650736 -1.557347055247 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 54 - 57 -5.454461248875 -1.312727278098 -0.836527032153 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -2.278043504682 -1.940106792132 3.586753066541 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 59 - 59 -1.850829735066 -2.839737853879 -2.145258978336 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 60 - 60 -3.389655173117 -4.764032830911 0.116295313224 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H25 Shell 25 S 6 bf 61 - 61 -4.650367588194 3.307042703567 2.138323802413 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H26 Shell 26 S 6 bf 62 - 62 -2.880269034883 4.794479408078 -0.287271445302 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 63 - 63 -6.828903972697 2.425651490790 -1.861960083471 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H28 Shell 28 S 6 bf 64 - 64 -3.976535984432 1.551515468585 -3.381681521921 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H29 Shell 29 S 6 bf 65 - 65 -6.639064900190 -1.400184708942 0.885195331281 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 -6.551451695548 -2.248802244757 -2.348415752970 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.1724931652 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\bis_cyclohexane\product_initial_minimisation.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=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.556985788876E-02 A.U. after 2 cycles NFock= 1 Conv=0.61D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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=111111111111111111111111111111 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=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 93 RMS=1.82D-01 Max=3.91D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=2.92D-02 Max=1.61D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=7.62D-03 Max=1.46D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=1.23D-03 Max=9.70D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=1.64D-04 Max=7.62D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=2.42D-05 Max=1.25D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 93 RMS=3.63D-06 Max=2.21D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=4.30D-07 Max=2.02D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=6.03D-08 Max=3.59D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=7.78D-09 Max=4.82D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 86.12 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) (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) (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 -- -1.11850 -1.05513 -1.00568 -0.96467 -0.93297 Alpha occ. eigenvalues -- -0.86107 -0.81587 -0.79071 -0.72493 -0.71460 Alpha occ. eigenvalues -- -0.70105 -0.61625 -0.60083 -0.56869 -0.54860 Alpha occ. eigenvalues -- -0.54297 -0.53285 -0.52262 -0.51244 -0.50965 Alpha occ. eigenvalues -- -0.47841 -0.46690 -0.46150 -0.45199 -0.44254 Alpha occ. eigenvalues -- -0.43711 -0.42446 -0.41742 -0.40486 -0.40296 Alpha occ. eigenvalues -- -0.38905 -0.36983 -0.32251 Alpha virt. eigenvalues -- 0.05742 0.13323 0.13736 0.15253 0.15651 Alpha virt. eigenvalues -- 0.15820 0.16283 0.16730 0.16910 0.17548 Alpha virt. eigenvalues -- 0.18094 0.18567 0.19118 0.19485 0.21304 Alpha virt. eigenvalues -- 0.21342 0.21631 0.21778 0.22214 0.22406 Alpha virt. eigenvalues -- 0.22424 0.22896 0.23125 0.23495 0.23821 Alpha virt. eigenvalues -- 0.23923 0.23988 0.24188 0.24282 0.24359 Alpha virt. eigenvalues -- 0.24401 0.25335 0.25476 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11850 -1.05513 -1.00568 -0.96467 -0.93297 1 1 C 1S 0.21659 -0.23311 0.09549 0.31974 -0.32512 2 1PX -0.03327 -0.04851 0.09442 0.00941 -0.04743 3 1PY 0.06263 -0.06154 0.01815 -0.00850 0.00152 4 1PZ 0.03626 -0.00942 -0.04976 0.00776 -0.01030 5 2 C 1S 0.15157 -0.30354 0.29432 0.18405 -0.21304 6 1PX -0.05220 0.05198 -0.00903 -0.04594 0.04782 7 1PY 0.01308 -0.04259 0.05773 -0.08703 0.11261 8 1PZ 0.01316 -0.00484 -0.02044 0.01026 -0.01703 9 3 C 1S 0.13732 -0.31094 0.33648 -0.10280 0.15998 10 1PX -0.03070 0.02717 0.00184 0.04465 -0.04366 11 1PY -0.02399 0.03677 -0.03020 -0.10030 0.12423 12 1PZ 0.03229 -0.05153 0.02961 -0.03814 0.04078 13 4 C 1S 0.15936 -0.26666 0.20169 -0.31504 0.33895 14 1PX -0.03832 -0.01869 0.07341 0.04812 0.00780 15 1PY -0.06230 0.06690 -0.01947 0.00215 0.00587 16 1PZ -0.00179 0.03021 -0.06002 -0.00126 -0.01714 17 5 C 1S 0.37722 -0.14102 -0.16236 -0.26908 0.10430 18 1PX -0.08873 -0.12436 0.15368 0.02621 0.09783 19 1PY -0.10573 0.00182 0.10906 -0.11579 0.08244 20 1PZ -0.00065 0.02347 -0.05875 0.02244 -0.02306 21 6 C 1S 0.37481 -0.13754 -0.20862 0.12903 -0.11701 22 1PX -0.07468 -0.08829 0.11913 0.03469 -0.07788 23 1PY 0.08355 -0.01353 -0.06485 -0.12780 0.06595 24 1PZ -0.05134 0.04307 -0.03208 -0.05009 0.04359 25 7 H 1S 0.04500 -0.12087 0.14656 -0.04794 0.07942 26 8 H 1S 0.06329 -0.12793 0.12221 0.07585 -0.09133 27 9 H 1S 0.05148 -0.11658 0.12757 0.08809 -0.10396 28 10 H 1S 0.10176 -0.08523 0.04095 0.14594 -0.12082 29 11 H 1S 0.07487 -0.08542 0.03879 0.15221 -0.15527 30 12 H 1S 0.05979 -0.10942 0.08603 -0.12804 0.14704 31 13 H 1S 0.05573 -0.09471 0.08362 -0.15039 0.15596 32 14 H 1S 0.12900 -0.05990 -0.07559 0.05870 -0.05651 33 15 H 1S 0.05954 -0.12709 0.13938 -0.04209 0.06599 34 16 C 1S 0.21659 0.23312 0.09549 0.31976 0.32511 35 1PX 0.03327 -0.04851 -0.09441 -0.00941 -0.04742 36 1PY 0.06263 0.06154 0.01815 -0.00850 -0.00151 37 1PZ 0.03625 0.00941 -0.04976 0.00776 0.01030 38 17 C 1S 0.37482 0.13752 -0.20862 0.12902 0.11701 39 1PX 0.07468 -0.08831 -0.11914 -0.03471 -0.07788 40 1PY 0.08354 0.01352 -0.06484 -0.12782 -0.06595 41 1PZ -0.05134 -0.04307 -0.03208 -0.05009 -0.04358 42 18 C 1S 0.37722 0.14098 -0.16237 -0.26910 -0.10427 43 1PX 0.08872 -0.12438 -0.15366 -0.02620 0.09785 44 1PY -0.10574 -0.00180 0.10906 -0.11578 -0.08243 45 1PZ -0.00064 -0.02347 -0.05876 0.02244 0.02307 46 19 C 1S 0.15937 0.26667 0.20166 -0.31506 -0.33894 47 1PX 0.03832 -0.01869 -0.07341 -0.04812 0.00781 48 1PY -0.06230 -0.06690 -0.01946 0.00215 -0.00586 49 1PZ -0.00178 -0.03021 -0.06002 -0.00126 0.01715 50 20 C 1S 0.13733 0.31096 0.33645 -0.10281 -0.15999 51 1PX 0.03070 0.02716 -0.00185 -0.04466 -0.04366 52 1PY -0.02399 -0.03678 -0.03020 -0.10031 -0.12422 53 1PZ 0.03230 0.05154 0.02961 -0.03813 -0.04077 54 21 C 1S 0.15158 0.30356 0.29430 0.18405 0.21302 55 1PX 0.05220 0.05199 0.00904 0.04594 0.04781 56 1PY 0.01308 0.04259 0.05772 -0.08704 -0.11262 57 1PZ 0.01316 0.00484 -0.02044 0.01027 0.01704 58 22 H 1S 0.12901 0.05989 -0.07559 0.05869 0.05651 59 23 H 1S 0.10176 0.08523 0.04095 0.14595 0.12082 60 24 H 1S 0.07487 0.08542 0.03879 0.15222 0.15527 61 25 H 1S 0.05979 0.10943 0.08602 -0.12805 -0.14703 62 26 H 1S 0.05573 0.09471 0.08361 -0.15040 -0.15596 63 27 H 1S 0.04500 0.12087 0.14655 -0.04795 -0.07943 64 28 H 1S 0.05955 0.12710 0.13936 -0.04210 -0.06600 65 29 H 1S 0.06329 0.12794 0.12220 0.07585 0.09132 66 30 H 1S 0.05148 0.11659 0.12756 0.08809 0.10395 6 7 8 9 10 O O O O O Eigenvalues -- -0.86107 -0.81587 -0.79071 -0.72493 -0.71460 1 1 C 1S 0.18542 0.27199 0.05284 -0.10019 -0.12705 2 1PX -0.08387 -0.07306 0.14536 0.15538 0.12151 3 1PY -0.00491 -0.08040 -0.00307 0.00805 0.03677 4 1PZ 0.08588 0.00004 -0.10310 -0.06927 0.13797 5 2 C 1S -0.22682 -0.19251 0.21694 0.25857 0.17260 6 1PX -0.09698 -0.11193 0.01836 0.11256 0.11375 7 1PY -0.09087 -0.10696 -0.12348 -0.12121 -0.05561 8 1PZ 0.07489 0.05038 0.00546 0.03921 0.11229 9 3 C 1S -0.26556 -0.18025 -0.22430 -0.26522 -0.17807 10 1PX -0.09546 -0.10106 -0.01066 -0.00292 0.03237 11 1PY 0.07278 0.11021 -0.11937 -0.10284 -0.04130 12 1PZ 0.06939 0.07067 0.02668 0.12755 0.15048 13 4 C 1S 0.17726 0.26589 -0.02954 0.14524 0.14297 14 1PX -0.09637 -0.03638 -0.16430 -0.08318 0.04425 15 1PY -0.00520 0.07324 -0.01250 0.04550 0.05154 16 1PZ 0.08927 0.04456 0.08905 0.14523 0.13525 17 5 C 1S 0.19455 -0.05027 0.27369 0.07380 -0.09977 18 1PX 0.14374 0.14296 -0.14145 0.06666 0.16680 19 1PY -0.01368 0.13566 0.13302 0.09896 0.00615 20 1PZ 0.00479 -0.05640 -0.02556 -0.00163 0.09769 21 6 C 1S 0.23935 -0.02687 -0.27043 -0.17744 0.15342 22 1PX 0.12224 0.09228 0.06694 -0.08290 0.03336 23 1PY 0.01091 -0.13389 0.11990 0.05779 -0.03923 24 1PZ -0.02755 -0.08915 -0.07379 0.01670 0.19724 25 7 H 1S -0.15433 -0.10959 -0.14062 -0.16290 -0.08963 26 8 H 1S -0.09446 -0.09540 0.10710 0.17800 0.17904 27 9 H 1S -0.13861 -0.11406 0.13343 0.16983 0.08153 28 10 H 1S 0.06119 0.15442 0.02837 -0.05685 -0.18292 29 11 H 1S 0.08852 0.15861 0.02781 -0.04239 -0.04432 30 12 H 1S 0.08631 0.13312 -0.02715 0.11253 0.15295 31 13 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-0.22430 0.26529 -0.17797 51 1PX -0.09547 0.10106 0.01065 -0.00289 -0.03238 52 1PY -0.07278 0.11021 -0.11937 0.10284 -0.04123 53 1PZ -0.06939 0.07067 0.02670 -0.12762 0.15043 54 21 C 1S 0.22683 -0.19252 0.21694 -0.25863 0.17249 55 1PX -0.09697 0.11191 -0.01838 0.11262 -0.11370 56 1PY 0.09087 -0.10696 -0.12347 0.12121 -0.05556 57 1PZ -0.07490 0.05039 0.00547 -0.03926 0.11227 58 22 H 1S -0.11915 -0.01630 -0.16314 0.09776 0.19572 59 23 H 1S -0.06119 0.15441 0.02836 0.05691 -0.18285 60 24 H 1S -0.08853 0.15860 0.02781 0.04241 -0.04426 61 25 H 1S -0.08631 0.13312 -0.02714 -0.11259 0.15292 62 26 H 1S -0.07234 0.15382 -0.01150 -0.07188 0.05753 63 27 H 1S 0.15434 -0.10958 -0.14062 0.16293 -0.08957 64 28 H 1S 0.12553 -0.08379 -0.11237 0.18867 -0.17416 65 29 H 1S 0.09447 -0.09539 0.10710 -0.17807 0.17896 66 30 H 1S 0.13862 -0.11406 0.13343 -0.16986 0.08146 11 12 13 14 15 O O O O O Eigenvalues -- -0.70105 -0.61625 -0.60083 -0.56869 -0.54860 1 1 C 1S 0.24795 -0.03158 -0.01218 -0.01105 0.07539 2 1PX 0.01198 0.00581 -0.02202 -0.14901 0.04392 3 1PY -0.17505 -0.07717 0.25308 0.02012 -0.15243 4 1PZ -0.14814 0.19987 0.03433 -0.17171 0.20117 5 2 C 1S -0.08335 0.00882 0.00709 0.01882 -0.07247 6 1PX -0.08485 0.15297 -0.16595 0.10824 0.04954 7 1PY -0.11654 -0.02223 0.13125 0.02058 0.05749 8 1PZ -0.04752 0.15153 0.11512 -0.03658 0.28602 9 3 C 1S -0.00547 -0.01708 -0.00704 -0.04855 0.07223 10 1PX -0.04192 0.17066 -0.14177 0.17506 0.19888 11 1PY 0.11913 0.13505 -0.11616 0.03215 0.13786 12 1PZ -0.02255 0.10207 0.16459 0.13686 0.13013 13 4 C 1S 0.13556 0.06058 0.00297 0.05149 -0.06520 14 1PX 0.05855 0.22680 0.02903 0.24310 0.10675 15 1PY 0.16019 0.20196 -0.24795 0.11227 -0.10557 16 1PZ -0.05367 0.02542 0.01171 0.13471 0.02331 17 5 C 1S -0.16607 -0.20948 -0.00895 -0.07756 0.10266 18 1PX -0.09903 -0.14138 0.22872 -0.04867 -0.13480 19 1PY 0.12120 -0.02453 -0.13671 -0.18279 0.02351 20 1PZ -0.04157 0.05049 -0.08968 0.07091 0.02446 21 6 C 1S -0.25522 0.12528 -0.00062 -0.01273 -0.08859 22 1PX 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V Eigenvalues -- 0.23125 0.23495 0.23821 0.23923 0.23988 1 1 C 1S -0.04052 0.02348 -0.32957 0.12133 0.14511 2 1PX -0.07665 0.03581 0.01541 -0.05140 0.00182 3 1PY 0.10702 -0.02493 0.18007 -0.06219 -0.11048 4 1PZ -0.06118 0.18833 0.06506 -0.06742 0.02125 5 2 C 1S 0.03545 0.05117 0.13746 0.09658 -0.05694 6 1PX 0.02970 0.03643 0.01016 0.08234 -0.00567 7 1PY -0.07408 -0.02250 -0.06653 0.01527 0.00502 8 1PZ 0.02308 -0.05422 -0.05461 0.09165 0.04327 9 3 C 1S 0.04263 0.03894 -0.17925 -0.06610 0.18360 10 1PX 0.09605 -0.00693 0.02228 -0.05634 0.01802 11 1PY -0.01452 0.02413 -0.03189 -0.05852 0.02836 12 1PZ 0.05805 -0.02613 0.10834 -0.07892 -0.11487 13 4 C 1S 0.16054 0.03319 0.10148 0.36199 0.07032 14 1PX -0.13966 -0.01280 -0.00465 0.06298 -0.04605 15 1PY 0.24880 0.02877 0.03827 0.13615 0.06475 16 1PZ -0.11075 0.01837 -0.03106 0.11321 0.03130 17 5 C 1S -0.21918 0.00304 -0.01196 -0.04648 -0.08452 18 1PX 0.28148 0.01590 -0.02228 -0.07280 0.08462 19 1PY -0.08191 -0.04589 -0.02135 -0.04982 -0.06130 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0.09206 50 20 C 1S -0.26651 0.29784 -0.16410 -0.22306 -0.00109 51 1PX 0.05718 -0.06920 -0.05521 -0.04110 -0.01688 52 1PY -0.01019 0.01170 -0.10251 -0.09904 -0.05114 53 1PZ 0.11042 -0.17309 0.12595 0.16334 -0.07466 54 21 C 1S 0.27700 -0.15581 -0.31644 -0.27169 -0.02480 55 1PX -0.13718 0.10283 0.18277 0.15426 -0.00057 56 1PY -0.01048 -0.05004 0.09856 0.10728 0.00679 57 1PZ -0.01210 0.04525 -0.09290 -0.09987 0.04792 58 22 H 1S 0.21275 -0.02374 0.03944 0.06286 -0.05569 59 23 H 1S -0.01561 0.13028 0.02841 0.00915 -0.12172 60 24 H 1S -0.05261 0.18805 -0.06987 -0.11264 0.01539 61 25 H 1S -0.01624 -0.13186 -0.06128 -0.00802 -0.25744 62 26 H 1S -0.05068 -0.09270 -0.12953 -0.10710 -0.18919 63 27 H 1S 0.22061 -0.24509 0.10090 0.14733 0.00542 64 28 H 1S 0.23028 -0.28465 0.21281 0.27096 -0.03516 65 29 H 1S -0.23530 0.11656 0.34317 0.30511 -0.00928 66 30 H 1S -0.23707 0.14563 0.23609 0.19611 0.04336 66 V Eigenvalues -- 0.25476 1 1 C 1S -0.35239 2 1PX 0.10701 3 1PY 0.09351 4 1PZ 0.17940 5 2 C 1S -0.00230 6 1PX -0.08071 7 1PY -0.04804 8 1PZ -0.02883 9 3 C 1S 0.02746 10 1PX 0.03996 11 1PY -0.00154 12 1PZ -0.01916 13 4 C 1S 0.07934 14 1PX -0.01290 15 1PY 0.02175 16 1PZ 0.01010 17 5 C 1S 0.03983 18 1PX -0.07240 19 1PY -0.05230 20 1PZ 0.04163 21 6 C 1S -0.07305 22 1PX 0.01092 23 1PY -0.05052 24 1PZ -0.16928 25 7 H 1S -0.03988 26 8 H 1S 0.04518 27 9 H 1S -0.00757 28 10 H 1S 0.42471 29 11 H 1S 0.21100 30 12 H 1S -0.04926 31 13 H 1S -0.05937 32 14 H 1S 0.14523 33 15 H 1S -0.02140 34 16 C 1S 0.35239 35 1PX 0.10698 36 1PY -0.09354 37 1PZ -0.17937 38 17 C 1S 0.07303 39 1PX 0.01094 40 1PY 0.05054 41 1PZ 0.16926 42 18 C 1S -0.03984 43 1PX -0.07239 44 1PY 0.05231 45 1PZ -0.04163 46 19 C 1S -0.07934 47 1PX -0.01290 48 1PY -0.02175 49 1PZ -0.01010 50 20 C 1S -0.02746 51 1PX 0.03995 52 1PY 0.00154 53 1PZ 0.01916 54 21 C 1S 0.00228 55 1PX -0.08069 56 1PY 0.04805 57 1PZ 0.02882 58 22 H 1S -0.14520 59 23 H 1S -0.42469 60 24 H 1S -0.21101 61 25 H 1S 0.04926 62 26 H 1S 0.05938 63 27 H 1S 0.03988 64 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1.06111 49 1PZ 0.00000 0.00000 0.00000 1.08070 50 20 C 1S 0.00000 0.00000 0.00000 0.00000 1.08785 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.09187 52 1PY 0.00000 0.99799 53 1PZ 0.00000 0.00000 1.06197 54 21 C 1S 0.00000 0.00000 0.00000 1.08734 55 1PX 0.00000 0.00000 0.00000 0.00000 1.03254 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PY 0.99822 57 1PZ 0.00000 1.13105 58 22 H 1S 0.00000 0.00000 0.87247 59 23 H 1S 0.00000 0.00000 0.00000 0.86118 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.87334 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 25 H 1S 0.85748 62 26 H 1S 0.00000 0.86351 63 27 H 1S 0.00000 0.00000 0.87816 64 28 H 1S 0.00000 0.00000 0.00000 0.86736 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.86905 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.87715 Gross orbital populations: 1 1 1 C 1S 1.08716 2 1PX 1.02472 3 1PY 1.06743 4 1PZ 1.08500 5 2 C 1S 1.08734 6 1PX 1.03253 7 1PY 0.99822 8 1PZ 1.13105 9 3 C 1S 1.08785 10 1PX 1.09187 11 1PY 0.99798 12 1PZ 1.06198 13 4 C 1S 1.07715 14 1PX 1.03576 15 1PY 1.06110 16 1PZ 1.08070 17 5 C 1S 1.10838 18 1PX 0.96055 19 1PY 0.96398 20 1PZ 1.02057 21 6 C 1S 1.10269 22 1PX 0.97378 23 1PY 0.99322 24 1PZ 1.04927 25 7 H 1S 0.87816 26 8 H 1S 0.86905 27 9 H 1S 0.87715 28 10 H 1S 0.86118 29 11 H 1S 0.87334 30 12 H 1S 0.85748 31 13 H 1S 0.86351 32 14 H 1S 0.87247 33 15 H 1S 0.86736 34 16 C 1S 1.08716 35 1PX 1.02473 36 1PY 1.06741 37 1PZ 1.08502 38 17 C 1S 1.10268 39 1PX 0.97377 40 1PY 0.99322 41 1PZ 1.04928 42 18 C 1S 1.10838 43 1PX 0.96056 44 1PY 0.96399 45 1PZ 1.02057 46 19 C 1S 1.07715 47 1PX 1.03575 48 1PY 1.06111 49 1PZ 1.08070 50 20 C 1S 1.08785 51 1PX 1.09187 52 1PY 0.99799 53 1PZ 1.06197 54 21 C 1S 1.08734 55 1PX 1.03254 56 1PY 0.99822 57 1PZ 1.13105 58 22 H 1S 0.87247 59 23 H 1S 0.86118 60 24 H 1S 0.87334 61 25 H 1S 0.85748 62 26 H 1S 0.86351 63 27 H 1S 0.87816 64 28 H 1S 0.86736 65 29 H 1S 0.86905 66 30 H 1S 0.87715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.264317 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.249143 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.239677 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254718 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.053484 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.118951 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878158 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869049 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877147 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861183 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.873341 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857481 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.863507 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.872473 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867362 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264320 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.118949 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.053509 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.254711 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.239677 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.249143 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.872473 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861184 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873339 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.857480 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.863509 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.878158 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.867361 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.869049 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877147 Mulliken charges: 1 1 C -0.264317 2 C -0.249143 3 C -0.239677 4 C -0.254718 5 C -0.053484 6 C -0.118951 7 H 0.121842 8 H 0.130951 9 H 0.122853 10 H 0.138817 11 H 0.126659 12 H 0.142519 13 H 0.136493 14 H 0.127527 15 H 0.132638 16 C -0.264320 17 C -0.118949 18 C -0.053509 19 C -0.254711 20 C -0.239677 21 C -0.249143 22 H 0.127527 23 H 0.138816 24 H 0.126661 25 H 0.142520 26 H 0.136491 27 H 0.121842 28 H 0.132639 29 H 0.130951 30 H 0.122853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001159 2 C 0.004661 3 C 0.014803 4 C 0.024294 5 C -0.053484 6 C 0.008576 16 C 0.001157 17 C 0.008578 18 C -0.053509 19 C 0.024300 20 C 0.014805 21 C 0.004660 APT charges: 1 1 C -0.256423 2 C -0.225797 3 C -0.217151 4 C -0.299048 5 C 0.025865 6 C -0.085929 7 H 0.111670 8 H 0.121627 9 H 0.113677 10 H 0.118806 11 H 0.113911 12 H 0.139236 13 H 0.129864 14 H 0.094746 15 H 0.114945 16 C -0.256436 17 C -0.085918 18 C 0.025822 19 C -0.299035 20 C -0.217152 21 C -0.225798 22 H 0.094740 23 H 0.118808 24 H 0.113916 25 H 0.139235 26 H 0.129864 27 H 0.111670 28 H 0.114948 29 H 0.121626 30 H 0.113677 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023705 2 C 0.009506 3 C 0.009464 4 C -0.029948 5 C 0.025865 6 C 0.008816 16 C -0.023711 17 C 0.008821 18 C 0.025822 19 C -0.029936 20 C 0.009465 21 C 0.009505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0275 Z= -0.6221 Tot= 0.6227 N-N= 4.191724931652D+02 E-N=-7.544190189274D+02 KE=-4.369561560120D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.118500 -1.183256 2 O -1.055133 -1.124174 3 O -1.005678 -1.063304 4 O -0.964673 -1.033830 5 O -0.932971 -1.001291 6 O -0.861074 -0.922766 7 O -0.815866 -0.871688 8 O -0.790713 -0.843400 9 O -0.724926 -0.790102 10 O -0.714604 -0.779400 11 O -0.701045 -0.764932 12 O -0.616248 -0.662030 13 O -0.600827 -0.630288 14 O -0.568686 -0.613745 15 O -0.548603 -0.601617 16 O -0.542970 -0.592966 17 O -0.532850 -0.579269 18 O -0.522620 -0.566825 19 O -0.512444 -0.518514 20 O -0.509649 -0.561912 21 O -0.478411 -0.508621 22 O -0.466903 -0.522072 23 O -0.461504 -0.503412 24 O -0.451986 -0.472522 25 O -0.442542 -0.486866 26 O -0.437113 -0.499624 27 O -0.424457 -0.492309 28 O -0.417417 -0.476438 29 O -0.404856 -0.477732 30 O -0.402956 -0.452908 31 O -0.389046 -0.428020 32 O -0.369826 -0.419015 33 O -0.322510 -0.402959 34 V 0.057416 -0.303886 35 V 0.133225 -0.245342 36 V 0.137361 -0.244755 37 V 0.152528 -0.221164 38 V 0.156511 -0.221323 39 V 0.158203 -0.204906 40 V 0.162835 -0.225131 41 V 0.167298 -0.234978 42 V 0.169098 -0.218116 43 V 0.175478 -0.238347 44 V 0.180936 -0.220991 45 V 0.185666 -0.238295 46 V 0.191176 -0.243618 47 V 0.194852 -0.242724 48 V 0.213039 -0.265591 49 V 0.213418 -0.274290 50 V 0.216307 -0.248663 51 V 0.217777 -0.260179 52 V 0.222137 -0.257410 53 V 0.224057 -0.251155 54 V 0.224241 -0.255503 55 V 0.228965 -0.254083 56 V 0.231246 -0.243128 57 V 0.234946 -0.272046 58 V 0.238207 -0.283085 59 V 0.239227 -0.274218 60 V 0.239884 -0.271810 61 V 0.241881 -0.276194 62 V 0.242821 -0.269248 63 V 0.243585 -0.265120 64 V 0.244006 -0.262887 65 V 0.253345 -0.218277 66 V 0.254761 -0.265745 Total kinetic energy from orbitals=-4.369561560120D+01 Exact polarizability: 115.751 -0.001 78.312 0.000 -1.411 64.287 Approx polarizability: 74.521 -0.001 54.912 0.000 -1.448 47.337 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 --- -2.4932 -1.8818 -1.4914 -0.0111 0.2041 0.2151 Low frequencies --- 79.0679 92.2772 144.4915 Diagonal vibrational polarizability: 6.3125929 4.8200079 8.9462350 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 -- 79.0679 92.2771 144.4915 Red. masses -- 2.9620 2.6386 2.1313 Frc consts -- 0.0109 0.0132 0.0262 IR Inten -- 0.6903 0.0021 0.1704 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.05 -0.07 0.06 -0.12 0.04 -0.04 0.10 2 6 0.10 -0.02 0.12 -0.04 0.02 -0.09 -0.01 0.02 -0.05 3 6 0.18 -0.01 0.10 0.04 0.08 0.08 -0.11 0.01 -0.04 4 6 0.02 0.01 -0.03 0.05 0.00 0.15 0.06 -0.03 0.11 5 6 0.00 0.01 -0.10 0.02 0.00 0.04 0.02 0.00 0.06 6 6 0.00 0.01 -0.08 0.00 -0.02 -0.02 0.00 -0.01 0.05 7 1 0.21 -0.03 0.26 0.07 0.04 0.16 -0.15 0.03 -0.21 8 1 -0.02 -0.04 0.20 -0.01 -0.12 -0.12 0.08 0.06 -0.11 9 1 0.19 -0.03 0.19 -0.10 0.07 -0.17 -0.08 0.03 -0.10 10 1 0.13 0.09 -0.10 -0.11 0.18 -0.10 0.02 -0.18 0.12 11 1 -0.02 -0.01 -0.08 -0.11 0.02 -0.24 0.14 0.01 0.20 12 1 -0.08 0.07 0.03 0.05 -0.13 0.18 0.14 -0.19 0.09 13 1 0.04 -0.02 -0.11 0.10 0.05 0.25 0.11 0.05 0.25 14 1 -0.02 0.02 -0.07 0.04 -0.09 -0.06 -0.06 -0.01 0.08 15 1 0.33 0.00 0.02 0.06 0.22 0.07 -0.28 -0.02 0.06 16 6 -0.05 0.01 -0.05 -0.07 -0.06 0.12 0.04 0.04 -0.10 17 6 0.00 0.01 -0.08 0.00 0.02 0.02 0.00 0.01 -0.05 18 6 0.00 0.01 -0.10 0.02 0.00 -0.04 0.02 0.00 -0.06 19 6 -0.02 0.01 -0.03 0.05 0.00 -0.15 0.06 0.03 -0.11 20 6 -0.18 -0.01 0.10 0.04 -0.08 -0.08 -0.11 -0.01 0.04 21 6 -0.10 -0.02 0.12 -0.04 -0.02 0.09 -0.01 -0.02 0.05 22 1 0.02 0.02 -0.07 0.04 0.09 0.06 -0.06 0.01 -0.08 23 1 -0.13 0.09 -0.10 -0.11 -0.18 0.10 0.02 0.18 -0.12 24 1 0.02 -0.01 -0.08 -0.11 -0.02 0.24 0.13 -0.01 -0.20 25 1 0.08 0.07 0.03 0.05 0.13 -0.18 0.14 0.19 -0.09 26 1 -0.04 -0.02 -0.11 0.10 -0.05 -0.25 0.11 -0.05 -0.25 27 1 -0.21 -0.03 0.26 0.07 -0.04 -0.16 -0.15 -0.03 0.21 28 1 -0.33 0.00 0.02 0.06 -0.22 -0.07 -0.28 0.02 -0.06 29 1 0.02 -0.04 0.20 -0.01 0.12 0.12 0.08 -0.06 0.11 30 1 -0.19 -0.03 0.19 -0.10 -0.07 0.17 -0.08 -0.03 0.10 4 5 6 A A A Frequencies -- 174.9129 228.9883 261.3204 Red. masses -- 2.6283 2.0772 1.6923 Frc consts -- 0.0474 0.0642 0.0681 IR Inten -- 0.0996 2.6462 0.7586 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.02 0.01 -0.10 0.03 -0.06 -0.02 0.04 -0.08 2 6 0.07 0.10 0.08 -0.06 -0.01 0.03 0.02 0.03 0.10 3 6 -0.08 0.05 -0.04 -0.01 -0.01 0.02 -0.06 -0.02 -0.06 4 6 -0.09 0.02 -0.04 -0.10 0.03 -0.08 0.04 -0.01 0.02 5 6 0.00 -0.08 0.01 0.00 -0.03 0.07 0.03 0.00 0.02 6 6 0.01 -0.09 -0.03 0.00 -0.04 0.05 0.00 -0.02 -0.02 7 1 -0.14 0.13 -0.14 0.02 -0.02 0.12 -0.11 0.01 -0.24 8 1 -0.02 0.25 0.15 -0.13 -0.03 0.08 -0.15 0.15 0.23 9 1 0.21 0.11 0.18 -0.02 -0.02 0.08 0.19 -0.01 0.26 10 1 0.19 -0.09 -0.02 -0.13 0.22 -0.05 0.01 0.20 -0.10 11 1 0.22 0.00 0.04 -0.18 -0.02 -0.22 -0.10 0.00 -0.21 12 1 -0.07 0.11 -0.07 -0.11 0.28 -0.13 0.10 -0.08 -0.01 13 1 -0.20 -0.03 -0.05 -0.25 -0.07 -0.24 0.06 0.02 0.08 14 1 -0.03 -0.10 -0.01 0.04 -0.10 0.01 0.02 -0.08 -0.04 15 1 -0.14 -0.08 -0.01 0.10 0.00 -0.04 -0.19 -0.14 0.02 16 6 -0.12 -0.02 0.01 0.10 0.03 -0.06 -0.02 -0.04 0.08 17 6 -0.01 -0.09 -0.03 0.00 -0.04 0.05 0.00 0.02 0.02 18 6 0.00 -0.08 0.01 0.00 -0.03 0.07 0.03 0.00 -0.02 19 6 0.09 0.02 -0.04 0.10 0.03 -0.08 0.04 0.01 -0.02 20 6 0.08 0.05 -0.04 0.01 -0.01 0.02 -0.06 0.02 0.06 21 6 -0.07 0.10 0.08 0.06 -0.01 0.03 0.02 -0.03 -0.10 22 1 0.03 -0.10 -0.01 -0.04 -0.10 0.01 0.02 0.08 0.04 23 1 -0.19 -0.09 -0.02 0.13 0.22 -0.05 0.01 -0.20 0.10 24 1 -0.22 0.00 0.04 0.18 -0.02 -0.22 -0.10 0.00 0.21 25 1 0.07 0.11 -0.07 0.11 0.28 -0.13 0.10 0.08 0.01 26 1 0.20 -0.03 -0.05 0.25 -0.07 -0.24 0.06 -0.02 -0.08 27 1 0.14 0.13 -0.14 -0.02 -0.02 0.12 -0.11 -0.01 0.24 28 1 0.14 -0.08 -0.01 -0.10 0.00 -0.04 -0.19 0.14 -0.02 29 1 0.02 0.25 0.15 0.13 -0.03 0.08 -0.15 -0.15 -0.22 30 1 -0.21 0.11 0.18 0.02 -0.02 0.08 0.19 0.01 -0.26 7 8 9 A A A Frequencies -- 263.7366 370.7266 392.5029 Red. masses -- 1.7992 3.1516 3.7617 Frc consts -- 0.0737 0.2552 0.3414 IR Inten -- 0.1216 2.3381 1.0735 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.07 -0.08 0.03 0.06 0.05 0.16 0.02 2 6 0.00 0.01 -0.10 -0.09 0.02 0.01 0.13 0.03 -0.05 3 6 0.06 0.06 0.04 0.02 0.03 -0.01 0.10 0.00 -0.11 4 6 -0.06 0.02 -0.03 0.04 0.10 -0.05 0.05 -0.13 -0.05 5 6 0.00 -0.05 -0.01 0.15 0.02 0.15 0.01 -0.05 0.09 6 6 0.01 -0.03 0.04 0.00 -0.02 0.12 0.03 -0.02 0.14 7 1 0.11 0.04 0.24 0.06 -0.05 0.00 0.06 0.07 -0.09 8 1 0.15 -0.08 -0.21 -0.07 0.01 0.00 0.17 0.05 -0.08 9 1 -0.16 0.05 -0.24 -0.13 -0.02 0.00 0.06 -0.06 -0.05 10 1 0.00 -0.18 0.10 -0.15 0.10 0.10 0.00 0.39 0.04 11 1 0.16 0.01 0.16 -0.09 0.01 -0.03 -0.02 0.10 -0.19 12 1 -0.12 0.15 -0.02 0.11 0.39 -0.17 0.11 -0.18 -0.07 13 1 -0.15 -0.03 -0.10 -0.16 -0.02 -0.21 0.05 -0.11 0.01 14 1 0.00 0.01 0.05 -0.12 -0.14 0.13 0.03 -0.08 0.11 15 1 0.21 0.17 -0.04 0.05 0.06 -0.03 0.12 -0.02 -0.12 16 6 -0.05 -0.03 0.07 -0.08 -0.03 -0.06 -0.05 0.16 0.02 17 6 -0.01 -0.03 0.04 0.00 0.02 -0.12 -0.03 -0.02 0.14 18 6 0.00 -0.05 -0.01 0.15 -0.02 -0.15 -0.01 -0.05 0.09 19 6 0.06 0.02 -0.03 0.04 -0.10 0.05 -0.05 -0.13 -0.05 20 6 -0.06 0.06 0.04 0.02 -0.03 0.01 -0.10 0.00 -0.11 21 6 0.00 0.01 -0.10 -0.09 -0.02 -0.01 -0.13 0.03 -0.05 22 1 0.00 0.01 0.05 -0.12 0.14 -0.13 -0.03 -0.08 0.11 23 1 0.00 -0.18 0.10 -0.15 -0.10 -0.10 0.00 0.39 0.04 24 1 -0.16 0.01 0.16 -0.09 -0.01 0.03 0.02 0.10 -0.19 25 1 0.12 0.15 -0.02 0.11 -0.39 0.17 -0.11 -0.18 -0.07 26 1 0.15 -0.03 -0.10 -0.16 0.02 0.21 -0.05 -0.11 0.01 27 1 -0.11 0.04 0.24 0.06 0.05 0.00 -0.06 0.07 -0.09 28 1 -0.21 0.17 -0.04 0.05 -0.06 0.03 -0.12 -0.02 -0.12 29 1 -0.15 -0.08 -0.21 -0.07 -0.01 0.00 -0.17 0.05 -0.08 30 1 0.16 0.05 -0.24 -0.13 0.02 0.00 -0.06 -0.06 -0.05 10 11 12 A A A Frequencies -- 436.8739 440.1754 449.7697 Red. masses -- 3.2631 3.2678 2.7527 Frc consts -- 0.3669 0.3730 0.3281 IR Inten -- 8.4109 0.5291 4.1877 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.03 -0.03 0.12 0.08 -0.01 0.14 0.03 2 6 0.12 -0.09 -0.05 0.00 0.08 -0.01 0.09 -0.07 -0.02 3 6 -0.02 -0.09 0.05 0.11 0.05 -0.12 -0.02 -0.09 0.02 4 6 -0.01 0.05 -0.01 0.05 -0.11 -0.05 -0.02 -0.02 0.00 5 6 0.01 0.10 0.19 -0.04 -0.02 -0.05 -0.07 0.08 0.05 6 6 0.01 0.05 -0.09 -0.13 0.01 0.06 0.06 0.11 0.08 7 1 -0.07 -0.03 -0.06 0.14 0.05 0.01 -0.08 -0.02 -0.08 8 1 0.22 -0.17 -0.14 0.00 0.14 0.00 0.21 -0.16 -0.12 9 1 0.02 -0.02 -0.17 -0.04 -0.06 0.05 -0.07 -0.08 -0.13 10 1 0.13 -0.04 -0.06 -0.03 0.12 0.07 -0.06 0.38 0.04 11 1 0.02 0.01 0.06 0.01 0.12 0.06 -0.22 0.06 -0.11 12 1 0.04 0.30 -0.11 0.08 -0.32 -0.01 -0.01 -0.02 -0.01 13 1 -0.08 -0.06 -0.24 0.14 -0.02 0.12 0.06 -0.02 -0.06 14 1 -0.05 -0.07 -0.09 -0.23 0.02 0.10 0.06 0.15 0.08 15 1 -0.11 -0.17 0.09 0.23 0.12 -0.18 -0.11 -0.16 0.06 16 6 -0.08 0.00 -0.03 -0.03 -0.12 -0.08 -0.01 -0.14 -0.03 17 6 -0.01 0.05 -0.09 -0.13 -0.01 -0.06 0.06 -0.11 -0.08 18 6 -0.01 0.10 0.19 -0.04 0.02 0.05 -0.07 -0.08 -0.05 19 6 0.01 0.05 -0.01 0.05 0.11 0.05 -0.02 0.02 0.00 20 6 0.02 -0.09 0.05 0.11 -0.05 0.12 -0.02 0.09 -0.02 21 6 -0.12 -0.09 -0.05 0.00 -0.08 0.01 0.09 0.07 0.02 22 1 0.05 -0.07 -0.09 -0.23 -0.02 -0.10 0.06 -0.15 -0.08 23 1 -0.13 -0.04 -0.06 -0.03 -0.12 -0.07 -0.06 -0.38 -0.04 24 1 -0.02 0.01 0.06 0.01 -0.12 -0.06 -0.22 -0.06 0.11 25 1 -0.04 0.30 -0.11 0.08 0.32 0.01 -0.01 0.02 0.01 26 1 0.08 -0.06 -0.24 0.14 0.02 -0.12 0.06 0.02 0.06 27 1 0.07 -0.03 -0.06 0.14 -0.05 -0.01 -0.08 0.02 0.08 28 1 0.11 -0.17 0.09 0.23 -0.12 0.18 -0.11 0.16 -0.06 29 1 -0.22 -0.17 -0.14 0.00 -0.14 0.00 0.21 0.16 0.12 30 1 -0.02 -0.02 -0.17 -0.04 0.06 -0.05 -0.07 0.08 0.13 13 14 15 A A A Frequencies -- 496.4821 554.9260 647.0085 Red. masses -- 3.0328 2.2134 2.5005 Frc consts -- 0.4404 0.4016 0.6167 IR Inten -- 3.1976 4.7613 0.3817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.03 -0.01 -0.06 -0.01 0.00 -0.05 -0.01 2 6 -0.11 0.00 0.04 -0.07 0.04 0.00 -0.06 0.01 0.00 3 6 0.01 0.02 -0.01 0.07 0.03 -0.08 -0.01 0.00 -0.04 4 6 0.09 0.10 0.00 0.06 -0.03 -0.03 -0.07 -0.10 0.00 5 6 0.01 0.12 -0.12 0.01 0.05 0.14 -0.05 -0.02 0.08 6 6 0.06 0.13 -0.02 -0.02 -0.01 -0.05 0.17 0.01 0.08 7 1 0.07 -0.10 -0.03 0.15 -0.04 0.11 0.06 -0.02 0.27 8 1 -0.17 0.03 0.10 -0.22 0.16 0.13 -0.21 0.14 0.12 9 1 -0.05 -0.04 0.11 0.08 -0.03 0.16 0.12 -0.03 0.16 10 1 -0.10 -0.11 0.05 0.01 -0.29 0.00 -0.11 0.00 0.06 11 1 -0.09 0.00 0.14 0.13 0.01 0.17 0.00 -0.06 -0.07 12 1 0.07 -0.10 0.06 0.16 -0.04 -0.09 0.00 -0.21 -0.01 13 1 0.28 0.19 0.10 0.04 -0.03 0.00 -0.05 -0.05 0.11 14 1 0.16 0.34 -0.01 -0.05 -0.11 -0.05 0.22 0.04 0.05 15 1 0.00 0.05 0.00 0.23 0.15 -0.15 0.23 0.15 -0.15 16 6 -0.08 0.02 -0.03 0.01 -0.06 -0.01 0.00 0.05 0.01 17 6 0.06 -0.13 0.02 0.02 -0.01 -0.05 0.17 -0.01 -0.08 18 6 0.01 -0.12 0.12 -0.01 0.05 0.14 -0.05 0.02 -0.08 19 6 0.09 -0.10 0.00 -0.06 -0.03 -0.03 -0.07 0.10 0.00 20 6 0.01 -0.02 0.01 -0.07 0.03 -0.08 -0.01 0.00 0.04 21 6 -0.11 0.00 -0.04 0.07 0.04 0.00 -0.06 -0.01 0.00 22 1 0.16 -0.34 0.01 0.05 -0.11 -0.05 0.22 -0.04 -0.05 23 1 -0.10 0.11 -0.05 -0.01 -0.29 0.00 -0.11 0.00 -0.06 24 1 -0.09 0.00 -0.14 -0.13 0.01 0.17 0.00 0.06 0.07 25 1 0.07 0.10 -0.06 -0.16 -0.04 -0.09 0.00 0.21 0.01 26 1 0.28 -0.19 -0.10 -0.04 -0.03 0.00 -0.05 0.05 -0.11 27 1 0.07 0.10 0.03 -0.15 -0.04 0.11 0.06 0.02 -0.27 28 1 0.00 -0.05 0.00 -0.23 0.15 -0.15 0.23 -0.15 0.15 29 1 -0.17 -0.03 -0.10 0.22 0.16 0.13 -0.21 -0.14 -0.12 30 1 -0.05 0.04 -0.11 -0.08 -0.03 0.16 0.12 0.03 -0.16 16 17 18 A A A Frequencies -- 699.7283 779.2211 831.9479 Red. masses -- 2.9849 1.9737 1.5964 Frc consts -- 0.8611 0.7061 0.6510 IR Inten -- 0.3258 12.6462 18.5812 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.06 -0.01 -0.04 0.00 -0.04 0.05 -0.01 2 6 0.02 -0.01 -0.04 -0.02 0.02 0.00 -0.02 0.03 -0.03 3 6 0.03 -0.03 -0.03 0.09 0.04 0.00 0.05 0.00 0.02 4 6 0.02 -0.01 0.01 0.13 0.07 0.02 0.03 -0.08 0.05 5 6 -0.05 0.13 0.20 0.03 -0.01 -0.01 -0.01 -0.06 -0.03 6 6 -0.07 0.08 -0.11 -0.01 -0.08 0.04 0.03 0.04 0.02 7 1 0.05 -0.02 0.06 0.03 -0.02 -0.41 -0.03 0.05 -0.24 8 1 -0.11 0.05 0.07 0.00 -0.05 -0.02 -0.14 0.02 0.06 9 1 0.15 -0.05 0.09 -0.07 0.02 -0.04 0.05 -0.02 0.07 10 1 0.11 -0.36 -0.09 -0.05 0.00 0.02 -0.10 -0.16 0.05 11 1 0.13 0.12 0.31 0.06 -0.05 -0.10 0.09 0.10 0.15 12 1 0.12 0.05 -0.08 0.06 0.35 -0.02 -0.12 0.25 0.05 13 1 0.04 -0.04 -0.09 0.00 -0.04 -0.19 -0.18 -0.23 -0.22 14 1 0.00 -0.03 -0.15 0.00 -0.10 0.03 0.11 0.13 0.01 15 1 0.09 0.02 -0.05 -0.24 -0.08 0.15 -0.20 -0.04 0.14 16 6 0.01 -0.02 0.06 0.01 -0.04 0.00 -0.04 -0.05 0.01 17 6 -0.07 -0.08 0.11 0.01 -0.08 0.04 0.03 -0.04 -0.02 18 6 -0.05 -0.13 -0.20 -0.03 -0.01 -0.01 -0.01 0.06 0.03 19 6 0.02 0.01 -0.01 -0.13 0.07 0.02 0.03 0.08 -0.05 20 6 0.03 0.03 0.03 -0.09 0.04 0.00 0.05 0.00 -0.02 21 6 0.02 0.01 0.04 0.02 0.02 0.00 -0.02 -0.03 0.03 22 1 0.00 0.03 0.15 0.00 -0.10 0.03 0.11 -0.13 -0.01 23 1 0.11 0.36 0.09 0.05 0.00 0.02 -0.10 0.16 -0.05 24 1 0.13 -0.12 -0.31 -0.06 -0.05 -0.10 0.09 -0.10 -0.15 25 1 0.12 -0.05 0.08 -0.06 0.35 -0.02 -0.12 -0.25 -0.05 26 1 0.04 0.04 0.09 0.00 -0.04 -0.19 -0.17 0.22 0.22 27 1 0.05 0.02 -0.06 -0.03 -0.02 -0.41 -0.03 -0.05 0.24 28 1 0.09 -0.02 0.05 0.24 -0.08 0.15 -0.20 0.04 -0.14 29 1 -0.11 -0.05 -0.07 0.00 -0.05 -0.02 -0.14 -0.02 -0.06 30 1 0.15 0.05 -0.09 0.07 0.02 -0.04 0.05 0.02 -0.07 19 20 21 A A A Frequencies -- 834.9586 839.9590 887.1466 Red. masses -- 1.6650 2.1257 1.8150 Frc consts -- 0.6839 0.8836 0.8416 IR Inten -- 5.5904 18.3200 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 -0.04 0.05 -0.08 -0.04 0.03 0.02 0.01 2 6 0.00 0.01 -0.05 0.05 -0.06 -0.10 0.05 -0.07 -0.12 3 6 0.03 -0.02 0.03 -0.02 0.00 -0.01 -0.03 -0.03 -0.01 4 6 -0.01 -0.09 0.05 0.01 0.06 0.03 0.00 0.06 0.05 5 6 -0.01 -0.04 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.06 6 6 0.01 0.06 0.00 0.10 0.03 0.09 -0.04 0.00 0.04 7 1 -0.05 0.06 -0.11 0.02 -0.03 0.10 0.02 -0.07 0.15 8 1 -0.17 0.03 0.09 -0.23 0.16 0.13 -0.23 0.21 0.12 9 1 0.14 -0.04 0.10 0.41 -0.03 0.19 0.39 -0.15 0.22 10 1 -0.07 -0.27 0.01 -0.11 0.04 0.06 -0.06 0.05 0.06 11 1 0.13 0.17 0.27 0.00 -0.11 -0.15 -0.01 0.01 0.00 12 1 -0.14 0.17 0.06 0.00 0.08 0.02 -0.05 0.13 0.06 13 1 -0.15 -0.20 -0.17 0.02 0.06 0.02 0.01 0.04 -0.01 14 1 0.06 0.08 -0.02 0.18 0.14 0.06 -0.17 -0.01 0.09 15 1 -0.14 -0.04 0.11 0.03 0.14 -0.02 0.02 0.18 -0.01 16 6 0.04 0.08 -0.04 -0.05 -0.08 -0.04 0.03 -0.02 -0.01 17 6 -0.01 0.06 0.00 -0.10 0.03 0.09 -0.04 0.00 -0.04 18 6 0.01 -0.04 -0.02 -0.01 0.01 -0.01 0.01 0.00 0.06 19 6 0.01 -0.09 0.05 -0.01 0.06 0.03 0.00 -0.06 -0.05 20 6 -0.03 -0.02 0.03 0.02 0.00 -0.01 -0.03 0.03 0.01 21 6 0.00 0.01 -0.05 -0.05 -0.06 -0.10 0.05 0.07 0.12 22 1 -0.06 0.08 -0.02 -0.18 0.14 0.06 -0.17 0.01 -0.09 23 1 0.07 -0.27 0.01 0.11 0.04 0.06 -0.06 -0.05 -0.06 24 1 -0.13 0.17 0.27 0.00 -0.11 -0.15 -0.01 -0.01 0.00 25 1 0.14 0.17 0.06 0.00 0.08 0.02 -0.05 -0.13 -0.06 26 1 0.15 -0.20 -0.17 -0.02 0.06 0.02 0.01 -0.04 0.01 27 1 0.05 0.06 -0.11 -0.02 -0.03 0.10 0.02 0.07 -0.15 28 1 0.14 -0.04 0.11 -0.03 0.14 -0.02 0.02 -0.18 0.01 29 1 0.17 0.03 0.09 0.23 0.16 0.13 -0.23 -0.21 -0.12 30 1 -0.14 -0.04 0.10 -0.41 -0.03 0.19 0.39 0.15 -0.22 22 23 24 A A A Frequencies -- 920.5755 923.6344 934.3676 Red. masses -- 2.5111 1.6325 1.5854 Frc consts -- 1.2538 0.8205 0.8155 IR Inten -- 28.0954 24.0575 6.1950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.13 0.01 0.04 0.03 0.07 -0.02 0.07 -0.06 2 6 0.04 -0.03 -0.04 -0.04 0.00 -0.02 -0.01 0.01 -0.01 3 6 0.14 0.09 -0.03 -0.06 -0.03 -0.02 0.01 -0.04 0.05 4 6 -0.03 0.04 -0.01 0.05 -0.03 0.07 -0.03 0.04 -0.06 5 6 -0.09 0.07 0.05 0.00 0.00 -0.03 0.00 0.00 -0.02 6 6 0.00 -0.04 0.04 -0.04 -0.01 -0.05 0.03 -0.04 0.07 7 1 -0.02 0.18 -0.42 0.06 -0.16 0.17 -0.03 0.01 -0.03 8 1 -0.08 -0.04 0.04 0.01 0.24 -0.02 -0.10 -0.16 0.05 9 1 0.10 -0.04 0.04 -0.02 -0.10 0.06 0.06 0.06 0.00 10 1 -0.11 0.05 0.06 0.06 0.25 0.01 -0.12 -0.25 0.05 11 1 -0.09 -0.17 -0.18 -0.09 -0.04 -0.11 0.28 0.15 0.13 12 1 -0.12 -0.05 0.08 0.02 0.29 -0.02 -0.05 -0.22 0.04 13 1 0.08 0.07 0.02 -0.11 -0.16 -0.19 0.21 0.14 0.06 14 1 -0.09 -0.06 0.06 -0.16 0.03 0.02 -0.07 -0.26 0.04 15 1 -0.18 -0.12 0.12 0.05 0.25 -0.05 -0.03 -0.18 0.05 16 6 -0.02 0.13 -0.01 -0.04 0.02 0.07 -0.02 -0.07 0.06 17 6 0.00 0.04 -0.04 0.04 -0.01 -0.05 0.03 0.04 -0.07 18 6 -0.09 -0.07 -0.05 0.00 0.00 -0.03 0.00 0.00 0.02 19 6 -0.03 -0.04 0.01 -0.05 -0.03 0.07 -0.03 -0.04 0.06 20 6 0.14 -0.09 0.03 0.06 -0.03 -0.02 0.01 0.04 -0.05 21 6 0.04 0.03 0.04 0.04 0.00 -0.02 -0.01 -0.01 0.01 22 1 -0.09 0.06 -0.06 0.16 0.03 0.02 -0.07 0.26 -0.04 23 1 -0.11 -0.05 -0.06 -0.06 0.25 0.01 -0.12 0.25 -0.05 24 1 -0.09 0.17 0.18 0.09 -0.04 -0.11 0.28 -0.15 -0.13 25 1 -0.12 0.05 -0.08 -0.02 0.29 -0.02 -0.05 0.21 -0.04 26 1 0.08 -0.07 -0.02 0.11 -0.16 -0.19 0.21 -0.14 -0.06 27 1 -0.02 -0.18 0.42 -0.06 -0.16 0.17 -0.03 -0.01 0.03 28 1 -0.18 0.12 -0.12 -0.05 0.25 -0.05 -0.03 0.18 -0.05 29 1 -0.08 0.04 -0.04 -0.01 0.24 -0.02 -0.10 0.16 -0.05 30 1 0.10 0.04 -0.04 0.02 -0.10 0.06 0.06 -0.06 0.00 25 26 27 A A A Frequencies -- 936.5598 955.3886 958.4356 Red. masses -- 2.0955 2.1451 1.8618 Frc consts -- 1.0830 1.1536 1.0077 IR Inten -- 13.2647 13.4623 0.6383 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.03 0.05 -0.03 -0.06 -0.07 0.02 0.00 2 6 -0.01 0.00 -0.04 -0.06 0.10 0.04 0.07 -0.07 0.01 3 6 -0.05 -0.08 0.04 -0.06 -0.05 0.06 0.02 0.06 -0.04 4 6 0.02 0.08 -0.03 0.06 -0.08 -0.04 -0.07 0.04 0.00 5 6 0.00 0.02 -0.03 0.00 0.03 0.00 0.07 -0.08 0.01 6 6 -0.06 -0.09 0.05 0.07 0.02 0.04 0.00 0.04 -0.01 7 1 0.04 -0.19 0.16 0.01 -0.10 0.12 -0.06 0.18 -0.02 8 1 -0.10 0.01 0.04 0.05 -0.07 -0.04 0.02 -0.11 0.02 9 1 0.11 -0.03 0.06 -0.09 0.32 -0.15 0.04 -0.13 0.04 10 1 -0.04 -0.14 0.03 -0.03 -0.01 0.00 0.01 -0.14 -0.03 11 1 0.31 0.17 0.09 0.24 -0.02 -0.20 -0.21 0.05 0.28 12 1 0.01 -0.05 0.01 0.06 0.01 -0.06 0.07 -0.13 -0.04 13 1 0.26 0.14 -0.02 0.15 -0.10 -0.22 -0.27 0.09 0.34 14 1 -0.13 -0.30 0.02 0.24 0.18 -0.01 0.09 0.06 -0.03 15 1 0.05 0.01 -0.01 0.04 -0.02 -0.01 0.04 -0.10 -0.04 16 6 -0.02 0.11 -0.03 -0.05 -0.03 -0.06 -0.07 -0.02 0.00 17 6 0.06 -0.09 0.05 -0.07 0.02 0.04 0.00 -0.04 0.01 18 6 0.00 0.02 -0.03 0.00 0.03 0.00 0.07 0.08 -0.01 19 6 -0.02 0.08 -0.03 -0.06 -0.08 -0.04 -0.07 -0.04 0.00 20 6 0.05 -0.08 0.04 0.06 -0.05 0.06 0.02 -0.06 0.04 21 6 0.01 0.00 -0.04 0.06 0.10 0.04 0.07 0.07 -0.01 22 1 0.13 -0.30 0.02 -0.24 0.18 -0.01 0.09 -0.06 0.03 23 1 0.04 -0.14 0.03 0.03 -0.01 0.00 0.01 0.14 0.03 24 1 -0.31 0.17 0.09 -0.24 -0.02 -0.20 -0.21 -0.05 -0.28 25 1 -0.01 -0.05 0.01 -0.06 0.01 -0.06 0.07 0.13 0.04 26 1 -0.26 0.14 -0.02 -0.15 -0.10 -0.22 -0.27 -0.09 -0.34 27 1 -0.04 -0.19 0.16 -0.01 -0.10 0.12 -0.06 -0.18 0.02 28 1 -0.05 0.00 -0.01 -0.04 -0.02 -0.01 0.04 0.10 0.04 29 1 0.10 0.01 0.04 -0.05 -0.07 -0.04 0.02 0.11 -0.02 30 1 -0.11 -0.03 0.06 0.09 0.32 -0.15 0.04 0.13 -0.04 28 29 30 A A A Frequencies -- 1017.4697 1037.8546 1059.0015 Red. masses -- 1.5822 1.5649 2.2997 Frc consts -- 0.9650 0.9931 1.5195 IR Inten -- 4.0091 0.0999 14.8443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.05 -0.02 -0.06 -0.01 -0.09 -0.04 -0.01 2 6 0.01 -0.02 0.06 0.04 0.03 -0.03 0.10 0.01 -0.02 3 6 -0.03 -0.01 -0.05 -0.04 0.02 0.06 -0.06 0.03 0.01 4 6 0.04 0.06 0.04 0.03 -0.05 -0.05 0.05 -0.03 0.00 5 6 0.03 -0.07 -0.01 0.04 0.01 0.00 -0.01 0.06 -0.03 6 6 0.05 0.01 0.02 -0.04 0.04 0.02 -0.13 -0.08 0.05 7 1 0.07 -0.15 0.09 -0.12 0.23 0.12 -0.15 0.32 0.21 8 1 0.13 -0.07 -0.05 -0.11 -0.14 0.06 0.04 -0.02 0.00 9 1 -0.12 -0.05 -0.04 0.24 0.35 -0.07 0.16 0.16 -0.04 10 1 0.15 -0.14 -0.12 -0.13 0.01 0.06 0.10 -0.08 -0.10 11 1 -0.01 0.08 0.19 -0.04 -0.05 -0.06 -0.16 -0.01 0.13 12 1 0.27 0.12 -0.16 0.15 -0.05 -0.12 0.15 0.11 -0.11 13 1 -0.24 0.02 0.18 0.02 -0.04 -0.04 0.04 -0.06 -0.12 14 1 0.25 0.06 -0.06 -0.09 0.26 0.09 0.16 0.19 0.00 15 1 0.11 0.04 -0.10 0.05 -0.11 -0.01 0.12 -0.02 -0.08 16 6 0.01 0.04 -0.05 -0.02 0.06 0.01 0.09 -0.04 -0.01 17 6 -0.05 0.01 0.02 -0.04 -0.04 -0.02 0.13 -0.08 0.05 18 6 -0.03 -0.07 -0.01 0.04 -0.01 0.00 0.01 0.06 -0.03 19 6 -0.04 0.06 0.04 0.03 0.05 0.05 -0.05 -0.03 0.00 20 6 0.03 -0.01 -0.05 -0.04 -0.02 -0.06 0.06 0.03 0.01 21 6 -0.01 -0.02 0.06 0.04 -0.03 0.03 -0.10 0.01 -0.02 22 1 -0.25 0.06 -0.06 -0.09 -0.26 -0.09 -0.16 0.19 0.00 23 1 -0.15 -0.14 -0.12 -0.13 -0.01 -0.06 -0.10 -0.08 -0.10 24 1 0.01 0.08 0.19 -0.04 0.05 0.06 0.16 -0.01 0.13 25 1 -0.27 0.12 -0.16 0.15 0.05 0.12 -0.15 0.11 -0.11 26 1 0.24 0.02 0.18 0.02 0.04 0.04 -0.04 -0.06 -0.12 27 1 -0.07 -0.15 0.09 -0.12 -0.23 -0.12 0.15 0.32 0.21 28 1 -0.11 0.04 -0.10 0.05 0.11 0.01 -0.12 -0.02 -0.08 29 1 -0.13 -0.07 -0.05 -0.11 0.14 -0.06 -0.04 -0.02 0.00 30 1 0.12 -0.05 -0.04 0.24 -0.35 0.07 -0.16 0.16 -0.04 31 32 33 A A A Frequencies -- 1073.1087 1083.8112 1084.7597 Red. masses -- 1.1639 1.2284 1.1696 Frc consts -- 0.7897 0.8502 0.8109 IR Inten -- 0.2517 0.1307 0.2043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.02 0.02 0.03 0.01 -0.01 2 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 3 6 0.02 -0.02 -0.03 0.03 -0.03 -0.01 0.03 -0.03 -0.02 4 6 -0.03 0.01 0.01 -0.03 0.02 0.03 -0.01 0.03 0.03 5 6 -0.02 0.02 0.02 -0.01 0.02 0.01 -0.02 0.00 0.00 6 6 -0.02 -0.04 0.01 -0.04 -0.04 -0.04 -0.03 -0.02 -0.01 7 1 0.05 -0.09 -0.06 -0.03 0.07 0.00 0.05 -0.08 -0.04 8 1 0.11 0.18 -0.07 -0.04 -0.07 0.02 -0.04 -0.12 0.02 9 1 -0.13 -0.21 0.04 -0.04 -0.12 0.04 -0.03 -0.04 0.01 10 1 0.19 -0.02 -0.13 -0.22 0.03 0.15 -0.16 0.02 0.11 11 1 0.00 0.01 0.03 0.32 0.02 -0.21 0.35 0.02 -0.22 12 1 -0.26 -0.03 0.19 0.13 0.00 -0.08 0.21 0.03 -0.14 13 1 0.19 0.03 -0.10 -0.16 0.01 0.12 -0.23 0.02 0.19 14 1 0.32 0.21 -0.06 0.07 0.38 0.03 0.04 0.28 0.04 15 1 -0.05 0.10 0.02 0.05 -0.16 -0.03 0.04 -0.11 -0.02 16 6 0.00 0.00 -0.02 -0.01 0.02 0.02 0.03 -0.01 0.01 17 6 0.02 -0.04 0.01 0.04 -0.04 -0.04 -0.03 0.02 0.01 18 6 0.02 0.02 0.02 0.01 0.02 0.01 -0.02 0.00 0.00 19 6 0.03 0.01 0.01 0.03 0.02 0.03 -0.01 -0.03 -0.03 20 6 -0.02 -0.02 -0.03 -0.03 -0.03 -0.01 0.03 0.03 0.02 21 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 22 1 -0.32 0.21 -0.06 -0.07 0.38 0.03 0.05 -0.28 -0.04 23 1 -0.19 -0.02 -0.13 0.22 0.03 0.14 -0.16 -0.02 -0.11 24 1 0.00 0.01 0.03 -0.32 0.02 -0.21 0.35 -0.02 0.23 25 1 0.26 -0.03 0.19 -0.13 0.00 -0.08 0.21 -0.03 0.14 26 1 -0.19 0.03 -0.10 0.15 0.01 0.12 -0.24 -0.02 -0.19 27 1 -0.05 -0.09 -0.06 0.03 0.07 0.00 0.05 0.08 0.04 28 1 0.05 0.10 0.02 -0.05 -0.16 -0.03 0.04 0.11 0.02 29 1 -0.11 0.18 -0.07 0.04 -0.06 0.02 -0.04 0.12 -0.02 30 1 0.13 -0.21 0.04 0.04 -0.12 0.04 -0.03 0.04 -0.01 34 35 36 A A A Frequencies -- 1100.8534 1112.7420 1117.4406 Red. masses -- 1.8019 1.4283 1.3817 Frc consts -- 1.2866 1.0420 1.0165 IR Inten -- 6.9642 0.4682 1.6356 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.02 -0.03 0.01 0.04 -0.04 -0.03 -0.02 2 6 -0.07 -0.02 -0.03 0.01 0.02 -0.03 0.03 0.02 0.03 3 6 0.03 0.01 0.06 0.01 -0.02 0.03 -0.01 -0.02 -0.05 4 6 -0.03 -0.01 -0.08 -0.03 0.01 -0.03 0.00 0.01 0.06 5 6 0.03 -0.05 0.05 0.06 -0.02 0.05 0.00 0.01 -0.02 6 6 -0.02 0.05 -0.03 -0.03 -0.03 -0.05 0.05 0.02 0.00 7 1 0.15 -0.33 -0.21 -0.09 0.17 0.06 -0.12 0.26 0.15 8 1 -0.16 -0.03 0.06 0.03 0.22 -0.03 0.15 0.09 -0.06 9 1 0.11 0.14 0.00 -0.07 -0.24 0.09 -0.16 -0.20 0.02 10 1 0.13 0.14 -0.04 -0.10 0.06 0.07 -0.18 -0.09 0.08 11 1 -0.12 -0.02 0.01 0.12 0.00 -0.10 0.15 0.00 -0.10 12 1 -0.08 -0.19 0.03 -0.21 -0.11 0.15 -0.11 0.10 0.11 13 1 -0.06 0.06 0.15 0.24 0.06 -0.08 0.12 -0.03 -0.14 14 1 -0.05 0.10 0.01 0.20 0.27 -0.06 -0.06 -0.26 -0.03 15 1 -0.20 0.13 0.17 -0.01 -0.09 0.03 0.15 -0.14 -0.13 16 6 0.08 -0.02 -0.02 -0.03 -0.01 -0.04 0.04 -0.03 -0.02 17 6 -0.02 -0.05 0.03 -0.03 0.03 0.05 -0.05 0.02 0.00 18 6 0.03 0.05 -0.05 0.06 0.02 -0.05 0.00 0.01 -0.02 19 6 -0.03 0.01 0.08 -0.03 -0.01 0.03 0.00 0.01 0.06 20 6 0.03 -0.01 -0.06 0.01 0.02 -0.03 0.01 -0.02 -0.05 21 6 -0.07 0.02 0.03 0.01 -0.02 0.03 -0.03 0.02 0.03 22 1 -0.05 -0.10 -0.01 0.20 -0.27 0.06 0.06 -0.26 -0.03 23 1 0.13 -0.14 0.04 -0.10 -0.06 -0.07 0.18 -0.09 0.08 24 1 -0.12 0.02 -0.01 0.12 0.00 0.10 -0.15 0.00 -0.10 25 1 -0.08 0.19 -0.03 -0.21 0.11 -0.15 0.11 0.10 0.11 26 1 -0.06 -0.06 -0.15 0.24 -0.06 0.08 -0.12 -0.03 -0.14 27 1 0.15 0.33 0.21 -0.09 -0.17 -0.06 0.12 0.26 0.15 28 1 -0.20 -0.13 -0.17 -0.01 0.09 -0.03 -0.15 -0.14 -0.13 29 1 -0.16 0.03 -0.06 0.03 -0.22 0.03 -0.15 0.09 -0.06 30 1 0.11 -0.14 0.00 -0.07 0.24 -0.09 0.16 -0.20 0.02 37 38 39 A A A Frequencies -- 1152.1527 1163.4440 1167.9182 Red. masses -- 1.4955 1.5133 1.5250 Frc consts -- 1.1696 1.2069 1.2256 IR Inten -- 9.2629 0.2973 3.9687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.06 -0.02 0.01 0.03 -0.05 0.00 0.01 2 6 0.05 0.01 0.03 -0.01 0.02 -0.05 0.04 0.01 -0.02 3 6 -0.01 -0.01 -0.05 0.00 0.00 0.10 -0.01 0.02 0.08 4 6 0.00 0.03 0.01 0.02 0.00 -0.06 0.02 -0.01 -0.05 5 6 0.00 -0.02 0.03 0.02 -0.04 0.01 -0.05 0.02 -0.01 6 6 -0.03 -0.04 0.07 0.04 -0.01 -0.03 0.00 -0.08 0.03 7 1 0.13 -0.27 -0.05 -0.10 0.19 0.06 0.04 -0.09 -0.03 8 1 0.10 -0.09 -0.03 0.04 0.37 -0.05 0.08 0.23 -0.04 9 1 0.07 0.19 -0.07 -0.10 -0.30 0.11 0.01 -0.13 0.06 10 1 0.10 -0.11 -0.11 0.02 0.03 -0.01 0.05 -0.03 -0.04 11 1 0.00 0.02 0.08 -0.09 0.00 0.04 -0.04 0.02 0.08 12 1 -0.19 0.03 0.14 0.27 -0.05 -0.20 0.35 -0.02 -0.28 13 1 0.13 0.03 -0.06 0.10 0.05 0.02 -0.04 0.02 0.06 14 1 0.15 0.37 0.09 0.12 0.00 -0.06 0.26 0.03 -0.06 15 1 0.00 0.18 -0.04 -0.05 -0.10 0.10 -0.15 0.22 0.15 16 6 -0.04 0.01 0.05 0.02 0.01 0.02 -0.05 0.00 -0.01 17 6 -0.03 0.04 -0.07 -0.04 -0.01 -0.03 0.00 0.08 -0.03 18 6 0.00 0.02 -0.03 -0.02 -0.04 0.01 -0.05 -0.02 0.01 19 6 0.00 -0.03 -0.01 -0.02 0.00 -0.06 0.02 0.01 0.05 20 6 -0.01 0.01 0.05 0.00 0.00 0.10 -0.01 -0.02 -0.08 21 6 0.05 -0.01 -0.03 0.01 0.02 -0.05 0.04 -0.01 0.02 22 1 0.15 -0.38 -0.09 -0.12 -0.01 -0.06 0.26 -0.03 0.06 23 1 0.10 0.11 0.11 -0.01 0.03 -0.01 0.05 0.03 0.04 24 1 0.00 -0.02 -0.08 0.09 0.00 0.04 -0.04 -0.02 -0.08 25 1 -0.19 -0.03 -0.14 -0.27 -0.05 -0.20 0.35 0.02 0.28 26 1 0.13 -0.03 0.06 -0.10 0.05 0.02 -0.04 -0.02 -0.06 27 1 0.13 0.27 0.05 0.10 0.19 0.06 0.04 0.09 0.03 28 1 0.00 -0.18 0.04 0.05 -0.10 0.10 -0.15 -0.22 -0.15 29 1 0.10 0.09 0.03 -0.04 0.37 -0.05 0.08 -0.23 0.04 30 1 0.07 -0.19 0.07 0.10 -0.30 0.11 0.01 0.13 -0.06 40 41 42 A A A Frequencies -- 1180.8358 1184.2667 1186.3615 Red. masses -- 1.3842 1.8128 1.3821 Frc consts -- 1.1372 1.4980 1.1461 IR Inten -- 0.8649 2.1960 5.2989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.03 0.07 -0.02 -0.04 0.04 0.01 -0.01 2 6 0.07 -0.01 0.03 -0.07 -0.03 -0.01 -0.07 0.01 -0.04 3 6 -0.02 0.03 0.03 0.03 0.01 0.01 0.03 -0.03 0.01 4 6 -0.01 -0.04 -0.04 -0.02 -0.04 0.02 -0.01 0.02 0.03 5 6 -0.01 0.04 -0.01 -0.02 0.10 -0.05 -0.01 0.00 -0.01 6 6 -0.02 0.01 0.02 -0.03 0.02 0.08 -0.01 -0.05 0.05 7 1 0.10 -0.22 -0.04 -0.08 0.17 -0.01 -0.09 0.20 0.01 8 1 0.20 0.15 -0.06 -0.06 0.02 0.00 -0.14 -0.02 0.02 9 1 -0.03 -0.11 0.03 -0.10 -0.19 0.05 -0.02 -0.02 0.01 10 1 -0.20 -0.10 0.09 0.34 0.01 -0.20 0.40 0.05 -0.24 11 1 0.19 0.00 -0.11 0.12 -0.03 -0.13 -0.17 0.00 0.11 12 1 0.04 -0.05 -0.06 0.09 -0.02 -0.07 0.11 0.03 -0.06 13 1 -0.17 -0.03 0.09 -0.29 -0.07 0.10 0.06 0.01 -0.03 14 1 -0.01 -0.10 -0.02 0.00 -0.26 -0.01 0.09 0.17 0.05 15 1 -0.17 0.37 0.13 -0.02 -0.11 0.03 0.10 -0.29 -0.05 16 6 0.05 -0.03 -0.03 -0.07 -0.02 -0.04 0.04 -0.01 0.01 17 6 0.02 0.01 0.02 0.03 0.02 0.08 -0.01 0.05 -0.05 18 6 0.01 0.04 -0.01 0.02 0.10 -0.05 -0.01 0.00 0.01 19 6 0.01 -0.04 -0.04 0.02 -0.04 0.02 -0.01 -0.02 -0.03 20 6 0.02 0.03 0.03 -0.03 0.01 0.01 0.03 0.03 -0.01 21 6 -0.07 -0.01 0.03 0.07 -0.03 -0.01 -0.07 -0.01 0.04 22 1 0.01 -0.10 -0.02 0.00 -0.26 -0.01 0.09 -0.17 -0.05 23 1 0.20 -0.10 0.09 -0.34 0.01 -0.20 0.40 -0.05 0.24 24 1 -0.19 0.00 -0.11 -0.12 -0.03 -0.13 -0.17 0.00 -0.11 25 1 -0.04 -0.05 -0.06 -0.09 -0.02 -0.07 0.11 -0.03 0.06 26 1 0.17 -0.03 0.09 0.29 -0.07 0.10 0.06 -0.01 0.03 27 1 -0.10 -0.22 -0.04 0.08 0.17 -0.01 -0.09 -0.20 -0.01 28 1 0.17 0.37 0.13 0.02 -0.11 0.03 0.10 0.29 0.05 29 1 -0.20 0.15 -0.06 0.06 0.02 0.00 -0.14 0.02 -0.02 30 1 0.03 -0.11 0.03 0.10 -0.19 0.05 -0.02 0.02 -0.01 43 44 45 A A A Frequencies -- 1195.8003 1198.2004 1199.9073 Red. masses -- 1.6550 2.2763 1.6836 Frc consts -- 1.3944 1.9255 1.4282 IR Inten -- 0.0015 0.6403 0.3007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.08 0.06 0.06 0.01 -0.04 -0.01 0.06 2 6 0.01 0.06 -0.01 -0.02 -0.13 0.05 0.02 0.09 -0.04 3 6 0.03 -0.06 0.03 -0.06 0.13 -0.01 0.04 -0.09 -0.01 4 6 -0.02 0.01 0.00 0.05 -0.04 -0.05 -0.02 0.04 0.04 5 6 0.02 -0.01 -0.01 0.00 0.00 0.01 -0.02 -0.03 0.00 6 6 0.01 0.08 0.04 0.03 -0.03 -0.03 0.00 -0.01 -0.03 7 1 0.03 -0.08 -0.01 -0.12 0.25 0.08 0.09 -0.20 -0.06 8 1 0.20 0.40 -0.13 -0.13 -0.32 0.10 0.01 0.11 -0.02 9 1 -0.10 -0.12 0.01 -0.09 -0.22 0.07 0.17 0.32 -0.08 10 1 0.07 -0.09 -0.12 -0.07 -0.01 0.08 -0.15 0.09 0.12 11 1 0.00 -0.03 -0.06 0.10 0.04 -0.01 -0.21 -0.02 0.10 12 1 0.02 -0.07 -0.01 -0.05 0.07 0.01 0.03 0.00 0.00 13 1 -0.13 0.00 0.10 0.19 -0.01 -0.13 -0.03 0.02 0.05 14 1 -0.34 0.06 0.17 0.13 0.04 -0.05 0.20 -0.19 -0.15 15 1 0.00 -0.10 0.04 -0.08 0.23 0.02 0.12 -0.22 -0.06 16 6 -0.02 0.06 0.08 -0.06 0.06 0.01 -0.04 0.01 -0.06 17 6 0.01 -0.08 -0.04 -0.03 -0.03 -0.03 0.00 0.01 0.03 18 6 0.02 0.01 0.01 0.00 0.00 0.01 -0.02 0.03 0.00 19 6 -0.02 -0.01 0.00 -0.05 -0.04 -0.05 -0.02 -0.04 -0.04 20 6 0.03 0.06 -0.03 0.06 0.13 -0.01 0.04 0.09 0.01 21 6 0.01 -0.06 0.01 0.02 -0.13 0.05 0.02 -0.09 0.04 22 1 -0.34 -0.05 -0.17 -0.13 0.04 -0.05 0.20 0.19 0.15 23 1 0.07 0.09 0.12 0.07 -0.01 0.08 -0.15 -0.09 -0.12 24 1 0.00 0.03 0.06 -0.10 0.04 -0.01 -0.21 0.02 -0.10 25 1 0.02 0.07 0.01 0.05 0.07 0.01 0.03 0.00 0.00 26 1 -0.13 0.00 -0.10 -0.19 -0.01 -0.13 -0.03 -0.02 -0.05 27 1 0.03 0.08 0.01 0.12 0.26 0.08 0.09 0.20 0.06 28 1 0.00 0.10 -0.04 0.08 0.23 0.02 0.12 0.22 0.06 29 1 0.20 -0.40 0.13 0.13 -0.32 0.10 0.01 -0.11 0.02 30 1 -0.10 0.12 -0.01 0.09 -0.22 0.07 0.16 -0.32 0.08 46 47 48 A A A Frequencies -- 1232.9393 1249.4808 1251.8784 Red. masses -- 1.1178 1.4117 1.5019 Frc consts -- 1.0012 1.2985 1.3868 IR Inten -- 0.0365 8.5873 1.8090 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.02 -0.01 0.05 -0.03 -0.02 0.02 2 6 -0.01 -0.01 -0.01 0.01 0.05 0.00 0.02 0.06 0.00 3 6 0.00 0.01 0.00 0.03 -0.05 -0.03 0.03 -0.07 -0.03 4 6 0.01 -0.01 0.00 -0.07 0.02 0.04 -0.07 0.03 0.04 5 6 -0.01 0.03 -0.01 -0.01 0.01 -0.02 0.02 -0.02 0.00 6 6 -0.02 -0.01 -0.02 0.02 0.00 -0.02 0.03 0.02 -0.03 7 1 0.03 -0.05 -0.02 -0.04 0.08 0.00 -0.04 0.10 0.03 8 1 0.01 0.07 -0.01 -0.10 -0.29 0.06 -0.10 -0.30 0.06 9 1 0.08 0.12 -0.02 0.01 -0.01 0.03 -0.04 -0.07 0.03 10 1 -0.20 0.05 0.17 0.05 0.08 0.00 0.10 0.07 -0.06 11 1 -0.10 -0.01 0.04 0.02 -0.01 0.00 0.04 0.00 0.01 12 1 -0.08 0.02 0.06 0.25 -0.13 -0.16 0.20 -0.19 -0.11 13 1 -0.12 -0.02 0.07 0.09 -0.04 -0.21 0.10 -0.05 -0.23 14 1 0.42 -0.27 -0.27 0.19 -0.16 -0.13 -0.14 0.00 0.05 15 1 0.06 -0.14 -0.04 -0.14 0.31 0.09 -0.17 0.35 0.10 16 6 -0.03 0.01 0.04 0.02 -0.01 0.05 -0.03 0.02 -0.02 17 6 0.02 -0.01 -0.02 -0.02 0.00 -0.02 0.03 -0.02 0.03 18 6 0.01 0.03 -0.01 0.01 0.01 -0.02 0.02 0.02 0.00 19 6 -0.01 -0.01 0.00 0.07 0.02 0.04 -0.07 -0.03 -0.04 20 6 0.00 0.01 0.00 -0.03 -0.05 -0.03 0.03 0.07 0.03 21 6 0.01 -0.01 -0.01 -0.01 0.05 0.00 0.02 -0.06 0.00 22 1 -0.42 -0.27 -0.27 -0.19 -0.16 -0.13 -0.14 0.00 -0.05 23 1 0.20 0.05 0.17 -0.05 0.08 0.00 0.10 -0.07 0.06 24 1 0.10 -0.01 0.04 -0.02 -0.01 0.00 0.04 0.00 -0.01 25 1 0.08 0.02 0.06 -0.25 -0.13 -0.16 0.20 0.19 0.11 26 1 0.12 -0.02 0.07 -0.09 -0.04 -0.21 0.10 0.05 0.23 27 1 -0.03 -0.05 -0.02 0.04 0.08 0.01 -0.04 -0.10 -0.03 28 1 -0.06 -0.14 -0.04 0.14 0.31 0.09 -0.17 -0.35 -0.10 29 1 -0.01 0.07 -0.01 0.10 -0.29 0.06 -0.10 0.30 -0.06 30 1 -0.08 0.12 -0.02 -0.01 -0.01 0.03 -0.04 0.07 -0.03 49 50 51 A A A Frequencies -- 1270.6610 1273.4429 1278.1059 Red. masses -- 1.4859 1.3563 1.1262 Frc consts -- 1.4135 1.2958 1.0839 IR Inten -- 0.0278 24.4590 4.4440 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.05 0.06 0.03 -0.05 -0.01 -0.02 -0.01 2 6 -0.03 -0.03 0.03 -0.04 -0.03 0.03 0.02 0.01 0.00 3 6 0.02 0.03 -0.01 0.02 0.02 -0.02 0.00 -0.02 0.01 4 6 -0.03 0.02 0.03 -0.03 0.02 0.04 -0.02 -0.03 -0.01 5 6 -0.02 -0.07 0.01 -0.01 0.02 -0.01 -0.02 -0.04 0.01 6 6 -0.01 0.01 0.00 -0.01 -0.03 0.02 0.01 0.02 -0.01 7 1 0.02 0.01 0.02 0.03 0.00 0.06 -0.03 0.02 -0.10 8 1 0.13 0.12 -0.07 0.16 0.13 -0.09 -0.09 -0.02 0.07 9 1 0.02 0.03 0.01 0.05 0.06 0.02 -0.10 -0.03 -0.05 10 1 -0.28 -0.18 0.18 -0.20 -0.20 0.12 -0.01 0.11 0.00 11 1 -0.24 -0.04 -0.01 -0.28 -0.04 0.03 0.05 0.02 0.08 12 1 0.24 -0.01 -0.16 0.17 -0.26 -0.05 0.01 0.43 -0.13 13 1 0.31 0.01 -0.23 -0.03 -0.12 -0.30 0.32 0.19 0.28 14 1 -0.03 0.06 0.02 -0.09 0.08 0.07 -0.07 -0.01 0.02 15 1 -0.04 -0.04 0.03 -0.09 -0.06 0.05 0.07 0.09 -0.03 16 6 0.07 -0.02 0.05 -0.06 0.03 -0.05 -0.01 0.02 0.01 17 6 -0.01 -0.01 0.00 0.01 -0.03 0.02 0.01 -0.02 0.01 18 6 -0.02 0.07 -0.01 0.01 0.02 -0.01 -0.02 0.04 -0.01 19 6 -0.03 -0.02 -0.03 0.03 0.02 0.04 -0.02 0.03 0.01 20 6 0.02 -0.03 0.01 -0.02 0.02 -0.02 0.00 0.02 -0.01 21 6 -0.03 0.03 -0.03 0.04 -0.03 0.03 0.02 -0.01 0.00 22 1 -0.03 -0.06 -0.02 0.09 0.08 0.07 -0.07 0.01 -0.02 23 1 -0.27 0.18 -0.18 0.20 -0.20 0.12 -0.01 -0.11 0.00 24 1 -0.24 0.04 0.01 0.29 -0.04 0.03 0.05 -0.02 -0.08 25 1 0.24 0.01 0.16 -0.17 -0.26 -0.05 0.01 -0.43 0.13 26 1 0.31 -0.02 0.23 0.03 -0.12 -0.30 0.32 -0.19 -0.28 27 1 0.02 -0.01 -0.02 -0.03 0.00 0.06 -0.03 -0.02 0.10 28 1 -0.04 0.04 -0.03 0.09 -0.06 0.05 0.07 -0.09 0.03 29 1 0.13 -0.12 0.07 -0.16 0.13 -0.10 -0.09 0.02 -0.07 30 1 0.02 -0.03 -0.01 -0.05 0.06 0.02 -0.10 0.03 0.05 52 53 54 A A A Frequencies -- 1285.1264 1285.9318 1287.9037 Red. masses -- 1.1263 1.1245 1.1554 Frc consts -- 1.0960 1.0956 1.1292 IR Inten -- 38.8020 15.9601 2.2078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.04 -0.04 2 6 0.04 -0.01 0.00 -0.02 0.01 -0.01 0.01 -0.04 0.01 3 6 0.02 0.02 -0.04 -0.03 0.00 0.04 -0.01 0.02 0.02 4 6 -0.01 -0.01 0.00 0.03 0.03 0.00 0.00 0.02 0.01 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 6 6 0.02 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 7 1 0.12 -0.09 0.33 -0.10 0.04 -0.32 -0.02 -0.02 -0.16 8 1 -0.23 0.16 0.18 0.17 -0.13 -0.14 -0.10 0.16 0.09 9 1 -0.22 0.09 -0.23 0.17 -0.09 0.19 -0.14 0.03 -0.13 10 1 0.00 -0.01 0.00 0.02 0.07 -0.02 -0.07 0.37 0.01 11 1 -0.03 0.01 0.02 0.06 0.02 0.04 0.20 0.10 0.31 12 1 0.00 0.02 -0.01 -0.02 -0.20 0.08 0.07 -0.16 0.00 13 1 0.01 0.00 0.02 -0.14 -0.08 -0.13 -0.01 -0.07 -0.19 14 1 -0.08 0.05 0.04 -0.01 0.01 0.00 0.01 0.00 -0.01 15 1 -0.28 -0.18 0.13 0.31 0.12 -0.15 0.15 0.00 -0.07 16 6 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.04 0.04 17 6 0.02 0.03 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 18 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 19 6 -0.01 0.01 0.00 -0.03 0.03 0.00 0.00 -0.02 -0.01 20 6 0.02 -0.02 0.04 0.03 0.00 0.04 -0.01 -0.02 -0.02 21 6 0.04 0.01 0.00 0.02 0.01 -0.01 0.01 0.04 -0.01 22 1 -0.08 -0.05 -0.05 0.01 0.01 0.00 0.01 0.00 0.01 23 1 0.00 0.01 0.00 -0.02 0.07 -0.02 -0.07 -0.37 -0.01 24 1 -0.03 -0.01 -0.02 -0.06 0.02 0.04 0.20 -0.10 -0.31 25 1 0.00 -0.02 0.01 0.02 -0.20 0.08 0.07 0.16 0.00 26 1 0.01 0.00 -0.02 0.14 -0.08 -0.13 -0.01 0.07 0.19 27 1 0.12 0.08 -0.33 0.10 0.04 -0.32 -0.02 0.02 0.16 28 1 -0.28 0.18 -0.13 -0.31 0.12 -0.15 0.15 0.00 0.07 29 1 -0.23 -0.16 -0.18 -0.17 -0.13 -0.14 -0.10 -0.16 -0.09 30 1 -0.22 -0.09 0.23 -0.17 -0.09 0.19 -0.14 -0.03 0.13 55 56 57 A A A Frequencies -- 1288.3329 1291.2992 1291.9520 Red. masses -- 1.2174 1.1680 1.4445 Frc consts -- 1.1905 1.1475 1.4206 IR Inten -- 17.0338 39.1272 5.5902 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.02 0.03 -0.02 -0.05 0.00 0.05 0.01 2 6 -0.04 0.02 0.01 0.02 -0.03 0.02 0.03 0.01 0.00 3 6 0.02 -0.03 0.00 0.00 -0.01 0.02 -0.02 -0.01 0.03 4 6 -0.04 -0.04 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 5 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.03 0.01 6 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.06 -0.08 -0.06 7 1 -0.07 0.09 -0.14 -0.06 0.04 -0.24 -0.04 -0.04 -0.28 8 1 0.18 -0.08 -0.13 -0.17 0.20 0.15 -0.13 0.04 0.11 9 1 0.13 -0.01 0.13 -0.22 0.07 -0.21 -0.12 -0.01 -0.09 10 1 -0.10 -0.10 0.06 -0.13 0.25 0.05 -0.08 -0.20 0.06 11 1 -0.16 -0.03 0.01 0.05 0.07 0.29 -0.24 -0.03 -0.01 12 1 0.02 0.35 -0.13 0.08 0.02 -0.06 -0.02 -0.05 0.03 13 1 0.23 0.15 0.25 0.07 0.01 -0.03 -0.07 -0.03 -0.02 14 1 -0.03 0.00 0.02 -0.03 0.01 0.02 -0.28 0.19 0.16 15 1 0.07 0.16 -0.02 0.17 0.13 -0.07 0.26 0.09 -0.12 16 6 -0.04 0.01 -0.02 -0.03 -0.02 -0.05 0.00 -0.05 -0.01 17 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.06 0.08 0.06 18 6 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.03 -0.01 19 6 0.04 -0.04 0.00 0.03 0.00 0.02 0.00 0.00 0.00 20 6 -0.02 -0.03 0.00 0.00 -0.01 0.02 -0.02 0.01 -0.03 21 6 0.04 0.02 0.01 -0.02 -0.03 0.02 0.03 -0.01 0.00 22 1 0.03 0.00 0.02 0.03 0.01 0.02 -0.28 -0.19 -0.16 23 1 0.10 -0.10 0.06 0.13 0.25 0.05 -0.08 0.20 -0.06 24 1 0.17 -0.03 0.00 -0.05 0.07 0.29 -0.24 0.03 0.02 25 1 -0.02 0.35 -0.13 -0.08 0.02 -0.06 -0.02 0.05 -0.03 26 1 -0.23 0.15 0.25 -0.07 0.01 -0.03 -0.08 0.03 0.02 27 1 0.07 0.09 -0.14 0.06 0.04 -0.24 -0.04 0.04 0.28 28 1 -0.07 0.16 -0.02 -0.18 0.13 -0.07 0.25 -0.09 0.12 29 1 -0.18 -0.08 -0.13 0.17 0.20 0.15 -0.13 -0.04 -0.11 30 1 -0.13 -0.01 0.13 0.22 0.07 -0.21 -0.12 0.01 0.09 58 59 60 A A A Frequencies -- 1297.2760 1298.0471 1313.4480 Red. masses -- 1.1426 1.2727 1.5802 Frc consts -- 1.1329 1.2634 1.6062 IR Inten -- 27.4948 1.7056 5.7674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 -0.01 -0.02 -0.06 0.00 0.04 2 6 -0.04 0.00 0.01 -0.03 0.02 0.00 0.03 0.02 -0.03 3 6 0.01 0.02 -0.02 0.01 0.01 -0.01 -0.05 0.09 0.02 4 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 0.01 0.01 5 6 0.01 -0.01 0.00 0.00 0.03 0.00 -0.03 -0.06 0.02 6 6 -0.02 0.01 0.00 0.04 -0.07 -0.04 0.03 0.02 -0.03 7 1 0.05 0.01 0.21 0.05 -0.03 0.14 0.17 -0.32 -0.01 8 1 0.18 -0.06 -0.14 0.21 -0.12 -0.17 -0.01 -0.16 -0.02 9 1 0.15 -0.02 0.14 0.18 -0.05 0.19 0.05 -0.18 0.13 10 1 -0.06 0.39 0.00 -0.13 0.24 0.05 0.17 -0.02 -0.10 11 1 0.18 0.09 0.31 -0.03 0.07 0.34 0.12 -0.01 -0.13 12 1 0.00 0.01 -0.01 -0.03 0.05 0.01 0.10 -0.02 -0.05 13 1 0.03 0.01 0.00 -0.03 0.01 0.06 0.16 -0.02 -0.17 14 1 -0.01 0.00 0.00 -0.21 0.13 0.11 -0.11 -0.01 0.04 15 1 -0.19 -0.10 0.09 -0.13 -0.10 0.05 0.09 -0.32 -0.07 16 6 0.00 -0.04 -0.04 0.00 0.01 0.02 -0.06 0.00 -0.04 17 6 0.02 0.01 0.00 0.04 0.07 0.04 0.03 -0.02 0.03 18 6 -0.01 -0.01 0.00 0.00 -0.03 0.00 -0.03 0.06 -0.02 19 6 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.01 -0.01 20 6 -0.01 0.02 -0.02 0.01 -0.01 0.01 -0.05 -0.09 -0.02 21 6 0.04 0.00 0.01 -0.03 -0.02 0.00 0.03 -0.02 0.03 22 1 0.01 0.00 0.00 -0.21 -0.13 -0.11 -0.11 0.01 -0.04 23 1 0.06 0.39 0.00 -0.13 -0.24 -0.05 0.17 0.02 0.10 24 1 -0.18 0.09 0.32 -0.03 -0.07 -0.33 0.12 0.01 0.13 25 1 0.00 0.02 -0.01 -0.03 -0.05 -0.01 0.10 0.02 0.05 26 1 -0.03 0.01 0.00 -0.03 -0.01 -0.06 0.16 0.02 0.17 27 1 -0.05 0.01 0.21 0.05 0.03 -0.14 0.17 0.32 0.01 28 1 0.19 -0.10 0.09 -0.12 0.10 -0.05 0.09 0.32 0.07 29 1 -0.18 -0.06 -0.14 0.21 0.12 0.16 -0.01 0.15 0.02 30 1 -0.15 -0.02 0.14 0.18 0.05 -0.19 0.05 0.18 -0.13 61 62 63 A A A Frequencies -- 1315.4354 1327.0785 1327.7033 Red. masses -- 1.5644 1.6089 1.6041 Frc consts -- 1.5949 1.6695 1.6661 IR Inten -- 14.3869 19.3362 7.0875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.03 -0.07 0.04 0.05 -0.01 -0.01 0.01 2 6 -0.02 -0.09 0.01 -0.04 -0.10 0.02 0.03 0.04 -0.03 3 6 0.01 0.05 0.00 0.03 0.01 -0.01 -0.04 0.09 0.02 4 6 -0.05 -0.01 0.03 -0.04 -0.01 0.02 -0.05 -0.05 0.04 5 6 0.01 -0.05 0.00 0.02 0.01 0.00 -0.03 0.05 -0.02 6 6 -0.04 0.06 0.00 0.04 -0.01 -0.04 0.05 -0.04 0.00 7 1 0.03 -0.06 -0.12 -0.04 0.08 -0.07 0.19 -0.39 -0.10 8 1 0.11 0.21 -0.08 0.16 0.27 -0.10 -0.05 -0.17 0.01 9 1 0.17 0.24 -0.04 0.23 0.37 -0.07 -0.03 -0.23 0.10 10 1 0.15 -0.02 -0.09 0.18 -0.01 -0.12 0.01 0.03 -0.01 11 1 0.28 0.01 -0.21 0.24 0.04 -0.11 -0.05 0.00 0.08 12 1 0.15 0.04 -0.12 0.06 0.03 -0.06 0.12 0.08 -0.11 13 1 0.26 0.02 -0.14 0.10 0.01 -0.03 0.15 -0.02 -0.08 14 1 0.06 -0.05 -0.06 -0.13 0.02 0.05 -0.03 -0.02 0.02 15 1 0.08 -0.08 -0.04 0.01 0.04 0.01 0.11 -0.30 -0.08 16 6 0.04 0.01 0.03 -0.07 -0.04 -0.05 0.01 -0.01 0.01 17 6 0.04 0.06 0.00 0.04 0.01 0.04 -0.05 -0.04 0.00 18 6 -0.01 -0.05 0.00 0.02 -0.01 0.00 0.03 0.05 -0.02 19 6 0.05 -0.01 0.03 -0.04 0.01 -0.02 0.05 -0.05 0.04 20 6 -0.01 0.05 0.00 0.03 0.00 0.01 0.04 0.09 0.02 21 6 0.02 -0.09 0.01 -0.04 0.10 -0.02 -0.03 0.04 -0.03 22 1 -0.06 -0.05 -0.06 -0.13 -0.02 -0.05 0.03 -0.02 0.02 23 1 -0.15 -0.02 -0.09 0.18 0.01 0.12 -0.01 0.03 -0.01 24 1 -0.28 0.01 -0.21 0.24 -0.04 0.12 0.05 0.00 0.08 25 1 -0.15 0.04 -0.12 0.06 -0.03 0.06 -0.13 0.08 -0.11 26 1 -0.26 0.02 -0.14 0.09 -0.01 0.03 -0.15 -0.02 -0.09 27 1 -0.03 -0.06 -0.12 -0.04 -0.09 0.07 -0.19 -0.39 -0.10 28 1 -0.08 -0.08 -0.04 0.01 -0.05 -0.01 -0.11 -0.30 -0.08 29 1 -0.11 0.21 -0.08 0.16 -0.27 0.10 0.05 -0.17 0.01 30 1 -0.17 0.24 -0.04 0.23 -0.37 0.07 0.03 -0.22 0.10 64 65 66 A A A Frequencies -- 1340.1260 1388.8524 1894.0166 Red. masses -- 3.5089 4.7127 11.3770 Frc consts -- 3.7129 5.3559 24.0462 IR Inten -- 6.0368 8.4235 1.8932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 0.06 -0.03 0.01 0.02 0.00 0.01 0.00 2 6 -0.03 -0.06 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 3 6 0.03 -0.02 -0.01 0.00 -0.07 -0.01 -0.01 0.00 0.01 4 6 -0.01 -0.02 0.00 0.21 0.14 -0.09 -0.11 -0.08 0.02 5 6 -0.06 0.13 -0.03 -0.19 -0.19 0.08 0.65 0.13 -0.05 6 6 0.21 -0.15 -0.05 0.06 0.01 -0.05 0.03 -0.06 0.00 7 1 -0.05 0.12 0.00 -0.14 0.34 0.21 -0.01 -0.04 -0.02 8 1 0.13 0.20 -0.09 0.02 0.04 -0.01 0.00 0.00 0.00 9 1 0.21 0.34 -0.05 0.03 0.08 -0.02 0.00 0.00 0.00 10 1 0.14 0.05 -0.10 0.04 0.00 -0.03 0.00 0.00 0.00 11 1 0.10 0.08 0.14 0.05 0.01 -0.03 -0.02 0.01 0.02 12 1 -0.04 0.04 0.01 -0.09 -0.06 0.13 -0.05 -0.07 0.11 13 1 -0.18 -0.02 0.11 -0.16 0.04 0.06 -0.02 -0.02 -0.02 14 1 -0.08 0.04 0.10 -0.17 0.07 0.09 0.05 0.03 0.04 15 1 -0.04 0.07 0.03 -0.09 0.15 0.05 0.00 -0.01 0.00 16 6 0.10 0.06 0.06 -0.03 -0.01 -0.02 0.00 0.01 0.00 17 6 -0.21 -0.15 -0.05 0.06 -0.01 0.05 -0.03 -0.06 0.00 18 6 0.06 0.13 -0.03 -0.19 0.19 -0.08 -0.65 0.13 -0.05 19 6 0.01 -0.02 0.00 0.21 -0.14 0.09 0.11 -0.08 0.02 20 6 -0.03 -0.02 -0.01 0.00 0.07 0.01 0.01 0.00 0.01 21 6 0.03 -0.06 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 22 1 0.08 0.04 0.10 -0.17 -0.07 -0.09 -0.05 0.03 0.04 23 1 -0.14 0.05 -0.10 0.04 0.00 0.03 0.00 0.00 0.00 24 1 -0.10 0.08 0.14 0.05 -0.01 0.03 0.02 0.01 0.02 25 1 0.03 0.04 0.01 -0.09 0.06 -0.13 0.05 -0.07 0.11 26 1 0.18 -0.02 0.11 -0.16 -0.04 -0.06 0.02 -0.02 -0.02 27 1 0.05 0.12 0.00 -0.14 -0.34 -0.21 0.01 -0.04 -0.02 28 1 0.04 0.07 0.03 -0.09 -0.15 -0.05 0.00 -0.01 0.00 29 1 -0.13 0.20 -0.09 0.02 -0.04 0.01 0.00 0.00 0.00 30 1 -0.21 0.34 -0.05 0.03 -0.08 0.02 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 2659.0728 2666.1443 2667.8490 Red. masses -- 1.0790 1.0781 1.0798 Frc consts -- 4.4952 4.5151 4.5282 IR Inten -- 11.1536 5.1334 21.8372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.01 -0.01 0.01 0.01 -0.01 0.01 2 6 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.02 3 6 0.00 0.00 0.00 0.03 0.01 0.02 -0.04 -0.01 -0.02 4 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.02 -0.01 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.01 -0.01 -0.24 -0.13 0.06 0.29 0.16 -0.07 8 1 -0.13 0.02 -0.18 0.19 -0.02 0.25 -0.11 0.01 -0.15 9 1 0.09 -0.07 -0.10 -0.14 0.11 0.17 0.08 -0.07 -0.10 10 1 0.28 0.04 0.47 -0.10 -0.01 -0.17 -0.06 -0.01 -0.10 11 1 0.05 -0.33 0.06 -0.02 0.14 -0.03 -0.01 0.09 -0.02 12 1 -0.01 0.00 -0.01 0.13 0.05 0.18 -0.17 -0.07 -0.24 13 1 0.00 0.01 0.00 0.04 -0.16 0.05 -0.06 0.21 -0.07 14 1 -0.03 0.02 -0.08 0.01 -0.01 0.03 0.01 -0.01 0.03 15 1 0.02 0.00 0.05 -0.16 0.02 -0.31 0.18 -0.03 0.36 16 6 0.03 0.02 -0.04 0.01 0.01 -0.01 -0.01 -0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.02 -0.01 0.02 20 6 0.00 0.00 0.00 0.03 -0.01 -0.02 0.04 -0.01 -0.02 21 6 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.02 22 1 0.03 0.02 -0.08 0.01 0.01 -0.03 -0.01 -0.01 0.03 23 1 -0.28 0.04 0.47 -0.10 0.01 0.17 0.06 -0.01 -0.10 24 1 -0.05 -0.33 0.06 -0.02 -0.14 0.03 0.01 0.09 -0.02 25 1 0.01 0.00 -0.01 0.13 -0.05 -0.18 0.17 -0.07 -0.24 26 1 0.00 0.01 0.00 0.04 0.16 -0.05 0.06 0.22 -0.07 27 1 -0.03 0.01 -0.01 -0.24 0.13 -0.06 -0.29 0.16 -0.07 28 1 -0.02 0.00 0.05 -0.16 -0.02 0.31 -0.18 -0.03 0.36 29 1 0.13 0.02 -0.18 0.19 0.02 -0.25 0.11 0.01 -0.15 30 1 -0.09 -0.07 -0.10 -0.14 -0.11 -0.17 -0.08 -0.07 -0.10 70 71 72 A A A Frequencies -- 2670.6528 2677.2226 2678.7612 Red. masses -- 1.0809 1.0858 1.0856 Frc consts -- 4.5422 4.5852 4.5899 IR Inten -- 4.4760 10.0630 3.4313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.01 -0.01 0.01 -0.02 0.02 -0.02 2 6 0.00 0.01 0.02 0.00 0.01 0.04 0.00 -0.01 -0.03 3 6 0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.01 4 6 -0.02 0.01 -0.02 -0.02 0.01 -0.03 0.02 -0.01 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.16 -0.08 0.04 0.00 0.00 0.00 -0.08 -0.04 0.02 8 1 -0.12 0.02 -0.16 -0.22 0.02 -0.28 0.16 -0.02 0.20 9 1 0.10 -0.08 -0.12 0.21 -0.17 -0.26 -0.16 0.13 0.19 10 1 0.19 0.03 0.31 -0.08 -0.01 -0.13 0.16 0.03 0.25 11 1 0.05 -0.28 0.06 -0.02 0.13 -0.03 0.05 -0.29 0.06 12 1 0.16 0.06 0.22 0.18 0.08 0.25 -0.16 -0.07 -0.22 13 1 0.05 -0.21 0.07 0.07 -0.26 0.09 -0.06 0.24 -0.08 14 1 -0.03 0.02 -0.07 0.02 -0.01 0.03 -0.03 0.02 -0.08 15 1 -0.09 0.01 -0.17 0.01 0.00 0.02 -0.05 0.00 -0.09 16 6 -0.02 -0.02 0.03 -0.01 -0.01 0.01 -0.02 -0.02 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 -0.01 0.02 0.02 0.01 -0.03 0.02 0.01 -0.02 20 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 21 6 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 0.01 0.03 22 1 -0.03 -0.02 0.07 -0.02 -0.01 0.03 -0.03 -0.02 0.08 23 1 0.19 -0.03 -0.31 0.08 -0.01 -0.13 0.16 -0.03 -0.25 24 1 0.05 0.28 -0.06 0.02 0.13 -0.03 0.05 0.29 -0.06 25 1 0.16 -0.06 -0.22 -0.18 0.08 0.25 -0.16 0.07 0.22 26 1 0.05 0.21 -0.07 -0.07 -0.26 0.09 -0.06 -0.24 0.08 27 1 -0.16 0.09 -0.04 0.00 0.00 0.00 -0.08 0.04 -0.02 28 1 -0.09 -0.01 0.17 -0.01 0.00 0.02 -0.05 0.00 0.09 29 1 -0.12 -0.02 0.16 0.22 0.02 -0.28 0.16 0.02 -0.20 30 1 0.10 0.08 0.12 -0.21 -0.17 -0.26 -0.16 -0.13 -0.20 73 74 75 A A A Frequencies -- 2685.3608 2685.8696 2721.1613 Red. masses -- 1.0892 1.0893 1.0668 Frc consts -- 4.6276 4.6298 4.6544 IR Inten -- 45.4708 83.2215 13.9009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 2 6 0.00 -0.01 -0.03 0.00 0.01 0.03 0.00 0.00 0.00 3 6 -0.03 -0.01 -0.02 0.03 0.01 0.02 0.00 0.00 0.00 4 6 -0.02 0.01 -0.02 0.02 -0.02 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.04 7 1 0.31 0.17 -0.07 -0.32 -0.17 0.07 0.00 0.00 0.00 8 1 0.13 -0.02 0.16 -0.11 0.02 -0.14 0.00 0.00 -0.01 9 1 -0.16 0.13 0.20 0.14 -0.12 -0.18 -0.02 0.01 0.02 10 1 0.06 0.01 0.09 -0.03 -0.01 -0.05 0.01 0.01 0.01 11 1 0.02 -0.12 0.03 -0.01 0.07 -0.01 0.03 -0.16 0.04 12 1 0.14 0.06 0.20 -0.16 -0.07 -0.22 0.00 0.00 0.00 13 1 0.07 -0.25 0.09 -0.07 0.27 -0.09 0.00 -0.01 0.00 14 1 -0.02 0.01 -0.05 0.01 -0.01 0.03 0.26 -0.16 0.61 15 1 0.12 -0.02 0.25 -0.12 0.02 -0.26 0.00 0.00 0.00 16 6 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 -0.01 0.02 -0.02 -0.02 0.02 0.00 0.00 0.00 20 6 -0.03 0.01 0.02 -0.04 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.01 0.03 0.00 0.01 0.03 0.00 0.00 0.00 22 1 -0.02 -0.01 0.05 -0.01 -0.01 0.03 0.26 0.16 -0.62 23 1 0.06 -0.01 -0.08 0.03 -0.01 -0.05 0.01 -0.01 -0.02 24 1 0.02 0.12 -0.03 0.01 0.07 -0.01 0.03 0.16 -0.04 25 1 0.14 -0.06 -0.20 0.16 -0.07 -0.22 0.00 0.00 0.00 26 1 0.07 0.25 -0.09 0.07 0.27 -0.09 0.00 0.01 0.00 27 1 0.31 -0.17 0.07 0.32 -0.17 0.07 0.00 0.00 0.00 28 1 0.12 0.02 -0.25 0.13 0.02 -0.26 0.00 0.00 0.00 29 1 0.12 0.02 -0.16 0.11 0.02 -0.14 0.00 0.00 0.01 30 1 -0.16 -0.13 -0.20 -0.14 -0.12 -0.18 -0.02 -0.01 -0.02 76 77 78 A A A Frequencies -- 2728.9093 2737.5284 2741.1557 Red. masses -- 1.0664 1.0514 1.0437 Frc consts -- 4.6790 4.6423 4.6206 IR Inten -- 69.7956 52.6725 52.2081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.01 -0.04 -0.01 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.02 -0.01 0.00 0.04 0.02 -0.01 -0.35 -0.18 0.05 8 1 -0.02 0.00 -0.03 -0.01 0.00 -0.03 -0.16 0.01 -0.24 9 1 -0.03 0.02 0.04 -0.05 0.04 0.06 -0.18 0.16 0.25 10 1 -0.02 0.01 -0.02 0.20 0.00 0.33 0.03 0.00 0.05 11 1 0.04 -0.19 0.04 -0.11 0.53 -0.13 -0.02 0.10 -0.02 12 1 -0.01 0.00 -0.02 0.01 0.00 0.02 -0.02 0.00 -0.02 13 1 0.01 -0.04 0.02 -0.01 0.02 -0.01 0.02 -0.06 0.03 14 1 0.26 -0.16 0.60 0.06 -0.04 0.15 0.00 0.00 0.00 15 1 0.01 0.00 0.01 -0.02 0.00 -0.03 0.17 -0.01 0.30 16 6 0.00 0.01 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 17 6 0.02 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 22 1 -0.25 -0.15 0.60 -0.06 -0.04 0.15 0.00 0.00 -0.01 23 1 0.02 0.01 -0.02 -0.20 0.00 0.33 0.03 0.00 -0.05 24 1 -0.04 -0.19 0.04 0.11 0.53 -0.13 -0.02 -0.10 0.02 25 1 0.01 0.00 -0.02 -0.01 0.00 0.02 -0.02 0.00 0.02 26 1 -0.01 -0.04 0.02 0.01 0.02 -0.01 0.02 0.06 -0.03 27 1 0.02 -0.01 0.00 -0.04 0.02 -0.01 -0.35 0.18 -0.05 28 1 -0.01 0.00 0.01 0.02 0.00 -0.03 0.17 0.01 -0.30 29 1 0.02 0.00 -0.03 0.01 0.00 -0.03 -0.16 -0.01 0.24 30 1 0.03 0.02 0.04 0.05 0.04 0.06 -0.18 -0.15 -0.25 79 80 81 A A A Frequencies -- 2741.9390 2743.2261 2744.6708 Red. masses -- 1.0450 1.0467 1.0506 Frc consts -- 4.6290 4.6410 4.6630 IR Inten -- 12.8551 0.0531 48.7154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.00 2 6 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.03 0.01 -0.01 3 6 -0.01 -0.01 0.03 0.00 -0.01 0.02 0.00 0.01 -0.02 4 6 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.35 0.18 -0.05 0.22 0.11 -0.03 -0.24 -0.12 0.03 8 1 0.16 -0.01 0.24 -0.15 0.01 -0.23 0.20 -0.01 0.30 9 1 0.18 -0.15 -0.25 -0.14 0.12 0.20 0.15 -0.13 -0.22 10 1 0.01 0.00 0.02 0.11 0.00 0.17 0.05 0.00 0.07 11 1 0.00 -0.02 0.00 -0.05 0.25 -0.07 -0.01 0.05 -0.02 12 1 -0.02 -0.01 -0.03 0.12 0.03 0.16 -0.11 -0.03 -0.15 13 1 0.00 0.00 0.00 -0.07 0.23 -0.09 0.07 -0.23 0.09 14 1 0.02 -0.01 0.05 0.02 -0.01 0.04 0.01 -0.01 0.03 15 1 -0.18 0.01 -0.31 -0.13 0.01 -0.22 0.15 -0.01 0.26 16 6 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.02 0.00 20 6 0.01 -0.01 0.03 0.00 0.01 -0.02 0.00 0.01 -0.02 21 6 0.02 0.01 0.00 0.02 0.01 0.00 0.03 0.01 -0.01 22 1 -0.02 -0.01 0.05 0.02 0.01 -0.04 -0.01 -0.01 0.03 23 1 -0.01 0.00 0.02 0.11 0.00 -0.17 -0.04 0.00 0.07 24 1 0.00 -0.02 0.00 -0.05 -0.25 0.07 0.01 0.05 -0.01 25 1 0.02 -0.01 -0.03 0.12 -0.03 -0.16 0.11 -0.03 -0.15 26 1 0.00 0.00 0.00 -0.07 -0.23 0.09 -0.07 -0.23 0.09 27 1 -0.36 0.19 -0.05 0.22 -0.11 0.03 0.24 -0.12 0.03 28 1 0.18 0.01 -0.31 -0.13 -0.01 0.22 -0.15 -0.01 0.26 29 1 -0.16 -0.01 0.24 -0.15 -0.01 0.23 -0.20 -0.01 0.30 30 1 -0.18 -0.15 -0.25 -0.14 -0.12 -0.20 -0.15 -0.13 -0.22 82 83 84 A A A Frequencies -- 2745.3518 2746.7703 2746.9869 Red. masses -- 1.0500 1.0553 1.0521 Frc consts -- 4.6627 4.6911 4.6774 IR Inten -- 4.3000 20.4679 44.9568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.01 0.02 0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.01 0.01 -0.01 0.01 0.00 3 6 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 4 6 -0.01 -0.03 -0.01 0.00 0.01 0.01 -0.01 -0.03 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.09 -0.05 0.01 0.12 0.06 -0.02 -0.08 -0.04 0.01 8 1 0.01 0.00 0.02 -0.17 0.01 -0.25 0.11 -0.01 0.16 9 1 0.01 -0.01 -0.02 -0.11 0.10 0.17 0.08 -0.07 -0.12 10 1 -0.12 0.00 -0.19 -0.20 -0.01 -0.31 0.01 0.00 0.02 11 1 0.05 -0.24 0.06 0.07 -0.32 0.09 0.00 -0.01 0.00 12 1 0.23 0.07 0.32 -0.08 -0.03 -0.12 0.25 0.07 0.35 13 1 -0.12 0.38 -0.16 0.04 -0.11 0.05 -0.13 0.40 -0.17 14 1 -0.02 0.01 -0.04 -0.03 0.02 -0.08 0.02 -0.01 0.05 15 1 0.07 -0.01 0.13 -0.10 0.01 -0.17 0.08 -0.01 0.15 16 6 0.00 -0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 6 -0.01 0.03 0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.01 20 6 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 21 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.01 0.01 0.00 22 1 -0.02 -0.01 0.04 -0.03 -0.02 0.08 -0.02 -0.01 0.05 23 1 -0.12 0.00 0.19 -0.20 0.01 0.31 -0.01 0.00 0.02 24 1 0.05 0.24 -0.06 0.07 0.32 -0.09 0.00 -0.01 0.00 25 1 0.23 -0.07 -0.32 -0.08 0.03 0.12 -0.25 0.07 0.35 26 1 -0.12 -0.38 0.16 0.04 0.11 -0.05 0.13 0.40 -0.17 27 1 -0.09 0.05 -0.01 0.12 -0.06 0.02 0.08 -0.04 0.01 28 1 0.07 0.01 -0.13 -0.10 -0.01 0.17 -0.08 -0.01 0.15 29 1 0.01 0.00 -0.02 -0.17 -0.01 0.25 -0.11 -0.01 0.16 30 1 0.01 0.01 0.02 -0.11 -0.10 -0.17 -0.08 -0.07 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 162.14085 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1023.658862580.944933058.40010 X 1.00000 0.00000 0.00000 Y 0.00000 0.99998 -0.00583 Z 0.00000 0.00583 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08461 0.03356 0.02832 Rotational constants (GHZ): 1.76303 0.69926 0.59009 Zero-point vibrational energy 672473.4 (Joules/Mol) 160.72501 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 113.76 132.77 207.89 251.66 329.46 (Kelvin) 375.98 379.46 533.39 564.72 628.56 633.31 647.12 714.33 798.41 930.90 1006.75 1121.12 1196.99 1201.32 1208.51 1276.40 1324.50 1328.90 1344.34 1347.50 1374.59 1378.97 1463.91 1493.24 1523.67 1543.96 1559.36 1560.73 1583.88 1600.99 1607.75 1657.69 1673.93 1680.37 1698.96 1703.89 1706.91 1720.49 1723.94 1726.40 1773.92 1797.72 1801.17 1828.20 1832.20 1838.91 1849.01 1850.17 1853.00 1853.62 1857.89 1858.83 1866.49 1867.60 1889.76 1892.62 1909.37 1910.27 1928.14 1998.25 2725.06 3825.81 3835.98 3838.43 3842.47 3851.92 3854.14 3863.63 3864.36 3915.14 3926.29 3938.69 3943.91 3945.03 3946.89 3948.96 3949.94 3951.98 3952.30 Zero-point correction= 0.256132 (Hartree/Particle) Thermal correction to Energy= 0.266599 Thermal correction to Enthalpy= 0.267543 Thermal correction to Gibbs Free Energy= 0.220461 Sum of electronic and zero-point Energies= 0.261701 Sum of electronic and thermal Energies= 0.272169 Sum of electronic and thermal Enthalpies= 0.273113 Sum of electronic and thermal Free Energies= 0.226031 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 167.293 43.669 99.091 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.470 Vibrational 165.516 37.708 27.463 Vibration 1 0.600 1.963 3.914 Vibration 2 0.602 1.955 3.611 Vibration 3 0.616 1.909 2.744 Vibration 4 0.627 1.873 2.382 Vibration 5 0.652 1.797 1.887 Vibration 6 0.669 1.744 1.653 Vibration 7 0.670 1.739 1.637 Vibration 8 0.743 1.532 1.077 Vibration 9 0.760 1.486 0.991 Vibration 10 0.797 1.390 0.836 Vibration 11 0.800 1.383 0.826 Vibration 12 0.809 1.361 0.796 Vibration 13 0.852 1.258 0.667 Vibration 14 0.910 1.129 0.534 Q Log10(Q) Ln(Q) Total Bot 0.393560-101 -101.404989 -233.493615 Total V=0 0.255342D+17 16.407122 37.778796 Vib (Bot) 0.476603-115 -115.321843 -265.538357 Vib (Bot) 1 0.260502D+01 0.415811 0.957439 Vib (Bot) 2 0.222723D+01 0.347765 0.800759 Vib (Bot) 3 0.140552D+01 0.147837 0.340407 Vib (Bot) 4 0.115028D+01 0.060803 0.140005 Vib (Bot) 5 0.860504D+00 -0.065247 -0.150237 Vib (Bot) 6 0.742787D+00 -0.129136 -0.297346 Vib (Bot) 7 0.735100D+00 -0.133654 -0.307749 Vib (Bot) 8 0.490843D+00 -0.309057 -0.711630 Vib (Bot) 9 0.456580D+00 -0.340483 -0.783991 Vib (Bot) 10 0.396683D+00 -0.401556 -0.924618 Vib (Bot) 11 0.392678D+00 -0.405964 -0.934766 Vib (Bot) 12 0.381349D+00 -0.418677 -0.964040 Vib (Bot) 13 0.332068D+00 -0.478774 -1.102417 Vib (Bot) 14 0.281460D+00 -0.550583 -1.267764 Vib (V=0) 0.309220D+03 2.490268 5.734054 Vib (V=0) 1 0.315257D+01 0.498664 1.148217 Vib (V=0) 2 0.278267D+01 0.444461 1.023409 Vib (V=0) 3 0.199181D+01 0.299247 0.689042 Vib (V=0) 4 0.175425D+01 0.244091 0.562041 Vib (V=0) 5 0.149522D+01 0.174706 0.402275 Vib (V=0) 6 0.139539D+01 0.144697 0.333177 Vib (V=0) 7 0.138903D+01 0.142711 0.328605 Vib (V=0) 8 0.120066D+01 0.079421 0.182873 Vib (V=0) 9 0.117710D+01 0.070814 0.163054 Vib (V=0) 10 0.113825D+01 0.056236 0.129488 Vib (V=0) 11 0.113576D+01 0.055288 0.127305 Vib (V=0) 12 0.112883D+01 0.052629 0.121182 Vib (V=0) 13 0.110022D+01 0.041481 0.095514 Vib (V=0) 14 0.107378D+01 0.030914 0.071182 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.101756D+07 6.007561 13.832919 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012173 -0.000012063 -0.000000310 2 6 -0.000018045 -0.000015862 -0.000003112 3 6 -0.000022692 0.000032529 -0.000011664 4 6 -0.000022705 -0.000018218 -0.000002090 5 6 -0.000008931 0.000033972 0.000010974 6 6 0.000027338 -0.000001199 -0.000005747 7 1 0.000010894 0.000003007 -0.000003917 8 1 0.000003784 -0.000000400 0.000003277 9 1 -0.000000718 -0.000003434 0.000006473 10 1 -0.000003988 0.000005523 -0.000000642 11 1 0.000000357 0.000009632 -0.000002135 12 1 0.000005528 -0.000005846 0.000002267 13 1 0.000001171 -0.000001091 0.000003309 14 1 0.000000595 -0.000005488 -0.000005593 15 1 0.000015578 -0.000013907 0.000008531 16 6 -0.000015413 0.000004331 0.000005607 17 6 -0.000001915 -0.000000967 0.000035029 18 6 0.000015190 0.000001471 -0.000015123 19 6 -0.000002168 -0.000017569 -0.000009898 20 6 0.000017516 0.000016974 -0.000030075 21 6 -0.000004697 -0.000020370 -0.000010611 22 1 -0.000009258 0.000000186 -0.000008992 23 1 0.000005367 0.000001565 -0.000004282 24 1 0.000003500 0.000005856 -0.000002974 25 1 -0.000001879 -0.000000665 0.000005595 26 1 0.000002638 0.000000470 0.000002801 27 1 -0.000006159 0.000008850 0.000005440 28 1 -0.000005651 -0.000004570 0.000018436 29 1 0.000000288 0.000001305 0.000005155 30 1 0.000002302 -0.000004022 0.000004269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035029 RMS 0.000011532 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022385 RMS 0.000004598 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00245 0.00246 0.00348 0.00354 0.00507 Eigenvalues --- 0.00666 0.00827 0.01429 0.01508 0.02215 Eigenvalues --- 0.02230 0.02529 0.02831 0.03066 0.03069 Eigenvalues --- 0.03075 0.03112 0.03120 0.03121 0.03416 Eigenvalues --- 0.03459 0.03584 0.03676 0.04187 0.04239 Eigenvalues --- 0.04414 0.04445 0.04671 0.05178 0.05223 Eigenvalues --- 0.05958 0.06013 0.06152 0.06391 0.06531 Eigenvalues --- 0.06640 0.06660 0.06994 0.07008 0.07239 Eigenvalues --- 0.07258 0.07673 0.08719 0.08918 0.09390 Eigenvalues --- 0.09509 0.09738 0.11520 0.12760 0.14836 Eigenvalues --- 0.15564 0.16041 0.16685 0.21590 0.23662 Eigenvalues --- 0.24452 0.24516 0.24872 0.25201 0.25391 Eigenvalues --- 0.25405 0.25409 0.25437 0.25456 0.25540 Eigenvalues --- 0.25543 0.25911 0.26224 0.26593 0.26683 Eigenvalues --- 0.27282 0.27477 0.28919 0.31015 0.31893 Eigenvalues --- 0.35076 0.35077 0.35161 0.35317 0.38755 Eigenvalues --- 0.39435 0.44782 0.45461 0.62162 Angle between quadratic step and forces= 66.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019367 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91371 -0.00002 0.00000 -0.00005 -0.00005 2.91365 R2 2.87942 0.00000 0.00000 0.00001 0.00001 2.87944 R3 2.09445 0.00001 0.00000 0.00005 0.00005 2.09450 R4 2.08602 -0.00001 0.00000 -0.00004 -0.00004 2.08597 R5 2.91021 0.00001 0.00000 0.00006 0.00006 2.91027 R6 2.09171 0.00000 0.00000 0.00002 0.00002 2.09173 R7 2.08937 -0.00001 0.00000 -0.00003 -0.00003 2.08933 R8 2.92270 0.00000 0.00000 0.00001 0.00001 2.92271 R9 2.08779 0.00001 0.00000 0.00004 0.00004 2.08783 R10 2.09247 -0.00002 0.00000 -0.00011 -0.00011 2.09236 R11 2.78117 -0.00002 0.00000 -0.00004 -0.00004 2.78113 R12 2.09625 0.00001 0.00000 0.00005 0.00005 2.09630 R13 2.09124 0.00000 0.00000 -0.00001 -0.00001 2.09124 R14 2.90843 0.00000 0.00000 0.00002 0.00002 2.90846 R15 2.53799 -0.00001 0.00000 -0.00004 -0.00004 2.53795 R16 2.08280 0.00000 0.00000 -0.00002 -0.00002 2.08278 R17 2.98128 0.00001 0.00000 0.00008 0.00008 2.98135 R18 2.87938 0.00001 0.00000 0.00006 0.00006 2.87944 R19 2.91371 -0.00001 0.00000 -0.00005 -0.00005 2.91365 R20 2.09446 0.00001 0.00000 0.00004 0.00004 2.09450 R21 2.08601 -0.00001 0.00000 -0.00004 -0.00004 2.08597 R22 2.90845 0.00000 0.00000 0.00001 0.00001 2.90846 R23 2.08285 -0.00001 0.00000 -0.00007 -0.00007 2.08278 R24 2.78115 -0.00001 0.00000 -0.00002 -0.00002 2.78113 R25 2.92271 0.00000 0.00000 0.00000 0.00000 2.92271 R26 2.09627 0.00001 0.00000 0.00003 0.00003 2.09630 R27 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 R28 2.91021 0.00002 0.00000 0.00007 0.00007 2.91027 R29 2.08779 0.00001 0.00000 0.00004 0.00004 2.08783 R30 2.09246 -0.00002 0.00000 -0.00010 -0.00010 2.09236 R31 2.09171 0.00000 0.00000 0.00002 0.00002 2.09173 R32 2.08936 0.00000 0.00000 -0.00003 -0.00003 2.08933 A1 1.90244 0.00000 0.00000 0.00001 0.00001 1.90245 A2 1.91812 0.00000 0.00000 -0.00002 -0.00002 1.91811 A3 1.92724 0.00000 0.00000 0.00004 0.00004 1.92728 A4 1.92535 0.00000 0.00000 -0.00006 -0.00006 1.92529 A5 1.93581 0.00000 0.00000 0.00005 0.00005 1.93586 A6 1.85468 0.00000 0.00000 -0.00002 -0.00002 1.85467 A7 1.96819 0.00000 0.00000 -0.00007 -0.00007 1.96813 A8 1.90878 0.00000 0.00000 0.00002 0.00002 1.90880 A9 1.91073 0.00000 0.00000 0.00003 0.00003 1.91076 A10 1.90992 0.00000 0.00000 -0.00004 -0.00004 1.90988 A11 1.90862 0.00000 0.00000 0.00007 0.00007 1.90869 A12 1.85410 0.00000 0.00000 0.00000 0.00000 1.85410 A13 1.97019 -0.00001 0.00000 -0.00014 -0.00014 1.97005 A14 1.91388 0.00000 0.00000 0.00001 0.00001 1.91389 A15 1.90703 0.00000 0.00000 0.00004 0.00004 1.90707 A16 1.91096 0.00000 0.00000 -0.00001 -0.00001 1.91095 A17 1.90065 0.00000 0.00000 0.00009 0.00009 1.90075 A18 1.85769 0.00000 0.00000 0.00001 0.00001 1.85770 A19 1.88361 0.00001 0.00000 0.00005 0.00005 1.88366 A20 1.92227 0.00000 0.00000 -0.00006 -0.00006 1.92221 A21 1.92478 0.00000 0.00000 0.00004 0.00004 1.92482 A22 1.92512 0.00000 0.00000 -0.00004 -0.00004 1.92508 A23 1.95310 0.00000 0.00000 0.00003 0.00003 1.95312 A24 1.85537 0.00000 0.00000 -0.00001 -0.00001 1.85536 A25 2.13928 -0.00001 0.00000 -0.00017 -0.00017 2.13911 A26 2.47785 0.00001 0.00000 0.00016 0.00016 2.47801 A27 1.64709 0.00000 0.00000 0.00001 0.00001 1.64710 A28 1.91885 0.00000 0.00000 -0.00001 -0.00001 1.91884 A29 1.93881 -0.00001 0.00000 -0.00001 -0.00001 1.93880 A30 2.11390 0.00000 0.00000 -0.00013 -0.00013 2.11377 A31 2.00052 0.00000 0.00000 0.00010 0.00010 2.00061 A32 1.49451 -0.00001 0.00000 -0.00002 -0.00002 1.49450 A33 1.95849 0.00000 0.00000 0.00008 0.00008 1.95856 A34 1.90244 0.00000 0.00000 0.00001 0.00001 1.90245 A35 1.92537 0.00000 0.00000 -0.00008 -0.00008 1.92529 A36 1.93583 0.00000 0.00000 0.00003 0.00003 1.93586 A37 1.91810 0.00000 0.00000 0.00000 0.00000 1.91811 A38 1.92723 0.00000 0.00000 0.00005 0.00005 1.92728 A39 1.85467 0.00000 0.00000 0.00000 0.00000 1.85467 A40 2.11393 0.00000 0.00000 -0.00015 -0.00015 2.11377 A41 1.49452 0.00000 0.00000 -0.00002 -0.00002 1.49450 A42 1.95843 0.00000 0.00000 0.00013 0.00013 1.95856 A43 1.91896 0.00000 0.00000 -0.00012 -0.00012 1.91884 A44 1.93882 0.00000 0.00000 -0.00001 -0.00001 1.93880 A45 2.00043 0.00000 0.00000 0.00019 0.00019 2.00061 A46 1.64707 0.00001 0.00000 0.00003 0.00003 1.64710 A47 2.47799 0.00000 0.00000 0.00003 0.00003 2.47801 A48 2.13918 0.00000 0.00000 -0.00007 -0.00007 2.13911 A49 1.88362 0.00001 0.00000 0.00003 0.00003 1.88366 A50 1.92510 0.00000 0.00000 -0.00002 -0.00002 1.92508 A51 1.95311 0.00000 0.00000 0.00001 0.00001 1.95312 A52 1.92225 0.00000 0.00000 -0.00004 -0.00004 1.92221 A53 1.92478 0.00000 0.00000 0.00004 0.00004 1.92482 A54 1.85539 0.00000 0.00000 -0.00003 -0.00003 1.85536 A55 1.97017 -0.00001 0.00000 -0.00012 -0.00012 1.97005 A56 1.91095 0.00000 0.00000 0.00000 0.00000 1.91095 A57 1.90066 0.00000 0.00000 0.00009 0.00009 1.90075 A58 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A59 1.90703 0.00000 0.00000 0.00004 0.00004 1.90707 A60 1.85769 0.00000 0.00000 0.00001 0.00001 1.85770 A61 1.96818 0.00000 0.00000 -0.00005 -0.00005 1.96813 A62 1.90877 0.00000 0.00000 0.00003 0.00003 1.90880 A63 1.91073 0.00000 0.00000 0.00003 0.00003 1.91076 A64 1.90993 0.00000 0.00000 -0.00005 -0.00005 1.90988 A65 1.90863 0.00000 0.00000 0.00006 0.00006 1.90869 A66 1.85411 0.00000 0.00000 -0.00001 -0.00001 1.85410 D1 -1.01776 0.00000 0.00000 -0.00010 -0.00010 -1.01786 D2 1.11155 0.00000 0.00000 -0.00018 -0.00018 1.11137 D3 3.13637 0.00000 0.00000 -0.00016 -0.00016 3.13621 D4 1.09423 0.00000 0.00000 -0.00018 -0.00018 1.09404 D5 -3.05964 0.00000 0.00000 -0.00027 -0.00027 -3.05991 D6 -1.03483 0.00000 0.00000 -0.00024 -0.00024 -1.03507 D7 3.13475 0.00000 0.00000 -0.00019 -0.00019 3.13456 D8 -1.01911 0.00000 0.00000 -0.00027 -0.00027 -1.01939 D9 1.00570 0.00000 0.00000 -0.00025 -0.00025 1.00545 D10 0.87594 0.00001 0.00000 0.00010 0.00010 0.87605 D11 -1.35711 0.00000 0.00000 -0.00001 -0.00001 -1.35712 D12 2.57139 0.00000 0.00000 0.00002 0.00002 2.57141 D13 -1.23163 0.00000 0.00000 0.00016 0.00016 -1.23146 D14 2.81851 0.00000 0.00000 0.00005 0.00005 2.81856 D15 0.46382 0.00000 0.00000 0.00008 0.00008 0.46390 D16 3.00142 0.00000 0.00000 0.00019 0.00019 3.00161 D17 0.76837 0.00000 0.00000 0.00008 0.00008 0.76845 D18 -1.58632 0.00000 0.00000 0.00011 0.00011 -1.58621 D19 1.00694 0.00000 0.00000 0.00016 0.00016 1.00710 D20 -3.14056 0.00000 0.00000 0.00006 0.00006 -3.14050 D21 -1.11065 0.00000 0.00000 0.00010 0.00010 -1.11054 D22 -1.12173 0.00000 0.00000 0.00020 0.00020 -1.12153 D23 1.01396 0.00000 0.00000 0.00010 0.00010 1.01406 D24 3.04387 0.00000 0.00000 0.00015 0.00015 3.04402 D25 3.13719 0.00000 0.00000 0.00019 0.00019 3.13738 D26 -1.01031 0.00000 0.00000 0.00009 0.00009 -1.01022 D27 1.01960 0.00000 0.00000 0.00014 0.00014 1.01974 D28 -0.82308 0.00000 0.00000 -0.00030 -0.00030 -0.82338 D29 1.27941 0.00000 0.00000 -0.00036 -0.00036 1.27905 D30 -2.96138 0.00000 0.00000 -0.00039 -0.00039 -2.96176 D31 -2.96041 0.00000 0.00000 -0.00021 -0.00021 -2.96061 D32 -0.85791 0.00000 0.00000 -0.00027 -0.00027 -0.85818 D33 1.18449 0.00000 0.00000 -0.00030 -0.00030 1.18419 D34 1.29811 0.00000 0.00000 -0.00027 -0.00027 1.29784 D35 -2.88258 0.00000 0.00000 -0.00033 -0.00033 -2.88291 D36 -0.84018 0.00000 0.00000 -0.00036 -0.00036 -0.84054 D37 0.79451 0.00000 0.00000 0.00028 0.00028 0.79479 D38 -2.07648 0.00001 0.00000 0.00030 0.00030 -2.07618 D39 -1.30620 0.00000 0.00000 0.00036 0.00036 -1.30584 D40 2.10600 0.00000 0.00000 0.00037 0.00037 2.10637 D41 2.91533 0.00000 0.00000 0.00038 0.00038 2.91571 D42 0.04434 0.00001 0.00000 0.00040 0.00040 0.04474 D43 -0.85379 0.00000 0.00000 -0.00014 -0.00014 -0.85393 D44 1.34469 0.00000 0.00000 -0.00009 -0.00009 1.34460 D45 -2.97569 0.00000 0.00000 0.00000 0.00000 -2.97569 D46 2.12188 0.00000 0.00000 -0.00012 -0.00012 2.12176 D47 -1.96283 0.00000 0.00000 -0.00006 -0.00006 -1.96289 D48 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D49 2.91372 0.00000 0.00000 -0.00007 -0.00007 2.91366 D50 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D51 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D52 -2.91369 0.00000 0.00000 0.00003 0.00003 -2.91366 D53 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D54 -1.93200 0.00000 0.00000 0.00002 0.00002 -1.93198 D55 2.34692 -0.00001 0.00000 -0.00019 -0.00019 2.34673 D56 1.93218 0.00000 0.00000 -0.00020 -0.00020 1.93198 D57 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D58 -2.00425 0.00000 0.00000 -0.00023 -0.00023 -2.00448 D59 -2.34664 0.00000 0.00000 -0.00009 -0.00009 -2.34673 D60 2.00439 0.00000 0.00000 0.00009 0.00009 2.00447 D61 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D62 -2.57141 0.00000 0.00000 0.00001 0.00001 -2.57141 D63 -0.87588 0.00000 0.00000 -0.00017 -0.00017 -0.87605 D64 1.35714 0.00000 0.00000 -0.00002 -0.00002 1.35712 D65 -0.46386 0.00000 0.00000 -0.00003 -0.00003 -0.46390 D66 1.23167 0.00000 0.00000 -0.00021 -0.00021 1.23146 D67 -2.81850 0.00000 0.00000 -0.00006 -0.00006 -2.81856 D68 1.58629 0.00000 0.00000 -0.00007 -0.00007 1.58621 D69 -3.00136 0.00000 0.00000 -0.00025 -0.00025 -3.00161 D70 -0.76835 0.00000 0.00000 -0.00010 -0.00010 -0.76845 D71 1.01769 0.00000 0.00000 0.00017 0.00017 1.01786 D72 -1.11162 0.00000 0.00000 0.00025 0.00025 -1.11137 D73 -3.13644 0.00000 0.00000 0.00023 0.00023 -3.13621 D74 -1.09430 0.00000 0.00000 0.00026 0.00026 -1.09404 D75 3.05957 0.00000 0.00000 0.00034 0.00034 3.05991 D76 1.03475 0.00000 0.00000 0.00032 0.00032 1.03507 D77 -3.13480 0.00000 0.00000 0.00023 0.00023 -3.13456 D78 1.01908 0.00000 0.00000 0.00031 0.00031 1.01939 D79 -1.00574 0.00000 0.00000 0.00030 0.00030 -1.00545 D80 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D81 2.97569 0.00000 0.00000 0.00000 0.00000 2.97569 D82 -2.12198 0.00000 0.00000 0.00021 0.00021 -2.12176 D83 0.85374 0.00000 0.00000 0.00019 0.00019 0.85393 D84 1.96271 0.00000 0.00000 0.00018 0.00018 1.96289 D85 -1.34475 0.00000 0.00000 0.00016 0.00016 -1.34460 D86 2.07647 0.00000 0.00000 -0.00029 -0.00029 2.07618 D87 -2.10604 0.00000 0.00000 -0.00034 -0.00034 -2.10637 D88 -0.04437 0.00000 0.00000 -0.00037 -0.00037 -0.04474 D89 -0.79455 0.00000 0.00000 -0.00024 -0.00024 -0.79479 D90 1.30612 0.00000 0.00000 -0.00028 -0.00028 1.30584 D91 -2.91540 0.00000 0.00000 -0.00032 -0.00032 -2.91571 D92 0.82323 0.00000 0.00000 0.00015 0.00015 0.82338 D93 2.96055 0.00000 0.00000 0.00006 0.00006 2.96061 D94 -1.29796 0.00000 0.00000 0.00012 0.00012 -1.29784 D95 -1.27923 0.00000 0.00000 0.00018 0.00018 -1.27905 D96 0.85809 0.00000 0.00000 0.00009 0.00009 0.85818 D97 2.88276 0.00000 0.00000 0.00015 0.00015 2.88291 D98 2.96156 0.00000 0.00000 0.00021 0.00021 2.96176 D99 -1.18431 0.00000 0.00000 0.00012 0.00012 -1.18419 D100 0.84036 0.00000 0.00000 0.00018 0.00018 0.84054 D101 -1.00700 0.00000 0.00000 -0.00009 -0.00009 -1.00710 D102 1.12166 0.00000 0.00000 -0.00013 -0.00013 1.12153 D103 -3.13724 0.00000 0.00000 -0.00014 -0.00014 -3.13738 D104 3.14051 0.00000 0.00000 -0.00001 -0.00001 3.14050 D105 -1.01402 0.00000 0.00000 -0.00004 -0.00004 -1.01406 D106 1.01027 0.00000 0.00000 -0.00006 -0.00006 1.01022 D107 1.11058 0.00000 0.00000 -0.00004 -0.00004 1.11054 D108 -3.04394 0.00000 0.00000 -0.00007 -0.00007 -3.04402 D109 -1.01965 0.00000 0.00000 -0.00009 -0.00009 -1.01974 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000932 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-2.802489D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5419 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5237 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1083 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1039 -DE/DX = 0.0 ! ! R5 R(2,3) 1.54 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1069 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1056 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5466 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1048 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1073 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4717 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1093 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1066 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5391 -DE/DX = 0.0 ! ! R15 R(5,18) 1.343 -DE/DX = 0.0 ! ! R16 R(6,14) 1.1022 -DE/DX = 0.0 ! ! R17 R(6,17) 1.5776 -DE/DX = 0.0 ! ! R18 R(16,17) 1.5237 -DE/DX = 0.0 ! ! R19 R(16,21) 1.5419 -DE/DX = 0.0 ! ! R20 R(16,23) 1.1083 -DE/DX = 0.0 ! ! R21 R(16,24) 1.1039 -DE/DX = 0.0 ! ! R22 R(17,18) 1.5391 -DE/DX = 0.0 ! ! R23 R(17,22) 1.1022 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4717 -DE/DX = 0.0 ! ! R25 R(19,20) 1.5466 -DE/DX = 0.0 ! ! R26 R(19,25) 1.1093 -DE/DX = 0.0 ! ! R27 R(19,26) 1.1066 -DE/DX = 0.0 ! ! R28 R(20,21) 1.54 -DE/DX = 0.0 ! ! R29 R(20,27) 1.1048 -DE/DX = 0.0 ! ! R30 R(20,28) 1.1073 -DE/DX = 0.0 ! ! R31 R(21,29) 1.1069 -DE/DX = 0.0 ! ! R32 R(21,30) 1.1056 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.0018 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.9005 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.4226 -DE/DX = 0.0 ! ! A4 A(6,1,10) 110.3145 -DE/DX = 0.0 ! ! A5 A(6,1,11) 110.9137 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.2655 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7692 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.3648 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.477 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.4305 -DE/DX = 0.0 ! ! A11 A(3,2,9) 109.356 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.2322 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.8835 -DE/DX = 0.0 ! ! A14 A(2,3,7) 109.6572 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.2645 -DE/DX = 0.0 ! ! A16 A(4,3,7) 109.49 -DE/DX = 0.0 ! ! A17 A(4,3,15) 108.8995 -DE/DX = 0.0 ! ! A18 A(7,3,15) 106.4378 -DE/DX = 0.0 ! ! A19 A(3,4,5) 107.9228 -DE/DX = 0.0 ! ! A20 A(3,4,12) 110.1382 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.2816 -DE/DX = 0.0 ! ! A22 A(5,4,12) 110.3012 -DE/DX = 0.0 ! ! A23 A(5,4,13) 111.9042 -DE/DX = 0.0 ! ! A24 A(12,4,13) 106.3051 -DE/DX = 0.0 ! ! A25 A(4,5,6) 122.5717 -DE/DX = 0.0 ! ! A26 A(4,5,18) 141.9706 -DE/DX = 0.0 ! ! A27 A(6,5,18) 94.3712 -DE/DX = 0.0 ! ! A28 A(1,6,5) 109.9422 -DE/DX = 0.0 ! ! A29 A(1,6,14) 111.0859 -DE/DX = 0.0 ! ! A30 A(1,6,17) 121.1176 -DE/DX = 0.0 ! ! A31 A(5,6,14) 114.6211 -DE/DX = 0.0 ! ! A32 A(5,6,17) 85.6292 -DE/DX = 0.0 ! ! A33 A(14,6,17) 112.213 -DE/DX = 0.0 ! ! A34 A(17,16,21) 109.0015 -DE/DX = 0.0 ! ! A35 A(17,16,23) 110.3156 -DE/DX = 0.0 ! ! A36 A(17,16,24) 110.9151 -DE/DX = 0.0 ! ! A37 A(21,16,23) 109.8992 -DE/DX = 0.0 ! ! A38 A(21,16,24) 110.4223 -DE/DX = 0.0 ! ! A39 A(23,16,24) 106.2648 -DE/DX = 0.0 ! ! A40 A(6,17,16) 121.119 -DE/DX = 0.0 ! ! A41 A(6,17,18) 85.6296 -DE/DX = 0.0 ! ! A42 A(6,17,22) 112.2098 -DE/DX = 0.0 ! ! A43 A(16,17,18) 109.9483 -DE/DX = 0.0 ! ! A44 A(16,17,22) 111.086 -DE/DX = 0.0 ! ! A45 A(18,17,22) 114.616 -DE/DX = 0.0 ! ! A46 A(5,18,17) 94.3699 -DE/DX = 0.0 ! ! A47 A(5,18,19) 141.9782 -DE/DX = 0.0 ! ! A48 A(17,18,19) 122.5658 -DE/DX = 0.0 ! ! A49 A(18,19,20) 107.9237 -DE/DX = 0.0 ! ! A50 A(18,19,25) 110.2999 -DE/DX = 0.0 ! ! A51 A(18,19,26) 111.9052 -DE/DX = 0.0 ! ! A52 A(20,19,25) 110.1368 -DE/DX = 0.0 ! ! A53 A(20,19,26) 110.2816 -DE/DX = 0.0 ! ! A54 A(25,19,26) 106.3059 -DE/DX = 0.0 ! ! A55 A(19,20,21) 112.8823 -DE/DX = 0.0 ! ! A56 A(19,20,27) 109.4895 -DE/DX = 0.0 ! ! A57 A(19,20,28) 108.8998 -DE/DX = 0.0 ! ! A58 A(21,20,27) 109.658 -DE/DX = 0.0 ! ! A59 A(21,20,28) 109.2649 -DE/DX = 0.0 ! ! A60 A(27,20,28) 106.438 -DE/DX = 0.0 ! ! A61 A(16,21,20) 112.7681 -DE/DX = 0.0 ! ! A62 A(16,21,29) 109.3646 -DE/DX = 0.0 ! ! A63 A(16,21,30) 109.4767 -DE/DX = 0.0 ! ! A64 A(20,21,29) 109.4309 -DE/DX = 0.0 ! ! A65 A(20,21,30) 109.3567 -DE/DX = 0.0 ! ! A66 A(29,21,30) 106.2328 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -58.3136 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 63.6873 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) 179.7006 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 62.6946 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -175.3045 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -59.2912 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 179.6082 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -58.391 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 57.6223 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 50.1878 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -77.7565 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) 147.3296 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) -70.5669 -DE/DX = 0.0 ! ! D14 D(10,1,6,14) 161.4887 -DE/DX = 0.0 ! ! D15 D(10,1,6,17) 26.5748 -DE/DX = 0.0 ! ! D16 D(11,1,6,5) 171.9688 -DE/DX = 0.0 ! ! D17 D(11,1,6,14) 44.0245 -DE/DX = 0.0 ! ! D18 D(11,1,6,17) -90.8894 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 57.6935 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) -179.9406 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) -63.6353 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -64.2703 -DE/DX = 0.0 ! ! D23 D(8,2,3,7) 58.0956 -DE/DX = 0.0 ! ! D24 D(8,2,3,15) 174.4009 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) 179.7475 -DE/DX = 0.0 ! ! D26 D(9,2,3,7) -57.8866 -DE/DX = 0.0 ! ! D27 D(9,2,3,15) 58.4187 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -47.1593 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 73.3049 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) -169.6744 -DE/DX = 0.0 ! ! D31 D(7,3,4,5) -169.6188 -DE/DX = 0.0 ! ! D32 D(7,3,4,12) -49.1547 -DE/DX = 0.0 ! ! D33 D(7,3,4,13) 67.8661 -DE/DX = 0.0 ! ! D34 D(15,3,4,5) 74.3762 -DE/DX = 0.0 ! ! D35 D(15,3,4,12) -165.1597 -DE/DX = 0.0 ! ! D36 D(15,3,4,13) -48.1389 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 45.5222 -DE/DX = 0.0 ! ! D38 D(3,4,5,18) -118.9733 -DE/DX = 0.0 ! ! D39 D(12,4,5,6) -74.8396 -DE/DX = 0.0 ! ! D40 D(12,4,5,18) 120.6649 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 167.0362 -DE/DX = 0.0 ! ! D42 D(13,4,5,18) 2.5407 -DE/DX = 0.0 ! ! D43 D(4,5,6,1) -48.9185 -DE/DX = 0.0 ! ! D44 D(4,5,6,14) 77.0449 -DE/DX = 0.0 ! ! D45 D(4,5,6,17) -170.4947 -DE/DX = 0.0 ! ! D46 D(18,5,6,1) 121.5748 -DE/DX = 0.0 ! ! D47 D(18,5,6,14) -112.4619 -DE/DX = 0.0 ! ! D48 D(18,5,6,17) -0.0014 -DE/DX = 0.0 ! ! D49 D(4,5,18,17) 166.9441 -DE/DX = 0.0 ! ! D50 D(4,5,18,19) 0.0006 -DE/DX = 0.0 ! ! D51 D(6,5,18,17) 0.0015 -DE/DX = 0.0 ! ! D52 D(6,5,18,19) -166.942 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) 0.009 -DE/DX = 0.0 ! ! D54 D(1,6,17,18) -110.6954 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) 134.4685 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 110.7057 -DE/DX = 0.0 ! ! D57 D(5,6,17,18) 0.0013 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) -114.8348 -DE/DX = 0.0 ! ! D59 D(14,6,17,16) -134.4526 -DE/DX = 0.0 ! ! D60 D(14,6,17,18) 114.843 -DE/DX = 0.0 ! ! D61 D(14,6,17,22) 0.0069 -DE/DX = 0.0 ! ! D62 D(21,16,17,6) -147.3311 -DE/DX = 0.0 ! ! D63 D(21,16,17,18) -50.1841 -DE/DX = 0.0 ! ! D64 D(21,16,17,22) 77.7584 -DE/DX = 0.0 ! ! D65 D(23,16,17,6) -26.5774 -DE/DX = 0.0 ! ! D66 D(23,16,17,18) 70.5696 -DE/DX = 0.0 ! ! D67 D(23,16,17,22) -161.4879 -DE/DX = 0.0 ! ! D68 D(24,16,17,6) 90.8875 -DE/DX = 0.0 ! ! D69 D(24,16,17,18) -171.9654 -DE/DX = 0.0 ! ! D70 D(24,16,17,22) -44.0229 -DE/DX = 0.0 ! ! D71 D(17,16,21,20) 58.3096 -DE/DX = 0.0 ! ! D72 D(17,16,21,29) -63.6909 -DE/DX = 0.0 ! ! D73 D(17,16,21,30) -179.7046 -DE/DX = 0.0 ! ! D74 D(23,16,21,20) -62.699 -DE/DX = 0.0 ! ! D75 D(23,16,21,29) 175.3005 -DE/DX = 0.0 ! ! D76 D(23,16,21,30) 59.2868 -DE/DX = 0.0 ! ! D77 D(24,16,21,20) -179.6107 -DE/DX = 0.0 ! ! D78 D(24,16,21,29) 58.3888 -DE/DX = 0.0 ! ! D79 D(24,16,21,30) -57.6249 -DE/DX = 0.0 ! ! D80 D(6,17,18,5) -0.0014 -DE/DX = 0.0 ! ! D81 D(6,17,18,19) 170.4947 -DE/DX = 0.0 ! ! D82 D(16,17,18,5) -121.5802 -DE/DX = 0.0 ! ! D83 D(16,17,18,19) 48.9159 -DE/DX = 0.0 ! ! D84 D(22,17,18,5) 112.4551 -DE/DX = 0.0 ! ! D85 D(22,17,18,19) -77.0487 -DE/DX = 0.0 ! ! D86 D(5,18,19,20) 118.973 -DE/DX = 0.0 ! ! D87 D(5,18,19,25) -120.667 -DE/DX = 0.0 ! ! D88 D(5,18,19,26) -2.5422 -DE/DX = 0.0 ! ! D89 D(17,18,19,20) -45.5246 -DE/DX = 0.0 ! ! D90 D(17,18,19,25) 74.8354 -DE/DX = 0.0 ! ! D91 D(17,18,19,26) -167.0398 -DE/DX = 0.0 ! ! D92 D(18,19,20,21) 47.1678 -DE/DX = 0.0 ! ! D93 D(18,19,20,27) 169.6272 -DE/DX = 0.0 ! ! D94 D(18,19,20,28) -74.3676 -DE/DX = 0.0 ! ! D95 D(25,19,20,21) -73.2945 -DE/DX = 0.0 ! ! D96 D(25,19,20,27) 49.165 -DE/DX = 0.0 ! ! D97 D(25,19,20,28) 165.1701 -DE/DX = 0.0 ! ! D98 D(26,19,20,21) 169.6846 -DE/DX = 0.0 ! ! D99 D(26,19,20,27) -67.8559 -DE/DX = 0.0 ! ! D100 D(26,19,20,28) 48.1493 -DE/DX = 0.0 ! ! D101 D(19,20,21,16) -57.6971 -DE/DX = 0.0 ! ! D102 D(19,20,21,29) 64.2661 -DE/DX = 0.0 ! ! D103 D(19,20,21,30) -179.7505 -DE/DX = 0.0 ! ! D104 D(27,20,21,16) 179.9378 -DE/DX = 0.0 ! ! D105 D(27,20,21,29) -58.099 -DE/DX = 0.0 ! ! D106 D(27,20,21,30) 57.8844 -DE/DX = 0.0 ! ! D107 D(28,20,21,16) 63.6316 -DE/DX = 0.0 ! ! D108 D(28,20,21,29) -174.4052 -DE/DX = 0.0 ! ! 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0565,0.00000457,-0.00001844,-0.00000029,-0.00000130,-0.00000515,-0.000 00230,0.00000402,-0.00000427|||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 11:31:41 2018.