Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10500. 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\fresh_bis_ cyclohexane\product_transitionstate_attempt2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.78435 -1.47085 -0.26126 C 2.93625 -0.51852 -0.66294 C 2.47179 0.939 -0.84523 C 1.7245 1.49014 0.39333 C 0.71999 0.4748 0.78742 C 1.10726 -0.90284 0.94779 H 3.34234 1.58125 -1.0685 H 3.72432 -0.55882 0.11309 H 3.40137 -0.878 -1.59856 H 1.06049 -1.56195 -1.09821 H 2.17369 -2.48755 -0.07719 H 2.43811 1.67339 1.22113 H 1.26 2.46548 0.16029 H 1.3586 -1.30539 1.91721 H 1.8011 1.00168 -1.72385 C -1.7843 -1.47086 -0.26132 C -1.10724 -0.90288 0.94776 C -0.72001 0.47479 0.78744 C -1.72455 1.49011 0.39339 C -2.47182 0.93899 -0.8452 C -2.93623 -0.51855 -0.66297 H -1.35857 -1.30546 1.91716 H -1.06043 -1.5619 -1.09827 H -2.17361 -2.48758 -0.07729 H -2.43817 1.6733 1.22119 H -1.26008 2.46547 0.16039 H -3.34238 1.58122 -1.06844 H -1.80112 1.00173 -1.72381 H -3.7243 -0.55891 0.11306 H -3.40134 -0.878 -1.5986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5476 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4976 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1103 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.1041 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5406 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1068 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.105 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.548 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1046 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1071 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4816 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.1082 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.1051 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.44 calculate D2E/DX2 analytically ! ! R15 R(5,18) 1.44 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4976 calculate D2E/DX2 analytically ! ! R18 R(16,21) 1.5476 calculate D2E/DX2 analytically ! ! R19 R(16,23) 1.1103 calculate D2E/DX2 analytically ! ! R20 R(16,24) 1.1041 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.44 calculate D2E/DX2 analytically ! ! R22 R(17,22) 1.0793 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4816 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.548 calculate D2E/DX2 analytically ! ! R25 R(19,25) 1.1082 calculate D2E/DX2 analytically ! ! R26 R(19,26) 1.1051 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.5406 calculate D2E/DX2 analytically ! ! R28 R(20,27) 1.1046 calculate D2E/DX2 analytically ! ! R29 R(20,28) 1.1071 calculate D2E/DX2 analytically ! ! R30 R(21,29) 1.1068 calculate D2E/DX2 analytically ! ! R31 R(21,30) 1.105 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.2191 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.8821 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 110.3305 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 110.1769 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 111.9666 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 106.2607 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8612 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.0009 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 109.4437 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.3961 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 109.5427 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 106.3878 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.8126 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 109.6576 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 109.2754 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 109.5827 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 108.8059 calculate D2E/DX2 analytically ! ! A18 A(7,3,15) 106.5055 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 107.2249 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 110.2234 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 110.3899 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 110.5609 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 112.0813 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 106.3937 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 120.1918 calculate D2E/DX2 analytically ! ! A26 A(4,5,18) 132.6861 calculate D2E/DX2 analytically ! ! A27 A(6,5,18) 105.6003 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 113.2366 calculate D2E/DX2 analytically ! ! A29 A(1,6,14) 118.5785 calculate D2E/DX2 analytically ! ! A30 A(5,6,14) 121.2958 calculate D2E/DX2 analytically ! ! A31 A(17,16,21) 108.219 calculate D2E/DX2 analytically ! ! A32 A(17,16,23) 110.177 calculate D2E/DX2 analytically ! ! A33 A(17,16,24) 111.9667 calculate D2E/DX2 analytically ! ! A34 A(21,16,23) 109.8822 calculate D2E/DX2 analytically ! ! A35 A(21,16,24) 110.3305 calculate D2E/DX2 analytically ! ! A36 A(23,16,24) 106.2605 calculate D2E/DX2 analytically ! ! A37 A(16,17,18) 113.2366 calculate D2E/DX2 analytically ! ! A38 A(16,17,22) 118.5784 calculate D2E/DX2 analytically ! ! A39 A(18,17,22) 121.2958 calculate D2E/DX2 analytically ! ! A40 A(5,18,17) 105.6002 calculate D2E/DX2 analytically ! ! A41 A(5,18,19) 132.686 calculate D2E/DX2 analytically ! ! A42 A(17,18,19) 120.1916 calculate D2E/DX2 analytically ! ! A43 A(18,19,20) 107.2249 calculate D2E/DX2 analytically ! ! A44 A(18,19,25) 110.561 calculate D2E/DX2 analytically ! ! A45 A(18,19,26) 112.0813 calculate D2E/DX2 analytically ! ! A46 A(20,19,25) 110.2234 calculate D2E/DX2 analytically ! ! A47 A(20,19,26) 110.3898 calculate D2E/DX2 analytically ! ! A48 A(25,19,26) 106.3937 calculate D2E/DX2 analytically ! ! A49 A(19,20,21) 112.8126 calculate D2E/DX2 analytically ! ! A50 A(19,20,27) 109.5827 calculate D2E/DX2 analytically ! ! A51 A(19,20,28) 108.8059 calculate D2E/DX2 analytically ! ! A52 A(21,20,27) 109.6576 calculate D2E/DX2 analytically ! ! A53 A(21,20,28) 109.2754 calculate D2E/DX2 analytically ! ! A54 A(27,20,28) 106.5055 calculate D2E/DX2 analytically ! ! A55 A(16,21,20) 112.8611 calculate D2E/DX2 analytically ! ! A56 A(16,21,29) 109.001 calculate D2E/DX2 analytically ! ! A57 A(16,21,30) 109.4439 calculate D2E/DX2 analytically ! ! A58 A(20,21,29) 109.3961 calculate D2E/DX2 analytically ! ! A59 A(20,21,30) 109.5426 calculate D2E/DX2 analytically ! ! A60 A(29,21,30) 106.3878 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -53.4632 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 68.2965 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -175.7271 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 66.8798 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -171.3604 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -55.384 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -176.2782 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) -54.5185 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 61.4579 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 51.7137 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) -99.6437 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,5) -68.445 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,14) 140.1975 calculate D2E/DX2 analytically ! ! D14 D(11,1,6,5) 173.5281 calculate D2E/DX2 analytically ! ! D15 D(11,1,6,14) 22.1706 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 54.0606 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) 176.4971 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,15) -67.1097 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -67.4758 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,7) 54.9607 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,15) 171.3539 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) 176.2689 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,7) -61.2946 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,15) 55.0986 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -47.9031 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,12) 72.4988 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -170.2551 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,5) -170.3816 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,12) -49.9797 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,13) 67.2664 calculate D2E/DX2 analytically ! ! D31 D(15,3,4,5) 73.5337 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,12) -166.0645 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,13) -48.8183 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 50.0369 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,18) -113.6808 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,6) -70.1503 calculate D2E/DX2 analytically ! ! D37 D(12,4,5,18) 126.132 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 171.3297 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,18) 7.612 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) -54.63 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,14) 95.8571 calculate D2E/DX2 analytically ! ! D42 D(18,5,6,1) 113.0145 calculate D2E/DX2 analytically ! ! D43 D(18,5,6,14) -96.4984 calculate D2E/DX2 analytically ! ! D44 D(4,5,18,17) 165.4246 calculate D2E/DX2 analytically ! ! D45 D(4,5,18,19) -0.0005 calculate D2E/DX2 analytically ! ! D46 D(6,5,18,17) -0.0028 calculate D2E/DX2 analytically ! ! D47 D(6,5,18,19) -165.428 calculate D2E/DX2 analytically ! ! D48 D(21,16,17,18) -51.7141 calculate D2E/DX2 analytically ! ! D49 D(21,16,17,22) 99.6433 calculate D2E/DX2 analytically ! ! D50 D(23,16,17,18) 68.4447 calculate D2E/DX2 analytically ! ! D51 D(23,16,17,22) -140.1978 calculate D2E/DX2 analytically ! ! D52 D(24,16,17,18) -173.5284 calculate D2E/DX2 analytically ! ! D53 D(24,16,17,22) -22.171 calculate D2E/DX2 analytically ! ! D54 D(17,16,21,20) 53.4634 calculate D2E/DX2 analytically ! ! D55 D(17,16,21,29) -68.2962 calculate D2E/DX2 analytically ! ! D56 D(17,16,21,30) 175.7272 calculate D2E/DX2 analytically ! ! D57 D(23,16,21,20) -66.8797 calculate D2E/DX2 analytically ! ! D58 D(23,16,21,29) 171.3606 calculate D2E/DX2 analytically ! ! D59 D(23,16,21,30) 55.3841 calculate D2E/DX2 analytically ! ! D60 D(24,16,21,20) 176.2785 calculate D2E/DX2 analytically ! ! D61 D(24,16,21,29) 54.5188 calculate D2E/DX2 analytically ! ! D62 D(24,16,21,30) -61.4578 calculate D2E/DX2 analytically ! ! D63 D(16,17,18,5) -113.0122 calculate D2E/DX2 analytically ! ! D64 D(16,17,18,19) 54.6303 calculate D2E/DX2 analytically ! ! D65 D(22,17,18,5) 96.5007 calculate D2E/DX2 analytically ! ! D66 D(22,17,18,19) -95.8567 calculate D2E/DX2 analytically ! ! D67 D(5,18,19,20) 113.678 calculate D2E/DX2 analytically ! ! D68 D(5,18,19,25) -126.1348 calculate D2E/DX2 analytically ! ! D69 D(5,18,19,26) -7.6147 calculate D2E/DX2 analytically ! ! D70 D(17,18,19,20) -50.0371 calculate D2E/DX2 analytically ! ! D71 D(17,18,19,25) 70.1501 calculate D2E/DX2 analytically ! ! D72 D(17,18,19,26) -171.3298 calculate D2E/DX2 analytically ! ! D73 D(18,19,20,21) 47.9034 calculate D2E/DX2 analytically ! ! D74 D(18,19,20,27) 170.3818 calculate D2E/DX2 analytically ! ! D75 D(18,19,20,28) -73.5334 calculate D2E/DX2 analytically ! ! D76 D(25,19,20,21) -72.4987 calculate D2E/DX2 analytically ! ! D77 D(25,19,20,27) 49.9798 calculate D2E/DX2 analytically ! ! D78 D(25,19,20,28) 166.0646 calculate D2E/DX2 analytically ! ! D79 D(26,19,20,21) 170.2553 calculate D2E/DX2 analytically ! ! D80 D(26,19,20,27) -67.2663 calculate D2E/DX2 analytically ! ! D81 D(26,19,20,28) 48.8185 calculate D2E/DX2 analytically ! ! D82 D(19,20,21,16) -54.0608 calculate D2E/DX2 analytically ! ! D83 D(19,20,21,29) 67.4756 calculate D2E/DX2 analytically ! ! D84 D(19,20,21,30) -176.2691 calculate D2E/DX2 analytically ! ! D85 D(27,20,21,16) -176.4973 calculate D2E/DX2 analytically ! ! D86 D(27,20,21,29) -54.9609 calculate D2E/DX2 analytically ! ! D87 D(27,20,21,30) 61.2944 calculate D2E/DX2 analytically ! ! D88 D(28,20,21,16) 67.1095 calculate D2E/DX2 analytically ! ! D89 D(28,20,21,29) -171.3541 calculate D2E/DX2 analytically ! ! D90 D(28,20,21,30) -55.0989 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.784351 -1.470852 -0.261259 2 6 0 2.936247 -0.518518 -0.662944 3 6 0 2.471793 0.938999 -0.845234 4 6 0 1.724499 1.490143 0.393325 5 6 0 0.719992 0.474803 0.787420 6 6 0 1.107263 -0.902841 0.947793 7 1 0 3.342337 1.581245 -1.068498 8 1 0 3.724317 -0.558823 0.113086 9 1 0 3.401365 -0.877995 -1.598557 10 1 0 1.060489 -1.561947 -1.098205 11 1 0 2.173688 -2.487550 -0.077186 12 1 0 2.438109 1.673387 1.221125 13 1 0 1.260001 2.465479 0.160286 14 1 0 1.358596 -1.305385 1.917207 15 1 0 1.801099 1.001681 -1.723852 16 6 0 -1.784302 -1.470860 -0.261320 17 6 0 -1.107239 -0.902875 0.947759 18 6 0 -0.720008 0.474786 0.787442 19 6 0 -1.724549 1.490109 0.393386 20 6 0 -2.471819 0.938992 -0.845199 21 6 0 -2.936229 -0.518547 -0.662969 22 1 0 -1.358568 -1.305464 1.917156 23 1 0 -1.060434 -1.561897 -1.098267 24 1 0 -2.173606 -2.487580 -0.077292 25 1 0 -2.438169 1.673296 1.221190 26 1 0 -1.260083 2.465470 0.160388 27 1 0 -3.342382 1.581220 -1.068442 28 1 0 -1.801122 1.001730 -1.723811 29 1 0 -3.724299 -0.558906 0.113058 30 1 0 -3.401335 -0.877999 -1.598598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547629 0.000000 3 C 2.573128 1.540553 0.000000 4 C 3.033077 2.572694 1.547978 0.000000 5 C 2.453194 2.828786 2.439230 1.481641 0.000000 6 C 1.497629 2.467258 2.910200 2.532743 1.440000 7 H 3.520547 2.176784 1.104615 2.182344 3.397843 8 H 2.176097 1.106753 2.175009 2.876816 3.247934 9 H 2.180500 1.104957 2.175561 3.519595 3.835715 10 H 1.110294 2.190129 2.882795 3.461333 2.796403 11 H 1.104147 2.191277 3.524202 4.030533 3.411204 12 H 3.537103 2.932969 2.193240 1.108183 2.139306 13 H 3.993413 3.520191 2.193092 1.105145 2.155852 14 H 2.225839 3.124951 3.729282 3.204852 2.203021 15 H 2.872782 2.173728 1.107126 2.174144 2.784399 16 C 3.568653 4.832374 4.925720 4.637648 3.340202 17 C 3.185218 4.369425 4.406449 3.748689 2.294009 18 C 3.340224 4.056904 3.615068 2.676171 1.440000 19 C 4.637697 5.183959 4.409897 3.449048 2.676171 20 C 4.925781 5.603992 4.943612 4.409852 3.615048 21 C 4.832404 5.872476 5.603960 5.183915 4.056886 22 H 3.827634 5.071650 5.228774 4.432018 2.960754 23 H 2.966761 4.153505 4.335336 4.392681 3.297557 24 H 4.090599 5.507340 5.823308 5.589184 4.230408 25 H 5.469278 6.102324 5.377455 4.248142 3.405660 26 H 4.994096 5.214523 4.155513 3.148532 2.876912 27 H 6.020804 6.632836 5.853794 5.274310 4.601224 28 H 4.594381 5.087166 4.362755 4.141354 3.597214 29 H 5.596158 6.705720 6.446208 5.828083 4.612487 30 H 5.388069 6.416356 6.193761 5.987489 4.950605 6 7 8 9 10 6 C 0.000000 7 H 3.902777 0.000000 8 H 2.768403 2.474256 0.000000 9 H 3.427451 2.516408 1.770845 0.000000 10 H 2.150050 3.884246 3.093455 2.489547 0.000000 11 H 2.167752 4.347819 2.482064 2.532277 1.771562 12 H 2.912527 2.463431 2.804433 3.922757 4.212424 13 H 3.462524 2.574471 3.901472 4.342555 4.224188 14 H 1.079339 4.602423 3.067384 4.088541 3.040954 15 H 3.353550 1.772230 3.083550 2.471787 2.740826 16 C 3.185239 6.020740 5.596148 5.388027 2.966734 17 C 2.214502 5.480408 4.915179 5.178016 3.052767 18 C 2.294011 4.601240 4.612497 4.950629 3.297592 19 C 3.748698 5.274348 5.828107 5.987549 4.392758 20 C 4.406472 5.853782 6.446228 6.193810 4.335425 21 C 4.369447 6.632795 6.705726 6.416356 4.153537 22 H 2.679943 6.272617 5.444985 5.932953 3.874277 23 H 3.052806 5.409678 5.036604 4.541548 2.120923 24 H 3.785010 6.925565 6.208208 5.998776 3.515456 25 H 4.391050 6.218150 6.647291 6.968516 5.299717 26 H 4.191641 4.845027 5.830337 6.000145 4.815516 27 H 5.480429 6.684719 7.477568 7.197700 5.409774 28 H 4.384468 5.217321 6.028266 5.533076 3.892639 29 H 4.915187 7.477544 7.448616 7.335294 5.036611 30 H 5.178048 7.197638 7.335302 6.802700 4.541591 11 12 13 14 15 11 H 0.000000 12 H 4.366798 0.000000 13 H 5.042193 1.772210 0.000000 14 H 2.457538 3.243911 4.161239 0.000000 15 H 3.876218 3.087047 2.446522 4.333090 0.000000 16 C 4.090629 5.469249 4.994026 3.827685 4.594296 17 C 3.784995 4.391053 4.191628 2.679960 4.384435 18 C 4.230425 3.405647 2.876911 2.960738 3.597248 19 C 5.589227 4.248113 3.148527 4.431997 4.141431 20 C 5.823381 5.377399 4.155435 5.228785 4.362773 21 C 5.507392 6.102286 5.214452 5.071681 5.087125 22 H 4.225111 4.875733 4.915639 2.717164 5.344469 23 H 3.515535 5.299665 4.815406 3.874350 3.892513 24 H 4.347294 6.345664 6.031492 4.225170 5.539349 25 H 6.345679 4.876278 3.928044 4.875695 5.205356 26 H 6.031553 3.928000 2.520084 4.915612 3.881221 27 H 6.925641 6.218094 4.844958 6.272622 5.217358 28 H 5.539455 5.205271 3.881090 5.344493 3.602221 29 H 6.208229 6.647271 5.830299 5.444998 6.028241 30 H 5.998852 6.968466 6.000048 5.933000 5.533010 16 17 18 19 20 16 C 0.000000 17 C 1.497629 0.000000 18 C 2.453194 1.440000 0.000000 19 C 3.033076 2.532740 1.481642 0.000000 20 C 2.573127 2.910198 2.439231 1.547978 0.000000 21 C 1.547630 2.467257 2.828787 2.572694 1.540553 22 H 2.225840 1.079340 2.203021 3.204847 3.729278 23 H 1.110294 2.150052 2.796402 3.461332 2.882793 24 H 1.104148 2.167754 3.411206 4.030533 3.524203 25 H 3.537103 2.912524 2.139308 1.108183 2.193239 26 H 3.993412 3.462523 2.155853 1.105145 2.193090 27 H 3.520547 3.902776 3.397844 2.182344 1.104615 28 H 2.872780 3.353547 2.784397 2.174144 1.107127 29 H 2.176099 2.768401 3.247934 2.876812 2.175008 30 H 2.180503 3.427452 3.835717 3.519595 2.175561 21 22 23 24 25 21 C 0.000000 22 H 3.124948 0.000000 23 H 2.190130 3.040957 0.000000 24 H 2.191279 2.457541 1.771562 0.000000 25 H 2.932967 3.243905 4.212423 4.366800 0.000000 26 H 3.520190 4.161235 4.224187 5.042194 1.772210 27 H 2.176784 4.602419 3.884245 4.347821 2.463431 28 H 2.173729 4.333087 2.740822 3.876216 3.087047 29 H 1.106752 3.067377 3.093457 2.482069 2.804427 30 H 1.104957 4.088539 2.489551 2.532280 3.922754 26 27 28 29 30 26 H 0.000000 27 H 2.574469 0.000000 28 H 2.446521 1.772230 0.000000 29 H 3.901468 2.474256 3.083550 0.000000 30 H 4.342554 2.516406 2.471789 1.770845 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 1.784351 -1.470852 -0.261259 2 6 0 2.936247 -0.518518 -0.662944 3 6 0 2.471793 0.938999 -0.845234 4 6 0 1.724499 1.490143 0.393325 5 6 0 0.719992 0.474803 0.787420 6 6 0 1.107263 -0.902841 0.947793 7 1 0 3.342337 1.581245 -1.068498 8 1 0 3.724317 -0.558823 0.113086 9 1 0 3.401365 -0.877995 -1.598557 10 1 0 1.060489 -1.561947 -1.098205 11 1 0 2.173688 -2.487550 -0.077186 12 1 0 2.438109 1.673387 1.221125 13 1 0 1.260001 2.465479 0.160286 14 1 0 1.358596 -1.305385 1.917207 15 1 0 1.801099 1.001681 -1.723852 16 6 0 -1.784302 -1.470860 -0.261320 17 6 0 -1.107239 -0.902875 0.947759 18 6 0 -0.720008 0.474786 0.787442 19 6 0 -1.724549 1.490109 0.393386 20 6 0 -2.471819 0.938992 -0.845199 21 6 0 -2.936229 -0.518547 -0.662969 22 1 0 -1.358568 -1.305464 1.917156 23 1 0 -1.060434 -1.561897 -1.098267 24 1 0 -2.173606 -2.487580 -0.077292 25 1 0 -2.438169 1.673296 1.221190 26 1 0 -1.260083 2.465470 0.160388 27 1 0 -3.342382 1.581220 -1.068442 28 1 0 -1.801122 1.001730 -1.723811 29 1 0 -3.724299 -0.558906 0.113058 30 1 0 -3.401335 -0.877999 -1.598598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6761151 0.6738574 0.5876489 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.371934722440 -2.779507445338 -0.493707707788 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 5.548702731936 -0.979857041760 -1.252782349476 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 4.671011925600 1.774450939788 -1.597260526240 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 3.258830945645 2.815962187764 0.743276783181 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 1.360587778772 0.897247693897 1.488008403520 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 2.092423856007 -1.706122189327 1.791069452630 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 6.316101696457 2.988119956886 -2.019168341573 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 7.037939203958 -1.056022483278 0.213701821427 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 6.427648357849 -1.659170140379 -3.020834685844 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 2.004033781001 -2.951652020104 -2.075306435802 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 4.107674987483 -4.700788239879 -0.145860149329 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 4.607358418247 3.162243136336 2.307592075983 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 2.381056973168 4.659080132832 0.302896894899 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 2.567374378976 -2.466820115245 3.622996422015 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 3.403583948996 1.892902778553 -3.257607921664 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 -3.371842110861 -2.779522428512 -0.493822981082 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 -2.092378444722 -1.706186356468 1.791005201941 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 -1.360617852584 0.897215622880 1.488049977495 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 -3.258925193533 2.815898067198 0.743392056475 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 -4.671060861647 1.774437898213 -1.597194385825 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 -5.548668630009 -0.979911622266 -1.252829592630 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 -2.567321439163 -2.466969301099 3.622900045982 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 -2.003929837935 -2.951557453781 -2.075423598822 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 -4.107520091655 -4.700844767652 -0.146060460300 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 -4.607471549572 3.162071355226 2.307714908182 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 -2.381211618699 4.659063220373 0.303089646965 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 -6.316186488841 2.988072965928 -2.019062516909 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 -3.403627211132 1.892995511035 -3.257530442892 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 -7.037905105075 -1.056179049532 0.213648909095 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 -6.427591606332 -1.659177442637 -3.020912164615 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 415.4071243831 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) = 0.858715568406E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 1.0020 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 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= 90 RMS=8.30D-03 Max=6.22D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.05D-03 Max=1.09D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.91D-04 Max=7.29D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=1.08D-04 Max=2.07D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=2.23D-05 Max=3.19D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=4.36D-06 Max=6.68D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.01D-06 Max=1.45D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 90 RMS=1.98D-07 Max=2.38D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 30 RMS=3.09D-08 Max=4.62D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=4.05D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -1.08861 -1.05988 -0.97371 -0.95990 -0.93400 Alpha occ. eigenvalues -- -0.88015 -0.80617 -0.76700 -0.73647 -0.72562 Alpha occ. eigenvalues -- -0.70049 -0.62748 -0.60240 -0.55858 -0.55278 Alpha occ. eigenvalues -- -0.54423 -0.52554 -0.52196 -0.51222 -0.50028 Alpha occ. eigenvalues -- -0.48228 -0.46921 -0.46670 -0.46353 -0.45016 Alpha occ. eigenvalues -- -0.43052 -0.42538 -0.42366 -0.41257 -0.40408 Alpha occ. eigenvalues -- -0.39577 -0.31257 -0.27990 Alpha virt. eigenvalues -- 0.01555 0.04668 0.15463 0.15484 0.15615 Alpha virt. eigenvalues -- 0.15859 0.16376 0.16657 0.17593 0.17799 Alpha virt. eigenvalues -- 0.18142 0.18541 0.19960 0.20110 0.21190 Alpha virt. eigenvalues -- 0.21302 0.21650 0.21816 0.22265 0.22316 Alpha virt. eigenvalues -- 0.22459 0.22521 0.23073 0.23719 0.23907 Alpha virt. eigenvalues -- 0.24030 0.24150 0.24188 0.24218 0.24335 Alpha virt. eigenvalues -- 0.24442 0.25123 0.25308 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08861 -1.05988 -0.97371 -0.95990 -0.93400 1 1 C 1S 0.24143 0.25213 -0.02410 -0.32442 -0.33550 2 1PX -0.00812 0.03148 -0.09218 -0.01547 -0.02506 3 1PY 0.06801 0.07004 -0.01280 0.00283 0.00495 4 1PZ 0.02638 0.01342 0.07101 -0.00668 -0.01565 5 2 C 1S 0.22202 0.29882 -0.26335 -0.18214 -0.16001 6 1PX -0.05845 -0.05827 -0.00530 0.03350 0.03455 7 1PY 0.01762 0.03017 -0.05946 0.10028 0.12929 8 1PZ 0.02232 0.02048 0.02432 -0.01304 -0.02046 9 3 C 1S 0.21801 0.29507 -0.29827 0.12749 0.20585 10 1PX -0.02555 -0.01501 -0.03029 -0.05143 -0.04179 11 1PY -0.03825 -0.04759 0.02924 0.09460 0.10038 12 1PZ 0.04436 0.04931 -0.00170 0.05389 0.05273 13 4 C 1S 0.22568 0.24995 -0.10102 0.32874 0.32937 14 1PX -0.02062 0.02151 -0.09055 -0.03794 0.01819 15 1PY -0.07094 -0.06512 -0.02426 0.00116 0.00693 16 1PZ -0.01976 -0.03598 0.07607 -0.00431 -0.02903 17 5 C 1S 0.33192 0.15470 0.30645 0.20963 0.08435 18 1PX -0.01855 0.12140 -0.13345 -0.01357 0.07008 19 1PY -0.05657 -0.00775 -0.12813 0.13611 0.09769 20 1PZ -0.03101 -0.02901 0.04522 -0.02090 -0.02022 21 6 C 1S 0.28076 0.18208 0.26593 -0.13450 -0.15077 22 1PX -0.01377 0.06315 -0.09689 -0.05060 -0.06220 23 1PY 0.07235 0.03065 0.08481 0.10127 0.07452 24 1PZ -0.06129 -0.05993 0.02218 0.06223 0.06123 25 7 H 1S 0.07765 0.11309 -0.13990 0.06035 0.10167 26 8 H 1S 0.09117 0.12503 -0.11176 -0.07625 -0.06882 27 9 H 1S 0.08039 0.11376 -0.12253 -0.08716 -0.07835 28 10 H 1S 0.10817 0.09373 -0.00600 -0.14351 -0.12962 29 11 H 1S 0.08356 0.09205 -0.01502 -0.15234 -0.16127 30 12 H 1S 0.08666 0.10327 -0.04769 0.13367 0.14321 31 13 H 1S 0.08420 0.08429 -0.04515 0.16265 0.14790 32 14 H 1S 0.09520 0.06243 0.10819 -0.06055 -0.06521 33 15 H 1S 0.09263 0.11977 -0.12393 0.05433 0.08592 34 16 C 1S 0.24143 -0.25213 -0.02411 -0.32442 0.33550 35 1PX 0.00812 0.03148 0.09218 0.01547 -0.02506 36 1PY 0.06801 -0.07004 -0.01280 0.00284 -0.00496 37 1PZ 0.02638 -0.01342 0.07101 -0.00668 0.01565 38 17 C 1S 0.28076 -0.18208 0.26593 -0.13450 0.15077 39 1PX 0.01377 0.06315 0.09689 0.05059 -0.06220 40 1PY 0.07235 -0.03065 0.08481 0.10127 -0.07453 41 1PZ -0.06129 0.05993 0.02219 0.06224 -0.06123 42 18 C 1S 0.33192 -0.15471 0.30645 0.20962 -0.08435 43 1PX 0.01855 0.12140 0.13345 0.01357 0.07009 44 1PY -0.05657 0.00775 -0.12813 0.13610 -0.09769 45 1PZ -0.03101 0.02901 0.04521 -0.02090 0.02022 46 19 C 1S 0.22568 -0.24995 -0.10102 0.32873 -0.32937 47 1PX 0.02062 0.02151 0.09055 0.03794 0.01819 48 1PY -0.07094 0.06512 -0.02426 0.00116 -0.00693 49 1PZ -0.01976 0.03599 0.07607 -0.00431 0.02903 50 20 C 1S 0.21801 -0.29507 -0.29827 0.12749 -0.20586 51 1PX 0.02555 -0.01501 0.03029 0.05142 -0.04178 52 1PY -0.03825 0.04760 0.02924 0.09460 -0.10038 53 1PZ 0.04436 -0.04931 -0.00170 0.05390 -0.05274 54 21 C 1S 0.22202 -0.29882 -0.26335 -0.18214 0.16001 55 1PX 0.05844 -0.05826 0.00530 -0.03350 0.03456 56 1PY 0.01762 -0.03018 -0.05946 0.10027 -0.12929 57 1PZ 0.02232 -0.02048 0.02432 -0.01303 0.02046 58 22 H 1S 0.09520 -0.06243 0.10818 -0.06055 0.06521 59 23 H 1S 0.10817 -0.09373 -0.00600 -0.14351 0.12962 60 24 H 1S 0.08356 -0.09205 -0.01502 -0.15233 0.16128 61 25 H 1S 0.08666 -0.10327 -0.04769 0.13366 -0.14322 62 26 H 1S 0.08420 -0.08429 -0.04515 0.16265 -0.14790 63 27 H 1S 0.07765 -0.11309 -0.13990 0.06035 -0.10167 64 28 H 1S 0.09263 -0.11977 -0.12393 0.05433 -0.08592 65 29 H 1S 0.09117 -0.12503 -0.11176 -0.07625 0.06882 66 30 H 1S 0.08039 -0.11376 -0.12253 -0.08716 0.07835 6 7 8 9 10 O O O O O Eigenvalues -- -0.88015 -0.80617 -0.76700 -0.73647 -0.72562 1 1 C 1S 0.10456 0.27001 0.00009 -0.12183 -0.24968 2 1PX -0.09611 -0.04033 -0.14415 -0.10821 0.09658 3 1PY -0.00861 -0.09127 -0.01897 0.07166 0.14070 4 1PZ 0.10834 0.00152 0.12359 0.13658 0.02677 5 2 C 1S -0.27572 -0.17449 -0.24385 -0.10712 0.24328 6 1PX -0.06059 -0.08635 -0.06665 -0.02349 0.13731 7 1PY -0.06959 -0.12547 0.12566 0.16798 0.00705 8 1PZ 0.06913 0.05907 0.00961 -0.01459 0.01754 9 3 C 1S -0.23021 -0.16552 0.24579 0.22755 -0.16925 10 1PX -0.08891 -0.09703 -0.00993 0.03856 0.06016 11 1PY 0.06752 0.09139 0.12478 0.00745 -0.16086 12 1PZ 0.08073 0.09711 -0.03877 -0.11118 0.06087 13 4 C 1S 0.17476 0.26586 -0.02629 -0.23614 -0.02694 14 1PX -0.07217 -0.02020 0.14764 0.03694 -0.06924 15 1PY -0.03483 0.07882 0.02053 -0.10071 -0.10619 16 1PZ 0.08799 0.04869 -0.12034 -0.10203 0.13088 17 5 C 1S 0.22467 -0.11377 -0.21671 0.03763 0.18667 18 1PX 0.14833 0.13639 0.11457 0.00619 0.11312 19 1PY -0.03504 0.15930 -0.15981 -0.17573 -0.04018 20 1PZ 0.00538 -0.05298 0.01038 0.02728 0.03414 21 6 C 1S 0.29052 -0.04867 0.24418 0.29312 0.07664 22 1PX 0.05195 0.10506 0.00816 0.03098 -0.01441 23 1PY 0.04799 -0.12797 -0.10473 0.03064 0.16243 24 1PZ -0.01284 -0.09217 0.03554 0.06554 0.09382 25 7 H 1S -0.13071 -0.10003 0.15424 0.13816 -0.11336 26 8 H 1S -0.11885 -0.08631 -0.13545 -0.06856 0.17642 27 9 H 1S -0.15889 -0.10525 -0.15619 -0.08032 0.13591 28 10 H 1S 0.03250 0.14441 0.00337 -0.07389 -0.16127 29 11 H 1S 0.04308 0.16154 -0.00731 -0.10356 -0.16901 30 12 H 1S 0.08420 0.13793 -0.00673 -0.14761 0.00963 31 13 H 1S 0.06590 0.16124 -0.02387 -0.15206 -0.06633 32 14 H 1S 0.12791 -0.02653 0.16008 0.17228 0.04801 33 15 H 1S -0.10750 -0.08072 0.13540 0.14010 -0.13466 34 16 C 1S -0.10456 0.27001 0.00009 0.12183 0.24968 35 1PX -0.09611 0.04033 0.14415 -0.10821 0.09659 36 1PY 0.00861 -0.09127 -0.01897 -0.07166 -0.14070 37 1PZ -0.10834 0.00151 0.12358 -0.13659 -0.02678 38 17 C 1S -0.29052 -0.04867 0.24418 -0.29312 -0.07664 39 1PX 0.05195 -0.10506 -0.00816 0.03098 -0.01440 40 1PY -0.04799 -0.12797 -0.10473 -0.03064 -0.16243 41 1PZ 0.01284 -0.09217 0.03554 -0.06554 -0.09383 42 18 C 1S -0.22467 -0.11377 -0.21671 -0.03763 -0.18667 43 1PX 0.14833 -0.13640 -0.11457 0.00619 0.11313 44 1PY 0.03505 0.15930 -0.15981 0.17574 0.04018 45 1PZ -0.00538 -0.05297 0.01038 -0.02727 -0.03414 46 19 C 1S -0.17477 0.26586 -0.02629 0.23614 0.02693 47 1PX -0.07217 0.02019 -0.14764 0.03694 -0.06924 48 1PY 0.03483 0.07881 0.02053 0.10071 0.10620 49 1PZ -0.08799 0.04870 -0.12034 0.10204 -0.13088 50 20 C 1S 0.23021 -0.16552 0.24578 -0.22755 0.16926 51 1PX -0.08891 0.09702 0.00993 0.03856 0.06016 52 1PY -0.06752 0.09139 0.12478 -0.00745 0.16087 53 1PZ -0.08073 0.09711 -0.03876 0.11119 -0.06087 54 21 C 1S 0.27573 -0.17449 -0.24385 0.10712 -0.24329 55 1PX -0.06059 0.08636 0.06664 -0.02349 0.13732 56 1PY 0.06959 -0.12547 0.12566 -0.16798 -0.00704 57 1PZ -0.06913 0.05907 0.00962 0.01458 -0.01755 58 22 H 1S -0.12790 -0.02652 0.16008 -0.17227 -0.04802 59 23 H 1S -0.03249 0.14441 0.00337 0.07389 0.16128 60 24 H 1S -0.04308 0.16154 -0.00731 0.10356 0.16901 61 25 H 1S -0.08420 0.13793 -0.00673 0.14761 -0.00964 62 26 H 1S -0.06590 0.16124 -0.02387 0.15206 0.06632 63 27 H 1S 0.13071 -0.10003 0.15424 -0.13816 0.11336 64 28 H 1S 0.10750 -0.08072 0.13540 -0.14010 0.13467 65 29 H 1S 0.11885 -0.08631 -0.13545 0.06857 -0.17643 66 30 H 1S 0.15889 -0.10525 -0.15619 0.08032 -0.13592 11 12 13 14 15 O O O O O Eigenvalues -- -0.70049 -0.62748 -0.60240 -0.55858 -0.55278 1 1 C 1S -0.13450 -0.04713 0.01267 0.02276 -0.04881 2 1PX 0.10367 0.05398 0.04340 -0.14496 0.02742 3 1PY 0.05675 -0.09381 -0.24309 -0.03610 -0.12088 4 1PZ 0.15489 0.18603 -0.02891 -0.16028 -0.08348 5 2 C 1S 0.13634 0.02820 -0.00494 -0.01999 0.00726 6 1PX 0.13145 0.18419 0.16523 0.06994 0.07919 7 1PY -0.01629 -0.01179 -0.09443 0.04248 -0.14162 8 1PZ 0.09644 0.09776 -0.12981 -0.01861 -0.30927 9 3 C 1S -0.13577 -0.02432 0.00737 -0.01508 -0.03925 10 1PX 0.07044 0.15031 0.10351 0.23344 -0.08252 11 1PY -0.03459 0.11907 0.15064 0.07329 0.04755 12 1PZ 0.14149 0.07919 -0.15615 0.12267 -0.27051 13 4 C 1S 0.12831 0.07094 -0.00146 0.02504 0.02025 14 1PX 0.09915 0.16483 -0.05436 0.28364 -0.20517 15 1PY 0.04063 0.20761 0.24423 0.07753 0.13598 16 1PZ 0.12285 0.03315 0.01286 0.14451 0.02589 17 5 C 1S -0.12910 -0.19825 0.01798 -0.01606 0.06597 18 1PX 0.19857 -0.11192 -0.24101 -0.04552 0.01959 19 1PY -0.03846 -0.01129 0.07362 -0.19881 0.03426 20 1PZ 0.09845 0.05784 0.12352 0.09539 0.03809 21 6 C 1S 0.19148 0.14037 0.01933 -0.04733 0.07682 22 1PX 0.07695 0.07890 -0.07837 -0.16133 -0.02214 23 1PY -0.04561 -0.19510 -0.13357 0.13940 -0.00953 24 1PZ 0.17278 0.15987 0.20390 -0.10808 0.20264 25 7 H 1S -0.05864 0.10155 0.13916 0.13515 -0.00736 26 8 H 1S 0.16447 0.14656 0.01990 0.01590 -0.10323 27 9 H 1S 0.05007 0.01267 0.13963 0.01213 0.24576 28 10 H 1S -0.18856 -0.12211 0.01790 0.16772 0.01743 29 11 H 1S -0.05525 0.06671 0.16412 -0.02057 0.05211 30 12 H 1S 0.15923 0.14381 0.01190 0.22000 -0.05148 31 13 H 1S 0.04054 0.10237 0.16107 -0.04782 0.14529 32 14 H 1S 0.21048 0.21997 0.15499 -0.15723 0.16571 33 15 H 1S -0.16183 -0.10634 0.05166 -0.16725 0.16591 34 16 C 1S -0.13449 0.04713 0.01267 0.02276 0.04881 35 1PX -0.10367 0.05397 -0.04340 0.14496 0.02743 36 1PY 0.05674 0.09381 -0.24310 -0.03610 0.12087 37 1PZ 0.15490 -0.18603 -0.02891 -0.16029 0.08348 38 17 C 1S 0.19148 -0.14036 0.01934 -0.04733 -0.07683 39 1PX -0.07695 0.07889 0.07837 0.16133 -0.02214 40 1PY -0.04562 0.19510 -0.13358 0.13941 0.00955 41 1PZ 0.17278 -0.15985 0.20390 -0.10806 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-0.09079 0.06108 10 1PX 0.22913 -0.15415 -0.17812 -0.23515 -0.05268 11 1PY 0.10737 -0.13119 -0.14167 -0.07252 -0.00359 12 1PZ -0.01855 -0.05049 -0.07741 -0.08036 -0.01058 13 4 C 1S 0.08787 -0.07201 -0.00860 -0.05105 0.09961 14 1PX -0.02794 -0.02659 -0.01719 0.22211 -0.04094 15 1PY -0.20437 0.09315 0.10473 -0.18478 0.21525 16 1PZ -0.01709 -0.12486 -0.10568 0.13743 0.01823 17 5 C 1S -0.19041 0.10632 -0.08252 -0.06443 -0.22006 18 1PX -0.16507 0.09222 0.14573 -0.05525 0.23793 19 1PY 0.05732 -0.03339 0.09989 0.11097 0.14675 20 1PZ 0.02765 0.01991 0.03060 -0.01691 -0.06361 21 6 C 1S 0.16586 -0.10748 0.06877 0.12162 0.16915 22 1PX 0.05012 -0.01187 -0.01980 0.00688 -0.08150 23 1PY 0.11724 -0.08232 0.01650 0.05929 0.11485 24 1PZ -0.08652 -0.07272 -0.07744 -0.03460 0.09867 25 7 H 1S -0.17791 0.20002 0.22871 0.25948 0.00312 26 8 H 1S -0.17697 -0.20627 -0.20553 0.04350 0.01842 27 9 H 1S 0.21683 0.29901 0.29236 0.07362 -0.13564 28 10 H 1S -0.03572 -0.10028 -0.02958 0.16289 0.17268 29 11 H 1S 0.03202 0.11363 0.13223 0.01809 -0.17199 30 12 H 1S -0.00530 0.14420 0.07865 -0.18025 -0.07758 31 13 H 1S 0.08143 -0.06243 -0.11612 0.29280 -0.26328 32 14 H 1S -0.02438 0.11987 0.02043 -0.04784 -0.15835 33 15 H 1S 0.18414 -0.09893 -0.12725 -0.14257 -0.07791 34 16 C 1S -0.09567 0.00150 0.07797 -0.11472 -0.02305 35 1PX 0.03258 0.04947 -0.00462 -0.12084 0.11843 36 1PY -0.08657 0.09625 -0.06666 -0.01391 0.11304 37 1PZ -0.10939 -0.10904 0.11197 0.03538 -0.13734 38 17 C 1S 0.16586 -0.10747 -0.06880 0.12162 -0.16915 39 1PX -0.05013 0.01187 -0.01979 -0.00688 -0.08149 40 1PY 0.11724 -0.08233 -0.01652 0.05929 -0.11485 41 1PZ -0.08652 -0.07275 0.07742 -0.03459 -0.09867 42 18 C 1S -0.19041 0.10632 0.08255 -0.06444 0.22006 43 1PX 0.16508 -0.09224 0.14571 0.05524 0.23793 44 1PY 0.05732 -0.03338 -0.09990 0.11097 -0.14674 45 1PZ 0.02766 0.01991 -0.03060 -0.01691 0.06359 46 19 C 1S 0.08788 -0.07202 0.00858 -0.05105 -0.09961 47 1PX 0.02794 0.02658 -0.01717 -0.22211 -0.04095 48 1PY -0.20438 0.09317 -0.10471 -0.18479 -0.21525 49 1PZ -0.01709 -0.12488 0.10564 0.13743 -0.01822 50 20 C 1S -0.07792 -0.04210 0.05142 -0.09079 -0.06108 51 1PX -0.22914 0.15420 -0.17811 0.23515 -0.05268 52 1PY 0.10737 -0.13121 0.14164 -0.07251 0.00359 53 1PZ -0.01855 -0.05051 0.07741 -0.08036 0.01058 54 21 C 1S 0.04747 -0.08261 0.06802 -0.04485 -0.05527 55 1PX 0.06788 -0.06981 0.05147 0.04314 0.02857 56 1PY 0.05708 0.06382 -0.05897 0.06807 0.03276 57 1PZ 0.25873 0.31028 -0.31343 0.01934 0.10269 58 22 H 1S -0.02438 0.11988 -0.02040 -0.04785 0.15834 59 23 H 1S -0.03573 -0.10029 0.02955 0.16289 -0.17267 60 24 H 1S 0.03202 0.11366 -0.13221 0.01809 0.17198 61 25 H 1S -0.00531 0.14422 -0.07861 -0.18025 0.07756 62 26 H 1S 0.08143 -0.06244 0.11611 0.29279 0.26328 63 27 H 1S -0.17792 0.20008 -0.22868 0.25947 -0.00313 64 28 H 1S 0.18415 -0.09896 0.12724 -0.14257 0.07791 65 29 H 1S -0.17698 -0.20631 0.20548 0.04351 -0.01840 66 30 H 1S 0.21684 0.29908 -0.29230 0.07361 0.13562 56 57 58 59 60 V V V V V Eigenvalues -- 0.23073 0.23719 0.23907 0.24030 0.24150 1 1 C 1S -0.00410 -0.33342 0.05684 0.09059 -0.04995 2 1PX 0.13367 -0.00721 -0.04809 0.05503 -0.00817 3 1PY -0.11740 0.20502 -0.06144 -0.02243 -0.04772 4 1PZ 0.04977 0.02842 -0.00823 -0.01533 0.07490 5 2 C 1S -0.02259 0.09589 0.21279 -0.33039 0.26894 6 1PX -0.03387 -0.00080 0.13739 -0.16542 0.12970 7 1PY 0.07542 -0.05806 -0.00299 0.02315 -0.04655 8 1PZ 0.01252 -0.04272 0.04333 0.02435 -0.03244 9 3 C 1S -0.08468 -0.15408 -0.11311 0.24442 0.01142 10 1PX -0.17845 0.04737 -0.07443 0.05378 -0.04320 11 1PY -0.04936 -0.04051 -0.04014 0.02153 0.08738 12 1PZ -0.08394 0.10884 -0.04633 -0.10118 0.01890 13 4 C 1S 0.03145 0.03032 0.31872 -0.04238 -0.21866 14 1PX 0.26238 -0.02276 0.06680 -0.02801 -0.03201 15 1PY -0.13609 0.04769 0.09433 0.00961 -0.12579 16 1PZ 0.16586 -0.05832 0.11400 0.01994 -0.04785 17 5 C 1S 0.03680 0.03799 -0.05364 -0.03846 -0.01196 18 1PX -0.18267 0.01932 -0.06514 0.05140 0.01854 19 1PY 0.14509 -0.03353 -0.04596 0.01993 0.04075 20 1PZ -0.03531 0.01790 0.01169 -0.01116 0.01354 21 6 C 1S 0.08919 0.05724 -0.04262 -0.01026 -0.11840 22 1PX -0.01867 0.06449 -0.00530 -0.04112 -0.05884 23 1PY 0.08675 -0.11588 0.05511 0.03007 0.09714 24 1PZ -0.06066 0.01716 -0.04683 -0.01728 -0.17589 25 7 H 1S 0.19429 0.09986 0.14289 -0.21444 -0.01493 26 8 H 1S 0.03086 -0.04531 -0.23587 0.29483 -0.22907 27 9 H 1S 0.05255 -0.11571 -0.14410 0.28105 -0.23505 28 10 H 1S 0.12278 0.20935 -0.06208 -0.04594 0.06749 29 11 H 1S -0.14518 0.36655 -0.06075 -0.09520 -0.01235 30 12 H 1S -0.27396 0.02316 -0.31772 0.02730 0.20160 31 13 H 1S 0.23093 -0.07593 -0.21020 0.02043 0.19313 32 14 H 1S 0.01733 -0.11357 0.09121 0.03919 0.26263 33 15 H 1S -0.10566 0.19419 0.01674 -0.20139 -0.02153 34 16 C 1S 0.00410 -0.33344 0.05685 -0.09058 -0.04990 35 1PX 0.13367 0.00720 0.04809 0.05503 0.00818 36 1PY 0.11741 0.20503 -0.06144 0.02242 -0.04775 37 1PZ -0.04977 0.02844 -0.00823 0.01534 0.07489 38 17 C 1S -0.08919 0.05725 -0.04262 0.01024 -0.11844 39 1PX -0.01867 -0.06449 0.00530 -0.04111 0.05885 40 1PY -0.08675 -0.11590 0.05512 -0.03006 0.09717 41 1PZ 0.06066 0.01717 -0.04683 0.01726 -0.17592 42 18 C 1S -0.03680 0.03800 -0.05365 0.03846 -0.01197 43 1PX -0.18266 -0.01932 0.06514 0.05140 -0.01855 44 1PY -0.14510 -0.03353 -0.04595 -0.01993 0.04073 45 1PZ 0.03531 0.01790 0.01169 0.01116 0.01354 46 19 C 1S -0.03145 0.03032 0.31872 0.04235 -0.21865 47 1PX 0.26238 0.02276 -0.06680 -0.02801 0.03202 48 1PY 0.13611 0.04769 0.09432 -0.00963 -0.12579 49 1PZ -0.16586 -0.05832 0.11401 -0.01994 -0.04783 50 20 C 1S 0.08468 -0.15409 -0.11311 -0.24439 0.01150 51 1PX -0.17846 -0.04737 0.07443 0.05379 0.04321 52 1PY 0.04935 -0.04052 -0.04013 -0.02151 0.08740 53 1PZ 0.08394 0.10884 -0.04634 0.10116 0.01885 54 21 C 1S 0.02259 0.09590 0.21280 0.33042 0.26894 55 1PX -0.03387 0.00080 -0.13739 -0.16544 -0.12971 56 1PY -0.07542 -0.05806 -0.00300 -0.02316 -0.04656 57 1PZ -0.01252 -0.04273 0.04333 -0.02435 -0.03242 58 22 H 1S -0.01734 -0.11359 0.09122 -0.03916 0.26271 59 23 H 1S -0.12278 0.20937 -0.06208 0.04594 0.06745 60 24 H 1S 0.14518 0.36657 -0.06075 0.09519 -0.01239 61 25 H 1S 0.27396 0.02316 -0.31772 -0.02727 0.20159 62 26 H 1S -0.23094 -0.07593 -0.21019 -0.02040 0.19313 63 27 H 1S -0.19429 0.09986 0.14289 0.21442 -0.01499 64 28 H 1S 0.10565 0.19419 0.01673 0.20136 -0.02162 65 29 H 1S -0.03087 -0.04532 -0.23588 -0.29486 -0.22909 66 30 H 1S -0.05255 -0.11573 -0.14411 -0.28107 -0.23504 61 62 63 64 65 V V V V V Eigenvalues -- 0.24188 0.24218 0.24335 0.24442 0.25123 1 1 C 1S 0.12726 0.18263 -0.08727 0.20940 -0.02016 2 1PX -0.07944 0.00513 0.11724 0.01635 0.05145 3 1PY -0.08924 -0.10061 -0.02035 -0.12702 -0.05153 4 1PZ -0.01343 -0.02496 0.10445 -0.00795 0.05541 5 2 C 1S 0.18749 0.00323 -0.16686 -0.08523 0.04699 6 1PX 0.15007 -0.00391 -0.15382 -0.05048 0.00345 7 1PY -0.04675 0.09324 0.02350 0.08134 0.00376 8 1PZ 0.06080 -0.06918 -0.05041 -0.04054 -0.05064 9 3 C 1S 0.20021 -0.33219 -0.08113 -0.22816 -0.01822 10 1PX -0.06671 -0.00579 0.07442 0.03351 -0.01816 11 1PY 0.08527 -0.07841 -0.04466 -0.07861 0.04775 12 1PZ -0.14910 0.20609 0.04720 0.12315 0.08577 13 4 C 1S 0.03121 -0.08689 0.10911 0.10313 -0.35673 14 1PX -0.01183 0.00289 -0.02950 -0.03911 -0.02325 15 1PY -0.00527 -0.03662 0.02917 0.05246 -0.13226 16 1PZ 0.07716 -0.10719 -0.01757 -0.06189 -0.10122 17 5 C 1S -0.03954 0.00681 -0.03906 -0.06197 -0.13491 18 1PX 0.01922 0.01762 -0.02380 0.04661 0.19550 19 1PY -0.04460 0.04218 -0.03017 -0.03334 0.19984 20 1PZ 0.01567 -0.00720 0.04656 0.04806 -0.01200 21 6 C 1S -0.15924 0.02741 -0.18165 -0.14612 0.03942 22 1PX -0.04329 -0.01559 -0.07154 -0.07106 -0.09100 23 1PY 0.10072 0.01930 0.09536 0.10160 0.13064 24 1PZ -0.14223 0.07013 -0.27523 -0.13553 -0.08971 25 7 H 1S -0.13034 0.26256 0.02606 0.16442 0.00576 26 8 H 1S -0.23285 0.03824 0.21716 0.10589 -0.00828 27 9 H 1S -0.11971 -0.02829 0.11366 0.05814 -0.05991 28 10 H 1S -0.14050 -0.12445 0.15624 -0.15388 0.07619 29 11 H 1S -0.11668 -0.18089 -0.02311 -0.22589 -0.04646 30 12 H 1S -0.05220 0.11481 -0.04945 -0.01768 0.29220 31 13 H 1S -0.00046 0.04731 -0.09732 -0.13506 0.28366 32 14 H 1S 0.27664 -0.06074 0.37857 0.26212 0.09673 33 15 H 1S -0.25465 0.34049 0.11564 0.24545 0.04763 34 16 C 1S -0.12728 0.18262 -0.08728 -0.20937 0.02016 35 1PX -0.07944 -0.00513 -0.11724 0.01635 0.05145 36 1PY 0.08923 -0.10061 -0.02035 0.12700 0.05153 37 1PZ 0.01346 -0.02497 0.10446 0.00795 -0.05541 38 17 C 1S 0.15921 0.02742 -0.18165 0.14611 -0.03943 39 1PX -0.04328 0.01558 0.07154 -0.07105 -0.09100 40 1PY -0.10070 0.01929 0.09537 -0.10160 -0.13064 41 1PZ 0.14218 0.07015 -0.27523 0.13553 0.08970 42 18 C 1S 0.03954 0.00682 -0.03907 0.06197 0.13491 43 1PX 0.01922 -0.01762 0.02379 0.04661 0.19551 44 1PY 0.04461 0.04218 -0.03018 0.03334 -0.19984 45 1PZ -0.01566 -0.00719 0.04656 -0.04806 0.01199 46 19 C 1S -0.03124 -0.08688 0.10910 -0.10314 0.35674 47 1PX -0.01182 -0.00289 0.02950 -0.03911 -0.02326 48 1PY 0.00525 -0.03661 0.02917 -0.05247 0.13226 49 1PZ -0.07715 -0.10721 -0.01757 0.06188 0.10123 50 20 C 1S -0.20016 -0.33224 -0.08114 0.22815 0.01823 51 1PX -0.06670 0.00578 -0.07442 0.03351 -0.01816 52 1PY -0.08525 -0.07844 -0.04466 0.07862 -0.04775 53 1PZ 0.14907 0.20611 0.04721 -0.12314 -0.08577 54 21 C 1S -0.18742 0.00321 -0.16685 0.08523 -0.04699 55 1PX 0.15003 0.00392 0.15382 -0.05048 0.00345 56 1PY 0.04673 0.09325 0.02350 -0.08134 -0.00377 57 1PZ -0.06079 -0.06918 -0.05041 0.04054 0.05064 58 22 H 1S -0.27657 -0.06077 0.37857 -0.26212 -0.09673 59 23 H 1S 0.14053 -0.12445 0.15625 0.15386 -0.07619 60 24 H 1S 0.11669 -0.18088 -0.02310 0.22586 0.04646 61 25 H 1S 0.05223 0.11481 -0.04945 0.01769 -0.29222 62 26 H 1S 0.00049 0.04730 -0.09732 0.13507 -0.28366 63 27 H 1S 0.13030 0.26259 0.02606 -0.16441 -0.00576 64 28 H 1S 0.25460 0.34054 0.11565 -0.24545 -0.04763 65 29 H 1S 0.23278 0.03827 0.21716 -0.10589 0.00828 66 30 H 1S 0.11965 -0.02827 0.11365 -0.05814 0.05991 66 V Eigenvalues -- 0.25308 1 1 C 1S -0.30023 2 1PX 0.12052 3 1PY 0.06515 4 1PZ 0.15745 5 2 C 1S -0.01289 6 1PX -0.07939 7 1PY -0.04665 8 1PZ -0.02361 9 3 C 1S 0.01227 10 1PX 0.04552 11 1PY 0.00105 12 1PZ -0.01214 13 4 C 1S 0.08955 14 1PX -0.04046 15 1PY 0.02879 16 1PZ -0.00248 17 5 C 1S -0.01252 18 1PX -0.00288 19 1PY -0.07433 20 1PZ 0.07028 21 6 C 1S -0.13511 22 1PX -0.01972 23 1PY 0.01417 24 1PZ -0.25115 25 7 H 1S -0.03361 26 8 H 1S 0.05611 27 9 H 1S -0.00211 28 10 H 1S 0.36923 29 11 H 1S 0.15324 30 12 H 1S -0.03488 31 13 H 1S -0.08798 32 14 H 1S 0.28042 33 15 H 1S 0.00217 34 16 C 1S 0.30022 35 1PX 0.12052 36 1PY -0.06514 37 1PZ -0.15745 38 17 C 1S 0.13510 39 1PX -0.01973 40 1PY -0.01418 41 1PZ 0.25115 42 18 C 1S 0.01252 43 1PX -0.00288 44 1PY 0.07433 45 1PZ -0.07028 46 19 C 1S -0.08955 47 1PX -0.04045 48 1PY -0.02879 49 1PZ 0.00248 50 20 C 1S -0.01227 51 1PX 0.04552 52 1PY -0.00105 53 1PZ 0.01214 54 21 C 1S 0.01289 55 1PX -0.07939 56 1PY 0.04664 57 1PZ 0.02361 58 22 H 1S -0.28042 59 23 H 1S -0.36923 60 24 H 1S -0.15323 61 25 H 1S 0.03488 62 26 H 1S 0.08798 63 27 H 1S 0.03361 64 28 H 1S -0.00217 65 29 H 1S 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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 0.877750 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.868915 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.876387 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856871 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870868 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858201 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 0.864044 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.869043 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867429 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264383 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.136198 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.036611 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 4.266358 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.240446 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.246493 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.869045 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.856870 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870868 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 0.858201 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.864045 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.877750 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.867429 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.868915 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876387 Mulliken charges: 1 1 C -0.264383 2 C -0.246494 3 C -0.240445 4 C -0.266361 5 C -0.036600 6 C -0.136206 7 H 0.122250 8 H 0.131085 9 H 0.123613 10 H 0.143129 11 H 0.129132 12 H 0.141799 13 H 0.135956 14 H 0.130957 15 H 0.132571 16 C -0.264383 17 C -0.136198 18 C -0.036611 19 C -0.266358 20 C -0.240446 21 C -0.246493 22 H 0.130955 23 H 0.143130 24 H 0.129132 25 H 0.141799 26 H 0.135955 27 H 0.122250 28 H 0.132571 29 H 0.131085 30 H 0.123613 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007878 2 C 0.008203 3 C 0.014375 4 C 0.011394 5 C -0.036600 6 C -0.005249 16 C 0.007879 17 C -0.005243 18 C -0.036611 19 C 0.011396 20 C 0.014374 21 C 0.008204 APT charges: 1 1 C -0.264383 2 C -0.246494 3 C -0.240445 4 C -0.266361 5 C -0.036600 6 C -0.136206 7 H 0.122250 8 H 0.131085 9 H 0.123613 10 H 0.143129 11 H 0.129132 12 H 0.141799 13 H 0.135956 14 H 0.130957 15 H 0.132571 16 C -0.264383 17 C -0.136198 18 C -0.036611 19 C -0.266358 20 C -0.240446 21 C -0.246493 22 H 0.130955 23 H 0.143130 24 H 0.129132 25 H 0.141799 26 H 0.135955 27 H 0.122250 28 H 0.132571 29 H 0.131085 30 H 0.123613 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007878 2 C 0.008203 3 C 0.014375 4 C 0.011394 5 C -0.036600 6 C -0.005249 16 C 0.007879 17 C -0.005243 18 C -0.036611 19 C 0.011396 20 C 0.014374 21 C 0.008204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0398 Z= -0.9408 Tot= 0.9417 N-N= 4.154071243831D+02 E-N=-7.471485393402D+02 KE=-4.350632310808D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.088614 -1.158255 2 O -1.059879 -1.127754 3 O -0.973708 -1.031883 4 O -0.959903 -1.028087 5 O -0.934003 -1.002213 6 O -0.880153 -0.942114 7 O -0.806167 -0.860717 8 O -0.767001 -0.821578 9 O -0.736474 -0.801250 10 O -0.725623 -0.785142 11 O -0.700489 -0.762933 12 O -0.627480 -0.676201 13 O -0.602405 -0.634661 14 O -0.558577 -0.602580 15 O -0.552776 -0.597830 16 O -0.544231 -0.595150 17 O -0.525543 -0.572297 18 O -0.521961 -0.568097 19 O -0.512223 -0.564247 20 O -0.500283 -0.507548 21 O -0.482282 -0.531374 22 O -0.469213 -0.506752 23 O -0.466697 -0.470513 24 O -0.463532 -0.498527 25 O -0.450161 -0.494622 26 O -0.430519 -0.488123 27 O -0.425380 -0.479797 28 O -0.423655 -0.490087 29 O -0.412569 -0.483093 30 O -0.404081 -0.455787 31 O -0.395767 -0.444431 32 O -0.312572 -0.395200 33 O -0.279899 -0.374317 34 V 0.015551 -0.325806 35 V 0.046681 -0.307954 36 V 0.154634 -0.217322 37 V 0.154838 -0.214737 38 V 0.156153 -0.217015 39 V 0.158592 -0.217948 40 V 0.163761 -0.215940 41 V 0.166574 -0.230646 42 V 0.175934 -0.226650 43 V 0.177988 -0.217715 44 V 0.181420 -0.227787 45 V 0.185409 -0.246768 46 V 0.199602 -0.241502 47 V 0.201100 -0.259132 48 V 0.211901 -0.276279 49 V 0.213018 -0.258480 50 V 0.216502 -0.248843 51 V 0.218164 -0.241619 52 V 0.222652 -0.252582 53 V 0.223155 -0.246058 54 V 0.224593 -0.256259 55 V 0.225207 -0.249169 56 V 0.230731 -0.239014 57 V 0.237192 -0.275534 58 V 0.239071 -0.275938 59 V 0.240301 -0.276940 60 V 0.241498 -0.267495 61 V 0.241878 -0.265840 62 V 0.242181 -0.268049 63 V 0.243346 -0.258384 64 V 0.244417 -0.269982 65 V 0.251225 -0.241740 66 V 0.253080 -0.258631 Total kinetic energy from orbitals=-4.350632310808D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 121.226 0.001 52.409 0.000 -0.984 47.896 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035752 -0.000013916 -0.000000580 2 6 -0.000019799 -0.000008525 0.000012760 3 6 0.000004693 0.000002945 0.000007133 4 6 -0.000004889 0.000002294 -0.000010299 5 6 -0.100860785 0.033252607 -0.003871659 6 6 -0.053300769 -0.033249788 0.003886511 7 1 -0.000007913 -0.000003563 -0.000000762 8 1 -0.000000054 0.000004018 -0.000002421 9 1 0.000001815 0.000000532 -0.000001600 10 1 -0.000014209 0.000004594 -0.000012876 11 1 -0.000006219 0.000014146 -0.000000143 12 1 0.000007077 -0.000003039 0.000005758 13 1 0.000002734 -0.000003442 0.000000549 14 1 -0.000001281 -0.000000774 -0.000007582 15 1 0.000001447 -0.000000166 -0.000004987 16 6 -0.000035001 -0.000014380 -0.000000575 17 6 0.053300986 -0.033249134 0.003892217 18 6 0.100859178 0.033256077 -0.003877190 19 6 0.000005598 0.000002365 -0.000010369 20 6 -0.000005049 0.000002771 0.000006865 21 6 0.000020373 -0.000008219 0.000012690 22 1 0.000000146 -0.000000561 -0.000007678 23 1 0.000014250 0.000004710 -0.000012895 24 1 0.000006430 0.000014768 0.000000015 25 1 -0.000006831 -0.000003237 0.000005796 26 1 -0.000002675 -0.000003377 0.000000686 27 1 0.000008020 -0.000003652 -0.000000752 28 1 -0.000001560 -0.000000217 -0.000004903 29 1 0.000000086 0.000003805 -0.000002390 30 1 -0.000001551 0.000000358 -0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.100860785 RMS 0.018412097 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.154162401 RMS 0.017298461 Search for a saddle point. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.11536 -0.00158 -0.00018 0.00267 0.00310 Eigenvalues --- 0.00316 0.00428 0.00456 0.01095 0.01649 Eigenvalues --- 0.02278 0.02344 0.02810 0.03051 0.03090 Eigenvalues --- 0.03101 0.03137 0.03196 0.03380 0.03394 Eigenvalues --- 0.03468 0.03537 0.04042 0.04472 0.04534 Eigenvalues --- 0.04641 0.04847 0.05781 0.06001 0.06042 Eigenvalues --- 0.06602 0.06612 0.06680 0.06745 0.06862 Eigenvalues --- 0.07172 0.07177 0.07252 0.07268 0.07702 Eigenvalues --- 0.08028 0.09107 0.09190 0.09540 0.09550 Eigenvalues --- 0.09809 0.12201 0.12351 0.13134 0.13444 Eigenvalues --- 0.14095 0.16342 0.16453 0.24358 0.24472 Eigenvalues --- 0.24563 0.24675 0.25216 0.25386 0.25399 Eigenvalues --- 0.25407 0.25437 0.25453 0.25558 0.25567 Eigenvalues --- 0.26230 0.26271 0.26927 0.26965 0.27477 Eigenvalues --- 0.27531 0.30474 0.30659 0.34374 0.34506 Eigenvalues --- 0.34918 0.35918 0.37404 0.39054 0.42279 Eigenvalues --- 0.42771 0.43663 0.54436 0.56436 Eigenvectors required to have negative eigenvalues: A27 A40 A26 A41 A42 1 -0.48716 -0.48715 0.32995 0.32994 0.15443 A25 D66 D41 R14 R21 1 0.15442 0.11221 -0.11220 0.09767 0.09766 RFO step: Lambda0=1.234052853D-01 Lambda=-7.15955533D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.13376489 RMS(Int)= 0.00536422 Iteration 2 RMS(Cart)= 0.01296470 RMS(Int)= 0.00178025 Iteration 3 RMS(Cart)= 0.00005979 RMS(Int)= 0.00177978 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00177978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92459 0.00799 0.00000 0.00789 0.00758 2.93218 R2 2.83011 -0.00182 0.00000 -0.02966 -0.02903 2.80108 R3 2.09815 0.00002 0.00000 -0.00516 -0.00516 2.09300 R4 2.08654 -0.00002 0.00000 0.00102 0.00102 2.08756 R5 2.91122 0.00704 0.00000 0.00063 0.00026 2.91149 R6 2.09146 0.00000 0.00000 -0.00018 -0.00018 2.09128 R7 2.08807 0.00000 0.00000 -0.00133 -0.00133 2.08674 R8 2.92525 0.00151 0.00000 -0.00407 -0.00465 2.92060 R9 2.08742 -0.00001 0.00000 0.00084 0.00084 2.08826 R10 2.09217 0.00000 0.00000 -0.00021 -0.00021 2.09195 R11 2.79990 -0.00836 0.00000 0.03147 0.03180 2.83170 R12 2.09416 0.00001 0.00000 -0.00226 -0.00226 2.09190 R13 2.08842 0.00000 0.00000 0.00032 0.00032 2.08874 R14 2.72121 0.01065 0.00000 -0.01571 -0.01534 2.70587 R15 2.72121 -0.15416 0.00000 -0.13760 -0.13760 2.58361 R16 2.03966 -0.00001 0.00000 -0.00960 -0.00960 2.03005 R17 2.83011 -0.00182 0.00000 -0.03134 -0.03179 2.79832 R18 2.92460 0.00799 0.00000 0.00996 0.00962 2.93421 R19 2.09815 0.00002 0.00000 -0.00586 -0.00586 2.09229 R20 2.08654 -0.00002 0.00000 0.00080 0.00080 2.08733 R21 2.72121 0.01065 0.00000 -0.01769 -0.01614 2.70507 R22 2.03966 -0.00001 0.00000 -0.00866 -0.00866 2.03099 R23 2.79990 -0.00837 0.00000 0.02820 0.02864 2.82853 R24 2.92525 0.00151 0.00000 -0.00300 -0.00259 2.92267 R25 2.09416 0.00001 0.00000 -0.00198 -0.00198 2.09218 R26 2.08842 0.00000 0.00000 -0.00041 -0.00041 2.08802 R27 2.91122 0.00704 0.00000 0.00294 0.00144 2.91266 R28 2.08742 -0.00001 0.00000 0.00067 0.00067 2.08809 R29 2.09217 0.00000 0.00000 -0.00019 -0.00019 2.09198 R30 2.09146 0.00000 0.00000 0.00008 0.00008 2.09154 R31 2.08807 0.00000 0.00000 -0.00137 -0.00137 2.08670 A1 1.88878 0.00035 0.00000 -0.02038 -0.01914 1.86964 A2 1.91780 -0.00344 0.00000 -0.00876 -0.00923 1.90857 A3 1.92563 0.00321 0.00000 0.00845 0.00833 1.93396 A4 1.92295 0.00163 0.00000 0.01686 0.01639 1.93934 A5 1.95419 -0.00187 0.00000 0.00552 0.00510 1.95928 A6 1.85460 0.00005 0.00000 -0.00121 -0.00110 1.85350 A7 1.96980 -0.00056 0.00000 -0.01251 -0.01298 1.95682 A8 1.90242 0.00177 0.00000 -0.00015 -0.00002 1.90241 A9 1.91015 -0.00142 0.00000 0.00425 0.00442 1.91457 A10 1.90932 0.00169 0.00000 0.00402 0.00415 1.91347 A11 1.91188 -0.00135 0.00000 0.00538 0.00551 1.91739 A12 1.85682 -0.00009 0.00000 -0.00031 -0.00040 1.85642 A13 1.96895 0.00672 0.00000 0.00288 0.00171 1.97066 A14 1.91389 0.00229 0.00000 -0.00309 -0.00287 1.91102 A15 1.90722 -0.00632 0.00000 0.00164 0.00212 1.90934 A16 1.91258 -0.00385 0.00000 -0.00103 -0.00066 1.91192 A17 1.89902 -0.00022 0.00000 -0.00092 -0.00058 1.89844 A18 1.85887 0.00103 0.00000 0.00041 0.00023 1.85910 A19 1.87143 -0.01413 0.00000 0.01549 0.01598 1.88741 A20 1.92376 0.00592 0.00000 0.00074 0.00011 1.92387 A21 1.92667 0.00208 0.00000 -0.00377 -0.00344 1.92323 A22 1.92965 -0.00036 0.00000 0.00107 0.00100 1.93065 A23 1.95619 0.00892 0.00000 -0.01090 -0.01120 1.94498 A24 1.85692 -0.00197 0.00000 -0.00290 -0.00285 1.85408 A25 2.09774 0.02539 0.00000 -0.07047 -0.06950 2.02824 A26 2.31581 0.06651 0.00000 -0.07094 -0.07092 2.24489 A27 1.84307 -0.09139 0.00000 0.13794 0.13697 1.98004 A28 1.97635 -0.01181 0.00000 0.03639 0.03395 2.01031 A29 2.06958 0.00417 0.00000 0.03315 0.03016 2.09974 A30 2.11701 0.00369 0.00000 -0.00247 -0.00690 2.11011 A31 1.88878 0.00035 0.00000 -0.02830 -0.02986 1.85891 A32 1.92295 0.00163 0.00000 0.01852 0.01809 1.94104 A33 1.95419 -0.00187 0.00000 0.00824 0.00942 1.96361 A34 1.91781 -0.00344 0.00000 -0.00493 -0.00298 1.91482 A35 1.92563 0.00321 0.00000 0.00793 0.00707 1.93270 A36 1.85460 0.00005 0.00000 -0.00065 -0.00099 1.85360 A37 1.97635 -0.01181 0.00000 0.02710 0.02629 2.00264 A38 2.06958 0.00417 0.00000 0.02987 0.02656 2.09615 A39 2.11701 0.00369 0.00000 -0.00226 -0.00466 2.11235 A40 1.84307 -0.09139 0.00000 0.14232 0.13454 1.97761 A41 2.31581 0.06651 0.00000 -0.01710 -0.02538 2.29043 A42 2.09774 0.02539 0.00000 -0.08024 -0.08313 2.01461 A43 1.87143 -0.01413 0.00000 0.00822 0.00861 1.88003 A44 1.92965 -0.00036 0.00000 -0.00428 -0.00456 1.92510 A45 1.95619 0.00892 0.00000 -0.00451 -0.00450 1.95168 A46 1.92376 0.00592 0.00000 0.00258 0.00342 1.92718 A47 1.92667 0.00208 0.00000 -0.00103 -0.00206 1.92460 A48 1.85692 -0.00197 0.00000 -0.00108 -0.00104 1.85588 A49 1.96895 0.00672 0.00000 0.00474 0.00417 1.97312 A50 1.91258 -0.00385 0.00000 0.00090 0.00100 1.91358 A51 1.89902 -0.00022 0.00000 -0.00253 -0.00229 1.89674 A52 1.91389 0.00229 0.00000 -0.00455 -0.00427 1.90962 A53 1.90722 -0.00632 0.00000 0.00096 0.00102 1.90824 A54 1.85887 0.00103 0.00000 0.00025 0.00016 1.85903 A55 1.96980 -0.00056 0.00000 -0.00558 -0.00572 1.96408 A56 1.90243 0.00177 0.00000 -0.00303 -0.00290 1.89952 A57 1.91016 -0.00142 0.00000 0.00379 0.00375 1.91391 A58 1.90932 0.00169 0.00000 0.00188 0.00124 1.91056 A59 1.91188 -0.00135 0.00000 0.00363 0.00433 1.91621 A60 1.85682 -0.00009 0.00000 -0.00043 -0.00045 1.85637 D1 -0.93311 -0.00340 0.00000 -0.00352 -0.00355 -0.93666 D2 1.19200 -0.00036 0.00000 -0.00684 -0.00687 1.18513 D3 -3.06702 -0.00027 0.00000 -0.00494 -0.00490 -3.07191 D4 1.16727 -0.00324 0.00000 -0.00066 -0.00057 1.16671 D5 -2.99080 -0.00020 0.00000 -0.00398 -0.00389 -2.99469 D6 -0.96663 -0.00011 0.00000 -0.00207 -0.00192 -0.96855 D7 -3.07664 -0.00334 0.00000 -0.00237 -0.00254 -3.07918 D8 -0.95153 -0.00030 0.00000 -0.00569 -0.00587 -0.95739 D9 1.07264 -0.00020 0.00000 -0.00379 -0.00389 1.06875 D10 0.90258 -0.00863 0.00000 0.06798 0.06862 0.97120 D11 -1.73911 -0.00197 0.00000 -0.05927 -0.06073 -1.79984 D12 -1.19459 -0.00562 0.00000 0.08122 0.08211 -1.11248 D13 2.44691 0.00104 0.00000 -0.04603 -0.04725 2.39966 D14 3.02864 -0.00556 0.00000 0.06825 0.06928 3.09792 D15 0.38695 0.00110 0.00000 -0.05900 -0.06007 0.32688 D16 0.94354 0.00287 0.00000 -0.00780 -0.00775 0.93579 D17 3.08046 0.00422 0.00000 -0.00937 -0.00949 3.07096 D18 -1.17128 0.00314 0.00000 -0.00970 -0.00964 -1.18092 D19 -1.17768 -0.00021 0.00000 -0.00206 -0.00197 -1.17964 D20 0.95924 0.00114 0.00000 -0.00363 -0.00371 0.95553 D21 2.99069 0.00005 0.00000 -0.00396 -0.00386 2.98683 D22 3.07647 -0.00030 0.00000 -0.00704 -0.00703 3.06944 D23 -1.06979 0.00105 0.00000 -0.00861 -0.00878 -1.07857 D24 0.96165 -0.00004 0.00000 -0.00893 -0.00892 0.95273 D25 -0.83607 0.00923 0.00000 -0.01618 -0.01638 -0.85244 D26 1.26534 0.00360 0.00000 -0.00502 -0.00522 1.26013 D27 -2.97151 0.00604 0.00000 -0.01042 -0.01071 -2.98222 D28 -2.97372 0.00445 0.00000 -0.01346 -0.01339 -2.98711 D29 -0.87231 -0.00118 0.00000 -0.00230 -0.00223 -0.87454 D30 1.17402 0.00126 0.00000 -0.00769 -0.00772 1.16630 D31 1.28340 0.00547 0.00000 -0.01286 -0.01297 1.27044 D32 -2.89837 -0.00016 0.00000 -0.00170 -0.00181 -2.90018 D33 -0.85204 0.00228 0.00000 -0.00709 -0.00730 -0.85934 D34 0.87331 -0.00394 0.00000 0.01254 0.01263 0.88594 D35 -1.98410 0.00807 0.00000 0.01016 0.00872 -1.97538 D36 -1.22435 -0.00224 0.00000 0.00151 0.00193 -1.22242 D37 2.20142 0.00977 0.00000 -0.00087 -0.00197 2.19945 D38 2.99027 -0.00529 0.00000 0.01151 0.01202 3.00229 D39 0.13285 0.00671 0.00000 0.00912 0.00812 0.14097 D40 -0.95347 0.00103 0.00000 -0.05292 -0.05277 -1.00625 D41 1.67302 -0.00586 0.00000 0.09003 0.08939 1.76241 D42 1.97247 0.01105 0.00000 -0.07390 -0.07493 1.89754 D43 -1.68421 0.00417 0.00000 0.06905 0.06723 -1.61699 D44 2.88720 -0.00021 0.00000 0.03471 0.03996 2.92716 D45 -0.00001 0.00000 0.00000 -0.17080 -0.17709 -0.17710 D46 -0.00005 0.00000 0.00000 0.05326 0.05955 0.05950 D47 -2.88726 0.00021 0.00000 -0.15226 -0.15750 -3.04477 D48 -0.90258 0.00863 0.00000 -0.09266 -0.09566 -0.99824 D49 1.73910 0.00197 0.00000 0.01099 0.00977 1.74888 D50 1.19459 0.00562 0.00000 -0.10511 -0.10721 1.08738 D51 -2.44691 -0.00104 0.00000 -0.00145 -0.00178 -2.44869 D52 -3.02864 0.00556 0.00000 -0.08864 -0.09019 -3.11883 D53 -0.38696 -0.00110 0.00000 0.01502 0.01524 -0.37172 D54 0.93311 0.00340 0.00000 -0.00369 -0.00473 0.92838 D55 -1.19199 0.00036 0.00000 -0.00022 -0.00049 -1.19248 D56 3.06702 0.00027 0.00000 -0.00011 -0.00040 3.06662 D57 -1.16727 0.00324 0.00000 -0.00601 -0.00692 -1.17419 D58 2.99081 0.00020 0.00000 -0.00254 -0.00268 2.98813 D59 0.96663 0.00011 0.00000 -0.00243 -0.00259 0.96404 D60 3.07664 0.00334 0.00000 -0.00696 -0.00810 3.06854 D61 0.95153 0.00030 0.00000 -0.00349 -0.00386 0.94767 D62 -1.07264 0.00020 0.00000 -0.00339 -0.00377 -1.07641 D63 -1.97244 -0.01105 0.00000 -0.07360 -0.07791 -2.05034 D64 0.95348 -0.00103 0.00000 0.10634 0.10669 1.06017 D65 1.68426 -0.00417 0.00000 -0.19102 -0.19452 1.48973 D66 -1.67302 0.00586 0.00000 -0.01108 -0.00993 -1.68294 D67 1.98406 -0.00806 0.00000 0.20813 0.20157 2.18563 D68 -2.20147 -0.00976 0.00000 0.21383 0.20838 -1.99309 D69 -0.13290 -0.00671 0.00000 0.20670 0.20119 0.06829 D70 -0.87331 0.00394 0.00000 -0.04802 -0.04469 -0.91801 D71 1.22435 0.00224 0.00000 -0.04232 -0.03789 1.18646 D72 -2.99027 0.00529 0.00000 -0.04945 -0.04508 -3.03535 D73 0.83607 -0.00924 0.00000 0.01409 0.01422 0.85030 D74 2.97372 -0.00445 0.00000 0.01216 0.01234 2.98606 D75 -1.28340 -0.00547 0.00000 0.01154 0.01180 -1.27160 D76 -1.26534 -0.00360 0.00000 0.01278 0.01248 -1.25286 D77 0.87231 0.00118 0.00000 0.01086 0.01059 0.88290 D78 2.89837 0.00016 0.00000 0.01023 0.01005 2.90842 D79 2.97151 -0.00604 0.00000 0.01317 0.01293 2.98445 D80 -1.17402 -0.00126 0.00000 0.01124 0.01104 -1.16298 D81 0.85204 -0.00228 0.00000 0.01062 0.01050 0.86255 D82 -0.94354 -0.00287 0.00000 0.02677 0.02692 -0.91662 D83 1.17767 0.00021 0.00000 0.02048 0.02028 1.19795 D84 -3.07648 0.00030 0.00000 0.02310 0.02292 -3.05356 D85 -3.08046 -0.00422 0.00000 0.02564 0.02587 -3.05459 D86 -0.95925 -0.00114 0.00000 0.01936 0.01922 -0.94002 D87 1.06979 -0.00105 0.00000 0.02197 0.02186 1.09165 D88 1.17128 -0.00314 0.00000 0.02737 0.02751 1.19879 D89 -2.99069 -0.00005 0.00000 0.02109 0.02087 -2.96983 D90 -0.96166 0.00004 0.00000 0.02370 0.02350 -0.93815 Item Value Threshold Converged? Maximum Force 0.154162 0.000450 NO RMS Force 0.017298 0.000300 NO Maximum Displacement 0.515366 0.001800 NO RMS Displacement 0.132101 0.001200 NO Predicted change in Energy= 2.360051D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.991020 -1.493781 -0.217606 2 6 0 3.076738 -0.459703 -0.616965 3 6 0 2.484817 0.944510 -0.844009 4 6 0 1.652699 1.448087 0.357079 5 6 0 0.698848 0.361970 0.751959 6 6 0 1.266903 -0.937414 0.949966 7 1 0 3.301068 1.659245 -1.053882 8 1 0 3.843037 -0.415768 0.180250 9 1 0 3.596671 -0.799712 -1.529893 10 1 0 1.305531 -1.654954 -1.072492 11 1 0 2.446408 -2.476062 0.001671 12 1 0 2.318834 1.708107 1.202107 13 1 0 1.117966 2.377263 0.087984 14 1 0 1.467036 -1.307219 1.938509 15 1 0 1.839682 0.930512 -1.743498 16 6 0 -1.976667 -1.486454 -0.291092 17 6 0 -1.236441 -0.944722 0.871396 18 6 0 -0.665651 0.351981 0.666856 19 6 0 -1.642934 1.443110 0.359042 20 6 0 -2.516714 0.971641 -0.826800 21 6 0 -3.080715 -0.449659 -0.633251 22 1 0 -1.446518 -1.307736 1.860935 23 1 0 -1.308616 -1.622247 -1.163530 24 1 0 -2.420433 -2.476860 -0.085570 25 1 0 -2.274016 1.654387 1.243830 26 1 0 -1.134269 2.390972 0.106674 27 1 0 -3.350872 1.680298 -0.978285 28 1 0 -1.906910 1.001362 -1.750254 29 1 0 -3.828656 -0.441775 0.182538 30 1 0 -3.617843 -0.766077 -1.544681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551640 0.000000 3 C 2.565440 1.540693 0.000000 4 C 3.016507 2.572219 1.545517 0.000000 5 C 2.460401 2.864168 2.464985 1.498470 0.000000 6 C 1.482266 2.441103 2.871115 2.488166 1.431883 7 H 3.515275 2.175124 1.105060 2.180027 3.422796 8 H 2.179534 1.106659 2.178124 2.881459 3.289020 9 H 2.186766 1.104253 2.179212 3.520269 3.867005 10 H 1.107566 2.184789 2.863588 3.434103 2.786515 11 H 1.104689 2.201302 3.523772 4.019358 3.416332 12 H 3.517831 2.929649 2.190256 1.106986 2.153851 13 H 3.980024 3.518823 2.188533 1.105314 2.162852 14 H 2.226701 3.136857 3.721367 3.182312 2.187283 15 H 2.868527 2.175335 1.107013 2.171468 2.802151 16 C 3.968374 5.166944 5.110787 4.712108 3.415114 17 C 3.450202 4.588461 4.512159 3.786448 2.338173 18 C 3.353656 4.038873 3.543904 2.583052 1.367187 19 C 4.707810 5.181563 4.328310 3.295638 2.609060 20 C 5.173885 5.777498 5.001635 4.360342 3.633733 21 C 5.194752 6.157482 5.741365 5.194940 4.106415 22 H 4.021394 5.226757 5.276811 4.411496 2.936042 23 H 3.434949 4.569636 4.591348 4.528642 3.411176 24 H 4.521592 5.879642 6.028473 5.673761 4.300038 25 H 5.498844 6.046693 5.244949 4.030878 3.278750 26 H 4.996388 5.136397 4.011712 2.952782 2.809548 27 H 6.260129 6.784123 5.883424 5.183902 4.596952 28 H 4.875306 5.315619 4.484616 4.160678 3.668770 29 H 5.927517 6.951546 6.544886 5.800629 4.633416 30 H 5.809477 6.765496 6.376481 6.024768 5.018054 6 7 8 9 10 6 C 0.000000 7 H 3.859517 0.000000 8 H 2.738803 2.474367 0.000000 9 H 3.405361 2.521991 1.769943 0.000000 10 H 2.146320 3.868647 3.089317 2.487966 0.000000 11 H 2.158225 4.352632 2.495450 2.545377 1.769080 12 H 2.858132 2.461027 2.806819 3.922480 4.184586 13 H 3.428159 2.566192 3.903274 4.342197 4.200078 14 H 1.074257 4.595431 3.087320 4.101551 3.035314 15 H 3.327457 1.772646 3.086537 2.475139 2.724004 16 C 3.516022 6.191264 5.936117 5.750507 3.378136 17 C 2.504587 5.574614 5.153501 5.398721 3.277919 18 C 2.340396 4.517160 4.599401 4.931479 3.307367 19 C 3.805685 5.146477 5.795108 6.004314 4.510071 20 C 4.595339 5.862674 6.586766 6.403554 4.644235 21 C 4.652554 6.734356 6.971461 6.746405 4.569991 22 H 2.886114 6.311791 5.621361 6.098324 4.037242 23 H 3.401346 5.659452 5.459017 4.987247 2.615937 24 H 4.127793 7.126049 6.599228 6.411274 3.941111 25 H 4.397942 6.030013 6.544851 6.941261 5.397244 26 H 4.189858 4.642685 5.714610 5.936379 4.869555 27 H 5.647513 6.652402 7.582085 7.397504 5.728426 28 H 4.595991 5.295355 6.228723 5.794983 4.223169 29 H 5.176806 7.534984 7.671737 7.628632 5.422802 30 H 5.487564 7.348088 7.665692 7.214607 5.025204 11 12 13 14 15 11 H 0.000000 12 H 4.354836 0.000000 13 H 5.032591 1.769498 0.000000 14 H 2.465097 3.218702 4.137838 0.000000 15 H 3.875368 3.083964 2.443009 4.324753 0.000000 16 C 4.541875 5.557535 4.964751 4.106377 4.745073 17 C 4.082254 4.448242 4.146390 2.928979 4.451596 18 C 4.257371 3.321554 2.760099 2.986369 3.524372 19 C 5.675416 4.059137 2.927231 4.441953 4.100250 20 C 6.099639 5.295410 4.002936 5.358209 4.451989 21 C 5.921024 6.097510 5.112786 5.294468 5.229514 22 H 4.469532 4.869008 4.826919 2.914586 5.366638 23 H 4.023295 5.463139 4.842589 4.174462 4.094474 24 H 4.867623 6.452342 6.009401 4.536229 5.701534 25 H 6.394214 4.593353 3.655689 4.821738 5.135234 26 H 6.043202 3.686488 2.252353 4.878424 3.794794 27 H 7.200285 6.074574 4.646848 6.375357 5.299960 28 H 5.840642 5.203157 3.797644 5.506363 3.747268 29 H 6.599051 6.591900 5.694294 5.645952 6.141892 30 H 6.487711 6.993609 5.913887 6.187200 5.718611 16 17 18 19 20 16 C 0.000000 17 C 1.480806 0.000000 18 C 2.452808 1.431460 0.000000 19 C 3.019337 2.475780 1.496795 0.000000 20 C 2.573104 2.862764 2.457930 1.546608 0.000000 21 C 1.552719 2.431131 2.857523 2.575740 1.541315 22 H 2.223560 1.074755 2.188661 3.140290 3.683042 23 H 1.107194 2.145966 2.767903 3.438954 2.881170 24 H 1.104569 2.159877 3.412879 4.020989 3.528576 25 H 3.508459 2.823232 2.148488 1.107136 2.193753 26 H 3.987766 3.423754 2.165846 1.104931 2.190212 27 H 3.519800 3.844850 3.417795 2.182144 1.104972 28 H 2.885004 3.333140 2.793715 2.171165 1.107028 29 H 2.178427 2.728930 3.296849 2.891596 2.176626 30 H 2.187210 3.397119 3.854398 3.522064 2.178876 21 22 23 24 25 21 C 0.000000 22 H 3.102879 0.000000 23 H 2.190089 3.043898 0.000000 24 H 2.201243 2.470676 1.768756 0.000000 25 H 2.932782 3.136837 4.178960 4.342343 0.000000 26 H 3.522119 4.105529 4.213043 5.038548 1.770509 27 H 2.174569 4.540493 3.887406 4.352542 2.469430 28 H 2.175080 4.310984 2.754183 3.890104 3.086381 29 H 1.106793 3.039981 3.091280 2.489286 2.817293 30 H 1.104233 4.075079 2.492154 2.547464 3.929416 26 27 28 29 30 26 H 0.000000 27 H 2.568175 0.000000 28 H 2.444621 1.772545 0.000000 29 H 3.910234 2.465559 3.084062 0.000000 30 H 4.343048 2.525238 2.468480 1.770000 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 1.992753 -1.455617 -0.303001 2 6 0 3.070879 -0.396075 -0.653151 3 6 0 2.471202 1.015694 -0.798172 4 6 0 1.646380 1.448622 0.435062 5 6 0 0.700303 0.337986 0.776878 6 6 0 1.275439 -0.967630 0.898848 7 1 0 3.282721 1.744704 -0.974634 8 1 0 3.843208 -0.392398 0.139432 9 1 0 3.585088 -0.682979 -1.587308 10 1 0 1.301279 -1.572806 -1.160225 11 1 0 2.454038 -2.446310 -0.141509 12 1 0 2.318001 1.664959 1.288022 13 1 0 1.105588 2.388654 0.221511 14 1 0 1.484892 -1.390232 1.864024 15 1 0 1.819101 1.048094 -1.692147 16 6 0 -1.975384 -1.462900 -0.345851 17 6 0 -1.228390 -0.982369 0.839003 18 6 0 -0.664766 0.326278 0.701715 19 6 0 -1.649086 1.428065 0.461767 20 6 0 -2.530111 1.018345 -0.741528 21 6 0 -3.086499 -0.414073 -0.622115 22 1 0 -1.429151 -1.400172 1.808659 23 1 0 -1.313618 -1.547427 -1.229479 24 1 0 -2.413290 -2.465174 -0.191712 25 1 0 -2.274109 1.587457 1.361595 26 1 0 -1.146468 2.390737 0.258023 27 1 0 -3.368451 1.730328 -0.847497 28 1 0 -1.927697 1.101610 -1.666556 29 1 0 -3.828050 -0.454524 0.198529 30 1 0 -3.629398 -0.682469 -1.545455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7374382 0.6377145 0.5573948 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 412.9736198649 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999519 -0.030822 -0.002823 -0.002033 Ang= -3.55 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) = 0.110016818896 A.U. after 21 cycles NFock= 20 Conv=0.30D-08 -V/T= 1.0025 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 0.003412408 -0.000171464 -0.001681969 2 6 -0.000329466 0.000069674 -0.000061512 3 6 0.000487806 -0.000477356 0.000054998 4 6 0.000960127 0.001144047 0.002384158 5 6 -0.040476181 0.036670194 -0.015257462 6 6 -0.035588198 -0.035032423 0.006903238 7 1 -0.000159155 0.000098812 -0.000071952 8 1 -0.000096909 0.000128640 -0.000123033 9 1 -0.000310143 -0.000060771 -0.000085620 10 1 -0.001326626 -0.000272444 -0.000639903 11 1 0.000497788 0.000305522 -0.000228334 12 1 -0.000006164 -0.000414560 0.000242172 13 1 0.000197249 0.000211180 -0.000038886 14 1 0.000997961 -0.000904372 0.001208403 15 1 0.000101025 -0.000227335 -0.000132677 16 6 -0.004850883 0.000372765 -0.002044757 17 6 0.035733936 -0.035014446 0.008952191 18 6 0.039678916 0.035395237 0.006176620 19 6 0.000262899 -0.000207780 -0.005191899 20 6 -0.000385937 0.000030261 0.000131864 21 6 -0.000099773 -0.000214926 -0.000347008 22 1 0.000179850 -0.001293482 0.001107420 23 1 0.001112176 -0.000081698 -0.000690318 24 1 -0.000418473 0.000283587 -0.000160178 25 1 0.000218929 -0.000468468 0.000159237 26 1 -0.000141187 0.000149029 -0.000081172 27 1 0.000140260 0.000106128 -0.000079133 28 1 -0.000099858 -0.000173822 -0.000123149 29 1 0.000002232 0.000048904 -0.000141358 30 1 0.000305393 0.000001367 -0.000139982 ------------------------------------------------------------------- Cartesian Forces: Max 0.040476181 RMS 0.011203165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071958461 RMS 0.010830879 Search for a saddle point. Step number 2 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.12717 -0.00155 -0.00013 0.00290 0.00310 Eigenvalues --- 0.00321 0.00437 0.00471 0.01099 0.01648 Eigenvalues --- 0.02275 0.02411 0.02827 0.03050 0.03090 Eigenvalues --- 0.03101 0.03140 0.03195 0.03380 0.03396 Eigenvalues --- 0.03473 0.03536 0.04124 0.04472 0.04536 Eigenvalues --- 0.04640 0.04921 0.05770 0.05997 0.06049 Eigenvalues --- 0.06610 0.06613 0.06704 0.06745 0.06978 Eigenvalues --- 0.07171 0.07175 0.07251 0.07268 0.07686 Eigenvalues --- 0.08014 0.09042 0.09148 0.09539 0.09548 Eigenvalues --- 0.09776 0.12154 0.12322 0.13018 0.13431 Eigenvalues --- 0.14076 0.16329 0.16440 0.24355 0.24470 Eigenvalues --- 0.24562 0.24672 0.25219 0.25386 0.25399 Eigenvalues --- 0.25407 0.25437 0.25453 0.25558 0.25567 Eigenvalues --- 0.26233 0.26269 0.26926 0.26964 0.27482 Eigenvalues --- 0.27530 0.30478 0.30656 0.34407 0.34502 Eigenvalues --- 0.35045 0.35909 0.37655 0.39046 0.42625 Eigenvalues --- 0.42770 0.43645 0.54398 0.57246 Eigenvectors required to have negative eigenvalues: A40 A27 A41 A26 A42 1 -0.48995 -0.48105 0.33466 0.32645 0.15338 A25 D65 D48 D41 D50 1 0.15130 0.13723 0.11054 -0.10855 0.10558 RFO step: Lambda0=7.579785494D-02 Lambda=-3.10533573D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.788 Iteration 1 RMS(Cart)= 0.13926990 RMS(Int)= 0.02183571 Iteration 2 RMS(Cart)= 0.05401388 RMS(Int)= 0.00399643 Iteration 3 RMS(Cart)= 0.00305625 RMS(Int)= 0.00385247 Iteration 4 RMS(Cart)= 0.00001614 RMS(Int)= 0.00385247 Iteration 5 RMS(Cart)= 0.00000062 RMS(Int)= 0.00385247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93218 0.00524 0.00000 0.01041 0.01009 2.94226 R2 2.80108 0.00146 0.00000 -0.02606 -0.02542 2.77566 R3 2.09300 0.00135 0.00000 0.00157 0.00157 2.09456 R4 2.08756 -0.00011 0.00000 -0.00098 -0.00098 2.08658 R5 2.91149 0.00488 0.00000 -0.00046 -0.00035 2.91113 R6 2.09128 -0.00015 0.00000 -0.00064 -0.00064 2.09064 R7 2.08674 -0.00006 0.00000 -0.00169 -0.00169 2.08504 R8 2.92060 0.00179 0.00000 -0.00008 -0.00063 2.91998 R9 2.08826 -0.00004 0.00000 0.00074 0.00074 2.08900 R10 2.09195 0.00005 0.00000 0.00035 0.00035 2.09230 R11 2.83170 -0.00522 0.00000 0.03091 0.03124 2.86294 R12 2.09190 0.00008 0.00000 -0.00287 -0.00287 2.08903 R13 2.08874 0.00009 0.00000 0.00092 0.00092 2.08966 R14 2.70587 0.01553 0.00000 0.00829 0.00811 2.71398 R15 2.58361 -0.07196 0.00000 -0.05295 -0.05295 2.53066 R16 2.03005 0.00161 0.00000 -0.00690 -0.00690 2.02316 R17 2.79832 0.00356 0.00000 -0.02405 -0.02536 2.77296 R18 2.93421 0.00466 0.00000 0.00595 0.00528 2.93949 R19 2.09229 0.00123 0.00000 0.00225 0.00225 2.09455 R20 2.08733 -0.00012 0.00000 -0.00098 -0.00098 2.08635 R21 2.70507 0.01506 0.00000 -0.00068 0.00341 2.70847 R22 2.03099 0.00142 0.00000 -0.00642 -0.00642 2.02457 R23 2.82853 -0.00445 0.00000 0.03310 0.03392 2.86245 R24 2.92267 0.00090 0.00000 -0.00693 -0.00581 2.91685 R25 2.09218 -0.00009 0.00000 -0.00103 -0.00103 2.09116 R26 2.08802 0.00008 0.00000 0.00134 0.00134 2.08936 R27 2.91266 0.00574 0.00000 -0.00119 -0.00499 2.90767 R28 2.08809 -0.00003 0.00000 0.00106 0.00106 2.08915 R29 2.09198 0.00004 0.00000 0.00031 0.00031 2.09229 R30 2.09154 -0.00011 0.00000 -0.00115 -0.00115 2.09039 R31 2.08670 -0.00003 0.00000 -0.00105 -0.00105 2.08565 A1 1.86964 -0.00001 0.00000 -0.02974 -0.02924 1.84040 A2 1.90857 -0.00202 0.00000 -0.00771 -0.00814 1.90043 A3 1.93396 0.00199 0.00000 0.00835 0.00864 1.94261 A4 1.93934 0.00090 0.00000 0.01437 0.01380 1.95314 A5 1.95928 -0.00097 0.00000 0.01249 0.01242 1.97170 A6 1.85350 0.00009 0.00000 0.00264 0.00260 1.85610 A7 1.95682 0.00082 0.00000 -0.00957 -0.01000 1.94682 A8 1.90241 0.00085 0.00000 -0.00183 -0.00183 1.90058 A9 1.91457 -0.00136 0.00000 0.00164 0.00191 1.91649 A10 1.91347 0.00094 0.00000 0.00260 0.00255 1.91602 A11 1.91739 -0.00148 0.00000 0.00561 0.00587 1.92326 A12 1.85642 0.00021 0.00000 0.00213 0.00205 1.85847 A13 1.97066 0.00624 0.00000 0.00736 0.00503 1.97570 A14 1.91102 0.00115 0.00000 -0.00246 -0.00221 1.90880 A15 1.90934 -0.00495 0.00000 -0.00038 0.00076 1.91010 A16 1.91192 -0.00306 0.00000 -0.00314 -0.00230 1.90962 A17 1.89844 -0.00061 0.00000 -0.00202 -0.00147 1.89696 A18 1.85910 0.00092 0.00000 0.00026 -0.00010 1.85900 A19 1.88741 -0.01014 0.00000 0.00635 0.00614 1.89355 A20 1.92387 0.00461 0.00000 0.00545 0.00440 1.92827 A21 1.92323 0.00112 0.00000 -0.00621 -0.00508 1.91814 A22 1.93065 -0.00030 0.00000 0.00335 0.00387 1.93452 A23 1.94498 0.00643 0.00000 -0.00686 -0.00730 1.93768 A24 1.85408 -0.00134 0.00000 -0.00222 -0.00223 1.85185 A25 2.02824 0.01663 0.00000 -0.09038 -0.09010 1.93814 A26 2.24489 0.04936 0.00000 -0.06251 -0.06167 2.18322 A27 1.98004 -0.06560 0.00000 0.14655 0.14521 2.12525 A28 2.01031 -0.00961 0.00000 0.01665 0.01088 2.02118 A29 2.09974 0.00312 0.00000 0.03832 0.03547 2.13521 A30 2.11011 0.00431 0.00000 0.00061 -0.00326 2.10685 A31 1.85891 0.00252 0.00000 -0.01783 -0.02113 1.83779 A32 1.94104 0.00066 0.00000 0.00450 0.00415 1.94519 A33 1.96361 -0.00223 0.00000 0.01151 0.01366 1.97727 A34 1.91482 -0.00413 0.00000 -0.01007 -0.00617 1.90865 A35 1.93270 0.00256 0.00000 0.00992 0.00798 1.94068 A36 1.85360 0.00049 0.00000 0.00192 0.00141 1.85502 A37 2.00264 -0.01056 0.00000 0.02822 0.03088 2.03352 A38 2.09615 0.00446 0.00000 0.03326 0.02476 2.12090 A39 2.11235 0.00382 0.00000 -0.00167 -0.00850 2.10385 A40 1.97761 -0.06517 0.00000 0.14993 0.12291 2.10052 A41 2.29043 0.04846 0.00000 -0.04563 -0.06035 2.23008 A42 2.01461 0.01665 0.00000 -0.09445 -0.09955 1.91506 A43 1.88003 -0.00788 0.00000 0.03107 0.03253 1.91256 A44 1.92510 -0.00040 0.00000 -0.02164 -0.02342 1.90168 A45 1.95168 0.00506 0.00000 -0.00707 -0.00647 1.94521 A46 1.92718 0.00245 0.00000 0.00682 0.01002 1.93721 A47 1.92460 0.00204 0.00000 -0.00838 -0.01219 1.91241 A48 1.85588 -0.00101 0.00000 -0.00161 -0.00151 1.85437 A49 1.97312 0.00495 0.00000 0.00629 0.00794 1.98106 A50 1.91358 -0.00246 0.00000 -0.00007 -0.00088 1.91270 A51 1.89674 -0.00045 0.00000 -0.00060 -0.00078 1.89596 A52 1.90962 0.00092 0.00000 -0.00218 -0.00172 1.90790 A53 1.90824 -0.00393 0.00000 -0.00289 -0.00436 1.90388 A54 1.85903 0.00071 0.00000 -0.00097 -0.00073 1.85830 A55 1.96408 0.00000 0.00000 -0.01339 -0.01439 1.94969 A56 1.89952 0.00088 0.00000 0.00126 0.00189 1.90141 A57 1.91391 -0.00087 0.00000 0.00251 0.00250 1.91640 A58 1.91056 0.00160 0.00000 0.00581 0.00513 1.91569 A59 1.91621 -0.00164 0.00000 0.00372 0.00496 1.92117 A60 1.85637 0.00006 0.00000 0.00089 0.00071 1.85708 D1 -0.93666 -0.00253 0.00000 -0.00293 -0.00250 -0.93916 D2 1.18513 -0.00022 0.00000 -0.00717 -0.00701 1.17812 D3 -3.07191 -0.00024 0.00000 -0.00473 -0.00452 -3.07643 D4 1.16671 -0.00260 0.00000 -0.00755 -0.00726 1.15945 D5 -2.99469 -0.00029 0.00000 -0.01179 -0.01177 -3.00646 D6 -0.96855 -0.00031 0.00000 -0.00935 -0.00928 -0.97783 D7 -3.07918 -0.00254 0.00000 -0.00408 -0.00398 -3.08316 D8 -0.95739 -0.00023 0.00000 -0.00832 -0.00849 -0.96589 D9 1.06875 -0.00025 0.00000 -0.00589 -0.00600 1.06275 D10 0.97120 -0.00650 0.00000 0.10987 0.11027 1.08147 D11 -1.79984 -0.00119 0.00000 -0.04642 -0.04816 -1.84801 D12 -1.11248 -0.00455 0.00000 0.12937 0.13036 -0.98212 D13 2.39966 0.00076 0.00000 -0.02693 -0.02808 2.37158 D14 3.09792 -0.00463 0.00000 0.10794 0.10884 -3.07643 D15 0.32688 0.00068 0.00000 -0.04835 -0.04960 0.27728 D16 0.93579 0.00184 0.00000 -0.02262 -0.02278 0.91301 D17 3.07096 0.00303 0.00000 -0.02339 -0.02388 3.04708 D18 -1.18092 0.00196 0.00000 -0.02469 -0.02483 -1.20575 D19 -1.17964 -0.00043 0.00000 -0.01575 -0.01563 -1.19527 D20 0.95553 0.00076 0.00000 -0.01652 -0.01673 0.93880 D21 2.98683 -0.00031 0.00000 -0.01782 -0.01767 2.96916 D22 3.06944 -0.00038 0.00000 -0.02309 -0.02305 3.04639 D23 -1.07857 0.00081 0.00000 -0.02386 -0.02415 -1.10272 D24 0.95273 -0.00026 0.00000 -0.02516 -0.02509 0.92763 D25 -0.85244 0.00635 0.00000 -0.02250 -0.02320 -0.87564 D26 1.26013 0.00241 0.00000 -0.01112 -0.01183 1.24830 D27 -2.98222 0.00421 0.00000 -0.01429 -0.01498 -2.99720 D28 -2.98711 0.00280 0.00000 -0.02212 -0.02215 -3.00925 D29 -0.87454 -0.00114 0.00000 -0.01074 -0.01078 -0.88532 D30 1.16630 0.00067 0.00000 -0.01391 -0.01393 1.15237 D31 1.27044 0.00374 0.00000 -0.01956 -0.01994 1.25049 D32 -2.90018 -0.00020 0.00000 -0.00818 -0.00857 -2.90875 D33 -0.85934 0.00160 0.00000 -0.01135 -0.01172 -0.87107 D34 0.88594 -0.00261 0.00000 0.05438 0.05396 0.93990 D35 -1.97538 0.00648 0.00000 0.06132 0.05834 -1.91704 D36 -1.22242 -0.00167 0.00000 0.04163 0.04221 -1.18021 D37 2.19945 0.00742 0.00000 0.04858 0.04659 2.24604 D38 3.00229 -0.00389 0.00000 0.04659 0.04714 3.04943 D39 0.14097 0.00520 0.00000 0.05353 0.05151 0.19249 D40 -1.00625 0.00039 0.00000 -0.12118 -0.12022 -1.12647 D41 1.76241 -0.00525 0.00000 0.04484 0.04432 1.80672 D42 1.89754 0.00919 0.00000 -0.15454 -0.15610 1.74144 D43 -1.61699 0.00355 0.00000 0.01148 0.00844 -1.60855 D44 2.92716 -0.00032 0.00000 0.09101 0.09769 3.02485 D45 -0.17710 0.00202 0.00000 -0.25273 -0.26171 -0.43882 D46 0.05950 -0.00174 0.00000 0.12815 0.13713 0.19663 D47 -3.04477 0.00060 0.00000 -0.21559 -0.22227 3.01615 D48 -0.99824 0.00849 0.00000 -0.09583 -0.10193 -1.10017 D49 1.74888 0.00326 0.00000 0.05944 0.05574 1.80462 D50 1.08738 0.00541 0.00000 -0.11643 -0.11987 0.96751 D51 -2.44869 0.00017 0.00000 0.03883 0.03780 -2.41089 D52 -3.11883 0.00498 0.00000 -0.10313 -0.10575 3.05860 D53 -0.37172 -0.00025 0.00000 0.05213 0.05192 -0.31980 D54 0.92838 0.00294 0.00000 -0.00425 -0.00536 0.92302 D55 -1.19248 0.00030 0.00000 -0.00371 -0.00377 -1.19625 D56 3.06662 0.00021 0.00000 -0.00688 -0.00708 3.05954 D57 -1.17419 0.00295 0.00000 0.00646 0.00518 -1.16901 D58 2.98813 0.00031 0.00000 0.00700 0.00678 2.99490 D59 0.96404 0.00022 0.00000 0.00383 0.00346 0.96751 D60 3.06854 0.00334 0.00000 0.00433 0.00248 3.07102 D61 0.94767 0.00070 0.00000 0.00486 0.00408 0.95175 D62 -1.07641 0.00061 0.00000 0.00169 0.00076 -1.07565 D63 -2.05034 -0.00316 0.00000 -0.21183 -0.22346 -2.27381 D64 1.06017 -0.00403 0.00000 0.07450 0.07665 1.13682 D65 1.48973 0.00202 0.00000 -0.37740 -0.38760 1.10213 D66 -1.68294 0.00114 0.00000 -0.09106 -0.08749 -1.77043 D67 2.18563 -0.00128 0.00000 0.33804 0.32171 2.50734 D68 -1.99309 -0.00340 0.00000 0.35280 0.33989 -1.65320 D69 0.06829 -0.00171 0.00000 0.33221 0.31926 0.38755 D70 -0.91801 0.00247 0.00000 -0.01568 -0.01066 -0.92867 D71 1.18646 0.00035 0.00000 -0.00092 0.00752 1.19398 D72 -3.03535 0.00204 0.00000 -0.02151 -0.01311 -3.04845 D73 0.85030 -0.00554 0.00000 0.00643 0.00557 0.85587 D74 2.98606 -0.00273 0.00000 0.00793 0.00823 2.99429 D75 -1.27160 -0.00348 0.00000 0.00639 0.00644 -1.26517 D76 -1.25286 -0.00162 0.00000 0.00952 0.00757 -1.24529 D77 0.88290 0.00120 0.00000 0.01102 0.01023 0.89314 D78 2.90842 0.00045 0.00000 0.00948 0.00844 2.91686 D79 2.98445 -0.00311 0.00000 0.01246 0.01084 2.99528 D80 -1.16298 -0.00030 0.00000 0.01396 0.01350 -1.14948 D81 0.86255 -0.00105 0.00000 0.01242 0.01170 0.87425 D82 -0.91662 -0.00182 0.00000 0.03527 0.03544 -0.88118 D83 1.19795 0.00042 0.00000 0.03204 0.03185 1.22981 D84 -3.05356 0.00048 0.00000 0.03861 0.03859 -3.01497 D85 -3.05459 -0.00274 0.00000 0.03262 0.03234 -3.02225 D86 -0.94002 -0.00050 0.00000 0.02939 0.02876 -0.91127 D87 1.09165 -0.00044 0.00000 0.03596 0.03549 1.12715 D88 1.19879 -0.00188 0.00000 0.03666 0.03663 1.23542 D89 -2.96983 0.00035 0.00000 0.03343 0.03305 -2.93678 D90 -0.93815 0.00042 0.00000 0.04000 0.03979 -0.89836 Item Value Threshold Converged? Maximum Force 0.071958 0.000450 NO RMS Force 0.010831 0.000300 NO Maximum Displacement 0.652139 0.001800 NO RMS Displacement 0.167292 0.001200 NO Predicted change in Energy= 2.557360D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.223317 -1.502141 -0.128842 2 6 0 3.242219 -0.399251 -0.540731 3 6 0 2.539459 0.940974 -0.828966 4 6 0 1.612447 1.401287 0.318359 5 6 0 0.701912 0.249504 0.691920 6 6 0 1.461228 -0.932485 0.990146 7 1 0 3.300033 1.719693 -1.021715 8 1 0 3.977847 -0.268385 0.275152 9 1 0 3.812125 -0.728659 -1.426223 10 1 0 1.573643 -1.732602 -0.996800 11 1 0 2.736123 -2.443953 0.134242 12 1 0 2.208753 1.729676 1.189360 13 1 0 1.026277 2.282566 -0.001873 14 1 0 1.611220 -1.244951 2.003096 15 1 0 1.939627 0.850819 -1.755229 16 6 0 -2.221679 -1.486791 -0.359104 17 6 0 -1.354874 -0.997972 0.719289 18 6 0 -0.614635 0.199858 0.451911 19 6 0 -1.569700 1.361931 0.273334 20 6 0 -2.625805 1.004255 -0.794000 21 6 0 -3.282649 -0.369235 -0.571301 22 1 0 -1.436764 -1.375766 1.718475 23 1 0 -1.653713 -1.637397 -1.298919 24 1 0 -2.701479 -2.454127 -0.128934 25 1 0 -2.048622 1.586307 1.245360 26 1 0 -1.035416 2.281830 -0.027940 27 1 0 -3.408633 1.784546 -0.816928 28 1 0 -2.141005 1.016562 -1.789335 29 1 0 -3.943460 -0.328507 0.314882 30 1 0 -3.927793 -0.624288 -1.429696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556978 0.000000 3 C 2.561041 1.540505 0.000000 4 C 3.000508 2.576070 1.545184 0.000000 5 C 2.461013 2.897150 2.483506 1.515001 0.000000 6 C 1.468816 2.408288 2.825172 2.433240 1.436175 7 H 3.512371 2.173617 1.105454 2.178331 3.442126 8 H 2.182599 1.106318 2.179584 2.895650 3.342702 9 H 2.192209 1.103357 2.182675 3.524035 3.888028 10 H 1.108395 2.184026 2.847627 3.398884 2.745986 11 H 1.104171 2.211906 3.524795 4.010290 3.421072 12 H 3.490345 2.931485 2.192044 1.105469 2.170006 13 H 3.971528 3.520357 2.184873 1.105801 2.172534 14 H 2.232928 3.137901 3.696007 3.137024 2.186189 15 H 2.874375 2.175874 1.107199 2.170215 2.807500 16 C 4.450983 5.574039 5.365002 4.847729 3.559038 17 C 3.711733 4.804101 4.617622 3.836950 2.405684 18 C 3.359769 4.027356 3.483993 2.534001 1.339165 19 C 4.769868 5.188356 4.275214 3.182709 2.563772 20 C 5.498949 6.038848 5.165769 4.399745 3.721734 21 C 5.638698 6.525009 5.973272 5.280929 4.225552 22 H 4.101798 5.286821 5.259951 4.355460 2.875630 23 H 4.052005 5.106663 4.944851 4.745208 3.615634 24 H 5.015964 6.302352 6.283644 5.802952 4.423403 25 H 5.447606 5.926683 5.076393 3.781136 3.107857 26 H 4.994793 5.074378 3.901187 2.811842 2.768908 27 H 6.557030 7.005647 6.007624 5.162074 4.639995 28 H 5.305507 5.704616 4.778573 4.321896 3.850607 29 H 6.293128 7.236786 6.704342 5.818961 4.696353 30 H 6.348150 7.228415 6.681038 6.152472 5.167101 6 7 8 9 10 6 C 0.000000 7 H 3.803003 0.000000 8 H 2.699188 2.468552 0.000000 9 H 3.377440 2.533829 1.770309 0.000000 10 H 2.144943 3.859972 3.089012 2.490604 0.000000 11 H 2.154638 4.357772 2.508950 2.556378 1.771055 12 H 2.772288 2.465734 2.820942 3.931347 4.143674 13 H 3.392616 2.554774 3.910992 4.342488 4.172657 14 H 1.070608 4.559680 3.088752 4.107404 3.039505 15 H 3.308492 1.773045 3.086974 2.471688 2.717209 16 C 3.961254 6.419493 6.349875 6.174164 3.856365 17 C 2.829856 5.664358 5.400691 5.601217 3.472874 18 C 2.425099 4.450404 4.619673 4.897523 3.259099 19 C 3.868423 5.051677 5.782146 6.018563 4.590205 20 C 4.861890 5.973211 6.809619 6.696987 5.016660 21 C 5.025907 6.920852 7.310366 7.155131 5.061955 22 H 3.020814 6.287109 5.712047 6.152943 4.069718 23 H 3.929323 5.990534 6.005528 5.542328 3.242864 24 H 4.571200 7.364508 7.039471 6.862014 4.421590 25 H 4.327643 5.810811 6.379617 6.844325 5.400301 26 H 4.195420 4.483269 5.632784 5.875107 4.884828 27 H 5.862024 6.712104 7.743852 7.669862 6.101292 28 H 4.949786 5.539722 6.584340 6.214290 4.688777 29 H 5.480094 7.645247 7.921635 7.958685 5.842125 30 H 5.915418 7.609347 8.095203 7.740623 5.628638 11 12 13 14 15 11 H 0.000000 12 H 4.337116 0.000000 13 H 5.028130 1.767194 0.000000 14 H 2.489102 3.141277 4.099444 0.000000 15 H 3.880725 3.084708 2.440977 4.315682 0.000000 16 C 5.073396 5.689651 4.988475 4.508835 4.972931 17 C 4.378287 4.512257 4.117267 3.241431 4.516082 18 C 4.279980 3.294798 2.690016 3.073773 3.437945 19 C 5.748410 3.905259 2.768105 4.461633 4.085545 20 C 6.442208 5.275689 3.949588 5.552933 4.668047 21 C 6.405300 6.136844 5.091478 5.598603 5.492029 22 H 4.589532 4.818041 4.733874 3.064038 5.331446 23 H 4.687766 5.696259 4.922478 4.660162 4.394489 24 H 5.443977 6.584261 6.028978 4.960548 5.925147 25 H 6.353847 4.260156 3.390482 4.688778 5.044859 26 H 6.048457 3.508749 2.061857 4.854686 3.725882 27 H 7.519505 5.965167 4.536602 6.506098 5.509640 28 H 6.281854 5.319920 3.850903 5.794495 4.084138 29 H 7.008893 6.546034 5.622839 5.877450 6.347195 30 H 7.082716 7.075154 5.918723 6.545988 6.058756 16 17 18 19 20 16 C 0.000000 17 C 1.467387 0.000000 18 C 2.466804 1.433262 0.000000 19 C 2.990029 2.411259 1.514746 0.000000 20 C 2.560813 2.813223 2.498831 1.543532 0.000000 21 C 1.555511 2.403591 2.913611 2.577701 1.538674 22 H 2.223681 1.071358 2.182354 3.098563 3.659351 23 H 1.108386 2.138068 2.742371 3.387478 2.859761 24 H 1.104050 2.157131 3.425775 4.000631 3.522563 25 H 3.471050 2.727001 2.146654 1.106592 2.197934 26 H 3.964769 3.378980 2.177595 1.105640 2.179078 27 H 3.510001 3.784216 3.453638 2.179208 1.105531 28 H 2.884241 3.312030 2.831959 2.168010 1.107191 29 H 2.181837 2.704165 3.373281 2.914454 2.177634 30 H 2.191097 3.373083 3.898292 3.522212 2.179779 21 22 23 24 25 21 C 0.000000 22 H 3.108613 0.000000 23 H 2.188857 3.036476 0.000000 24 H 2.209122 2.485013 1.770233 0.000000 25 H 2.940617 3.061386 4.125722 4.317408 0.000000 26 H 3.517591 4.072966 4.166296 5.021480 1.769642 27 H 2.171401 4.506008 3.875791 4.351983 2.478297 28 H 2.169653 4.303942 2.742528 3.888026 3.089096 29 H 1.106187 3.057835 3.092004 2.501550 2.850037 30 H 1.103677 4.084229 2.492977 2.558152 3.946383 26 27 28 29 30 26 H 0.000000 27 H 2.549893 0.000000 28 H 2.434285 1.772641 0.000000 29 H 3.922768 2.456018 3.079900 0.000000 30 H 4.333162 2.539192 2.452415 1.769543 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 2.222512 -1.432091 -0.317044 2 6 0 3.223936 -0.281910 -0.630754 3 6 0 2.506058 1.075630 -0.752778 4 6 0 1.606078 1.399524 0.460781 5 6 0 0.712290 0.205885 0.728352 6 6 0 1.486021 -0.994977 0.876243 7 1 0 3.256794 1.877366 -0.877850 8 1 0 3.979470 -0.234706 0.176018 9 1 0 3.772875 -0.507456 -1.560911 10 1 0 1.552157 -1.571840 -1.188614 11 1 0 2.747488 -2.392531 -0.171616 12 1 0 2.222579 1.635810 1.347436 13 1 0 1.006656 2.305411 0.253755 14 1 0 1.663815 -1.415097 1.844793 15 1 0 1.883197 1.082155 -1.668142 16 6 0 -2.226942 -1.430387 -0.433665 17 6 0 -1.335666 -1.054978 0.669930 18 6 0 -0.609664 0.171326 0.517150 19 6 0 -1.575887 1.337592 0.490832 20 6 0 -2.656892 1.089673 -0.582692 21 6 0 -3.299631 -0.305614 -0.495637 22 1 0 -1.389639 -1.540546 1.623407 23 1 0 -1.682399 -1.472284 -1.398153 24 1 0 -2.694921 -2.421247 -0.299064 25 1 0 -2.031029 1.450064 1.493200 26 1 0 -1.054985 2.289558 0.279024 27 1 0 -3.444673 1.860932 -0.500479 28 1 0 -2.197878 1.215054 -1.582422 29 1 0 -3.937712 -0.367870 0.405822 30 1 0 -3.965066 -0.470812 -1.360512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8489153 0.5884428 0.5159191 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 409.6317982600 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999545 -0.029467 -0.006282 -0.001408 Ang= -3.46 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) = 0.136139269205 A.U. after 22 cycles NFock= 21 Conv=0.61D-08 -V/T= 1.0031 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 0.000653753 -0.004126819 -0.004632681 2 6 -0.000900877 0.000710163 0.000431095 3 6 0.000763493 -0.001544540 -0.000131851 4 6 -0.002018815 0.003226033 0.010038084 5 6 0.010147544 0.029392304 -0.014536947 6 6 -0.024124195 -0.026779618 0.007689486 7 1 -0.000446273 0.000253979 0.000124306 8 1 0.000080727 0.000199633 -0.000207185 9 1 -0.000639336 -0.000324280 -0.000152032 10 1 -0.001101886 -0.000676265 -0.001076830 11 1 0.000941648 0.000593896 -0.000224490 12 1 0.000867217 -0.000622686 0.000387349 13 1 0.000020439 0.000428168 0.000077192 14 1 0.008880897 0.004392205 0.002492310 15 1 0.000220737 -0.000347233 -0.000168720 16 6 -0.014963610 0.005897993 -0.003211870 17 6 0.032600173 -0.017472497 0.006027084 18 6 -0.018298060 0.013524451 0.017114488 19 6 0.002730027 0.000212135 -0.018648279 20 6 -0.000377112 0.001504740 -0.000038763 21 6 -0.001051275 -0.002337740 -0.001263367 22 1 0.004876123 -0.006059651 0.000511863 23 1 0.001162317 -0.000628097 -0.000078648 24 1 -0.000636830 0.000603852 0.000282461 25 1 0.000298573 -0.001078871 -0.000073670 26 1 0.000183111 0.000561195 0.000058369 27 1 0.000057488 0.000173306 -0.000259034 28 1 0.000084716 0.000121478 -0.000195621 29 1 -0.000019675 -0.000042859 -0.000037287 30 1 0.000008964 0.000245624 -0.000296812 ------------------------------------------------------------------- Cartesian Forces: Max 0.032600173 RMS 0.007973102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036696532 RMS 0.005624267 Search for a saddle point. Step number 3 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.11621 -0.01371 -0.00050 0.00310 0.00312 Eigenvalues --- 0.00387 0.00445 0.00879 0.01097 0.01657 Eigenvalues --- 0.02208 0.02520 0.02816 0.03061 0.03090 Eigenvalues --- 0.03102 0.03145 0.03203 0.03378 0.03397 Eigenvalues --- 0.03472 0.03541 0.04184 0.04472 0.04544 Eigenvalues --- 0.04636 0.04938 0.05722 0.05996 0.06049 Eigenvalues --- 0.06601 0.06608 0.06690 0.06743 0.06975 Eigenvalues --- 0.07164 0.07171 0.07249 0.07264 0.07598 Eigenvalues --- 0.07887 0.08788 0.08986 0.09535 0.09542 Eigenvalues --- 0.09602 0.11713 0.12245 0.12487 0.13338 Eigenvalues --- 0.14051 0.16282 0.16378 0.24349 0.24463 Eigenvalues --- 0.24554 0.24660 0.25218 0.25386 0.25398 Eigenvalues --- 0.25406 0.25437 0.25453 0.25558 0.25567 Eigenvalues --- 0.26227 0.26265 0.26921 0.26958 0.27487 Eigenvalues --- 0.27526 0.30471 0.30646 0.34408 0.34487 Eigenvalues --- 0.35084 0.35870 0.37808 0.39017 0.42635 Eigenvalues --- 0.42738 0.43548 0.54156 0.57283 Eigenvectors required to have negative eigenvalues: A27 A40 A41 A26 D65 1 0.47339 0.46939 -0.34482 -0.32212 -0.21794 A25 A42 D42 D48 D10 1 -0.14561 -0.14292 -0.12277 -0.11702 0.10737 RFO step: Lambda0=3.032208715D-02 Lambda=-3.17037220D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.832 Iteration 1 RMS(Cart)= 0.15873709 RMS(Int)= 0.01449475 Iteration 2 RMS(Cart)= 0.02691260 RMS(Int)= 0.00195859 Iteration 3 RMS(Cart)= 0.00066322 RMS(Int)= 0.00191436 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00191436 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00191436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94226 0.00311 0.00000 0.02281 0.02267 2.96493 R2 2.77566 0.00330 0.00000 -0.01636 -0.01693 2.75873 R3 2.09456 0.00163 0.00000 -0.00428 -0.00428 2.09029 R4 2.08658 -0.00012 0.00000 -0.00248 -0.00248 2.08410 R5 2.91113 0.00226 0.00000 0.00086 0.00260 2.91374 R6 2.09064 -0.00008 0.00000 0.00080 0.00080 2.09143 R7 2.08504 -0.00011 0.00000 -0.00186 -0.00186 2.08318 R8 2.91998 0.00244 0.00000 0.01904 0.01973 2.93970 R9 2.08900 -0.00015 0.00000 -0.00097 -0.00097 2.08804 R10 2.09230 0.00005 0.00000 0.00141 0.00141 2.09371 R11 2.86294 -0.00565 0.00000 -0.00276 -0.00269 2.86025 R12 2.08903 0.00059 0.00000 -0.00290 -0.00290 2.08614 R13 2.08966 0.00031 0.00000 0.00060 0.00060 2.09026 R14 2.71398 0.01186 0.00000 0.00683 0.00488 2.71886 R15 2.53066 -0.00635 0.00000 0.04041 0.04041 2.57107 R16 2.02316 0.00232 0.00000 -0.00078 -0.00078 2.02238 R17 2.77296 0.01137 0.00000 0.01484 0.01488 2.78784 R18 2.93949 0.00148 0.00000 -0.00751 -0.00694 2.93255 R19 2.09455 0.00075 0.00000 0.00319 0.00319 2.09774 R20 2.08635 -0.00019 0.00000 -0.00202 -0.00202 2.08434 R21 2.70847 0.00037 0.00000 -0.03775 -0.03761 2.67086 R22 2.02457 0.00224 0.00000 -0.00030 -0.00030 2.02428 R23 2.86245 -0.00078 0.00000 0.02645 0.02593 2.88838 R24 2.91685 -0.00006 0.00000 -0.01582 -0.01595 2.90090 R25 2.09116 -0.00041 0.00000 0.00344 0.00344 2.09459 R26 2.08936 0.00054 0.00000 0.00255 0.00255 2.09190 R27 2.90767 0.00508 0.00000 -0.00069 -0.00078 2.90689 R28 2.08915 0.00009 0.00000 0.00117 0.00117 2.09032 R29 2.09229 0.00021 0.00000 -0.00024 -0.00024 2.09204 R30 2.09039 -0.00002 0.00000 -0.00363 -0.00363 2.08677 R31 2.08565 0.00017 0.00000 0.00089 0.00089 2.08654 A1 1.84040 -0.00317 0.00000 -0.07776 -0.08187 1.75853 A2 1.90043 0.00062 0.00000 0.02074 0.02163 1.92207 A3 1.94261 0.00074 0.00000 -0.00528 -0.00297 1.93964 A4 1.95314 0.00108 0.00000 0.03187 0.03242 1.98556 A5 1.97170 0.00114 0.00000 0.02832 0.02856 2.00026 A6 1.85610 -0.00034 0.00000 0.00319 0.00184 1.85794 A7 1.94682 0.00215 0.00000 0.01887 0.01717 1.96399 A8 1.90058 0.00032 0.00000 -0.01004 -0.00981 1.89077 A9 1.91649 -0.00173 0.00000 -0.00796 -0.00726 1.90922 A10 1.91602 -0.00043 0.00000 -0.01193 -0.01179 1.90423 A11 1.92326 -0.00084 0.00000 0.00547 0.00639 1.92965 A12 1.85847 0.00047 0.00000 0.00462 0.00434 1.86280 A13 1.97570 0.00524 0.00000 0.01881 0.01539 1.99109 A14 1.90880 0.00066 0.00000 0.00139 0.00173 1.91053 A15 1.91010 -0.00375 0.00000 -0.00829 -0.00656 1.90354 A16 1.90962 -0.00264 0.00000 -0.00535 -0.00404 1.90558 A17 1.89696 -0.00057 0.00000 -0.00895 -0.00823 1.88873 A18 1.85900 0.00079 0.00000 0.00131 0.00077 1.85977 A19 1.89355 -0.00840 0.00000 -0.05258 -0.05513 1.83842 A20 1.92827 0.00406 0.00000 0.02616 0.02536 1.95363 A21 1.91814 0.00038 0.00000 -0.00979 -0.00736 1.91079 A22 1.93452 0.00051 0.00000 0.01821 0.02001 1.95453 A23 1.93768 0.00475 0.00000 0.01796 0.01711 1.95479 A24 1.85185 -0.00094 0.00000 0.00209 0.00149 1.85334 A25 1.93814 0.00986 0.00000 -0.07309 -0.08147 1.85667 A26 2.18322 0.02719 0.00000 0.01171 0.00940 2.19262 A27 2.12525 -0.03670 0.00000 0.10335 0.10176 2.22701 A28 2.02118 -0.00590 0.00000 -0.02586 -0.03383 1.98736 A29 2.13521 0.00131 0.00000 0.01583 0.01909 2.15430 A30 2.10685 0.00355 0.00000 0.02071 0.02383 2.13067 A31 1.83779 0.00747 0.00000 0.04674 0.04554 1.88333 A32 1.94519 -0.00090 0.00000 -0.01969 -0.01832 1.92686 A33 1.97727 -0.00396 0.00000 -0.01358 -0.01492 1.96235 A34 1.90865 -0.00591 0.00000 -0.03765 -0.03725 1.87140 A35 1.94068 0.00178 0.00000 0.01833 0.01874 1.95942 A36 1.85502 0.00123 0.00000 0.00383 0.00367 1.85868 A37 2.03352 -0.00857 0.00000 0.03254 0.03150 2.06502 A38 2.12090 0.00292 0.00000 -0.00168 -0.00605 2.11485 A39 2.10385 0.00446 0.00000 -0.00010 -0.00438 2.09947 A40 2.10052 -0.03336 0.00000 0.11298 0.10964 2.21016 A41 2.23008 0.02230 0.00000 -0.13317 -0.13087 2.09921 A42 1.91506 0.01260 0.00000 -0.00363 -0.00633 1.90873 A43 1.91256 -0.00045 0.00000 0.06557 0.06323 1.97580 A44 1.90168 -0.00160 0.00000 -0.04532 -0.04545 1.85623 A45 1.94521 0.00148 0.00000 -0.00801 -0.00732 1.93789 A46 1.93721 -0.00110 0.00000 -0.00776 -0.00534 1.93187 A47 1.91241 0.00156 0.00000 -0.00498 -0.00584 1.90657 A48 1.85437 0.00011 0.00000 -0.00255 -0.00326 1.85111 A49 1.98106 0.00120 0.00000 -0.00169 -0.00054 1.98052 A50 1.91270 -0.00080 0.00000 -0.00593 -0.00614 1.90656 A51 1.89596 0.00004 0.00000 0.00944 0.00895 1.90491 A52 1.90790 0.00079 0.00000 0.00764 0.00804 1.91594 A53 1.90388 -0.00138 0.00000 -0.00797 -0.00906 1.89482 A54 1.85830 0.00007 0.00000 -0.00153 -0.00133 1.85698 A55 1.94969 -0.00280 0.00000 -0.03987 -0.04143 1.90826 A56 1.90141 0.00120 0.00000 0.02038 0.02086 1.92227 A57 1.91640 0.00064 0.00000 0.00280 0.00303 1.91944 A58 1.91569 0.00253 0.00000 0.02009 0.02143 1.93712 A59 1.92117 -0.00102 0.00000 -0.00064 -0.00118 1.92000 A60 1.85708 -0.00040 0.00000 -0.00040 -0.00075 1.85633 D1 -0.93916 -0.00088 0.00000 0.01296 0.01480 -0.92436 D2 1.17812 0.00017 0.00000 0.00340 0.00434 1.18246 D3 -3.07643 -0.00006 0.00000 -0.00123 0.00002 -3.07641 D4 1.15945 -0.00105 0.00000 0.01794 0.01808 1.17753 D5 -3.00646 0.00000 0.00000 0.00837 0.00762 -2.99884 D6 -0.97783 -0.00023 0.00000 0.00375 0.00330 -0.97452 D7 -3.08316 -0.00066 0.00000 0.03144 0.03197 -3.05119 D8 -0.96589 0.00039 0.00000 0.02187 0.02151 -0.94437 D9 1.06275 0.00016 0.00000 0.01724 0.01720 1.07994 D10 1.08147 -0.00341 0.00000 0.14763 0.14525 1.22672 D11 -1.84801 0.00164 0.00000 0.08939 0.08831 -1.75970 D12 -0.98212 -0.00280 0.00000 0.15288 0.15290 -0.82922 D13 2.37158 0.00224 0.00000 0.09464 0.09596 2.46755 D14 -3.07643 -0.00395 0.00000 0.10567 0.10359 -2.97284 D15 0.27728 0.00110 0.00000 0.04743 0.04665 0.32393 D16 0.91301 0.00122 0.00000 -0.04393 -0.04468 0.86833 D17 3.04708 0.00191 0.00000 -0.03689 -0.03792 3.00916 D18 -1.20575 0.00110 0.00000 -0.03923 -0.03974 -1.24549 D19 -1.19527 -0.00029 0.00000 -0.03560 -0.03547 -1.23074 D20 0.93880 0.00040 0.00000 -0.02856 -0.02871 0.91009 D21 2.96916 -0.00041 0.00000 -0.03089 -0.03053 2.93863 D22 3.04639 -0.00011 0.00000 -0.03736 -0.03745 3.00894 D23 -1.10272 0.00058 0.00000 -0.03031 -0.03069 -1.13342 D24 0.92763 -0.00022 0.00000 -0.03265 -0.03251 0.89512 D25 -0.87564 0.00384 0.00000 -0.00824 -0.00882 -0.88446 D26 1.24830 0.00159 0.00000 -0.00334 -0.00463 1.24367 D27 -2.99720 0.00307 0.00000 0.00886 0.00789 -2.98932 D28 -3.00925 0.00131 0.00000 -0.01904 -0.01874 -3.02799 D29 -0.88532 -0.00095 0.00000 -0.01415 -0.01455 -0.89986 D30 1.15237 0.00054 0.00000 -0.00194 -0.00203 1.15034 D31 1.25049 0.00213 0.00000 -0.01270 -0.01294 1.23755 D32 -2.90875 -0.00012 0.00000 -0.00781 -0.00875 -2.91750 D33 -0.87107 0.00136 0.00000 0.00440 0.00377 -0.86730 D34 0.93990 0.00028 0.00000 0.12077 0.11367 1.05357 D35 -1.91704 0.00558 0.00000 -0.05418 -0.05278 -1.96982 D36 -1.18021 0.00041 0.00000 0.11119 0.10623 -1.07398 D37 2.24604 0.00571 0.00000 -0.06376 -0.06022 2.18582 D38 3.04943 -0.00174 0.00000 0.08572 0.07985 3.12928 D39 0.19249 0.00356 0.00000 -0.08923 -0.08659 0.10589 D40 -1.12647 -0.00440 0.00000 -0.25001 -0.24950 -1.37597 D41 1.80672 -0.00963 0.00000 -0.19331 -0.19391 1.61281 D42 1.74144 0.00225 0.00000 -0.09782 -0.09710 1.64435 D43 -1.60855 -0.00297 0.00000 -0.04111 -0.04151 -1.65006 D44 3.02485 -0.00194 0.00000 0.21471 0.21923 -3.03911 D45 -0.43882 0.00581 0.00000 0.11813 0.11980 -0.31902 D46 0.19663 -0.00467 0.00000 0.05081 0.04914 0.24578 D47 3.01615 0.00308 0.00000 -0.04577 -0.05029 2.96586 D48 -1.10017 0.00992 0.00000 0.02279 0.02357 -1.07660 D49 1.80462 0.00488 0.00000 0.16679 0.16652 1.97114 D50 0.96751 0.00683 0.00000 -0.00472 -0.00411 0.96340 D51 -2.41089 0.00179 0.00000 0.13929 0.13883 -2.27206 D52 3.05860 0.00500 0.00000 -0.02346 -0.02229 3.03631 D53 -0.31980 -0.00003 0.00000 0.12054 0.12066 -0.19914 D54 0.92302 0.00262 0.00000 0.01737 0.01824 0.94126 D55 -1.19625 0.00043 0.00000 0.00412 0.00459 -1.19166 D56 3.05954 -0.00013 0.00000 -0.00857 -0.00839 3.05115 D57 -1.16901 0.00254 0.00000 0.03379 0.03460 -1.13441 D58 2.99490 0.00036 0.00000 0.02053 0.02094 3.01585 D59 0.96751 -0.00021 0.00000 0.00784 0.00797 0.97547 D60 3.07102 0.00361 0.00000 0.04138 0.04228 3.11330 D61 0.95175 0.00143 0.00000 0.02813 0.02863 0.98037 D62 -1.07565 0.00086 0.00000 0.01544 0.01565 -1.06000 D63 -2.27381 -0.00299 0.00000 -0.24421 -0.24905 -2.52285 D64 1.13682 -0.01291 0.00000 -0.13631 -0.13420 1.00261 D65 1.10213 0.00219 0.00000 -0.38643 -0.39039 0.71174 D66 -1.77043 -0.00773 0.00000 -0.27853 -0.27554 -2.04598 D67 2.50734 0.00302 0.00000 0.16316 0.15867 2.66601 D68 -1.65320 0.00037 0.00000 0.16591 0.16115 -1.49205 D69 0.38755 0.00039 0.00000 0.13023 0.12656 0.51411 D70 -0.92867 0.00277 0.00000 0.09586 0.09764 -0.83102 D71 1.19398 0.00012 0.00000 0.09861 0.10012 1.29410 D72 -3.04845 0.00014 0.00000 0.06292 0.06554 -2.98292 D73 0.85587 -0.00343 0.00000 -0.01992 -0.02149 0.83438 D74 2.99429 -0.00216 0.00000 -0.01561 -0.01601 2.97828 D75 -1.26517 -0.00248 0.00000 -0.01541 -0.01599 -1.28115 D76 -1.24529 -0.00043 0.00000 -0.00134 -0.00248 -1.24777 D77 0.89314 0.00084 0.00000 0.00297 0.00300 0.89613 D78 2.91686 0.00051 0.00000 0.00318 0.00302 2.91989 D79 2.99528 -0.00087 0.00000 0.00945 0.00815 3.00344 D80 -1.14948 0.00040 0.00000 0.01376 0.01363 -1.13585 D81 0.87425 0.00007 0.00000 0.01396 0.01365 0.88791 D82 -0.88118 -0.00124 0.00000 -0.00583 -0.00520 -0.88638 D83 1.22981 0.00016 0.00000 0.00731 0.00781 1.23761 D84 -3.01497 0.00057 0.00000 0.01831 0.01904 -2.99592 D85 -3.02225 -0.00162 0.00000 -0.00265 -0.00284 -3.02510 D86 -0.91127 -0.00022 0.00000 0.01049 0.01016 -0.90110 D87 1.12715 0.00018 0.00000 0.02149 0.02140 1.14854 D88 1.23542 -0.00138 0.00000 -0.00061 -0.00062 1.23480 D89 -2.93678 0.00002 0.00000 0.01252 0.01239 -2.92439 D90 -0.89836 0.00043 0.00000 0.02353 0.02362 -0.87474 Item Value Threshold Converged? Maximum Force 0.036697 0.000450 NO RMS Force 0.005624 0.000300 NO Maximum Displacement 0.750534 0.001800 NO RMS Displacement 0.172592 0.001200 NO Predicted change in Energy=-7.034402D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382045 -1.508023 -0.095419 2 6 0 3.336668 -0.325378 -0.484935 3 6 0 2.572651 0.986837 -0.752835 4 6 0 1.559347 1.370565 0.363378 5 6 0 0.723111 0.129266 0.588778 6 6 0 1.634361 -0.904055 1.003384 7 1 0 3.294630 1.812421 -0.887196 8 1 0 4.050249 -0.165908 0.345874 9 1 0 3.934164 -0.612247 -1.365805 10 1 0 1.753108 -1.790206 -0.960484 11 1 0 2.956331 -2.408340 0.180116 12 1 0 2.067662 1.699691 1.286400 13 1 0 0.946485 2.227535 0.026485 14 1 0 1.843138 -1.097359 2.035064 15 1 0 2.017808 0.894147 -1.707352 16 6 0 -2.485260 -1.471372 -0.353906 17 6 0 -1.427957 -1.102022 0.606347 18 6 0 -0.600457 0.002186 0.300483 19 6 0 -1.467591 1.244363 0.097295 20 6 0 -2.670160 0.998345 -0.824556 21 6 0 -3.462817 -0.271934 -0.471939 22 1 0 -1.339982 -1.597598 1.551935 23 1 0 -2.050879 -1.641732 -1.361159 24 1 0 -3.001215 -2.405001 -0.073371 25 1 0 -1.804779 1.557927 1.105539 26 1 0 -0.868899 2.086032 -0.300929 27 1 0 -3.339778 1.878216 -0.792757 28 1 0 -2.315063 0.913474 -1.869682 29 1 0 -4.019890 -0.141135 0.472503 30 1 0 -4.217029 -0.475394 -1.252269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568974 0.000000 3 C 2.587055 1.541882 0.000000 4 C 3.028795 2.598986 1.555623 0.000000 5 C 2.429177 2.861859 2.440523 1.513579 0.000000 6 C 1.459855 2.334055 2.745937 2.364135 1.438759 7 H 3.533421 2.175721 1.104941 2.184120 3.409431 8 H 2.186074 1.106739 2.172390 2.926713 3.349026 9 H 2.196672 1.102374 2.187812 3.544203 3.831592 10 H 1.106131 2.208967 2.902885 3.432293 2.673103 11 H 1.102857 2.219388 3.541869 4.033023 3.404954 12 H 3.506806 2.974711 2.218480 1.103937 2.181910 13 H 4.003759 3.534387 2.188855 1.106116 2.183759 14 H 2.235626 3.029354 3.556466 2.994282 2.202456 15 H 2.915719 2.172771 1.107946 2.173726 2.744722 16 C 4.874302 5.935093 5.637766 4.994993 3.707336 17 C 3.895309 4.949316 4.713340 3.885449 2.478603 18 C 3.366421 4.028044 3.485345 2.557572 1.360550 19 C 4.736292 5.087631 4.136737 3.041230 2.506825 20 C 5.686677 6.160323 5.243315 4.408908 3.777182 21 C 5.985991 6.799708 6.171732 5.349551 4.336828 22 H 4.071276 5.257228 5.224937 4.316106 2.857636 23 H 4.612027 5.614822 5.353173 5.008163 3.825403 24 H 5.457522 6.683037 6.560047 5.936698 4.553192 25 H 5.326523 5.701835 4.789738 3.450109 2.949296 26 H 4.850577 4.851345 3.640977 2.617169 2.674885 27 H 6.685219 7.037437 5.979379 5.059228 4.634063 28 H 5.574448 5.949314 5.014227 4.495169 3.986165 29 H 6.570821 7.420888 6.799660 5.781439 4.752126 30 H 6.778820 7.594054 6.963283 6.275700 5.306605 6 7 8 9 10 6 C 0.000000 7 H 3.702706 0.000000 8 H 2.610306 2.450552 0.000000 9 H 3.314710 2.552858 1.772721 0.000000 10 H 2.157810 3.919258 3.101899 2.511748 0.000000 11 H 2.165236 4.366740 2.500527 2.563587 1.769407 12 H 2.654684 2.498535 2.880226 3.982849 4.162549 13 H 3.351770 2.553609 3.932420 4.350755 4.215091 14 H 1.070195 4.371871 2.931264 4.021646 3.075948 15 H 3.275463 1.773740 3.077380 2.461361 2.798863 16 C 4.374399 6.668945 6.701255 6.555231 4.293409 17 C 3.094289 5.746954 5.563713 5.734249 3.612165 18 C 2.511923 4.456370 4.653965 4.869994 3.215895 19 C 3.880568 4.895984 5.700633 5.896323 4.549770 20 C 5.048703 6.020413 6.920209 6.819389 5.230659 21 C 5.343911 7.083789 7.558189 7.458562 5.454328 22 H 3.103003 6.249577 5.706042 6.107433 3.989556 23 H 4.440296 6.382027 6.505058 6.072940 3.827911 24 H 4.990071 7.621458 7.410294 7.279000 4.875298 25 H 4.230777 5.480852 6.150614 6.614580 5.304433 26 H 4.111954 4.213495 5.448633 5.611068 4.726009 27 H 5.975719 6.635407 7.751608 7.709801 6.278769 28 H 5.211130 5.765591 6.825756 6.452485 4.968555 29 H 5.730134 7.692032 8.071171 8.177304 6.172552 30 H 6.285737 7.860814 8.426015 8.153133 6.120164 11 12 13 14 15 11 H 0.000000 12 H 4.346207 0.000000 13 H 5.055138 1.767213 0.000000 14 H 2.529566 2.904204 3.986640 0.000000 15 H 3.917880 3.100635 2.435539 4.242910 0.000000 16 C 5.547432 5.785789 5.059989 4.958033 5.263566 17 C 4.594575 4.531161 4.130395 3.569498 4.605562 18 C 4.298356 3.312464 2.724019 3.192010 3.417940 19 C 5.737611 3.757567 2.607566 4.494390 3.940484 20 C 6.653741 5.234022 3.913477 5.739274 4.771503 21 C 6.796680 6.129051 5.092908 5.926175 5.737878 22 H 4.582302 4.749175 4.710262 3.258206 5.301557 23 H 5.294843 5.927652 5.087334 5.195579 4.806740 24 H 5.962937 6.662657 6.087256 5.442719 6.224538 25 H 6.265449 3.879254 3.030212 4.606719 4.792195 26 H 5.921416 3.360396 1.850092 4.790197 3.425156 27 H 7.678674 5.796135 4.377812 6.611599 5.523460 28 H 6.559246 5.457771 3.994984 6.048233 4.335954 29 H 7.341210 6.411658 5.520363 6.142562 6.502106 30 H 7.566049 7.118510 5.966818 6.922357 6.399683 16 17 18 19 20 16 C 0.000000 17 C 1.475261 0.000000 18 C 2.480339 1.413359 0.000000 19 C 2.935038 2.401297 1.528466 0.000000 20 C 2.520952 2.828797 2.557678 1.535092 0.000000 21 C 1.551837 2.447938 2.977395 2.569847 1.538263 22 H 2.227067 1.071201 2.161559 3.195153 3.762447 23 H 1.110076 2.133166 2.750862 3.285857 2.764318 24 H 1.102983 2.152885 3.420227 3.962194 3.500948 25 H 3.430697 2.732492 2.125755 1.108410 2.187986 26 H 3.907756 3.361456 2.185446 1.106988 2.168362 27 H 3.484613 3.807147 3.495503 2.167729 1.106152 28 H 2.830907 3.313593 2.912032 2.167186 1.107062 29 H 2.192617 2.767551 3.426755 2.928244 2.191471 30 H 2.190446 3.409698 3.964683 3.512591 2.178910 21 22 23 24 25 21 C 0.000000 22 H 3.218677 0.000000 23 H 2.158848 2.998907 0.000000 24 H 2.218537 2.460329 1.773165 0.000000 25 H 2.930174 3.220659 4.047589 4.304193 0.000000 26 H 3.509653 4.150200 4.051837 4.976739 1.770006 27 H 2.177432 4.645218 3.791355 4.356384 2.462181 28 H 2.162456 4.354737 2.618676 3.835337 3.086689 29 H 1.104269 3.235486 3.080765 2.541804 2.862562 30 H 1.104149 4.171367 2.462602 2.567369 3.938604 26 27 28 29 30 26 H 0.000000 27 H 2.527910 0.000000 28 H 2.434599 1.772156 0.000000 29 H 3.935380 2.478146 3.082931 0.000000 30 H 4.321566 2.553468 2.434672 1.767888 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 2.366160 -1.425772 -0.388137 2 6 0 3.308594 -0.193514 -0.622738 3 6 0 2.539603 1.142750 -0.643997 4 6 0 1.575854 1.339708 0.561141 5 6 0 0.744540 0.076208 0.619486 6 6 0 1.668004 -1.007964 0.823965 7 1 0 3.258815 1.981022 -0.674471 8 1 0 4.057203 -0.167703 0.191995 9 1 0 3.867233 -0.333713 -1.562682 10 1 0 1.700151 -1.566990 -1.259925 11 1 0 2.947676 -2.357191 -0.285212 12 1 0 2.123991 1.517648 1.502715 13 1 0 0.953027 2.238096 0.392382 14 1 0 1.919208 -1.363880 1.801482 15 1 0 1.944667 1.203117 -1.576709 16 6 0 -2.507511 -1.360428 -0.431508 17 6 0 -1.409137 -1.147372 0.530042 18 6 0 -0.590527 -0.006287 0.370712 19 6 0 -1.460117 1.250196 0.406381 20 6 0 -2.701481 1.152338 -0.491364 21 6 0 -3.484022 -0.160081 -0.314062 22 1 0 -1.283546 -1.788120 1.379243 23 1 0 -2.116663 -1.365748 -1.470487 24 1 0 -3.015191 -2.328291 -0.282937 25 1 0 -1.753203 1.396950 1.465219 26 1 0 -0.875123 2.146400 0.123495 27 1 0 -3.365389 2.013988 -0.290473 28 1 0 -2.391074 1.237277 -1.550619 29 1 0 -4.000266 -0.184032 0.661812 30 1 0 -4.271289 -0.237520 -1.084360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9615098 0.5550182 0.4863856 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 407.4826170038 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999563 -0.028632 -0.006573 0.003323 Ang= -3.39 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) = 0.128232776425 A.U. after 19 cycles NFock= 18 Conv=0.94D-08 -V/T= 1.0030 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 0.004132327 -0.008559718 -0.006353624 2 6 -0.000542666 0.000585056 0.000486407 3 6 0.001137421 0.000061978 -0.000589792 4 6 -0.003597612 0.000089660 0.006158400 5 6 0.041419541 0.008284290 0.021083707 6 6 -0.033830450 -0.007914542 0.000734404 7 1 -0.000357334 -0.000062438 0.000345936 8 1 0.000990859 -0.000239327 -0.000547076 9 1 -0.001045727 -0.000162052 -0.000415618 10 1 -0.000807937 0.000496799 -0.001339464 11 1 0.000803070 0.000270756 -0.000152664 12 1 0.002248699 -0.001040958 -0.000490267 13 1 -0.000677667 0.000430677 0.000469309 14 1 0.013651946 0.011737669 0.001338276 15 1 0.000230823 -0.000009635 0.000077634 16 6 -0.016816658 0.010619448 0.000895525 17 6 0.037140800 0.008004741 -0.004677632 18 6 -0.056653449 -0.007383299 0.007135633 19 6 0.004099922 -0.000387024 -0.019080421 20 6 -0.002125562 0.001027493 -0.000505355 21 6 0.001074090 -0.003438549 -0.001002154 22 1 0.007950845 -0.012265023 -0.003696616 23 1 0.002256595 -0.003112941 0.000553149 24 1 -0.001590679 0.001355655 0.000587849 25 1 -0.000397070 -0.000247943 -0.000110735 26 1 0.000292932 0.000947207 -0.000608654 27 1 -0.000420254 -0.000232976 -0.000400341 28 1 0.000650232 0.000642640 -0.000366042 29 1 0.001204126 0.000213568 0.000222252 30 1 -0.000421163 0.000288787 0.000247972 ------------------------------------------------------------------- Cartesian Forces: Max 0.056653449 RMS 0.010429474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027888850 RMS 0.004711847 Search for a saddle point. Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.10769 -0.01724 0.00026 0.00310 0.00320 Eigenvalues --- 0.00387 0.00441 0.00753 0.01096 0.01639 Eigenvalues --- 0.02261 0.02506 0.02825 0.03044 0.03089 Eigenvalues --- 0.03102 0.03146 0.03193 0.03374 0.03396 Eigenvalues --- 0.03471 0.03532 0.04215 0.04468 0.04542 Eigenvalues --- 0.04633 0.04955 0.05688 0.05967 0.06043 Eigenvalues --- 0.06592 0.06599 0.06679 0.06735 0.07040 Eigenvalues --- 0.07147 0.07161 0.07241 0.07255 0.07417 Eigenvalues --- 0.07808 0.08563 0.08838 0.09512 0.09534 Eigenvalues --- 0.09555 0.11489 0.12084 0.12311 0.13252 Eigenvalues --- 0.13947 0.16237 0.16329 0.24341 0.24457 Eigenvalues --- 0.24552 0.24648 0.25216 0.25385 0.25399 Eigenvalues --- 0.25406 0.25437 0.25452 0.25557 0.25566 Eigenvalues --- 0.26227 0.26258 0.26913 0.26955 0.27494 Eigenvalues --- 0.27522 0.30465 0.30630 0.34417 0.34469 Eigenvalues --- 0.35144 0.35822 0.38098 0.38986 0.42587 Eigenvalues --- 0.43108 0.43429 0.53980 0.57219 Eigenvectors required to have negative eigenvalues: A27 A40 A26 A41 D65 1 -0.48954 -0.45440 0.34418 0.33651 0.21881 A25 A42 D10 D48 R15 1 0.14319 0.13118 -0.11246 0.11112 -0.10914 RFO step: Lambda0=6.833075914D-03 Lambda=-4.49839879D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.826 Iteration 1 RMS(Cart)= 0.10145395 RMS(Int)= 0.01131089 Iteration 2 RMS(Cart)= 0.02335199 RMS(Int)= 0.00121925 Iteration 3 RMS(Cart)= 0.00046433 RMS(Int)= 0.00117338 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00117338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96493 0.00169 0.00000 0.01780 0.01796 2.98289 R2 2.75873 0.00917 0.00000 0.02466 0.02500 2.78372 R3 2.09029 0.00138 0.00000 -0.00044 -0.00044 2.08985 R4 2.08410 0.00016 0.00000 -0.00455 -0.00455 2.07955 R5 2.91374 0.00010 0.00000 0.00299 0.00417 2.91790 R6 2.09143 0.00019 0.00000 0.00163 0.00163 2.09307 R7 2.08318 -0.00019 0.00000 -0.00192 -0.00192 2.08127 R8 2.93970 0.00216 0.00000 0.01952 0.01928 2.95898 R9 2.08804 -0.00032 0.00000 -0.00260 -0.00260 2.08544 R10 2.09371 -0.00018 0.00000 0.00065 0.00065 2.09436 R11 2.86025 -0.00399 0.00000 -0.01012 -0.01016 2.85009 R12 2.08614 0.00032 0.00000 -0.00300 -0.00300 2.08313 R13 2.09026 0.00057 0.00000 0.00293 0.00293 2.09319 R14 2.71886 -0.00888 0.00000 -0.05962 -0.06113 2.65773 R15 2.57107 0.02789 0.00000 0.13870 0.13870 2.70977 R16 2.02238 0.00183 0.00000 0.00739 0.00739 2.02977 R17 2.78784 0.00968 0.00000 0.03835 0.03873 2.82657 R18 2.93255 -0.00199 0.00000 -0.02115 -0.02153 2.91102 R19 2.09774 0.00086 0.00000 0.00864 0.00864 2.10638 R20 2.08434 -0.00025 0.00000 -0.00220 -0.00220 2.08214 R21 2.67086 -0.02326 0.00000 -0.10557 -0.10690 2.56396 R22 2.02428 0.00306 0.00000 0.01504 0.01504 2.03932 R23 2.88838 0.00130 0.00000 0.01112 0.01109 2.89947 R24 2.90090 0.00019 0.00000 -0.00952 -0.00981 2.89109 R25 2.09459 -0.00005 0.00000 0.00554 0.00554 2.10013 R26 2.09190 0.00110 0.00000 0.00361 0.00361 2.09552 R27 2.90689 0.00254 0.00000 0.00727 0.00877 2.91567 R28 2.09032 0.00006 0.00000 -0.00010 -0.00010 2.09022 R29 2.09204 0.00050 0.00000 0.00007 0.00007 2.09212 R30 2.08677 -0.00039 0.00000 -0.00436 -0.00436 2.08241 R31 2.08654 0.00006 0.00000 0.00160 0.00160 2.08814 A1 1.75853 -0.00308 0.00000 -0.06131 -0.06130 1.69724 A2 1.92207 0.00155 0.00000 0.01865 0.01749 1.93956 A3 1.93964 -0.00063 0.00000 -0.00529 -0.00389 1.93574 A4 1.98556 -0.00037 0.00000 0.00887 0.00883 1.99439 A5 2.00026 0.00254 0.00000 0.02830 0.02744 2.02770 A6 1.85794 -0.00006 0.00000 0.00859 0.00821 1.86615 A7 1.96399 0.00065 0.00000 0.01341 0.01281 1.97680 A8 1.89077 0.00060 0.00000 -0.00536 -0.00525 1.88552 A9 1.90922 -0.00108 0.00000 -0.00786 -0.00766 1.90156 A10 1.90423 -0.00070 0.00000 -0.00894 -0.00868 1.89555 A11 1.92965 0.00042 0.00000 0.00606 0.00620 1.93585 A12 1.86280 0.00009 0.00000 0.00187 0.00176 1.86456 A13 1.99109 0.00179 0.00000 0.01155 0.00958 2.00067 A14 1.91053 0.00079 0.00000 0.00545 0.00566 1.91620 A15 1.90354 -0.00176 0.00000 -0.00704 -0.00607 1.89746 A16 1.90558 -0.00117 0.00000 -0.00367 -0.00304 1.90254 A17 1.88873 -0.00005 0.00000 -0.00883 -0.00833 1.88040 A18 1.85977 0.00030 0.00000 0.00179 0.00149 1.86126 A19 1.83842 -0.00395 0.00000 -0.04827 -0.04920 1.78922 A20 1.95363 0.00186 0.00000 0.01651 0.01564 1.96927 A21 1.91079 -0.00054 0.00000 -0.01147 -0.00983 1.90095 A22 1.95453 0.00050 0.00000 0.02683 0.02760 1.98214 A23 1.95479 0.00227 0.00000 0.01224 0.01118 1.96597 A24 1.85334 -0.00004 0.00000 0.00436 0.00397 1.85731 A25 1.85667 0.00484 0.00000 -0.03820 -0.04109 1.81558 A26 2.19262 0.01045 0.00000 -0.03520 -0.03357 2.15905 A27 2.22701 -0.01547 0.00000 0.06831 0.06857 2.29559 A28 1.98736 -0.00117 0.00000 -0.01465 -0.01827 1.96909 A29 2.15430 -0.00050 0.00000 -0.00348 -0.00155 2.15275 A30 2.13067 0.00088 0.00000 0.01576 0.01719 2.14786 A31 1.88333 0.00727 0.00000 0.06402 0.06137 1.94469 A32 1.92686 -0.00197 0.00000 -0.03291 -0.03171 1.89515 A33 1.96235 -0.00332 0.00000 -0.02446 -0.02552 1.93683 A34 1.87140 -0.00384 0.00000 -0.02918 -0.02838 1.84302 A35 1.95942 0.00073 0.00000 0.01920 0.02038 1.97980 A36 1.85868 0.00082 0.00000 -0.00001 -0.00073 1.85795 A37 2.06502 -0.00398 0.00000 0.01494 0.00913 2.07415 A38 2.11485 -0.00045 0.00000 -0.03517 -0.03436 2.08049 A39 2.09947 0.00419 0.00000 0.02826 0.02907 2.12854 A40 2.21016 -0.02131 0.00000 0.01835 0.02093 2.23109 A41 2.09921 0.01171 0.00000 -0.08886 -0.08777 2.01144 A42 1.90873 0.01144 0.00000 0.06288 0.05942 1.96815 A43 1.97580 0.00042 0.00000 0.04410 0.04078 2.01657 A44 1.85623 -0.00120 0.00000 -0.03360 -0.03124 1.82498 A45 1.93789 0.00129 0.00000 0.00338 0.00246 1.94036 A46 1.93187 -0.00215 0.00000 -0.02421 -0.02444 1.90743 A47 1.90657 0.00127 0.00000 0.00691 0.00854 1.91511 A48 1.85111 0.00025 0.00000 -0.00078 -0.00121 1.84990 A49 1.98052 -0.00290 0.00000 -0.01690 -0.01886 1.96166 A50 1.90656 0.00049 0.00000 -0.00183 -0.00027 1.90628 A51 1.90491 0.00116 0.00000 0.01171 0.01136 1.91627 A52 1.91594 0.00160 0.00000 0.01001 0.00948 1.92542 A53 1.89482 0.00036 0.00000 0.00089 0.00260 1.89742 A54 1.85698 -0.00058 0.00000 -0.00298 -0.00332 1.85366 A55 1.90826 -0.00341 0.00000 -0.03371 -0.03377 1.87450 A56 1.92227 0.00155 0.00000 0.02042 0.01962 1.94190 A57 1.91944 0.00061 0.00000 0.00193 0.00245 1.92188 A58 1.93712 0.00196 0.00000 0.01781 0.01831 1.95543 A59 1.92000 -0.00023 0.00000 -0.00617 -0.00670 1.91330 A60 1.85633 -0.00036 0.00000 0.00096 0.00092 1.85725 D1 -0.92436 0.00168 0.00000 0.03141 0.03181 -0.89255 D2 1.18246 0.00162 0.00000 0.02502 0.02540 1.20785 D3 -3.07641 0.00147 0.00000 0.02003 0.02053 -3.05588 D4 1.17753 0.00027 0.00000 0.01684 0.01663 1.19416 D5 -2.99884 0.00021 0.00000 0.01046 0.01021 -2.98862 D6 -0.97452 0.00006 0.00000 0.00546 0.00535 -0.96918 D7 -3.05119 0.00078 0.00000 0.03594 0.03555 -3.01564 D8 -0.94437 0.00072 0.00000 0.02955 0.02914 -0.91524 D9 1.07994 0.00057 0.00000 0.02456 0.02427 1.10421 D10 1.22672 -0.00135 0.00000 0.07251 0.07070 1.29743 D11 -1.75970 0.00420 0.00000 0.08798 0.08671 -1.67299 D12 -0.82922 -0.00117 0.00000 0.08318 0.08246 -0.74676 D13 2.46755 0.00439 0.00000 0.09866 0.09847 2.56602 D14 -2.97284 -0.00285 0.00000 0.04086 0.03969 -2.93315 D15 0.32393 0.00270 0.00000 0.05633 0.05570 0.37962 D16 0.86833 0.00048 0.00000 -0.02779 -0.02786 0.84047 D17 3.00916 0.00081 0.00000 -0.02030 -0.02062 2.98854 D18 -1.24549 0.00062 0.00000 -0.01907 -0.01911 -1.26460 D19 -1.23074 -0.00022 0.00000 -0.02356 -0.02348 -1.25422 D20 0.91009 0.00012 0.00000 -0.01606 -0.01624 0.89385 D21 2.93863 -0.00007 0.00000 -0.01484 -0.01473 2.92389 D22 3.00894 -0.00014 0.00000 -0.02400 -0.02398 2.98496 D23 -1.13342 0.00019 0.00000 -0.01650 -0.01674 -1.15016 D24 0.89512 0.00000 0.00000 -0.01528 -0.01524 0.87988 D25 -0.88446 0.00209 0.00000 -0.00090 -0.00107 -0.88554 D26 1.24367 0.00123 0.00000 0.01020 0.00946 1.25313 D27 -2.98932 0.00196 0.00000 0.01832 0.01754 -2.97177 D28 -3.02799 0.00070 0.00000 -0.01332 -0.01294 -3.04093 D29 -0.89986 -0.00017 0.00000 -0.00222 -0.00240 -0.90227 D30 1.15034 0.00057 0.00000 0.00590 0.00568 1.15602 D31 1.23755 0.00099 0.00000 -0.00869 -0.00862 1.22893 D32 -2.91750 0.00012 0.00000 0.00241 0.00191 -2.91559 D33 -0.86730 0.00086 0.00000 0.01053 0.01000 -0.85730 D34 1.05357 0.00204 0.00000 0.07149 0.06983 1.12339 D35 -1.96982 0.00487 0.00000 0.10979 0.10641 -1.86341 D36 -1.07398 0.00204 0.00000 0.06711 0.06744 -1.00654 D37 2.18582 0.00486 0.00000 0.10540 0.10403 2.28984 D38 3.12928 0.00018 0.00000 0.03464 0.03436 -3.11954 D39 0.10589 0.00300 0.00000 0.07294 0.07094 0.17684 D40 -1.37597 -0.00383 0.00000 -0.15819 -0.15762 -1.53358 D41 1.61281 -0.00943 0.00000 -0.17530 -0.17543 1.43738 D42 1.64435 -0.00436 0.00000 -0.20698 -0.20851 1.43584 D43 -1.65006 -0.00996 0.00000 -0.22409 -0.22632 -1.87638 D44 -3.03911 -0.00552 0.00000 0.01052 0.00930 -3.02981 D45 -0.31902 0.00331 0.00000 -0.00082 -0.00171 -0.32073 D46 0.24578 -0.00401 0.00000 0.06626 0.06715 0.31293 D47 2.96586 0.00481 0.00000 0.05492 0.05615 3.02201 D48 -1.07660 0.00882 0.00000 0.09658 0.09836 -0.97823 D49 1.97114 0.00603 0.00000 0.19597 0.19625 2.16739 D50 0.96340 0.00735 0.00000 0.08059 0.08103 1.04443 D51 -2.27206 0.00455 0.00000 0.17998 0.17892 -2.09314 D52 3.03631 0.00489 0.00000 0.04244 0.04442 3.08074 D53 -0.19914 0.00209 0.00000 0.14183 0.14231 -0.05683 D54 0.94126 0.00153 0.00000 0.02080 0.02016 0.96142 D55 -1.19166 0.00032 0.00000 0.00749 0.00722 -1.18444 D56 3.05115 -0.00053 0.00000 -0.00696 -0.00730 3.04385 D57 -1.13441 0.00206 0.00000 0.04124 0.04144 -1.09297 D58 3.01585 0.00084 0.00000 0.02793 0.02850 3.04435 D59 0.97547 0.00000 0.00000 0.01348 0.01399 0.98946 D60 3.11330 0.00302 0.00000 0.04855 0.04886 -3.12102 D61 0.98037 0.00180 0.00000 0.03524 0.03593 1.01630 D62 -1.06000 0.00095 0.00000 0.02079 0.02141 -1.03859 D63 -2.52285 -0.00477 0.00000 -0.23791 -0.23574 -2.75859 D64 1.00261 -0.01386 0.00000 -0.19781 -0.19590 0.80671 D65 0.71174 -0.00174 0.00000 -0.33286 -0.33288 0.37886 D66 -2.04598 -0.01083 0.00000 -0.29277 -0.29304 -2.33902 D67 2.66601 0.00368 0.00000 0.12691 0.12898 2.79499 D68 -1.49205 0.00044 0.00000 0.10059 0.10101 -1.39104 D69 0.51411 0.00070 0.00000 0.08252 0.08359 0.59771 D70 -0.83102 0.00362 0.00000 0.11438 0.11720 -0.71383 D71 1.29410 0.00037 0.00000 0.08806 0.08923 1.38333 D72 -2.98292 0.00064 0.00000 0.06999 0.07181 -2.91111 D73 0.83438 -0.00321 0.00000 -0.03531 -0.03407 0.80030 D74 2.97828 -0.00280 0.00000 -0.03548 -0.03506 2.94322 D75 -1.28115 -0.00257 0.00000 -0.03355 -0.03282 -1.31397 D76 -1.24777 -0.00045 0.00000 -0.00499 -0.00353 -1.25130 D77 0.89613 -0.00003 0.00000 -0.00516 -0.00451 0.89162 D78 2.91989 0.00019 0.00000 -0.00323 -0.00228 2.91761 D79 3.00344 -0.00027 0.00000 0.00582 0.00698 3.01042 D80 -1.13585 0.00015 0.00000 0.00565 0.00600 -1.12985 D81 0.88791 0.00037 0.00000 0.00759 0.00824 0.89614 D82 -0.88638 -0.00160 0.00000 -0.02356 -0.02181 -0.90819 D83 1.23761 -0.00065 0.00000 -0.00892 -0.00831 1.22931 D84 -2.99592 -0.00005 0.00000 -0.00071 -0.00019 -2.99611 D85 -3.02510 -0.00139 0.00000 -0.01674 -0.01520 -3.04029 D86 -0.90110 -0.00045 0.00000 -0.00210 -0.00169 -0.90280 D87 1.14854 0.00016 0.00000 0.00611 0.00643 1.15497 D88 1.23480 -0.00177 0.00000 -0.01917 -0.01795 1.21686 D89 -2.92439 -0.00083 0.00000 -0.00452 -0.00445 -2.92883 D90 -0.87474 -0.00022 0.00000 0.00369 0.00368 -0.87106 Item Value Threshold Converged? Maximum Force 0.027889 0.000450 NO RMS Force 0.004712 0.000300 NO Maximum Displacement 0.507315 0.001800 NO RMS Displacement 0.114712 0.001200 NO Predicted change in Energy=-3.466018D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.420313 -1.521091 -0.018968 2 6 0 3.309037 -0.305325 -0.491911 3 6 0 2.499544 0.989784 -0.719113 4 6 0 1.520764 1.360342 0.445567 5 6 0 0.760778 0.074618 0.655332 6 6 0 1.741491 -0.833500 1.092965 7 1 0 3.187659 1.834859 -0.892917 8 1 0 4.070983 -0.113474 0.288743 9 1 0 3.853415 -0.593984 -1.404776 10 1 0 1.743479 -1.857873 -0.826116 11 1 0 3.047375 -2.383276 0.253830 12 1 0 2.044847 1.714861 1.348243 13 1 0 0.868321 2.192322 0.115337 14 1 0 2.071812 -0.892598 2.113309 15 1 0 1.897571 0.875520 -1.642625 16 6 0 -2.580496 -1.429654 -0.380925 17 6 0 -1.400236 -1.186807 0.505248 18 6 0 -0.602430 -0.118381 0.254559 19 6 0 -1.397134 1.168484 -0.003511 20 6 0 -2.653019 1.007190 -0.862189 21 6 0 -3.509131 -0.201577 -0.430327 22 1 0 -1.205634 -1.866058 1.320929 23 1 0 -2.217314 -1.572960 -1.424959 24 1 0 -3.099328 -2.360339 -0.100491 25 1 0 -1.687484 1.525259 1.008166 26 1 0 -0.749577 1.959944 -0.432372 27 1 0 -3.249518 1.937379 -0.813311 28 1 0 -2.367236 0.878813 -1.924036 29 1 0 -4.001511 -0.033563 0.541092 30 1 0 -4.317340 -0.365615 -1.165786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578478 0.000000 3 C 2.607867 1.544088 0.000000 4 C 3.054118 2.617486 1.565823 0.000000 5 C 2.398963 2.820310 2.397903 1.508200 0.000000 6 C 1.473084 2.290852 2.680044 2.297996 1.406413 7 H 3.551761 2.180808 1.103567 2.189804 3.374207 8 H 2.191068 1.107604 2.168495 2.949634 3.335749 9 H 2.198584 1.101359 2.193494 3.561518 3.775642 10 H 1.105901 2.230039 2.948260 3.467519 2.625816 11 H 1.100450 2.223169 3.553065 4.047466 3.380972 12 H 3.532934 3.010896 2.237509 1.102347 2.195303 13 H 4.026928 3.544585 2.191642 1.107667 2.188112 14 H 2.250125 2.943262 3.427672 2.856703 2.186324 15 H 2.941643 2.170432 1.108288 2.176598 2.685954 16 C 5.014725 5.996919 5.636920 5.028668 3.807988 17 C 3.870807 4.893730 4.630863 3.876051 2.506731 18 C 3.343559 3.986444 3.434867 2.594428 1.433947 19 C 4.669792 4.955673 3.965869 2.958481 2.507429 20 C 5.730787 6.116037 5.154579 4.388098 3.850529 21 C 6.088402 6.819236 6.132448 5.339160 4.414415 22 H 3.880956 5.109260 5.103523 4.313834 2.841833 23 H 4.846348 5.746132 5.414298 5.106501 3.988879 24 H 5.583675 6.741175 6.553883 5.957088 4.626089 25 H 5.216249 5.528698 4.560859 3.261376 2.867550 26 H 4.726173 4.648370 3.402973 2.506941 2.649288 27 H 6.688720 6.938852 5.827394 4.967226 4.659320 28 H 5.684140 5.972708 5.014948 4.578585 4.133321 29 H 6.615606 7.388171 6.700677 5.696281 4.764887 30 H 6.931543 7.656329 6.964663 6.297527 5.412722 6 7 8 9 10 6 C 0.000000 7 H 3.627019 0.000000 8 H 2.567439 2.443887 0.000000 9 H 3.279679 2.569923 1.773761 0.000000 10 H 2.175366 3.965651 3.114982 2.526676 0.000000 11 H 2.193465 4.373485 2.490179 2.569482 1.772703 12 H 2.579018 2.518574 2.927555 4.022536 4.193220 13 H 3.297541 2.554150 3.950166 4.357181 4.249272 14 H 1.074108 4.209695 2.816516 3.954769 3.111235 15 H 3.229328 1.773900 3.071157 2.457913 2.856898 16 C 4.605141 6.647616 6.813440 6.568243 4.367874 17 C 3.215693 5.668696 5.579709 5.621430 3.479339 18 C 2.590035 4.415497 4.673540 4.778508 3.113997 19 C 3.880871 4.717565 5.623978 5.712976 4.438351 20 C 5.149998 5.899110 6.913229 6.722487 5.247769 21 C 5.503523 7.014845 7.614653 7.437110 5.521763 22 H 3.131084 6.156210 5.655055 5.885712 3.647895 23 H 4.749619 6.411710 6.679038 6.149191 4.015927 24 H 5.214317 7.599594 7.524178 7.291214 4.922579 25 H 4.162788 5.241850 6.030171 6.404299 5.155743 26 H 4.041707 3.966053 5.296874 5.353097 4.576690 27 H 6.018457 6.438485 7.681813 7.563681 6.271692 28 H 5.377355 5.730104 6.879803 6.413677 5.058938 29 H 5.824649 7.565153 8.076833 8.111740 6.180799 30 H 6.483078 7.825698 8.517229 8.177439 6.251059 11 12 13 14 15 11 H 0.000000 12 H 4.358616 0.000000 13 H 5.069868 1.769813 0.000000 14 H 2.575172 2.717517 3.867430 0.000000 15 H 3.941870 3.109899 2.425645 4.154954 0.000000 16 C 5.743278 5.854212 5.025865 5.305997 5.192186 17 C 4.612591 4.582457 4.088630 3.837647 4.443206 18 C 4.295443 3.400734 2.742597 3.347526 3.291982 19 C 5.695163 3.738047 2.488906 4.556596 3.691558 20 C 6.725716 5.239919 3.841865 5.898034 4.618905 21 C 6.943749 6.138625 5.019022 6.172075 5.644664 22 H 4.415235 4.836254 4.714360 3.509578 5.092031 23 H 5.584971 6.055281 5.105977 5.601682 4.793194 24 H 6.156950 6.720760 6.042809 5.813421 6.149631 25 H 6.185836 3.752585 2.788235 4.604311 4.505716 26 H 5.809585 3.322568 1.723827 4.751602 3.106136 27 H 7.710883 5.722947 4.228945 6.700031 5.320510 28 H 6.685981 5.556371 4.043906 6.256452 4.274083 29 H 7.435757 6.345622 5.371321 6.332066 6.355645 30 H 7.766936 7.150255 5.922448 7.200794 6.355542 16 17 18 19 20 16 C 0.000000 17 C 1.495758 0.000000 18 C 2.456832 1.356788 0.000000 19 C 2.879775 2.409614 1.534332 0.000000 20 C 2.484971 2.872799 2.592094 1.529899 0.000000 21 C 1.540446 2.508668 2.987457 2.553384 1.542904 22 H 2.230920 1.079161 2.134333 3.316513 3.887992 23 H 1.114650 2.131298 2.746713 3.195109 2.676513 24 H 1.101819 2.151978 3.374454 3.919115 3.481326 25 H 3.385049 2.773219 2.108749 1.111343 2.167690 26 H 3.852828 3.347316 2.193846 1.108900 2.171536 27 H 3.459979 3.862509 3.517608 2.162938 1.106097 28 H 2.784903 3.332160 2.975771 2.171042 1.107100 29 H 2.195101 2.845679 3.412192 2.919639 2.206988 30 H 2.182845 3.460666 3.984854 3.497420 2.178699 21 22 23 24 25 21 C 0.000000 22 H 3.338187 0.000000 23 H 2.130440 2.940971 0.000000 24 H 2.221932 2.418849 1.775424 0.000000 25 H 2.893030 3.439627 3.974894 4.280222 0.000000 26 H 3.505326 4.233242 3.952327 4.929129 1.773068 27 H 2.188426 4.816490 3.709722 4.359019 2.434660 28 H 2.168486 4.406068 2.506540 3.788585 3.078598 29 H 1.101963 3.432654 3.068951 2.576713 2.828923 30 H 1.104994 4.256501 2.436178 2.568527 3.900976 26 27 28 29 30 26 H 0.000000 27 H 2.528898 0.000000 28 H 2.451678 1.769942 0.000000 29 H 3.936594 2.506893 3.095180 0.000000 30 H 4.321464 2.562862 2.434430 1.767325 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 2.406493 -1.423821 -0.393739 2 6 0 3.267188 -0.135744 -0.696480 3 6 0 2.448673 1.172239 -0.637999 4 6 0 1.545986 1.320889 0.632774 5 6 0 0.797055 0.011995 0.656578 6 6 0 1.800750 -0.951292 0.863149 7 1 0 3.126893 2.040543 -0.700670 8 1 0 4.077175 -0.079750 0.056895 9 1 0 3.752370 -0.252383 -1.678308 10 1 0 1.679378 -1.616976 -1.204302 11 1 0 3.047017 -2.315507 -0.318810 12 1 0 2.126697 1.513171 1.549819 13 1 0 0.876440 2.192881 0.497636 14 1 0 2.194307 -1.188603 1.833975 15 1 0 1.789592 1.219411 -1.527768 16 6 0 -2.606899 -1.311540 -0.421443 17 6 0 -1.372656 -1.220652 0.418602 18 6 0 -0.589160 -0.117948 0.313469 19 6 0 -1.394877 1.187552 0.339246 20 6 0 -2.702639 1.171366 -0.454533 21 6 0 -3.533346 -0.102224 -0.192914 22 1 0 -1.129142 -2.032803 1.086210 23 1 0 -2.310379 -1.263301 -1.494847 24 1 0 -3.109717 -2.281663 -0.279887 25 1 0 -1.620139 1.355739 1.414446 26 1 0 -0.773298 2.048242 0.019072 27 1 0 -3.292275 2.072859 -0.203352 28 1 0 -2.484443 1.236817 -1.537943 29 1 0 -3.963297 -0.114294 0.821639 30 1 0 -4.386590 -0.139302 -0.894064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9872029 0.5515723 0.4846679 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 407.6778255021 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.010267 -0.006958 -0.002307 Ang= -1.45 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) = 0.105661932753 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 1.0024 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 0.004813957 -0.002704468 -0.001540315 2 6 0.000084531 -0.001494956 0.000271615 3 6 0.001149269 0.001562385 -0.001109631 4 6 -0.003675050 0.003826232 0.000817973 5 6 0.005200364 0.004623594 0.018566332 6 6 -0.033646657 -0.019034692 -0.000656223 7 1 0.000139542 -0.000325423 0.000493338 8 1 0.001102806 -0.000686489 -0.001067675 9 1 -0.001183279 0.000532894 -0.000715355 10 1 0.000283704 0.001125536 -0.000097045 11 1 -0.000245952 0.000403184 0.000762815 12 1 0.002398677 -0.001408255 -0.001120168 13 1 0.000175672 0.000915099 0.001118852 14 1 0.013173093 0.011908342 -0.003421717 15 1 0.000367867 0.000300354 0.000004000 16 6 -0.007241711 0.003302540 0.003716786 17 6 0.011548982 -0.009830455 -0.004321253 18 6 -0.005528674 0.020043613 0.007160678 19 6 0.005949348 -0.001114398 -0.011866799 20 6 -0.003700406 -0.000842764 0.000204723 21 6 0.003596298 0.000059833 -0.002028435 22 1 0.005560808 -0.009599993 -0.007352277 23 1 0.002267557 -0.005303280 0.001193877 24 1 -0.003159693 0.001928915 0.000810655 25 1 0.000115609 0.001065424 0.000283141 26 1 -0.000603636 0.000033731 -0.001326620 27 1 -0.000699846 -0.000602266 -0.000193580 28 1 0.000652503 0.000482308 -0.000062409 29 1 0.001893471 0.000822846 0.000575409 30 1 -0.000789155 0.000010608 0.000899306 ------------------------------------------------------------------- Cartesian Forces: Max 0.033646657 RMS 0.006287925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018440866 RMS 0.003355987 Search for a saddle point. Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09308 -0.00067 0.00278 0.00311 0.00356 Eigenvalues --- 0.00427 0.00643 0.00881 0.01113 0.01631 Eigenvalues --- 0.02465 0.02513 0.02843 0.03067 0.03090 Eigenvalues --- 0.03101 0.03147 0.03199 0.03375 0.03393 Eigenvalues --- 0.03469 0.03540 0.04212 0.04469 0.04535 Eigenvalues --- 0.04631 0.04936 0.05662 0.05964 0.06032 Eigenvalues --- 0.06579 0.06588 0.06663 0.06720 0.07023 Eigenvalues --- 0.07097 0.07144 0.07179 0.07238 0.07255 Eigenvalues --- 0.07820 0.08526 0.08773 0.09507 0.09525 Eigenvalues --- 0.09603 0.11589 0.12013 0.12181 0.13274 Eigenvalues --- 0.13916 0.16217 0.16301 0.24337 0.24450 Eigenvalues --- 0.24542 0.24637 0.25218 0.25385 0.25398 Eigenvalues --- 0.25406 0.25436 0.25452 0.25557 0.25566 Eigenvalues --- 0.26219 0.26256 0.26901 0.26950 0.27497 Eigenvalues --- 0.27522 0.30451 0.30628 0.34396 0.34446 Eigenvalues --- 0.35135 0.35765 0.38197 0.38956 0.42522 Eigenvalues --- 0.43131 0.43424 0.54000 0.57213 Eigenvectors required to have negative eigenvalues: A27 A40 A26 A41 D41 1 -0.48277 -0.45489 0.34496 0.31204 -0.15053 A42 A25 D43 D48 D67 1 0.14598 0.13264 -0.13059 0.13058 0.12906 RFO step: Lambda0=1.362249558D-02 Lambda=-1.67371521D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.17702029 RMS(Int)= 0.01121960 Iteration 2 RMS(Cart)= 0.02385047 RMS(Int)= 0.00286192 Iteration 3 RMS(Cart)= 0.00027573 RMS(Int)= 0.00285754 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00285754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98289 0.00163 0.00000 0.00083 -0.00007 2.98282 R2 2.78372 0.00291 0.00000 -0.00089 0.00173 2.78546 R3 2.08985 -0.00045 0.00000 0.00076 0.00076 2.09061 R4 2.07955 -0.00027 0.00000 -0.00175 -0.00175 2.07780 R5 2.91790 0.00172 0.00000 -0.00114 -0.00049 2.91741 R6 2.09307 -0.00011 0.00000 0.00035 0.00035 2.09342 R7 2.08127 -0.00013 0.00000 -0.00131 -0.00131 2.07995 R8 2.95898 0.00265 0.00000 0.00110 -0.00101 2.95797 R9 2.08544 -0.00024 0.00000 -0.00091 -0.00091 2.08453 R10 2.09436 -0.00023 0.00000 -0.00112 -0.00112 2.09324 R11 2.85009 0.00145 0.00000 0.03551 0.03719 2.88727 R12 2.08313 -0.00023 0.00000 -0.00237 -0.00237 2.08077 R13 2.09319 0.00025 0.00000 -0.00134 -0.00134 2.09185 R14 2.65773 -0.00707 0.00000 -0.06141 -0.06338 2.59435 R15 2.70977 -0.00600 0.00000 0.03025 0.03025 2.74001 R16 2.02977 0.00015 0.00000 -0.00226 -0.00226 2.02751 R17 2.82657 0.00100 0.00000 -0.01386 -0.01335 2.81322 R18 2.91102 -0.00042 0.00000 -0.00277 -0.00276 2.90826 R19 2.10638 0.00030 0.00000 0.00372 0.00372 2.11010 R20 2.08214 0.00006 0.00000 0.00190 0.00190 2.08404 R21 2.56396 0.00365 0.00000 -0.02582 -0.02554 2.53841 R22 2.03932 0.00149 0.00000 0.00064 0.00064 2.03996 R23 2.89947 -0.00163 0.00000 0.01373 0.01368 2.91315 R24 2.89109 0.00169 0.00000 0.00212 0.00161 2.89270 R25 2.10013 0.00057 0.00000 0.00183 0.00183 2.10197 R26 2.09552 0.00018 0.00000 0.00082 0.00082 2.09634 R27 2.91567 0.00201 0.00000 -0.00994 -0.01013 2.90553 R28 2.09022 -0.00014 0.00000 0.00053 0.00053 2.09075 R29 2.09212 0.00017 0.00000 -0.00083 -0.00083 2.09128 R30 2.08241 -0.00021 0.00000 0.00184 0.00184 2.08424 R31 2.08814 -0.00002 0.00000 0.00003 0.00003 2.08817 A1 1.69724 -0.00016 0.00000 0.00690 0.01114 1.70838 A2 1.93956 0.00007 0.00000 -0.00386 -0.00714 1.93241 A3 1.93574 -0.00028 0.00000 -0.00290 -0.00220 1.93354 A4 1.99439 -0.00108 0.00000 -0.01328 -0.01375 1.98064 A5 2.02770 0.00089 0.00000 0.00611 0.00421 2.03191 A6 1.86615 0.00047 0.00000 0.00623 0.00692 1.87306 A7 1.97680 0.00060 0.00000 0.00099 0.00065 1.97745 A8 1.88552 0.00028 0.00000 -0.00376 -0.00420 1.88132 A9 1.90156 -0.00039 0.00000 0.00468 0.00532 1.90688 A10 1.89555 -0.00028 0.00000 -0.00285 -0.00218 1.89336 A11 1.93585 -0.00023 0.00000 0.00131 0.00082 1.93666 A12 1.86456 0.00000 0.00000 -0.00067 -0.00072 1.86385 A13 2.00067 0.00112 0.00000 -0.00596 -0.00996 1.99070 A14 1.91620 0.00055 0.00000 -0.00212 -0.00233 1.91386 A15 1.89746 -0.00135 0.00000 0.00554 0.00811 1.90557 A16 1.90254 -0.00061 0.00000 0.00200 0.00380 1.90633 A17 1.88040 0.00002 0.00000 0.00000 0.00064 1.88104 A18 1.86126 0.00020 0.00000 0.00108 0.00048 1.86174 A19 1.78922 -0.00355 0.00000 0.00686 0.00922 1.79844 A20 1.96927 0.00096 0.00000 -0.01222 -0.01618 1.95309 A21 1.90095 -0.00011 0.00000 -0.00258 -0.00003 1.90093 A22 1.98214 0.00000 0.00000 0.00566 0.00663 1.98877 A23 1.96597 0.00294 0.00000 0.00149 -0.00076 1.96521 A24 1.85731 -0.00019 0.00000 0.00024 0.00049 1.85780 A25 1.81558 0.00548 0.00000 -0.03188 -0.03227 1.78331 A26 2.15905 0.01002 0.00000 -0.14790 -0.14477 2.01428 A27 2.29559 -0.01597 0.00000 0.15403 0.13994 2.43553 A28 1.96909 0.00016 0.00000 0.04224 0.03860 2.00769 A29 2.15275 -0.00260 0.00000 -0.02363 -0.02148 2.13127 A30 2.14786 0.00126 0.00000 -0.01328 -0.01226 2.13560 A31 1.94469 0.00100 0.00000 0.00090 0.00134 1.94604 A32 1.89515 -0.00105 0.00000 -0.01109 -0.01093 1.88422 A33 1.93683 -0.00013 0.00000 0.00993 0.00949 1.94632 A34 1.84302 -0.00069 0.00000 0.01705 0.01677 1.85979 A35 1.97980 0.00111 0.00000 -0.00800 -0.00794 1.97185 A36 1.85795 -0.00045 0.00000 -0.00944 -0.00934 1.84862 A37 2.07415 -0.00178 0.00000 0.04610 0.04409 2.11824 A38 2.08049 -0.00173 0.00000 -0.04362 -0.04733 2.03315 A39 2.12854 0.00351 0.00000 -0.00302 -0.00699 2.12155 A40 2.23109 -0.01844 0.00000 0.12078 0.12117 2.35226 A41 2.01144 0.01320 0.00000 -0.09389 -0.09480 1.91664 A42 1.96815 0.00666 0.00000 -0.01014 -0.01020 1.95795 A43 2.01657 -0.00178 0.00000 0.01165 0.01114 2.02772 A44 1.82498 0.00038 0.00000 -0.00161 -0.00148 1.82350 A45 1.94036 0.00156 0.00000 0.00709 0.00734 1.94769 A46 1.90743 -0.00217 0.00000 -0.00456 -0.00440 1.90302 A47 1.91511 0.00202 0.00000 -0.01111 -0.01107 1.90404 A48 1.84990 -0.00011 0.00000 -0.00231 -0.00243 1.84748 A49 1.96166 -0.00077 0.00000 -0.00598 -0.00621 1.95545 A50 1.90628 -0.00024 0.00000 -0.00370 -0.00348 1.90281 A51 1.91627 0.00081 0.00000 0.00417 0.00408 1.92035 A52 1.92542 0.00016 0.00000 0.00015 0.00022 1.92565 A53 1.89742 0.00023 0.00000 0.00563 0.00566 1.90308 A54 1.85366 -0.00015 0.00000 0.00017 0.00014 1.85380 A55 1.87450 0.00179 0.00000 -0.00420 -0.00466 1.86983 A56 1.94190 0.00036 0.00000 0.00036 0.00028 1.94217 A57 1.92188 -0.00130 0.00000 0.00224 0.00256 1.92444 A58 1.95543 -0.00061 0.00000 -0.00601 -0.00558 1.94986 A59 1.91330 -0.00088 0.00000 0.00866 0.00850 1.92180 A60 1.85725 0.00053 0.00000 -0.00065 -0.00071 1.85654 D1 -0.89255 0.00150 0.00000 0.04616 0.04546 -0.84709 D2 1.20785 0.00172 0.00000 0.04061 0.04024 1.24809 D3 -3.05588 0.00167 0.00000 0.04026 0.03992 -3.01596 D4 1.19416 0.00023 0.00000 0.03328 0.03299 1.22715 D5 -2.98862 0.00045 0.00000 0.02772 0.02778 -2.96085 D6 -0.96918 0.00039 0.00000 0.02738 0.02746 -0.94172 D7 -3.01564 0.00068 0.00000 0.03670 0.03560 -2.98003 D8 -0.91524 0.00090 0.00000 0.03114 0.03039 -0.88485 D9 1.10421 0.00084 0.00000 0.03079 0.03007 1.13428 D10 1.29743 -0.00302 0.00000 -0.00370 -0.00669 1.29073 D11 -1.67299 0.00428 0.00000 -0.03650 -0.04012 -1.71311 D12 -0.74676 -0.00260 0.00000 0.00179 0.00042 -0.74634 D13 2.56602 0.00470 0.00000 -0.03101 -0.03301 2.53300 D14 -2.93315 -0.00309 0.00000 -0.00040 -0.00058 -2.93373 D15 0.37962 0.00421 0.00000 -0.03321 -0.03401 0.34561 D16 0.84047 0.00012 0.00000 -0.01003 -0.01040 0.83007 D17 2.98854 0.00055 0.00000 -0.01338 -0.01440 2.97414 D18 -1.26460 0.00034 0.00000 -0.01012 -0.01050 -1.27510 D19 -1.25422 -0.00043 0.00000 -0.00394 -0.00403 -1.25824 D20 0.89385 0.00001 0.00000 -0.00730 -0.00802 0.88583 D21 2.92389 -0.00021 0.00000 -0.00404 -0.00412 2.91977 D22 2.98496 -0.00012 0.00000 -0.00216 -0.00231 2.98264 D23 -1.15016 0.00031 0.00000 -0.00552 -0.00630 -1.15647 D24 0.87988 0.00010 0.00000 -0.00226 -0.00241 0.87748 D25 -0.88554 0.00274 0.00000 -0.02208 -0.02439 -0.90993 D26 1.25313 0.00098 0.00000 -0.01733 -0.01918 1.23395 D27 -2.97177 0.00126 0.00000 -0.02620 -0.02833 -3.00010 D28 -3.04093 0.00169 0.00000 -0.01658 -0.01717 -3.05810 D29 -0.90227 -0.00007 0.00000 -0.01183 -0.01196 -0.91422 D30 1.15602 0.00021 0.00000 -0.02070 -0.02111 1.13491 D31 1.22893 0.00176 0.00000 -0.01888 -0.02005 1.20888 D32 -2.91559 0.00000 0.00000 -0.01413 -0.01484 -2.93043 D33 -0.85730 0.00027 0.00000 -0.02300 -0.02399 -0.88130 D34 1.12339 0.00008 0.00000 0.00837 0.01378 1.13718 D35 -1.86341 0.00465 0.00000 0.14249 0.12701 -1.73640 D36 -1.00654 0.00123 0.00000 0.01571 0.02385 -0.98268 D37 2.28984 0.00580 0.00000 0.14982 0.13708 2.42692 D38 -3.11954 -0.00075 0.00000 0.01001 0.01878 -3.10076 D39 0.17684 0.00381 0.00000 0.14412 0.13200 0.30884 D40 -1.53358 -0.00023 0.00000 0.00167 0.00489 -1.52869 D41 1.43738 -0.00794 0.00000 0.03317 0.03739 1.47477 D42 1.43584 -0.00170 0.00000 -0.18866 -0.20049 1.23535 D43 -1.87638 -0.00941 0.00000 -0.15716 -0.16799 -2.04437 D44 -3.02981 -0.00558 0.00000 -0.14512 -0.14693 3.10644 D45 -0.32073 0.00110 0.00000 -0.10715 -0.10986 -0.43059 D46 0.31293 -0.00278 0.00000 0.05958 0.06229 0.37522 D47 3.02201 0.00390 0.00000 0.09754 0.09936 3.12137 D48 -0.97823 0.00815 0.00000 0.04290 0.04395 -0.93428 D49 2.16739 0.00683 0.00000 0.19148 0.19093 2.35832 D50 1.04443 0.00724 0.00000 0.05745 0.05847 1.10290 D51 -2.09314 0.00593 0.00000 0.20602 0.20545 -1.88769 D52 3.08074 0.00599 0.00000 0.04501 0.04597 3.12670 D53 -0.05683 0.00467 0.00000 0.19359 0.19295 0.13612 D54 0.96142 0.00056 0.00000 -0.00769 -0.00712 0.95431 D55 -1.18444 -0.00010 0.00000 0.00235 0.00270 -1.18174 D56 3.04385 -0.00016 0.00000 0.00151 0.00179 3.04564 D57 -1.09297 0.00170 0.00000 -0.00497 -0.00470 -1.09767 D58 3.04435 0.00104 0.00000 0.00507 0.00512 3.04947 D59 0.98946 0.00098 0.00000 0.00424 0.00420 0.99366 D60 -3.12102 0.00210 0.00000 0.00007 0.00044 -3.12058 D61 1.01630 0.00144 0.00000 0.01011 0.01027 1.02657 D62 -1.03859 0.00138 0.00000 0.00928 0.00935 -1.02924 D63 -2.75859 -0.00006 0.00000 -0.05008 -0.04781 -2.80640 D64 0.80671 -0.00814 0.00000 -0.06912 -0.06940 0.73732 D65 0.37886 0.00128 0.00000 -0.20303 -0.20234 0.17652 D66 -2.33902 -0.00679 0.00000 -0.22207 -0.22393 -2.56295 D67 2.79499 0.00558 0.00000 -0.01832 -0.01744 2.77755 D68 -1.39104 0.00211 0.00000 -0.01842 -0.01754 -1.40858 D69 0.59771 0.00290 0.00000 -0.01874 -0.01782 0.57989 D70 -0.71383 0.00457 0.00000 0.05103 0.05000 -0.66383 D71 1.38333 0.00109 0.00000 0.05093 0.04990 1.43323 D72 -2.91111 0.00188 0.00000 0.05061 0.04961 -2.86149 D73 0.80030 -0.00185 0.00000 0.00578 0.00563 0.80593 D74 2.94322 -0.00234 0.00000 -0.00074 -0.00072 2.94250 D75 -1.31397 -0.00219 0.00000 -0.00029 -0.00025 -1.31422 D76 -1.25130 0.00038 0.00000 0.00363 0.00355 -1.24775 D77 0.89162 -0.00011 0.00000 -0.00289 -0.00280 0.88882 D78 2.91761 0.00003 0.00000 -0.00244 -0.00233 2.91528 D79 3.01042 0.00060 0.00000 0.01525 0.01502 3.02544 D80 -1.12985 0.00011 0.00000 0.00873 0.00867 -1.12118 D81 0.89614 0.00025 0.00000 0.00917 0.00914 0.90528 D82 -0.90819 -0.00224 0.00000 -0.02092 -0.02059 -0.92878 D83 1.22931 -0.00096 0.00000 -0.02711 -0.02684 1.20246 D84 -2.99611 -0.00125 0.00000 -0.02602 -0.02570 -3.02181 D85 -3.04029 -0.00152 0.00000 -0.01210 -0.01200 -3.05229 D86 -0.90280 -0.00023 0.00000 -0.01829 -0.01825 -0.92105 D87 1.15497 -0.00052 0.00000 -0.01720 -0.01711 1.13786 D88 1.21686 -0.00156 0.00000 -0.01565 -0.01558 1.20127 D89 -2.92883 -0.00027 0.00000 -0.02183 -0.02184 -2.95067 D90 -0.87106 -0.00056 0.00000 -0.02075 -0.02069 -0.89176 Item Value Threshold Converged? Maximum Force 0.018441 0.000450 NO RMS Force 0.003356 0.000300 NO Maximum Displacement 0.651815 0.001800 NO RMS Displacement 0.182936 0.001200 NO Predicted change in Energy=-4.987592D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.551825 -1.498113 0.140591 2 6 0 3.242083 -0.260107 -0.553931 3 6 0 2.272883 0.913211 -0.813501 4 6 0 1.384855 1.291891 0.418629 5 6 0 0.763745 -0.045114 0.819943 6 6 0 1.861773 -0.766553 1.218241 7 1 0 2.842733 1.800595 -1.136956 8 1 0 4.051908 0.094458 0.113648 9 1 0 3.721542 -0.588933 -1.488518 10 1 0 1.861870 -2.005371 -0.559807 11 1 0 3.302246 -2.238012 0.454228 12 1 0 1.973090 1.769229 1.217715 13 1 0 0.627777 2.034256 0.100695 14 1 0 2.265297 -0.697684 2.209991 15 1 0 1.596127 0.648131 -1.649400 16 6 0 -2.631726 -1.381674 -0.478673 17 6 0 -1.470603 -1.277603 0.447163 18 6 0 -0.592189 -0.265450 0.355986 19 6 0 -1.287632 1.088577 0.112247 20 6 0 -2.501030 1.066315 -0.820689 21 6 0 -3.462840 -0.086443 -0.488872 22 1 0 -1.291841 -2.124370 1.092414 23 1 0 -2.235549 -1.513728 -1.514262 24 1 0 -3.236641 -2.279743 -0.269447 25 1 0 -1.613129 1.419956 1.122931 26 1 0 -0.571112 1.857533 -0.242617 27 1 0 -3.026672 2.037418 -0.751897 28 1 0 -2.169161 0.968340 -1.871860 29 1 0 -3.970544 0.070964 0.477525 30 1 0 -4.259082 -0.148674 -1.252528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578441 0.000000 3 C 2.608176 1.543827 0.000000 4 C 3.036980 2.608422 1.565291 0.000000 5 C 2.402073 2.841815 2.421575 1.527878 0.000000 6 C 1.474001 2.302680 2.668069 2.259208 1.372873 7 H 3.549398 2.178506 1.103087 2.191810 3.399747 8 H 2.187980 1.107788 2.166770 2.939393 3.366058 9 H 2.202009 1.100664 2.193331 3.554549 3.791213 10 H 1.106303 2.225077 2.958279 3.472293 2.636703 11 H 1.099523 2.220836 3.549216 4.017197 3.374394 12 H 3.488646 2.977797 2.224518 1.101096 2.216433 13 H 4.022584 3.539383 2.190632 1.106957 2.204447 14 H 2.237231 2.963925 3.425865 2.818256 2.147729 15 H 2.953606 2.175803 1.107696 2.176190 2.696498 16 C 5.221709 5.980402 5.425293 4.907752 3.873245 17 C 4.040116 4.924114 4.516927 3.841452 2.578819 18 C 3.383884 3.940764 3.311432 2.517526 1.449953 19 C 4.629600 4.772951 3.683073 2.697664 2.448313 20 C 5.747320 5.900330 4.776372 4.084959 3.819123 21 C 6.210090 6.707487 5.831227 5.120889 4.424785 22 H 4.008981 5.171305 5.056349 4.391984 2.936492 23 H 5.065346 5.700724 5.167887 4.971407 4.074446 24 H 5.855375 6.792181 6.391072 5.881177 4.709929 25 H 5.179475 5.404402 4.371230 3.082264 2.808516 26 H 4.599994 4.372845 3.050567 2.140795 2.555571 27 H 6.664544 6.679454 5.417833 4.624663 4.601618 28 H 5.693949 5.703296 4.566719 4.240525 4.107899 29 H 6.716906 7.293524 6.430903 5.493126 4.748075 30 H 7.081682 7.534450 6.632263 6.059870 5.434580 6 7 8 9 10 6 C 0.000000 7 H 3.619320 0.000000 8 H 2.599645 2.436599 0.000000 9 H 3.288896 2.570164 1.772880 0.000000 10 H 2.167055 3.972477 3.107908 2.515389 0.000000 11 H 2.196331 4.365016 2.473541 2.582544 1.776815 12 H 2.538224 2.510326 2.888824 3.992707 4.173675 13 H 3.258249 2.548020 3.935436 4.356387 4.275259 14 H 1.072914 4.216264 2.866029 3.976362 3.089431 15 H 3.208623 1.773358 3.073394 2.464467 2.880782 16 C 4.842461 6.366308 6.870282 6.481685 4.537399 17 C 3.458391 5.530787 5.700168 5.583861 3.556546 18 C 2.648871 4.277395 4.664321 4.702671 3.144584 19 C 3.818833 4.373487 5.431294 5.519811 4.465819 20 C 5.152736 5.403239 6.690178 6.473503 5.342117 21 C 5.632787 6.613711 7.541033 7.270979 5.660376 22 H 3.435809 6.121286 5.868290 5.844039 3.562287 23 H 4.981254 6.075858 6.690925 6.028503 4.235746 24 H 5.522390 7.372959 7.675060 7.263697 5.114138 25 H 4.106684 5.010657 5.904933 6.270089 5.161405 26 H 3.865083 3.529508 4.960612 5.095523 4.576248 27 H 5.969975 5.886788 7.391249 7.278649 6.346565 28 H 5.367216 5.133402 6.588445 6.105116 5.178190 29 H 5.938520 7.212414 8.030734 7.966742 6.277283 30 H 6.629581 7.365378 8.426037 7.996242 6.433758 11 12 13 14 15 11 H 0.000000 12 H 4.290402 0.000000 13 H 5.052727 1.768570 0.000000 14 H 2.555500 2.675006 3.820223 0.000000 15 H 3.958019 3.101501 2.433490 4.141728 0.000000 16 C 6.067590 5.831832 4.756954 5.628286 4.833783 17 C 4.868524 4.662184 3.935943 4.171429 4.184359 18 C 4.366609 3.385728 2.615749 3.433568 3.105629 19 C 5.678920 3.509652 2.136173 4.496061 3.407853 20 C 6.798676 4.966581 3.402248 5.917313 4.200992 21 C 7.161360 5.992103 4.645224 6.361528 5.242096 22 H 4.639594 5.082872 4.686429 3.992198 4.852285 23 H 5.921716 5.996178 4.836829 5.898611 4.401550 24 H 6.578943 6.763662 5.803561 6.238738 5.816560 25 H 6.163506 3.604434 2.538502 4.550636 4.310552 26 H 5.679964 2.934848 1.259536 4.537581 2.852826 27 H 7.732351 5.380420 3.752589 6.652707 4.909776 28 H 6.754826 5.229259 3.584692 6.253125 3.785422 29 H 7.630556 6.225655 5.014088 6.517513 5.987049 30 H 8.028203 6.972835 5.520670 7.406618 5.922490 16 17 18 19 20 16 C 0.000000 17 C 1.488694 0.000000 18 C 2.470288 1.343271 0.000000 19 C 2.873660 2.396759 1.541571 0.000000 20 C 2.475219 2.857127 2.608033 1.530752 0.000000 21 C 1.538985 2.502804 2.997743 2.544317 1.537541 22 H 2.194358 1.079500 2.118354 3.359133 3.911850 23 H 1.116619 2.118510 2.785078 3.211865 2.684799 24 H 1.102826 2.153301 3.382553 3.910231 3.470028 25 H 3.384052 2.784564 2.114502 1.112314 2.165893 26 H 3.846338 3.333760 2.205862 1.109334 2.164434 27 H 3.452655 3.853370 3.529492 2.161320 1.106379 28 H 2.770830 3.303045 2.995392 2.174450 1.106659 29 H 2.194745 2.840644 3.397239 2.892574 2.198990 30 H 2.183444 3.455292 4.005878 3.496130 2.180237 21 22 23 24 25 21 C 0.000000 22 H 3.371476 0.000000 23 H 2.143550 2.838702 0.000000 24 H 2.215824 2.379297 1.771589 0.000000 25 H 2.878989 3.558989 3.993582 4.273439 0.000000 26 H 3.493103 4.261139 3.968984 4.921668 1.772567 27 H 2.184082 4.871510 3.717219 4.349106 2.427828 28 H 2.167678 4.372810 2.508574 3.775882 3.079270 29 H 1.102934 3.517532 3.080369 2.573403 2.791726 30 H 1.105009 4.266926 2.454906 2.559939 3.886448 26 27 28 29 30 26 H 0.000000 27 H 2.514259 0.000000 28 H 2.449256 1.769907 0.000000 29 H 3.907246 2.503860 3.093521 0.000000 30 H 4.318091 2.558997 2.449298 1.767648 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 2.566890 -1.355877 -0.339328 2 6 0 3.185856 0.022121 -0.797016 3 6 0 2.184966 1.195295 -0.724344 4 6 0 1.390396 1.273754 0.621999 5 6 0 0.818887 -0.135696 0.767739 6 6 0 1.953339 -0.893971 0.918797 7 1 0 2.716988 2.147620 -0.888147 8 1 0 4.040484 0.247759 -0.129264 9 1 0 3.595541 -0.083599 -1.813109 10 1 0 1.831117 -1.720021 -1.080911 11 1 0 3.348479 -2.123973 -0.249342 12 1 0 2.032777 1.584487 1.460570 13 1 0 0.601807 2.044990 0.528851 14 1 0 2.431573 -1.028789 1.869723 15 1 0 1.448849 1.097117 -1.546223 16 6 0 -2.650098 -1.258592 -0.538889 17 6 0 -1.422141 -1.322952 0.300272 18 6 0 -0.566066 -0.289977 0.367156 19 6 0 -1.295060 1.064086 0.474502 20 6 0 -2.576697 1.208317 -0.350002 21 6 0 -3.495528 -0.016165 -0.207078 22 1 0 -1.183439 -2.283338 0.731550 23 1 0 -2.333705 -1.152889 -1.604516 24 1 0 -3.225791 -2.197746 -0.486041 25 1 0 -1.545396 1.160349 1.553996 26 1 0 -0.617783 1.911822 0.243722 27 1 0 -3.107453 2.126177 -0.033926 28 1 0 -2.326045 1.348782 -1.418711 29 1 0 -3.928778 -0.085435 0.804831 30 1 0 -4.347687 0.064634 -0.905892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9756170 0.5620224 0.4989241 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 409.7100748414 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999713 -0.022199 -0.004320 -0.007881 Ang= -2.74 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) = 0.116061636246 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 1.0027 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 0.003091349 -0.003601556 -0.005579872 2 6 0.000261142 -0.001486942 0.002018504 3 6 0.000061193 -0.000314329 0.000297137 4 6 0.016561539 0.000345866 0.010838057 5 6 -0.012588728 0.022510728 -0.004675157 6 6 -0.016531995 -0.037661727 0.011912345 7 1 -0.000038731 0.000142305 0.000593700 8 1 0.001086382 -0.000628475 -0.001096937 9 1 -0.001400329 -0.000153360 -0.000712177 10 1 0.000781626 0.000210328 -0.000674119 11 1 -0.000368479 0.000219487 0.000897788 12 1 0.001685823 -0.001048065 -0.000070138 13 1 0.012403357 0.009529681 0.002101315 14 1 0.013307517 0.013614102 -0.002647507 15 1 0.000512697 -0.000166632 -0.000264550 16 6 -0.010901494 0.004380957 0.000126880 17 6 0.020260854 -0.024165955 -0.001330371 18 6 -0.003214256 0.030051519 0.005330781 19 6 -0.014633364 -0.007283493 -0.007624581 20 6 -0.002432932 0.001083694 0.000228241 21 6 0.002030316 -0.001565919 -0.002254698 22 1 0.004011513 -0.007051994 -0.002834968 23 1 0.000687428 -0.004136519 0.001049841 24 1 -0.002487192 0.002021402 0.001430022 25 1 -0.000091922 0.000660007 0.000169771 26 1 -0.013246002 0.004265990 -0.008018819 27 1 -0.000718739 -0.000359750 -0.000509961 28 1 0.000822558 0.000315943 0.000010624 29 1 0.001667205 0.000102894 0.000547594 30 1 -0.000578333 0.000169813 0.000741253 ------------------------------------------------------------------- Cartesian Forces: Max 0.037661727 RMS 0.008427853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082012079 RMS 0.012791449 Search for a saddle point. Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.13658 -0.00409 0.00189 0.00312 0.00340 Eigenvalues --- 0.00470 0.00801 0.01052 0.01551 0.01662 Eigenvalues --- 0.02448 0.02493 0.02865 0.03053 0.03089 Eigenvalues --- 0.03102 0.03151 0.03191 0.03378 0.03429 Eigenvalues --- 0.03495 0.03540 0.04232 0.04467 0.04528 Eigenvalues --- 0.04630 0.04890 0.05622 0.05958 0.06029 Eigenvalues --- 0.06544 0.06587 0.06720 0.06731 0.06776 Eigenvalues --- 0.07130 0.07149 0.07232 0.07246 0.07655 Eigenvalues --- 0.08374 0.08595 0.09497 0.09520 0.09638 Eigenvalues --- 0.09937 0.11833 0.12005 0.13258 0.13892 Eigenvalues --- 0.15927 0.16265 0.22912 0.24405 0.24450 Eigenvalues --- 0.24631 0.25044 0.25339 0.25385 0.25398 Eigenvalues --- 0.25423 0.25449 0.25453 0.25558 0.25736 Eigenvalues --- 0.26244 0.26508 0.26929 0.27025 0.27519 Eigenvalues --- 0.27730 0.30625 0.30719 0.34381 0.34438 Eigenvalues --- 0.35259 0.35758 0.38198 0.38952 0.42523 Eigenvalues --- 0.43300 0.44824 0.53862 0.58108 Eigenvectors required to have negative eigenvalues: D66 D37 D51 D43 D35 1 0.27985 -0.25842 -0.25574 0.25152 -0.24957 D49 A40 A27 D39 D53 1 -0.24828 0.24617 0.24547 -0.23929 -0.23228 RFO step: Lambda0=4.689627475D-02 Lambda=-6.53363463D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.15709913 RMS(Int)= 0.00998592 Iteration 2 RMS(Cart)= 0.01900486 RMS(Int)= 0.00252033 Iteration 3 RMS(Cart)= 0.00022867 RMS(Int)= 0.00251776 Iteration 4 RMS(Cart)= 0.00000173 RMS(Int)= 0.00251776 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00251776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98282 -0.00329 0.00000 0.00718 0.00590 2.98872 R2 2.78546 0.00420 0.00000 0.00654 0.00946 2.79492 R3 2.09061 -0.00016 0.00000 -0.00405 -0.00405 2.08656 R4 2.07780 -0.00014 0.00000 -0.00127 -0.00127 2.07653 R5 2.91741 -0.00154 0.00000 0.00580 0.00580 2.92320 R6 2.09342 -0.00007 0.00000 -0.00134 -0.00134 2.09208 R7 2.07995 0.00004 0.00000 0.00075 0.00075 2.08071 R8 2.95797 0.00378 0.00000 0.01322 0.01111 2.96908 R9 2.08453 -0.00008 0.00000 -0.00129 -0.00129 2.08325 R10 2.09324 -0.00007 0.00000 -0.00029 -0.00029 2.09295 R11 2.88727 0.01690 0.00000 -0.03567 -0.03393 2.85334 R12 2.08077 0.00040 0.00000 -0.00246 -0.00246 2.07831 R13 2.09185 -0.00270 0.00000 0.00385 0.00385 2.09570 R14 2.59435 0.01957 0.00000 0.03083 0.02967 2.62402 R15 2.74001 0.02197 0.00000 -0.04428 -0.04428 2.69573 R16 2.02751 0.00343 0.00000 0.00343 0.00343 2.03095 R17 2.81322 0.00729 0.00000 0.01402 0.01500 2.82823 R18 2.90826 -0.00655 0.00000 0.00563 0.00550 2.91376 R19 2.11010 -0.00024 0.00000 -0.00288 -0.00288 2.10723 R20 2.08404 -0.00001 0.00000 -0.00257 -0.00257 2.08146 R21 2.53841 0.01256 0.00000 0.01793 0.01876 2.55718 R22 2.03996 0.00450 0.00000 0.00109 0.00109 2.04104 R23 2.91315 0.01784 0.00000 -0.02715 -0.02702 2.88613 R24 2.89270 0.00134 0.00000 0.00361 0.00265 2.89535 R25 2.10197 0.00038 0.00000 0.00137 0.00137 2.10334 R26 2.09634 -0.00303 0.00000 0.00073 0.00073 2.09707 R27 2.90553 0.00112 0.00000 0.01722 0.01649 2.92202 R28 2.09075 -0.00001 0.00000 -0.00160 -0.00160 2.08915 R29 2.09128 0.00021 0.00000 0.00066 0.00066 2.09194 R30 2.08424 -0.00027 0.00000 -0.00325 -0.00325 2.08099 R31 2.08817 -0.00011 0.00000 0.00169 0.00169 2.08986 A1 1.70838 -0.00712 0.00000 -0.01624 -0.01291 1.69546 A2 1.93241 0.00744 0.00000 0.00324 0.00060 1.93301 A3 1.93354 -0.00332 0.00000 0.00360 0.00427 1.93782 A4 1.98064 0.00012 0.00000 0.00827 0.00817 1.98881 A5 2.03191 0.00392 0.00000 0.00322 0.00144 2.03334 A6 1.87306 -0.00099 0.00000 -0.00249 -0.00199 1.87107 A7 1.97745 0.00615 0.00000 0.00905 0.00758 1.98503 A8 1.88132 -0.00252 0.00000 0.00586 0.00545 1.88677 A9 1.90688 -0.00130 0.00000 -0.01070 -0.00943 1.89745 A10 1.89336 -0.00303 0.00000 -0.00032 0.00074 1.89410 A11 1.93666 -0.00058 0.00000 -0.00510 -0.00536 1.93131 A12 1.86385 0.00092 0.00000 0.00128 0.00107 1.86492 A13 1.99070 0.00607 0.00000 0.02317 0.01903 2.00973 A14 1.91386 -0.00306 0.00000 0.00223 0.00213 1.91599 A15 1.90557 -0.00068 0.00000 -0.01824 -0.01571 1.88986 A16 1.90633 -0.00113 0.00000 -0.00660 -0.00462 1.90172 A17 1.88104 -0.00247 0.00000 -0.00411 -0.00359 1.87745 A18 1.86174 0.00099 0.00000 0.00215 0.00151 1.86325 A19 1.79844 -0.00496 0.00000 -0.01940 -0.01863 1.77981 A20 1.95309 0.00482 0.00000 0.01871 0.01572 1.96881 A21 1.90093 -0.00636 0.00000 -0.00378 -0.00174 1.89919 A22 1.98877 -0.00109 0.00000 0.00240 0.00382 1.99259 A23 1.96521 0.01118 0.00000 -0.01864 -0.02059 1.94462 A24 1.85780 -0.00355 0.00000 0.01951 0.01957 1.87737 A25 1.78331 -0.01017 0.00000 0.10348 0.10316 1.88647 A26 2.01428 0.07935 0.00000 0.07058 0.07020 2.08448 A27 2.43553 -0.07059 0.00000 -0.13149 -0.13905 2.29648 A28 2.00769 0.00146 0.00000 -0.03710 -0.04125 1.96644 A29 2.13127 -0.00388 0.00000 -0.00254 -0.00375 2.12752 A30 2.13560 0.00199 0.00000 0.02211 0.01838 2.15398 A31 1.94604 0.00386 0.00000 -0.00638 -0.00532 1.94072 A32 1.88422 -0.00191 0.00000 0.00352 0.00368 1.88790 A33 1.94632 -0.00067 0.00000 0.00184 0.00096 1.94728 A34 1.85979 -0.00116 0.00000 -0.01315 -0.01363 1.84616 A35 1.97185 -0.00071 0.00000 0.01087 0.01077 1.98262 A36 1.84862 0.00025 0.00000 0.00278 0.00296 1.85157 A37 2.11824 0.00261 0.00000 -0.06464 -0.06629 2.05195 A38 2.03315 -0.00285 0.00000 0.03945 0.03305 2.06621 A39 2.12155 0.00011 0.00000 0.04949 0.04302 2.16457 A40 2.35226 -0.07363 0.00000 -0.13391 -0.13484 2.21742 A41 1.91664 0.08201 0.00000 0.04447 0.04426 1.96091 A42 1.95795 -0.00892 0.00000 0.08510 0.08676 2.04471 A43 2.02772 0.00470 0.00000 -0.02741 -0.02767 2.00005 A44 1.82350 0.00057 0.00000 0.00836 0.00826 1.83176 A45 1.94769 0.00732 0.00000 -0.02122 -0.02065 1.92705 A46 1.90302 -0.00666 0.00000 -0.00208 -0.00192 1.90111 A47 1.90404 -0.00823 0.00000 0.04572 0.04544 1.94948 A48 1.84748 0.00218 0.00000 -0.00346 -0.00371 1.84377 A49 1.95545 -0.00200 0.00000 -0.00047 -0.00084 1.95461 A50 1.90281 0.00139 0.00000 0.00393 0.00432 1.90713 A51 1.92035 -0.00011 0.00000 0.00183 0.00164 1.92199 A52 1.92565 -0.00303 0.00000 0.00121 0.00143 1.92708 A53 1.90308 0.00421 0.00000 -0.00551 -0.00551 1.89757 A54 1.85380 -0.00040 0.00000 -0.00099 -0.00105 1.85275 A55 1.86983 0.00362 0.00000 0.02301 0.02200 1.89183 A56 1.94217 -0.00151 0.00000 0.00389 0.00374 1.94591 A57 1.92444 -0.00068 0.00000 -0.01644 -0.01573 1.90871 A58 1.94986 -0.00176 0.00000 -0.00071 -0.00008 1.94978 A59 1.92180 -0.00059 0.00000 -0.01582 -0.01597 1.90582 A60 1.85654 0.00081 0.00000 0.00481 0.00465 1.86119 D1 -0.84709 0.00337 0.00000 -0.06613 -0.06713 -0.91422 D2 1.24809 0.00166 0.00000 -0.05691 -0.05764 1.19045 D3 -3.01596 0.00070 0.00000 -0.05784 -0.05840 -3.07436 D4 1.22715 0.00261 0.00000 -0.06384 -0.06422 1.16294 D5 -2.96085 0.00091 0.00000 -0.05463 -0.05473 -3.01558 D6 -0.94172 -0.00005 0.00000 -0.05556 -0.05548 -0.99720 D7 -2.98003 0.00403 0.00000 -0.06256 -0.06356 -3.04360 D8 -0.88485 0.00233 0.00000 -0.05334 -0.05408 -0.93893 D9 1.13428 0.00137 0.00000 -0.05427 -0.05483 1.07945 D10 1.29073 0.00768 0.00000 -0.01709 -0.01883 1.27190 D11 -1.71311 0.01092 0.00000 0.12032 0.11671 -1.59640 D12 -0.74634 0.00302 0.00000 -0.01489 -0.01533 -0.76167 D13 2.53300 0.00626 0.00000 0.12253 0.12021 2.65322 D14 -2.93373 0.00085 0.00000 -0.02177 -0.02133 -2.95505 D15 0.34561 0.00409 0.00000 0.11564 0.11422 0.45984 D16 0.83007 -0.00230 0.00000 0.01692 0.01588 0.84595 D17 2.97414 -0.00177 0.00000 0.02652 0.02528 2.99942 D18 -1.27510 -0.00270 0.00000 0.01993 0.01935 -1.25575 D19 -1.25824 -0.00093 0.00000 0.00407 0.00364 -1.25460 D20 0.88583 -0.00040 0.00000 0.01367 0.01304 0.89887 D21 2.91977 -0.00133 0.00000 0.00708 0.00711 2.92689 D22 2.98264 0.00011 0.00000 0.00562 0.00495 2.98760 D23 -1.15647 0.00064 0.00000 0.01522 0.01435 -1.14211 D24 0.87748 -0.00029 0.00000 0.00863 0.00842 0.88590 D25 -0.90993 0.00135 0.00000 0.08328 0.08120 -0.82872 D26 1.23395 -0.00049 0.00000 0.08400 0.08234 1.31629 D27 -3.00010 -0.00599 0.00000 0.11677 0.11509 -2.88501 D28 -3.05810 0.00190 0.00000 0.06902 0.06835 -2.98975 D29 -0.91422 0.00006 0.00000 0.06974 0.06948 -0.84474 D30 1.13491 -0.00545 0.00000 0.10250 0.10223 1.23714 D31 1.20888 0.00265 0.00000 0.07213 0.07088 1.27976 D32 -2.93043 0.00081 0.00000 0.07285 0.07201 -2.85842 D33 -0.88130 -0.00470 0.00000 0.10561 0.10476 -0.77653 D34 1.13718 -0.00289 0.00000 -0.06380 -0.05907 1.07811 D35 -1.73640 0.01732 0.00000 -0.14548 -0.15876 -1.89516 D36 -0.98268 -0.00491 0.00000 -0.07512 -0.06796 -1.05064 D37 2.42692 0.01530 0.00000 -0.15679 -0.16764 2.25928 D38 -3.10076 -0.00801 0.00000 -0.08849 -0.08086 3.10156 D39 0.30884 0.01220 0.00000 -0.17017 -0.18054 0.12830 D40 -1.52869 -0.01097 0.00000 0.03152 0.03381 -1.49488 D41 1.47477 -0.01473 0.00000 -0.10844 -0.10616 1.36862 D42 1.23535 0.00762 0.00000 0.22392 0.21505 1.45040 D43 -2.04437 0.00386 0.00000 0.08395 0.07508 -1.96929 D44 3.10644 -0.00732 0.00000 0.13455 0.12950 -3.04724 D45 -0.43059 -0.00128 0.00000 0.15022 0.14491 -0.28569 D46 0.37522 -0.01036 0.00000 -0.07165 -0.06633 0.30889 D47 3.12137 -0.00432 0.00000 -0.05597 -0.05093 3.07044 D48 -0.93428 0.00486 0.00000 0.00996 0.00980 -0.92449 D49 2.35832 0.00578 0.00000 -0.17279 -0.17221 2.18611 D50 1.10290 0.00447 0.00000 -0.00744 -0.00745 1.09544 D51 -1.88769 0.00539 0.00000 -0.19019 -0.18946 -2.07715 D52 3.12670 0.00327 0.00000 -0.00096 -0.00113 3.12557 D53 0.13612 0.00419 0.00000 -0.18371 -0.18314 -0.04702 D54 0.95431 -0.00136 0.00000 0.03068 0.03179 0.98609 D55 -1.18174 -0.00064 0.00000 0.01407 0.01470 -1.16704 D56 3.04564 -0.00028 0.00000 0.01611 0.01661 3.06224 D57 -1.09767 -0.00046 0.00000 0.03777 0.03825 -1.05943 D58 3.04947 0.00026 0.00000 0.02116 0.02116 3.07063 D59 0.99366 0.00062 0.00000 0.02321 0.02307 1.01673 D60 -3.12058 0.00032 0.00000 0.03667 0.03738 -3.08319 D61 1.02657 0.00104 0.00000 0.02006 0.02030 1.04686 D62 -1.02924 0.00141 0.00000 0.02211 0.02220 -1.00704 D63 -2.80640 0.01240 0.00000 0.00313 0.00193 -2.80447 D64 0.73732 -0.00787 0.00000 -0.00490 -0.00436 0.73296 D65 0.17652 0.01118 0.00000 0.19358 0.19351 0.37003 D66 -2.56295 -0.00908 0.00000 0.18555 0.18722 -2.37573 D67 2.77755 0.01832 0.00000 0.06022 0.05953 2.83709 D68 -1.40858 0.01310 0.00000 0.04759 0.04701 -1.36157 D69 0.57989 0.01931 0.00000 0.03841 0.03771 0.61759 D70 -0.66383 0.00133 0.00000 0.02003 0.02012 -0.64371 D71 1.43323 -0.00389 0.00000 0.00741 0.00759 1.44081 D72 -2.86149 0.00232 0.00000 -0.00178 -0.00171 -2.86321 D73 0.80593 0.00246 0.00000 -0.05673 -0.05687 0.74906 D74 2.94250 -0.00173 0.00000 -0.05277 -0.05259 2.88990 D75 -1.31422 -0.00147 0.00000 -0.05067 -0.05043 -1.36466 D76 -1.24775 0.00358 0.00000 -0.04824 -0.04850 -1.29625 D77 0.88882 -0.00061 0.00000 -0.04427 -0.04422 0.84460 D78 2.91528 -0.00035 0.00000 -0.04217 -0.04206 2.87322 D79 3.02544 0.00909 0.00000 -0.06785 -0.06841 2.95702 D80 -1.12118 0.00490 0.00000 -0.06388 -0.06414 -1.18532 D81 0.90528 0.00515 0.00000 -0.06178 -0.06198 0.84331 D82 -0.92878 -0.00072 0.00000 0.00351 0.00404 -0.92474 D83 1.20246 -0.00126 0.00000 0.02316 0.02359 1.22605 D84 -3.02181 -0.00174 0.00000 0.01849 0.01909 -3.00272 D85 -3.05229 0.00100 0.00000 -0.00204 -0.00192 -3.05422 D86 -0.92105 0.00046 0.00000 0.01760 0.01763 -0.90342 D87 1.13786 -0.00001 0.00000 0.01294 0.01313 1.15100 D88 1.20127 0.00075 0.00000 0.00168 0.00175 1.20302 D89 -2.95067 0.00020 0.00000 0.02133 0.02130 -2.92937 D90 -0.89176 -0.00027 0.00000 0.01667 0.01680 -0.87495 Item Value Threshold Converged? Maximum Force 0.082012 0.000450 NO RMS Force 0.012791 0.000300 NO Maximum Displacement 0.513595 0.001800 NO RMS Displacement 0.161274 0.001200 NO Predicted change in Energy=-1.812058D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.421570 -1.528842 -0.015980 2 6 0 3.279824 -0.279194 -0.466670 3 6 0 2.440401 0.996698 -0.712326 4 6 0 1.421519 1.355569 0.428583 5 6 0 0.748884 0.026822 0.677291 6 6 0 1.716150 -0.872445 1.106067 7 1 0 3.109326 1.857000 -0.878820 8 1 0 4.020108 -0.065521 0.328281 9 1 0 3.849677 -0.548981 -1.369344 10 1 0 1.755325 -1.860599 -0.831590 11 1 0 3.068233 -2.379096 0.241637 12 1 0 1.908913 1.786464 1.315331 13 1 0 0.703072 2.107303 0.043090 14 1 0 2.101216 -0.893816 2.109219 15 1 0 1.861285 0.857126 -1.646023 16 6 0 -2.584177 -1.432413 -0.376084 17 6 0 -1.383106 -1.243676 0.496683 18 6 0 -0.603021 -0.162854 0.263363 19 6 0 -1.311618 1.158065 -0.029254 20 6 0 -2.590939 1.024646 -0.861740 21 6 0 -3.462424 -0.165262 -0.397434 22 1 0 -1.206955 -1.956382 1.288883 23 1 0 -2.232963 -1.575592 -1.424696 24 1 0 -3.137061 -2.347648 -0.111725 25 1 0 -1.573009 1.571372 0.970601 26 1 0 -0.604086 1.885673 -0.478098 27 1 0 -3.164119 1.968198 -0.803626 28 1 0 -2.337183 0.883706 -1.930013 29 1 0 -3.920739 0.024592 0.585710 30 1 0 -4.294102 -0.307611 -1.112329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581563 0.000000 3 C 2.619849 1.546893 0.000000 4 C 3.085055 2.631962 1.571171 0.000000 5 C 2.387173 2.794271 2.394352 1.509921 0.000000 6 C 1.479008 2.295762 2.706435 2.347305 1.388573 7 H 3.561099 2.182260 1.102407 2.193041 3.367895 8 H 2.194344 1.107079 2.169481 2.963481 3.291085 9 H 2.198001 1.101062 2.192455 3.571526 3.759678 10 H 1.104158 2.226680 2.940697 3.470331 2.617633 11 H 1.098850 2.226221 3.563735 4.085871 3.370107 12 H 3.609218 3.053173 2.240000 1.099793 2.202067 13 H 4.022223 3.548926 2.195998 1.108997 2.175479 14 H 2.241061 2.898634 3.413239 2.888989 2.174119 15 H 2.943434 2.166644 1.107541 2.178493 2.706405 16 C 5.019609 5.977008 5.591066 4.946305 3.787910 17 C 3.849637 4.858105 4.593493 3.824478 2.488406 18 C 3.330481 3.952589 3.399844 2.536073 1.426520 19 C 4.599602 4.830981 3.817102 2.778248 2.454502 20 C 5.688661 6.026768 5.033635 4.227797 3.810339 21 C 6.051962 6.743566 6.024338 5.181519 4.350522 22 H 3.879646 5.101579 5.101836 4.314860 2.851745 23 H 4.863265 5.743629 5.381865 5.038014 3.984657 24 H 5.619430 6.751363 6.530961 5.898000 4.621820 25 H 5.151828 5.388907 4.389755 3.050828 2.804077 26 H 4.585528 4.446520 3.180258 2.281701 2.573087 27 H 6.636987 6.832913 5.688830 4.787665 4.612336 28 H 5.668302 5.919838 4.931616 4.462452 4.129902 29 H 6.557444 7.283398 6.564601 5.507804 4.670521 30 H 6.913295 7.601450 6.871299 6.148895 5.361557 6 7 8 9 10 6 C 0.000000 7 H 3.651107 0.000000 8 H 2.562088 2.445957 0.000000 9 H 3.283934 2.564659 1.773333 0.000000 10 H 2.175431 3.956778 3.113976 2.528998 0.000000 11 H 2.201219 4.381966 2.503238 2.560319 1.773241 12 H 2.674087 2.502052 2.976787 4.053189 4.234846 13 H 3.321919 2.588944 3.975579 4.353382 4.197207 14 H 1.074730 4.184692 2.745898 3.908506 3.114910 15 H 3.253688 1.773684 3.067519 2.450998 2.839112 16 C 4.582919 6.594616 6.780937 6.569740 4.384302 17 C 3.180338 5.629222 5.532732 5.598810 3.463329 18 C 2.567533 4.377889 4.624609 4.758292 3.105327 19 C 3.818286 4.555768 5.481998 5.599001 4.377466 20 C 5.101200 5.760740 6.805186 6.649473 5.216853 21 C 5.438590 6.892690 7.518304 7.386384 5.503414 22 H 3.122961 6.153950 5.640949 5.883577 3.644267 23 H 4.742855 6.373439 6.667394 6.168914 4.042208 24 H 5.216599 7.568676 7.525077 7.323340 4.968990 25 H 4.099897 5.042440 5.863015 6.275090 5.109219 26 H 3.937041 3.735082 5.083363 5.153433 4.441434 27 H 5.960974 6.274881 7.551844 7.473256 6.233891 28 H 5.360165 5.631765 6.812935 6.375279 5.048403 29 H 5.731489 7.411099 7.945529 8.033093 6.146575 30 H 6.431443 7.716918 8.441567 8.151408 6.251892 11 12 13 14 15 11 H 0.000000 12 H 4.455192 0.000000 13 H 5.075548 1.782018 0.000000 14 H 2.574693 2.801988 3.902615 0.000000 15 H 3.936130 3.104119 2.399481 4.150326 0.000000 16 C 5.764332 5.780131 4.848845 5.331015 5.159154 17 C 4.600940 4.548551 3.973278 3.855278 4.419347 18 C 4.288393 3.349072 2.628309 3.354756 3.280079 19 C 5.636310 3.546070 2.228287 4.520035 3.573769 20 C 6.695456 5.056548 3.583486 5.875663 4.523877 21 C 6.925241 5.966076 4.765497 6.145583 5.562925 22 H 4.421838 4.870137 4.659800 3.570153 5.093486 23 H 5.614710 5.997191 4.933397 5.633691 4.767596 24 H 6.215427 6.677516 5.883636 5.872458 6.132545 25 H 6.138299 3.505550 2.515559 4.568755 4.376213 26 H 5.673818 3.088915 1.424577 4.662449 2.915479 27 H 7.670317 5.500787 3.961242 6.663298 5.215247 28 H 6.676861 5.420015 3.825372 6.258943 4.208146 29 H 7.398773 6.133627 5.100171 6.279211 6.253443 30 H 7.767127 6.982556 5.669087 7.184852 6.287307 16 17 18 19 20 16 C 0.000000 17 C 1.496635 0.000000 18 C 2.438371 1.353199 0.000000 19 C 2.906935 2.459690 1.527272 0.000000 20 C 2.504605 2.906795 2.574458 1.532154 0.000000 21 C 1.541898 2.507187 2.934765 2.552002 1.546269 22 H 2.223375 1.080074 2.152481 3.383521 3.927737 23 H 1.115096 2.126998 2.738993 3.204530 2.684456 24 H 1.101463 2.159924 3.366805 3.953361 3.497591 25 H 3.443653 2.860971 2.109170 1.113040 2.166233 26 H 3.865341 3.368961 2.178584 1.109719 2.199121 27 H 3.476101 3.896016 3.498438 2.165116 1.105533 28 H 2.800020 3.365245 2.985549 2.177141 1.107006 29 H 2.198707 2.838311 3.338607 2.910404 2.205354 30 H 2.175106 3.455291 3.941772 3.495207 2.176802 21 22 23 24 25 21 C 0.000000 22 H 3.337502 0.000000 23 H 2.134449 2.925954 0.000000 24 H 2.224928 2.416630 1.771259 0.000000 25 H 2.908145 3.560947 4.009535 4.356192 0.000000 26 H 3.518940 4.271658 3.940767 4.946838 1.770967 27 H 2.192174 4.859158 3.716346 4.371039 2.415985 28 H 2.171474 4.439010 2.512838 3.793103 3.077403 29 H 1.101213 3.432686 3.074233 2.593856 2.837693 30 H 1.105905 4.244378 2.440009 2.549844 3.908136 26 27 28 29 30 26 H 0.000000 27 H 2.581965 0.000000 28 H 2.472978 1.768811 0.000000 29 H 3.949113 2.506059 3.094283 0.000000 30 H 4.339235 2.559583 2.432566 1.770056 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 2.411832 -1.412223 -0.417966 2 6 0 3.240297 -0.088931 -0.670724 3 6 0 2.387612 1.200365 -0.611376 4 6 0 1.443680 1.319655 0.638960 5 6 0 0.787545 -0.039964 0.667018 6 6 0 1.779682 -0.993693 0.851948 7 1 0 3.045032 2.084472 -0.649509 8 1 0 4.029838 -0.024353 0.102632 9 1 0 3.751339 -0.172227 -1.642442 10 1 0 1.694801 -1.587773 -1.239071 11 1 0 3.073140 -2.288546 -0.371037 12 1 0 1.986809 1.576585 1.560124 13 1 0 0.702534 2.123217 0.452234 14 1 0 2.227865 -1.204181 1.805821 15 1 0 1.750113 1.237230 -1.516298 16 6 0 -2.606635 -1.307146 -0.438446 17 6 0 -1.352300 -1.276636 0.377414 18 6 0 -0.588086 -0.161947 0.309640 19 6 0 -1.313179 1.182153 0.323548 20 6 0 -2.643010 1.197195 -0.437254 21 6 0 -3.483780 -0.070280 -0.158758 22 1 0 -1.126417 -2.127008 1.003837 23 1 0 -2.323018 -1.240585 -1.514815 24 1 0 -3.142044 -2.262706 -0.322412 25 1 0 -1.510117 1.391093 1.398916 26 1 0 -0.635291 1.991166 -0.019151 27 1 0 -3.210818 2.104832 -0.161589 28 1 0 -2.457904 1.268603 -1.526336 29 1 0 -3.878426 -0.079651 0.869268 30 1 0 -4.359391 -0.081455 -0.834190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9718718 0.5680123 0.4947216 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 409.3817078717 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.012505 0.004416 0.007051 Ang= 1.72 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) = 0.104068055333 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 1.0024 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 0.002504747 -0.000156640 -0.001124221 2 6 -0.000687165 -0.001319529 0.000634128 3 6 -0.000427767 0.000145167 0.000513542 4 6 0.011642982 -0.003772268 0.005087703 5 6 0.004011518 0.012130149 0.015839683 6 6 -0.016578996 -0.019914258 0.001642966 7 1 0.000335210 -0.000136158 0.000696443 8 1 0.001068618 -0.000714890 -0.000867921 9 1 -0.001001366 0.000478845 -0.000830566 10 1 -0.000001041 0.000174091 -0.000557287 11 1 -0.000260325 0.000377229 0.001302806 12 1 0.002288388 -0.001054610 -0.001043012 13 1 0.006439248 0.006223985 0.001656017 14 1 0.011414522 0.010743893 -0.002904065 15 1 0.000078134 0.000553761 -0.000236649 16 6 -0.006478333 0.004149801 0.002324926 17 6 0.002581960 -0.005418623 -0.005106507 18 6 -0.005869055 0.013763575 0.005891762 19 6 -0.011269700 -0.008785327 -0.010107904 20 6 -0.002003343 -0.001673033 0.001335678 21 6 0.002890497 0.000270219 -0.004422803 22 1 0.007478752 -0.007132374 -0.007876800 23 1 0.001490667 -0.005071117 0.000816650 24 1 -0.003048786 0.002429013 0.001497037 25 1 -0.000185616 0.000485841 0.000102866 26 1 -0.007199334 0.002812838 -0.006539760 27 1 -0.000944490 -0.000745370 -0.000149759 28 1 0.000947295 0.000384234 0.000363788 29 1 0.001932123 0.000291692 0.000749191 30 1 -0.001149343 0.000479865 0.001312070 ------------------------------------------------------------------- Cartesian Forces: Max 0.019914258 RMS 0.005459857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047490310 RMS 0.007323588 Search for a saddle point. Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.14574 -0.02349 0.00199 0.00312 0.00336 Eigenvalues --- 0.00445 0.00831 0.01135 0.01633 0.02195 Eigenvalues --- 0.02466 0.02754 0.03053 0.03077 0.03096 Eigenvalues --- 0.03120 0.03191 0.03247 0.03382 0.03428 Eigenvalues --- 0.03546 0.03558 0.04392 0.04489 0.04546 Eigenvalues --- 0.04634 0.05233 0.05778 0.05992 0.06047 Eigenvalues --- 0.06584 0.06602 0.06720 0.06775 0.07121 Eigenvalues --- 0.07143 0.07218 0.07247 0.07289 0.07806 Eigenvalues --- 0.08588 0.08783 0.09499 0.09519 0.09661 Eigenvalues --- 0.09910 0.12062 0.12115 0.13371 0.13941 Eigenvalues --- 0.15911 0.16299 0.23336 0.24407 0.24454 Eigenvalues --- 0.24637 0.25161 0.25384 0.25388 0.25399 Eigenvalues --- 0.25434 0.25452 0.25500 0.25558 0.25849 Eigenvalues --- 0.26252 0.26706 0.26960 0.27072 0.27520 Eigenvalues --- 0.28005 0.30633 0.30794 0.34406 0.34449 Eigenvalues --- 0.35274 0.35766 0.38243 0.38959 0.42592 Eigenvalues --- 0.43429 0.47508 0.54043 0.59581 Eigenvectors required to have negative eigenvalues: D43 D66 A40 A27 D51 1 -0.29489 -0.28472 -0.26249 -0.24810 0.24076 D49 D53 A41 D37 D35 1 0.23444 0.21529 0.21356 0.20564 0.19934 RFO step: Lambda0=2.029408526D-02 Lambda=-2.35769874D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09993173 RMS(Int)= 0.00523327 Iteration 2 RMS(Cart)= 0.00783380 RMS(Int)= 0.00095796 Iteration 3 RMS(Cart)= 0.00003038 RMS(Int)= 0.00095785 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00095785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98872 -0.00285 0.00000 0.00861 0.00870 2.99742 R2 2.79492 0.00130 0.00000 0.00054 0.00164 2.79656 R3 2.08656 0.00036 0.00000 0.00157 0.00157 2.08813 R4 2.07653 -0.00014 0.00000 0.00210 0.00210 2.07863 R5 2.92320 -0.00228 0.00000 0.00618 0.00624 2.92945 R6 2.09208 -0.00005 0.00000 -0.00348 -0.00348 2.08859 R7 2.08071 0.00005 0.00000 0.00158 0.00158 2.08229 R8 2.96908 0.00032 0.00000 -0.00573 -0.00675 2.96233 R9 2.08325 -0.00001 0.00000 -0.00149 -0.00149 2.08176 R10 2.09295 0.00009 0.00000 0.00183 0.00183 2.09477 R11 2.85334 0.01116 0.00000 -0.03222 -0.03198 2.82135 R12 2.07831 -0.00024 0.00000 0.00908 0.00908 2.08738 R13 2.09570 -0.00053 0.00000 -0.00714 -0.00714 2.08856 R14 2.62402 0.00597 0.00000 0.03405 0.03363 2.65765 R15 2.69573 0.02599 0.00000 -0.05624 -0.05624 2.63949 R16 2.03095 0.00117 0.00000 -0.00450 -0.00450 2.02644 R17 2.82823 0.00279 0.00000 0.00396 0.00433 2.83256 R18 2.91376 -0.00569 0.00000 0.00978 0.01032 2.92408 R19 2.10723 0.00035 0.00000 0.00001 0.00001 2.10724 R20 2.08146 -0.00013 0.00000 -0.00071 -0.00071 2.08075 R21 2.55718 0.00615 0.00000 0.02598 0.02565 2.58283 R22 2.04104 0.00015 0.00000 -0.00253 -0.00253 2.03852 R23 2.88613 0.01030 0.00000 -0.01651 -0.01709 2.86904 R24 2.89535 0.00034 0.00000 0.00120 0.00081 2.89616 R25 2.10334 0.00032 0.00000 0.00199 0.00199 2.10533 R26 2.09707 -0.00010 0.00000 -0.00681 -0.00681 2.09026 R27 2.92202 -0.00296 0.00000 0.00846 0.00880 2.93083 R28 2.08915 -0.00015 0.00000 -0.00258 -0.00258 2.08658 R29 2.09194 -0.00018 0.00000 0.00214 0.00214 2.09408 R30 2.08099 -0.00008 0.00000 -0.00371 -0.00371 2.07728 R31 2.08986 -0.00005 0.00000 -0.00009 -0.00009 2.08977 A1 1.69546 -0.00241 0.00000 0.02812 0.02896 1.72442 A2 1.93301 0.00406 0.00000 -0.01017 -0.01126 1.92176 A3 1.93782 -0.00253 0.00000 -0.00130 -0.00074 1.93708 A4 1.98881 -0.00097 0.00000 0.00315 0.00308 1.99189 A5 2.03334 0.00190 0.00000 -0.01629 -0.01675 2.01660 A6 1.87107 -0.00002 0.00000 -0.00202 -0.00195 1.86912 A7 1.98503 0.00384 0.00000 -0.00280 -0.00426 1.98077 A8 1.88677 -0.00205 0.00000 0.00936 0.00957 1.89635 A9 1.89745 -0.00015 0.00000 -0.01119 -0.01068 1.88677 A10 1.89410 -0.00185 0.00000 0.01183 0.01233 1.90643 A11 1.93131 -0.00053 0.00000 -0.00829 -0.00812 1.92319 A12 1.86492 0.00051 0.00000 0.00195 0.00181 1.86673 A13 2.00973 0.00124 0.00000 -0.01238 -0.01541 1.99432 A14 1.91599 -0.00203 0.00000 0.02170 0.02251 1.93850 A15 1.88986 0.00137 0.00000 -0.01574 -0.01472 1.87515 A16 1.90172 0.00057 0.00000 0.00015 0.00132 1.90304 A17 1.87745 -0.00141 0.00000 0.00808 0.00857 1.88602 A18 1.86325 0.00023 0.00000 -0.00164 -0.00201 1.86124 A19 1.77981 -0.00054 0.00000 -0.03886 -0.04071 1.73909 A20 1.96881 0.00077 0.00000 -0.00116 -0.00302 1.96579 A21 1.89919 -0.00413 0.00000 0.04101 0.04268 1.94187 A22 1.99259 -0.00024 0.00000 -0.02547 -0.02537 1.96722 A23 1.94462 0.00542 0.00000 0.04776 0.04831 1.99292 A24 1.87737 -0.00130 0.00000 -0.01834 -0.01830 1.85907 A25 1.88647 -0.00820 0.00000 -0.01892 -0.02237 1.86410 A26 2.08448 0.04514 0.00000 0.08326 0.08206 2.16654 A27 2.29648 -0.03739 0.00000 -0.04390 -0.04593 2.25055 A28 1.96644 0.00130 0.00000 -0.02352 -0.02542 1.94102 A29 2.12752 -0.00289 0.00000 0.02574 0.02583 2.15336 A30 2.15398 0.00082 0.00000 0.01572 0.01526 2.16924 A31 1.94072 0.00240 0.00000 0.01315 0.01297 1.95369 A32 1.88790 -0.00193 0.00000 0.00622 0.00650 1.89439 A33 1.94728 0.00029 0.00000 -0.01630 -0.01642 1.93086 A34 1.84616 0.00043 0.00000 -0.01629 -0.01671 1.82945 A35 1.98262 -0.00131 0.00000 0.00456 0.00510 1.98772 A36 1.85157 -0.00010 0.00000 0.00866 0.00868 1.86026 A37 2.05195 0.00550 0.00000 -0.03362 -0.03523 2.01672 A38 2.06621 -0.00233 0.00000 0.03051 0.03054 2.09674 A39 2.16457 -0.00310 0.00000 0.00145 0.00146 2.16603 A40 2.21742 -0.03664 0.00000 -0.04289 -0.04145 2.17597 A41 1.96091 0.04749 0.00000 0.03270 0.03376 1.99467 A42 2.04471 -0.00948 0.00000 0.00022 -0.00273 2.04198 A43 2.00005 0.00503 0.00000 -0.03537 -0.03772 1.96232 A44 1.83176 -0.00009 0.00000 -0.00966 -0.00966 1.82209 A45 1.92705 0.00339 0.00000 0.02269 0.02403 1.95108 A46 1.90111 -0.00491 0.00000 0.00177 0.00166 1.90276 A47 1.94948 -0.00566 0.00000 0.02022 0.02117 1.97065 A48 1.84377 0.00221 0.00000 0.00068 0.00039 1.84416 A49 1.95461 -0.00069 0.00000 0.00088 -0.00041 1.95420 A50 1.90713 0.00067 0.00000 0.00207 0.00237 1.90949 A51 1.92199 -0.00017 0.00000 -0.00207 -0.00180 1.92019 A52 1.92708 -0.00248 0.00000 0.01527 0.01595 1.94303 A53 1.89757 0.00277 0.00000 -0.01663 -0.01658 1.88099 A54 1.85275 -0.00006 0.00000 0.00039 0.00028 1.85304 A55 1.89183 0.00129 0.00000 0.00496 0.00374 1.89557 A56 1.94591 -0.00055 0.00000 0.00214 0.00242 1.94833 A57 1.90871 -0.00002 0.00000 -0.00857 -0.00826 1.90045 A58 1.94978 -0.00132 0.00000 0.00955 0.01005 1.95983 A59 1.90582 0.00034 0.00000 -0.01313 -0.01297 1.89285 A60 1.86119 0.00026 0.00000 0.00412 0.00398 1.86517 D1 -0.91422 0.00283 0.00000 0.04773 0.04775 -0.86647 D2 1.19045 0.00150 0.00000 0.06751 0.06746 1.25791 D3 -3.07436 0.00093 0.00000 0.06891 0.06902 -3.00534 D4 1.16294 0.00196 0.00000 0.06182 0.06172 1.22466 D5 -3.01558 0.00063 0.00000 0.08159 0.08143 -2.93414 D6 -0.99720 0.00006 0.00000 0.08300 0.08299 -0.91421 D7 -3.04360 0.00293 0.00000 0.05184 0.05160 -2.99200 D8 -0.93893 0.00160 0.00000 0.07162 0.07131 -0.86762 D9 1.07945 0.00103 0.00000 0.07303 0.07287 1.15232 D10 1.27190 0.00418 0.00000 -0.06108 -0.06211 1.20979 D11 -1.59640 0.00690 0.00000 -0.13086 -0.13195 -1.72835 D12 -0.76167 0.00120 0.00000 -0.06622 -0.06671 -0.82839 D13 2.65322 0.00392 0.00000 -0.13599 -0.13656 2.51666 D14 -2.95505 0.00043 0.00000 -0.05151 -0.05182 -3.00687 D15 0.45984 0.00314 0.00000 -0.12129 -0.12166 0.33818 D16 0.84595 -0.00214 0.00000 0.01321 0.01300 0.85894 D17 2.99942 -0.00209 0.00000 0.02159 0.02116 3.02059 D18 -1.25575 -0.00216 0.00000 0.02259 0.02253 -1.23322 D19 -1.25460 -0.00072 0.00000 -0.00521 -0.00520 -1.25980 D20 0.89887 -0.00067 0.00000 0.00316 0.00296 0.90184 D21 2.92689 -0.00073 0.00000 0.00417 0.00433 2.93122 D22 2.98760 0.00006 0.00000 -0.00988 -0.01004 2.97755 D23 -1.14211 0.00011 0.00000 -0.00151 -0.00188 -1.14399 D24 0.88590 0.00005 0.00000 -0.00050 -0.00051 0.88539 D25 -0.82872 -0.00049 0.00000 -0.10140 -0.10159 -0.93031 D26 1.31629 -0.00072 0.00000 -0.15749 -0.15778 1.15850 D27 -2.88501 -0.00465 0.00000 -0.15358 -0.15365 -3.03866 D28 -2.98975 0.00084 0.00000 -0.12122 -0.12111 -3.11086 D29 -0.84474 0.00061 0.00000 -0.17730 -0.17730 -1.02204 D30 1.23714 -0.00332 0.00000 -0.17339 -0.17317 1.06397 D31 1.27976 0.00102 0.00000 -0.12365 -0.12401 1.15574 D32 -2.85842 0.00079 0.00000 -0.17974 -0.18020 -3.03862 D33 -0.77653 -0.00313 0.00000 -0.17583 -0.17607 -0.95260 D34 1.07811 0.00039 0.00000 0.12293 0.12360 1.20171 D35 -1.89516 0.00750 0.00000 0.02106 0.01773 -1.87743 D36 -1.05064 -0.00005 0.00000 0.16354 0.16458 -0.88606 D37 2.25928 0.00705 0.00000 0.06167 0.05871 2.31799 D38 3.10156 -0.00236 0.00000 0.16975 0.17104 -3.01058 D39 0.12830 0.00474 0.00000 0.06788 0.06517 0.19348 D40 -1.49488 -0.00479 0.00000 -0.04113 -0.03864 -1.53352 D41 1.36862 -0.00823 0.00000 0.03154 0.03379 1.40241 D42 1.45040 -0.00145 0.00000 0.09517 0.09119 1.54159 D43 -1.96929 -0.00488 0.00000 0.16785 0.16362 -1.80567 D44 -3.04724 -0.00575 0.00000 0.09206 0.09242 -2.95482 D45 -0.28569 -0.00089 0.00000 0.06439 0.06390 -0.22179 D46 0.30889 -0.00328 0.00000 -0.04569 -0.04521 0.26368 D47 3.07044 0.00158 0.00000 -0.07337 -0.07373 2.99672 D48 -0.92449 0.00329 0.00000 -0.00171 -0.00058 -0.92506 D49 2.18611 0.00549 0.00000 -0.05838 -0.05805 2.12805 D50 1.09544 0.00400 0.00000 -0.01044 -0.00973 1.08572 D51 -2.07715 0.00620 0.00000 -0.06711 -0.06720 -2.14435 D52 3.12557 0.00288 0.00000 -0.00534 -0.00458 3.12099 D53 -0.04702 0.00509 0.00000 -0.06201 -0.06206 -0.10908 D54 0.98609 -0.00140 0.00000 -0.04109 -0.04095 0.94515 D55 -1.16704 -0.00027 0.00000 -0.05796 -0.05791 -1.22494 D56 3.06224 -0.00025 0.00000 -0.05894 -0.05907 3.00318 D57 -1.05943 -0.00060 0.00000 -0.04582 -0.04553 -1.10495 D58 3.07063 0.00053 0.00000 -0.06269 -0.06249 3.00814 D59 1.01673 0.00056 0.00000 -0.06367 -0.06365 0.95307 D60 -3.08319 -0.00007 0.00000 -0.04856 -0.04827 -3.13146 D61 1.04686 0.00106 0.00000 -0.06543 -0.06523 0.98164 D62 -1.00704 0.00109 0.00000 -0.06641 -0.06639 -1.07343 D63 -2.80447 0.00688 0.00000 0.07908 0.07966 -2.72481 D64 0.73296 -0.00840 0.00000 0.10247 0.10234 0.83530 D65 0.37003 0.00452 0.00000 0.13873 0.13917 0.50920 D66 -2.37573 -0.01076 0.00000 0.16212 0.16186 -2.21387 D67 2.83709 0.00840 0.00000 -0.10744 -0.10718 2.72990 D68 -1.36157 0.00511 0.00000 -0.13176 -0.13162 -1.49319 D69 0.61759 0.00916 0.00000 -0.12575 -0.12543 0.49217 D70 -0.64371 0.00466 0.00000 -0.14335 -0.14342 -0.78713 D71 1.44081 0.00137 0.00000 -0.16767 -0.16786 1.27296 D72 -2.86321 0.00541 0.00000 -0.16166 -0.16166 -3.02487 D73 0.74906 0.00191 0.00000 0.08155 0.08079 0.82985 D74 2.88990 -0.00124 0.00000 0.10303 0.10258 2.99248 D75 -1.36466 -0.00102 0.00000 0.10352 0.10327 -1.26139 D76 -1.29625 0.00230 0.00000 0.11448 0.11428 -1.18197 D77 0.84460 -0.00085 0.00000 0.13595 0.13606 0.98066 D78 2.87322 -0.00063 0.00000 0.13644 0.13675 3.00997 D79 2.95702 0.00589 0.00000 0.10084 0.10023 3.05725 D80 -1.18532 0.00274 0.00000 0.12232 0.12202 -1.06330 D81 0.84331 0.00296 0.00000 0.12281 0.12270 0.96601 D82 -0.92474 -0.00089 0.00000 0.00225 0.00235 -0.92239 D83 1.22605 -0.00156 0.00000 0.01469 0.01480 1.24086 D84 -3.00272 -0.00181 0.00000 0.01722 0.01748 -2.98524 D85 -3.05422 0.00049 0.00000 -0.01183 -0.01191 -3.06612 D86 -0.90342 -0.00018 0.00000 0.00060 0.00055 -0.90287 D87 1.15100 -0.00044 0.00000 0.00314 0.00322 1.15422 D88 1.20302 0.00035 0.00000 -0.01120 -0.01137 1.19165 D89 -2.92937 -0.00032 0.00000 0.00124 0.00109 -2.92828 D90 -0.87495 -0.00058 0.00000 0.00377 0.00376 -0.87119 Item Value Threshold Converged? Maximum Force 0.047490 0.000450 NO RMS Force 0.007324 0.000300 NO Maximum Displacement 0.409710 0.001800 NO RMS Displacement 0.100260 0.001200 NO Predicted change in Energy=-6.985310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.368703 -1.522404 -0.045979 2 6 0 3.237628 -0.287211 -0.530939 3 6 0 2.412811 1.011299 -0.722407 4 6 0 1.485220 1.369887 0.489348 5 6 0 0.741161 0.082558 0.624249 6 6 0 1.664144 -0.874447 1.082638 7 1 0 3.069252 1.869153 -0.938585 8 1 0 4.037071 -0.104723 0.210098 9 1 0 3.732316 -0.566245 -1.475186 10 1 0 1.702348 -1.861007 -0.859811 11 1 0 3.010513 -2.374563 0.222027 12 1 0 2.055570 1.630183 1.398787 13 1 0 0.844963 2.241057 0.259900 14 1 0 1.967027 -0.979994 2.105894 15 1 0 1.771849 0.869038 -1.615557 16 6 0 -2.519228 -1.444889 -0.329792 17 6 0 -1.348918 -1.190208 0.571477 18 6 0 -0.597627 -0.090214 0.265457 19 6 0 -1.346093 1.204543 0.003882 20 6 0 -2.561301 1.003594 -0.908091 21 6 0 -3.429906 -0.200720 -0.460290 22 1 0 -1.193111 -1.805509 1.443716 23 1 0 -2.138646 -1.629266 -1.361593 24 1 0 -3.053010 -2.358049 -0.023838 25 1 0 -1.697021 1.529788 1.009999 26 1 0 -0.670005 2.005341 -0.349842 27 1 0 -3.153074 1.935198 -0.941355 28 1 0 -2.228061 0.812368 -1.947491 29 1 0 -3.974830 0.002225 0.472568 30 1 0 -4.189743 -0.393483 -1.240297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586165 0.000000 3 C 2.622813 1.550197 0.000000 4 C 3.071232 2.618758 1.567597 0.000000 5 C 2.382017 2.775524 2.338900 1.492996 0.000000 6 C 1.479874 2.329019 2.715645 2.328313 1.406370 7 H 3.576335 2.201007 1.101618 2.190300 3.324812 8 H 2.204279 1.105236 2.180204 2.960472 3.327103 9 H 2.194611 1.101898 2.190072 3.557730 3.711547 10 H 1.104990 2.223077 2.962056 3.507998 2.627500 11 H 1.099964 2.230600 3.565566 4.052022 3.368855 12 H 3.481983 2.966059 2.238325 1.104595 2.173183 13 H 4.071730 3.569651 2.221571 1.105221 2.191493 14 H 2.255240 3.007866 3.487585 2.892627 2.197051 15 H 2.922124 2.159125 1.108507 2.182575 2.587972 16 C 4.896778 5.875549 5.523768 4.962818 3.724705 17 C 3.783162 4.802825 4.546578 3.820101 2.447682 18 C 3.308667 3.922020 3.354391 2.553483 1.396759 19 C 4.608518 4.849934 3.833301 2.877386 2.449558 20 C 5.606143 5.952814 4.977582 4.296666 3.755346 21 C 5.961742 6.668470 5.972858 5.246627 4.319059 22 H 3.871157 5.082906 5.062525 4.262325 2.824488 23 H 4.696643 5.603162 5.300651 5.055028 3.894509 24 H 5.485778 6.642111 6.458768 5.895455 4.557665 25 H 5.192405 5.479665 4.490075 3.228514 2.861469 26 H 4.665948 4.534114 3.260472 2.398549 2.576303 27 H 6.576225 6.778541 5.646291 4.886744 4.587860 28 H 5.495193 5.752343 4.803966 4.476323 3.995341 29 H 6.544753 7.287685 6.576332 5.628759 4.719113 30 H 6.761219 7.461925 6.770180 6.189213 5.293105 6 7 8 9 10 6 C 0.000000 7 H 3.686056 0.000000 8 H 2.642837 2.480389 0.000000 9 H 3.303754 2.580456 1.773714 0.000000 10 H 2.178960 3.973502 3.111297 2.485129 0.000000 11 H 2.191736 4.399954 2.491212 2.582934 1.773530 12 H 2.554670 2.558899 2.889502 3.986915 4.173061 13 H 3.324804 2.553847 3.961655 4.385005 4.337717 14 H 1.072348 4.312932 2.940276 4.013922 3.105100 15 H 3.214281 1.772505 3.067973 2.433757 2.833572 16 C 4.452074 6.525688 6.713612 6.416054 4.275018 17 C 3.072382 5.582132 5.506156 5.513357 3.436391 18 C 2.529509 4.328376 4.635051 4.690933 3.113169 19 C 3.814111 4.563465 5.543929 5.577954 4.408690 20 C 5.034324 5.696775 6.783599 6.511191 5.136824 21 C 5.365061 6.837557 7.497625 7.243000 5.408900 22 H 3.026740 6.111156 5.636425 5.857952 3.700405 23 H 4.583146 6.288089 6.552398 5.967505 3.880557 24 H 5.067237 7.495870 7.443215 7.166423 4.853795 25 H 4.133164 5.160378 6.015918 6.328285 5.152609 26 H 3.974095 3.787770 5.188686 5.221100 4.564732 27 H 5.932642 6.222677 7.562097 7.345120 6.163842 28 H 5.213088 5.495107 6.689403 6.135938 4.876279 29 H 5.739230 7.422658 8.016912 7.969756 6.121864 30 H 6.316276 7.609439 8.358678 7.927424 6.084006 11 12 13 14 15 11 H 0.000000 12 H 4.281900 0.000000 13 H 5.098527 1.770819 0.000000 14 H 2.565666 2.705710 3.878387 0.000000 15 H 3.928353 3.121876 2.501777 4.160074 0.000000 16 C 5.634433 5.776922 5.025108 5.125932 5.041904 17 C 4.530944 4.497731 4.084577 3.659797 4.331605 18 C 4.270692 3.359116 2.741518 3.279690 3.173767 19 C 5.642482 3.701114 2.437342 4.490815 3.529406 20 C 6.613185 5.199019 3.807644 5.790032 4.392585 21 C 6.831555 6.074440 4.975486 6.026562 5.434821 22 H 4.414385 4.728628 4.682933 3.332630 5.030243 23 H 5.438488 5.986247 5.148841 5.413092 4.647364 24 H 6.068528 6.635318 6.035435 5.624549 6.018881 25 H 6.166500 3.774013 2.744128 4.574410 4.400363 26 H 5.749505 3.259939 1.649992 4.679401 2.975882 27 H 7.610342 5.718328 4.185794 6.633212 5.083908 28 H 6.504306 5.496898 4.044404 6.102561 4.014059 29 H 7.382879 6.314575 5.318647 6.240045 6.175431 30 H 7.609649 7.075587 5.877046 7.031842 6.105356 16 17 18 19 20 16 C 0.000000 17 C 1.498924 0.000000 18 C 2.425287 1.366775 0.000000 19 C 2.916688 2.461098 1.518228 0.000000 20 C 2.516200 2.910628 2.535674 1.532581 0.000000 21 C 1.547359 2.524706 2.925872 2.555875 1.550926 22 H 2.243650 1.078737 2.164517 3.340200 3.910754 23 H 1.115101 2.133823 2.718586 3.243938 2.704857 24 H 1.101087 2.149926 3.354947 3.950493 3.510601 25 H 3.364485 2.777022 2.094615 1.114094 2.168623 26 H 3.914603 3.394302 2.185219 1.106117 2.211818 27 H 3.492958 3.913029 3.476923 2.166220 1.104169 28 H 2.792299 3.335926 2.893113 2.177045 1.108138 29 H 2.203791 2.885670 3.384810 2.928394 2.215180 30 H 2.173728 3.462309 3.906733 3.491134 2.171177 21 22 23 24 25 21 C 0.000000 22 H 3.347214 0.000000 23 H 2.126133 2.965613 0.000000 24 H 2.233071 2.432743 1.776731 0.000000 25 H 2.856449 3.400917 3.974808 4.245326 0.000000 26 H 3.534963 4.244181 4.048570 4.982385 1.769203 27 H 2.206854 4.850042 3.729754 4.391334 2.468244 28 H 2.163919 4.407345 2.512538 3.799016 3.089245 29 H 1.099251 3.456732 3.065531 2.582066 2.794761 30 H 1.105857 4.263514 2.397681 2.575161 3.869944 26 27 28 29 30 26 H 0.000000 27 H 2.553516 0.000000 28 H 2.530456 1.768815 0.000000 29 H 3.951038 2.531964 3.092607 0.000000 30 H 4.351532 2.566477 2.408817 1.771067 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 2.351155 -1.424177 -0.429546 2 6 0 3.194342 -0.113509 -0.724681 3 6 0 2.365243 1.191899 -0.616898 4 6 0 1.515236 1.308771 0.695043 5 6 0 0.775006 0.013852 0.629619 6 6 0 1.719979 -1.005866 0.841934 7 1 0 3.011095 2.079784 -0.706870 8 1 0 4.038484 -0.068450 -0.012684 9 1 0 3.629006 -0.205819 -1.733009 10 1 0 1.634683 -1.607857 -1.250480 11 1 0 3.004303 -2.307009 -0.366886 12 1 0 2.141384 1.396830 1.600756 13 1 0 0.866086 2.203008 0.673669 14 1 0 2.084476 -1.300450 1.806451 15 1 0 1.670149 1.216177 -1.480057 16 6 0 -2.544581 -1.329288 -0.394951 17 6 0 -1.320131 -1.240932 0.465101 18 6 0 -0.584012 -0.097635 0.327000 19 6 0 -1.341213 1.217860 0.360704 20 6 0 -2.610888 1.183969 -0.496957 21 6 0 -3.455891 -0.089361 -0.232432 22 1 0 -1.113992 -2.008649 1.194341 23 1 0 -2.228740 -1.312935 -1.464263 24 1 0 -3.062758 -2.287553 -0.234911 25 1 0 -1.628390 1.344898 1.429627 26 1 0 -0.684432 2.075812 0.123952 27 1 0 -3.199358 2.100877 -0.317595 28 1 0 -2.342796 1.194694 -1.572122 29 1 0 -3.941738 -0.069978 0.753433 30 1 0 -4.262936 -0.136874 -0.986980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9364334 0.5781469 0.5044844 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 410.0374731731 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004515 -0.000010 0.001730 Ang= 0.55 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) = 0.110925023580 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0026 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 0.004012684 0.002410576 0.000236108 2 6 -0.001876166 -0.001656046 0.000436592 3 6 0.002394549 0.000242650 -0.000752264 4 6 0.007737963 0.003921157 0.001166398 5 6 0.019718233 0.003458763 0.035826035 6 6 -0.020341381 -0.020445308 -0.006930998 7 1 0.001585798 -0.001318217 0.000828404 8 1 -0.000229170 -0.000679839 -0.000329477 9 1 -0.000434487 0.000740600 -0.000322375 10 1 -0.000354944 0.000627879 0.000024739 11 1 -0.000061193 0.000736406 0.000579888 12 1 0.002650311 0.000355045 -0.001923289 13 1 0.001798536 0.001092717 -0.000978240 14 1 0.012887899 0.011597179 -0.002607735 15 1 -0.000417404 0.001880508 -0.000413689 16 6 -0.007050939 0.004646293 0.004138550 17 6 -0.000265789 0.002519610 -0.010447849 18 6 -0.016501254 0.005813904 0.006359198 19 6 -0.010786319 -0.006600891 -0.012096867 20 6 -0.002341234 -0.001880996 0.000502636 21 6 0.005752779 0.000368584 -0.004153706 22 1 0.008183730 -0.008942267 -0.009438127 23 1 0.002428032 -0.005760999 0.001825897 24 1 -0.004287458 0.002536995 0.000212872 25 1 -0.000151503 0.002276640 -0.000391425 26 1 -0.003591827 0.000904689 -0.004933017 27 1 -0.001963785 -0.001463525 0.000381209 28 1 0.001294863 0.001488880 0.000435211 29 1 0.002208568 0.000893435 0.001134843 30 1 -0.001999095 0.000235575 0.001630479 ------------------------------------------------------------------- Cartesian Forces: Max 0.035826035 RMS 0.006910511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034612092 RMS 0.004996083 Search for a saddle point. Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12567 -0.00152 0.00287 0.00322 0.00346 Eigenvalues --- 0.00658 0.00874 0.01166 0.01669 0.02116 Eigenvalues --- 0.02468 0.02759 0.03047 0.03075 0.03096 Eigenvalues --- 0.03117 0.03192 0.03235 0.03384 0.03429 Eigenvalues --- 0.03549 0.03551 0.04412 0.04485 0.04557 Eigenvalues --- 0.04639 0.05281 0.05787 0.05997 0.06046 Eigenvalues --- 0.06586 0.06605 0.06723 0.06778 0.07125 Eigenvalues --- 0.07153 0.07227 0.07251 0.07419 0.07812 Eigenvalues --- 0.08634 0.08714 0.09504 0.09521 0.09633 Eigenvalues --- 0.10042 0.11958 0.12151 0.13319 0.13926 Eigenvalues --- 0.15927 0.16293 0.23148 0.24405 0.24456 Eigenvalues --- 0.24639 0.25150 0.25377 0.25386 0.25399 Eigenvalues --- 0.25432 0.25452 0.25482 0.25557 0.25785 Eigenvalues --- 0.26254 0.26621 0.26967 0.27042 0.27521 Eigenvalues --- 0.27879 0.30634 0.30763 0.34401 0.34464 Eigenvalues --- 0.35291 0.35782 0.38300 0.38981 0.42607 Eigenvalues --- 0.43439 0.47890 0.54082 0.60113 Eigenvectors required to have negative eigenvalues: D43 A40 A27 D66 D51 1 0.28044 0.27564 0.25688 0.25499 -0.24607 D49 D37 D35 D53 D39 1 -0.24240 -0.23984 -0.22116 -0.22093 -0.21341 RFO step: Lambda0=1.066625350D-02 Lambda=-1.57189515D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13557495 RMS(Int)= 0.01184262 Iteration 2 RMS(Cart)= 0.02933060 RMS(Int)= 0.00187331 Iteration 3 RMS(Cart)= 0.00085476 RMS(Int)= 0.00184906 Iteration 4 RMS(Cart)= 0.00000251 RMS(Int)= 0.00184906 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00184906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99742 -0.00231 0.00000 -0.00341 -0.00380 2.99361 R2 2.79656 -0.00051 0.00000 -0.01422 -0.01451 2.78205 R3 2.08813 0.00000 0.00000 -0.00808 -0.00808 2.08005 R4 2.07863 -0.00046 0.00000 -0.00097 -0.00097 2.07766 R5 2.92945 -0.00246 0.00000 -0.00841 -0.01014 2.91931 R6 2.08859 -0.00050 0.00000 0.00218 0.00218 2.09077 R7 2.08229 -0.00011 0.00000 -0.00073 -0.00073 2.08156 R8 2.96233 0.00167 0.00000 0.01000 0.01027 2.97260 R9 2.08176 -0.00024 0.00000 -0.00025 -0.00025 2.08151 R10 2.09477 0.00033 0.00000 -0.00004 -0.00004 2.09474 R11 2.82135 0.01295 0.00000 0.02732 0.02754 2.84889 R12 2.08738 -0.00013 0.00000 -0.00702 -0.00702 2.08037 R13 2.08856 0.00002 0.00000 0.00580 0.00580 2.09437 R14 2.65765 0.00043 0.00000 -0.05030 -0.04815 2.60951 R15 2.63949 0.03461 0.00000 0.06254 0.06254 2.70203 R16 2.02644 0.00001 0.00000 0.00223 0.00223 2.02867 R17 2.83256 0.00145 0.00000 -0.01627 -0.01581 2.81675 R18 2.92408 -0.00511 0.00000 -0.01600 -0.01627 2.90782 R19 2.10724 0.00009 0.00000 -0.00400 -0.00400 2.10323 R20 2.08075 0.00003 0.00000 0.00135 0.00135 2.08210 R21 2.58283 0.00091 0.00000 -0.03021 -0.02995 2.55288 R22 2.03852 -0.00135 0.00000 -0.00200 -0.00200 2.03652 R23 2.86904 0.01009 0.00000 0.01922 0.01941 2.88844 R24 2.89616 -0.00051 0.00000 -0.00409 -0.00452 2.89164 R25 2.10533 0.00036 0.00000 0.00111 0.00111 2.10644 R26 2.09026 0.00004 0.00000 0.00933 0.00933 2.09958 R27 2.93083 -0.00401 0.00000 -0.01736 -0.01752 2.91331 R28 2.08658 -0.00019 0.00000 0.00226 0.00226 2.08884 R29 2.09408 -0.00028 0.00000 -0.00144 -0.00144 2.09263 R30 2.07728 0.00003 0.00000 0.00277 0.00277 2.08005 R31 2.08977 0.00018 0.00000 0.00199 0.00199 2.09175 A1 1.72442 0.00040 0.00000 -0.04331 -0.04447 1.67995 A2 1.92176 0.00225 0.00000 0.02587 0.02774 1.94949 A3 1.93708 -0.00259 0.00000 -0.00918 -0.01022 1.92686 A4 1.99189 -0.00150 0.00000 0.00157 0.00147 1.99336 A5 2.01660 0.00090 0.00000 0.02073 0.02122 2.03781 A6 1.86912 0.00052 0.00000 0.00268 0.00238 1.87150 A7 1.98077 0.00320 0.00000 0.01193 0.01167 1.99243 A8 1.89635 -0.00157 0.00000 -0.01156 -0.01135 1.88499 A9 1.88677 -0.00029 0.00000 0.00736 0.00715 1.89392 A10 1.90643 -0.00132 0.00000 -0.01366 -0.01412 1.89231 A11 1.92319 -0.00071 0.00000 0.00633 0.00677 1.92996 A12 1.86673 0.00055 0.00000 -0.00116 -0.00113 1.86560 A13 1.99432 -0.00036 0.00000 -0.00010 -0.00013 1.99420 A14 1.93850 -0.00115 0.00000 -0.01424 -0.01397 1.92453 A15 1.87515 0.00116 0.00000 0.01463 0.01441 1.88956 A16 1.90304 0.00105 0.00000 0.00935 0.00924 1.91228 A17 1.88602 -0.00065 0.00000 -0.00879 -0.00870 1.87733 A18 1.86124 -0.00004 0.00000 -0.00081 -0.00075 1.86049 A19 1.73909 0.00016 0.00000 0.02118 0.02141 1.76051 A20 1.96579 -0.00104 0.00000 -0.00549 -0.00432 1.96147 A21 1.94187 -0.00234 0.00000 -0.03035 -0.03184 1.91003 A22 1.96722 0.00031 0.00000 0.00655 0.00614 1.97336 A23 1.99292 0.00230 0.00000 -0.02170 -0.02141 1.97151 A24 1.85907 0.00046 0.00000 0.02645 0.02653 1.88560 A25 1.86410 -0.00407 0.00000 -0.04073 -0.04352 1.82058 A26 2.16654 0.01983 0.00000 -0.02025 -0.02844 2.13810 A27 2.25055 -0.01608 0.00000 0.07436 0.06295 2.31350 A28 1.94102 0.00168 0.00000 0.01876 0.01854 1.95956 A29 2.15336 -0.00307 0.00000 -0.03275 -0.03683 2.11653 A30 2.16924 0.00032 0.00000 -0.01092 -0.01420 2.15504 A31 1.95369 0.00177 0.00000 -0.01163 -0.01114 1.94255 A32 1.89439 -0.00234 0.00000 -0.00141 -0.00122 1.89318 A33 1.93086 0.00132 0.00000 0.01516 0.01467 1.94553 A34 1.82945 0.00138 0.00000 0.00903 0.00813 1.83758 A35 1.98772 -0.00189 0.00000 -0.00106 -0.00044 1.98729 A36 1.86026 -0.00048 0.00000 -0.01067 -0.01057 1.84969 A37 2.01672 0.00600 0.00000 0.07539 0.07595 2.09267 A38 2.09674 -0.00367 0.00000 -0.01916 -0.01932 2.07742 A39 2.16603 -0.00222 0.00000 -0.05598 -0.05637 2.10966 A40 2.17597 -0.01803 0.00000 0.06858 0.06692 2.24289 A41 1.99467 0.02785 0.00000 0.02591 0.02275 2.01742 A42 2.04198 -0.00772 0.00000 -0.04314 -0.04797 1.99401 A43 1.96232 0.00534 0.00000 0.05125 0.05134 2.01367 A44 1.82209 0.00020 0.00000 0.00013 -0.00005 1.82204 A45 1.95108 0.00061 0.00000 -0.02080 -0.02028 1.93080 A46 1.90276 -0.00448 0.00000 -0.01970 -0.02015 1.88261 A47 1.97065 -0.00337 0.00000 -0.02119 -0.02104 1.94962 A48 1.84416 0.00151 0.00000 0.00891 0.00862 1.85278 A49 1.95420 -0.00212 0.00000 -0.00086 -0.00183 1.95237 A50 1.90949 0.00141 0.00000 -0.00263 -0.00249 1.90700 A51 1.92019 0.00012 0.00000 0.00174 0.00201 1.92220 A52 1.94303 -0.00200 0.00000 -0.01301 -0.01242 1.93061 A53 1.88099 0.00299 0.00000 0.01590 0.01585 1.89684 A54 1.85304 -0.00027 0.00000 -0.00076 -0.00083 1.85220 A55 1.89557 0.00192 0.00000 -0.01744 -0.01966 1.87592 A56 1.94833 -0.00034 0.00000 0.00869 0.00940 1.95773 A57 1.90045 -0.00048 0.00000 0.00441 0.00503 1.90548 A58 1.95983 -0.00160 0.00000 -0.00131 -0.00029 1.95954 A59 1.89285 0.00023 0.00000 0.01199 0.01234 1.90519 A60 1.86517 0.00026 0.00000 -0.00551 -0.00590 1.85927 D1 -0.86647 0.00170 0.00000 -0.00840 -0.00712 -0.87359 D2 1.25791 0.00101 0.00000 -0.02623 -0.02561 1.23230 D3 -3.00534 0.00068 0.00000 -0.02976 -0.02915 -3.03449 D4 1.22466 0.00108 0.00000 -0.01870 -0.01810 1.20657 D5 -2.93414 0.00039 0.00000 -0.03652 -0.03658 -2.97073 D6 -0.91421 0.00006 0.00000 -0.04005 -0.04012 -0.95433 D7 -2.99200 0.00153 0.00000 -0.00469 -0.00392 -2.99591 D8 -0.86762 0.00085 0.00000 -0.02252 -0.02240 -0.89002 D9 1.15232 0.00052 0.00000 -0.02605 -0.02594 1.12638 D10 1.20979 0.00107 0.00000 0.08435 0.08793 1.29772 D11 -1.72835 0.00647 0.00000 0.21273 0.21439 -1.51396 D12 -0.82839 -0.00118 0.00000 0.07867 0.08061 -0.74778 D13 2.51666 0.00422 0.00000 0.20704 0.20707 2.72374 D14 -3.00687 -0.00137 0.00000 0.05528 0.05672 -2.95016 D15 0.33818 0.00403 0.00000 0.18365 0.18318 0.52135 D16 0.85894 -0.00104 0.00000 -0.03147 -0.03164 0.82731 D17 3.02059 -0.00082 0.00000 -0.03045 -0.03054 2.99005 D18 -1.23322 -0.00081 0.00000 -0.03057 -0.03070 -1.26392 D19 -1.25980 -0.00023 0.00000 -0.01483 -0.01470 -1.27450 D20 0.90184 -0.00001 0.00000 -0.01381 -0.01360 0.88824 D21 2.93122 0.00000 0.00000 -0.01393 -0.01377 2.91745 D22 2.97755 0.00030 0.00000 -0.00901 -0.00886 2.96869 D23 -1.14399 0.00052 0.00000 -0.00799 -0.00776 -1.15175 D24 0.88539 0.00052 0.00000 -0.00811 -0.00793 0.87746 D25 -0.93031 0.00067 0.00000 0.05025 0.05043 -0.87989 D26 1.15850 0.00067 0.00000 0.06773 0.06820 1.22671 D27 -3.03866 -0.00108 0.00000 0.07664 0.07707 -2.96159 D28 -3.11086 0.00161 0.00000 0.06174 0.06168 -3.04918 D29 -1.02204 0.00161 0.00000 0.07922 0.07946 -0.94259 D30 1.06397 -0.00013 0.00000 0.08813 0.08832 1.15230 D31 1.15574 0.00146 0.00000 0.06251 0.06245 1.21819 D32 -3.03862 0.00146 0.00000 0.08000 0.08022 -2.95840 D33 -0.95260 -0.00029 0.00000 0.08890 0.08909 -0.86352 D34 1.20171 -0.00132 0.00000 -0.03936 -0.04192 1.15979 D35 -1.87743 0.00453 0.00000 -0.25218 -0.24497 -2.12240 D36 -0.88606 -0.00034 0.00000 -0.04804 -0.05227 -0.93833 D37 2.31799 0.00552 0.00000 -0.26086 -0.25533 2.06267 D38 -3.01058 -0.00297 0.00000 -0.07192 -0.07599 -3.08657 D39 0.19348 0.00288 0.00000 -0.28474 -0.27904 -0.08557 D40 -1.53352 0.00087 0.00000 -0.05279 -0.05462 -1.58814 D41 1.40241 -0.00506 0.00000 -0.18554 -0.18735 1.21506 D42 1.54159 -0.00360 0.00000 0.16886 0.17299 1.71458 D43 -1.80567 -0.00953 0.00000 0.03611 0.04026 -1.76541 D44 -2.95482 -0.00669 0.00000 0.17637 0.17671 -2.77812 D45 -0.22179 -0.00155 0.00000 0.30690 0.31222 0.09043 D46 0.26368 -0.00038 0.00000 -0.08027 -0.08559 0.17809 D47 2.99672 0.00476 0.00000 0.05026 0.04992 3.04664 D48 -0.92506 0.00398 0.00000 0.00190 0.00317 -0.92190 D49 2.12805 0.00518 0.00000 0.00214 0.00338 2.13143 D50 1.08572 0.00525 0.00000 0.00550 0.00608 1.09179 D51 -2.14435 0.00644 0.00000 0.00574 0.00629 -2.13806 D52 3.12099 0.00404 0.00000 0.00032 0.00084 3.12183 D53 -0.10908 0.00523 0.00000 0.00056 0.00105 -0.10802 D54 0.94515 -0.00108 0.00000 0.02293 0.02328 0.96843 D55 -1.22494 -0.00017 0.00000 0.03108 0.03127 -1.19367 D56 3.00318 0.00001 0.00000 0.02991 0.02970 3.03287 D57 -1.10495 -0.00001 0.00000 0.02518 0.02563 -1.07932 D58 3.00814 0.00089 0.00000 0.03332 0.03362 3.04176 D59 0.95307 0.00107 0.00000 0.03215 0.03204 0.98512 D60 -3.13146 0.00067 0.00000 0.03298 0.03357 -3.09789 D61 0.98164 0.00157 0.00000 0.04113 0.04156 1.02319 D62 -1.07343 0.00176 0.00000 0.03996 0.03998 -1.03345 D63 -2.72481 0.00254 0.00000 0.04338 0.04397 -2.68085 D64 0.83530 -0.01009 0.00000 -0.10571 -0.10454 0.73076 D65 0.50920 0.00135 0.00000 0.04065 0.04147 0.55067 D66 -2.21387 -0.01127 0.00000 -0.10844 -0.10704 -2.32091 D67 2.72990 0.00466 0.00000 -0.01943 -0.01707 2.71284 D68 -1.49319 0.00214 0.00000 -0.01675 -0.01447 -1.50767 D69 0.49217 0.00429 0.00000 -0.01574 -0.01362 0.47855 D70 -0.78713 0.00597 0.00000 0.12677 0.12482 -0.66231 D71 1.27296 0.00346 0.00000 0.12945 0.12741 1.40037 D72 -3.02487 0.00561 0.00000 0.13045 0.12826 -2.89660 D73 0.82985 0.00143 0.00000 -0.02992 -0.03080 0.79905 D74 2.99248 -0.00159 0.00000 -0.04911 -0.04969 2.94279 D75 -1.26139 -0.00103 0.00000 -0.05056 -0.05100 -1.31239 D76 -1.18197 0.00089 0.00000 -0.04741 -0.04758 -1.22955 D77 0.98066 -0.00213 0.00000 -0.06660 -0.06647 0.91419 D78 3.00997 -0.00158 0.00000 -0.06805 -0.06777 2.94220 D79 3.05725 0.00397 0.00000 -0.03286 -0.03333 3.02393 D80 -1.06330 0.00095 0.00000 -0.05205 -0.05222 -1.11552 D81 0.96601 0.00151 0.00000 -0.05350 -0.05352 0.91249 D82 -0.92239 -0.00123 0.00000 -0.01785 -0.01799 -0.94039 D83 1.24086 -0.00137 0.00000 -0.02020 -0.02024 1.22061 D84 -2.98524 -0.00185 0.00000 -0.02009 -0.01977 -3.00501 D85 -3.06612 -0.00006 0.00000 -0.00428 -0.00453 -3.07065 D86 -0.90287 -0.00020 0.00000 -0.00663 -0.00678 -0.90965 D87 1.15422 -0.00068 0.00000 -0.00653 -0.00631 1.14791 D88 1.19165 -0.00040 0.00000 -0.00565 -0.00596 1.18569 D89 -2.92828 -0.00054 0.00000 -0.00800 -0.00821 -2.93650 D90 -0.87119 -0.00102 0.00000 -0.00789 -0.00774 -0.87893 Item Value Threshold Converged? Maximum Force 0.034612 0.000450 NO RMS Force 0.004996 0.000300 NO Maximum Displacement 0.530654 0.001800 NO RMS Displacement 0.155043 0.001200 NO Predicted change in Energy=-7.383236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.496324 -1.518061 -0.151424 2 6 0 3.371135 -0.231671 -0.450494 3 6 0 2.550273 1.066353 -0.617293 4 6 0 1.470090 1.296380 0.502848 5 6 0 0.764214 -0.035699 0.494930 6 6 0 1.715046 -0.928566 0.948330 7 1 0 3.221318 1.938404 -0.667276 8 1 0 4.075717 -0.094023 0.391357 9 1 0 3.979237 -0.423321 -1.348721 10 1 0 1.894875 -1.813226 -1.024756 11 1 0 3.142615 -2.370611 0.102063 12 1 0 1.921565 1.539475 1.477024 13 1 0 0.809716 2.137326 0.211255 14 1 0 2.073983 -0.948426 1.959880 15 1 0 2.019414 1.019183 -1.589254 16 6 0 -2.691664 -1.427166 -0.238524 17 6 0 -1.462806 -1.180186 0.568119 18 6 0 -0.637807 -0.160840 0.243611 19 6 0 -1.357823 1.131878 -0.139485 20 6 0 -2.641373 0.951303 -0.952731 21 6 0 -3.543381 -0.151821 -0.364339 22 1 0 -1.290879 -1.770472 1.453215 23 1 0 -2.385983 -1.679632 -1.278501 24 1 0 -3.249838 -2.300964 0.134143 25 1 0 -1.633486 1.595145 0.836173 26 1 0 -0.656368 1.839800 -0.630652 27 1 0 -3.182879 1.913882 -0.997955 28 1 0 -2.395332 0.687384 -1.999673 29 1 0 -3.992158 0.144366 0.596102 30 1 0 -4.383742 -0.342892 -1.058984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584151 0.000000 3 C 2.626621 1.544832 0.000000 4 C 3.066318 2.618735 1.573030 0.000000 5 C 2.369678 2.779977 2.375198 1.507568 0.000000 6 C 1.472195 2.277060 2.669922 2.282289 1.380893 7 H 3.569155 2.186016 1.101487 2.201859 3.359340 8 H 2.194761 1.106389 2.165832 2.955493 3.313636 9 H 2.197955 1.101512 2.189989 3.561109 3.726349 10 H 1.100714 2.238400 2.981199 3.490511 2.597584 11 H 1.099450 2.220947 3.561049 4.050283 3.356033 12 H 3.511511 2.992246 2.237248 1.100883 2.187497 13 H 4.042033 3.551187 2.205224 1.108292 2.191936 14 H 2.227209 2.829531 3.305754 2.743498 2.166713 15 H 2.955064 2.165309 1.108487 2.180708 2.651816 16 C 5.189515 6.183177 5.817130 5.028671 3.797002 17 C 4.038145 5.030333 4.749415 3.839209 2.504960 18 C 3.438150 4.069203 3.522926 2.575640 1.429854 19 C 4.677260 4.931434 3.937741 2.904608 2.503749 20 C 5.756369 6.148328 5.203743 4.375148 3.829872 21 C 6.195964 6.915514 6.219368 5.290008 4.393995 22 H 4.120860 5.265586 5.204712 4.234587 2.855022 23 H 5.013314 5.993879 5.687200 5.186439 3.971310 24 H 5.806278 6.961398 6.748686 5.945969 4.623224 25 H 5.265237 5.480785 4.460496 3.135690 2.919771 26 H 4.630805 4.532575 3.298628 2.470213 2.608158 27 H 6.689408 6.917963 5.807946 4.927863 4.648560 28 H 5.675236 6.041255 5.149136 4.644887 4.090064 29 H 6.739648 7.446802 6.717573 5.583188 4.760854 30 H 7.038465 7.779508 7.089543 6.276455 5.386136 6 7 8 9 10 6 C 0.000000 7 H 3.619193 0.000000 8 H 2.565044 2.445702 0.000000 9 H 3.264702 2.572266 1.773589 0.000000 10 H 2.169800 3.995244 3.117228 2.526135 0.000000 11 H 2.198549 4.377863 2.477342 2.568394 1.771230 12 H 2.532467 2.539000 2.913306 4.008916 4.183326 13 H 3.280640 2.574337 3.959560 4.363061 4.279270 14 H 1.073528 4.068429 2.682761 3.853903 3.112557 15 H 3.213363 1.771887 3.064381 2.445318 2.890797 16 C 4.590895 6.817202 6.926143 6.836751 4.669426 17 C 3.210392 5.761322 5.646790 5.819189 3.769883 18 C 2.573314 4.486578 4.716312 4.890962 3.279270 19 C 3.856332 4.679485 5.595354 5.689034 4.476314 20 C 5.111392 5.952059 6.929544 6.773395 5.312754 21 C 5.475169 7.086745 7.656700 7.591607 5.724599 22 H 3.162167 6.213869 5.721746 6.118806 4.036236 23 H 4.726659 6.701164 6.859748 6.488395 4.290451 24 H 5.215022 7.777556 7.655096 7.614720 5.296131 25 H 4.194563 5.093850 5.970439 6.352214 5.246845 26 H 3.972485 3.879113 5.213137 5.208279 4.473115 27 H 5.988088 6.412775 7.658268 7.541979 6.298860 28 H 5.310105 5.906530 6.942773 6.503271 5.060572 29 H 5.817854 7.539823 8.073992 8.224825 6.412215 30 H 6.447289 7.949508 8.586493 8.368383 6.448572 11 12 13 14 15 11 H 0.000000 12 H 4.320909 0.000000 13 H 5.076992 1.787682 0.000000 14 H 2.572172 2.538904 3.765359 0.000000 15 H 3.951309 3.111645 2.440378 4.058425 0.000000 16 C 5.919874 5.746820 5.016729 5.270063 5.477532 17 C 4.779564 4.435835 4.037028 3.807832 4.649446 18 C 4.381178 3.311006 2.716235 3.304493 3.436956 19 C 5.707865 3.678807 2.414989 4.529050 3.676991 20 C 6.752943 5.202890 3.830344 5.858913 4.704542 21 C 7.059965 6.009720 4.951864 6.131178 5.815183 22 H 4.673506 4.612603 4.607152 3.500681 5.291204 23 H 5.740105 6.042394 5.196252 5.559951 5.175683 24 H 6.392914 6.579948 6.015343 5.788415 6.462081 25 H 6.251183 3.612779 2.579480 4.634414 4.422455 26 H 5.718104 3.343386 1.716605 4.684002 2.958402 27 H 7.718730 5.685160 4.177670 6.676540 5.311683 28 H 6.666145 5.607948 4.154861 6.191018 4.446180 29 H 7.581172 6.139582 5.213252 6.312856 6.456012 30 H 7.880719 7.052059 5.893810 7.154189 6.567864 16 17 18 19 20 16 C 0.000000 17 C 1.490558 0.000000 18 C 2.460562 1.350925 0.000000 19 C 2.887498 2.420199 1.528498 0.000000 20 C 2.483896 2.871455 2.585029 1.530188 0.000000 21 C 1.538751 2.501160 2.968509 2.544622 1.541657 22 H 2.223070 1.077678 2.116734 3.311315 3.875626 23 H 1.112983 2.124078 2.771222 3.202976 2.663301 24 H 1.101799 2.153593 3.378583 3.929249 3.482638 25 H 3.377733 2.793465 2.103804 1.114682 2.151871 26 H 3.869013 3.347792 2.183401 1.111053 2.198501 27 H 3.461304 3.870981 3.510462 2.163175 1.105364 28 H 2.767811 3.309226 2.973331 2.175844 1.107374 29 H 2.203996 2.855318 3.386602 2.907918 2.207861 30 H 2.170698 3.446794 3.970129 3.489500 2.173035 21 22 23 24 25 21 C 0.000000 22 H 3.316217 0.000000 23 H 2.123550 2.944448 0.000000 24 H 2.225639 2.420515 1.768576 0.000000 25 H 2.853212 3.438822 3.970171 4.276109 0.000000 26 H 3.517431 4.216535 3.974629 4.945394 1.779380 27 H 2.190561 4.812729 3.691489 4.364751 2.422032 28 H 2.167163 4.379875 2.474458 3.770089 3.073510 29 H 1.100716 3.420256 3.069349 2.596937 2.779520 30 H 1.106908 4.232603 2.413732 2.557994 3.861543 26 27 28 29 30 26 H 0.000000 27 H 2.554145 0.000000 28 H 2.495251 1.768606 0.000000 29 H 3.937882 2.515380 3.095605 0.000000 30 H 4.340614 2.557113 2.429020 1.769200 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 2.471190 -1.396230 -0.530785 2 6 0 3.342557 -0.075189 -0.602235 3 6 0 2.527433 1.228657 -0.453697 4 6 0 1.508308 1.220779 0.744529 5 6 0 0.789491 -0.081216 0.497807 6 6 0 1.753163 -1.048016 0.706367 7 1 0 3.203846 2.092590 -0.356961 8 1 0 4.090609 -0.114536 0.211992 9 1 0 3.901975 -0.076086 -1.551118 10 1 0 1.822925 -1.504384 -1.413750 11 1 0 3.120925 -2.282364 -0.493314 12 1 0 2.011431 1.256988 1.723048 13 1 0 0.842445 2.103448 0.668163 14 1 0 2.163120 -1.276861 1.671783 15 1 0 1.947133 1.383604 -1.385355 16 6 0 -2.713280 -1.292813 -0.326724 17 6 0 -1.442356 -1.217545 0.448421 18 6 0 -0.624739 -0.152509 0.299430 19 6 0 -1.350264 1.191046 0.230304 20 6 0 -2.675471 1.182073 -0.534694 21 6 0 -3.557351 -0.019669 -0.141235 22 1 0 -1.231398 -1.978346 1.181953 23 1 0 -2.463733 -1.324033 -1.410921 24 1 0 -3.260498 -2.225260 -0.114458 25 1 0 -1.570985 1.441840 1.293742 26 1 0 -0.667698 1.985879 -0.139536 27 1 0 -3.208801 2.132750 -0.351384 28 1 0 -2.485956 1.141050 -1.624959 29 1 0 -3.953422 0.070709 0.881768 30 1 0 -4.434015 -0.063190 -0.815632 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0531415 0.5416148 0.4746791 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 407.4690816963 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.012910 0.003178 0.003888 Ang= -1.59 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) = 0.110876283857 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 1.0026 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 0.008798693 -0.002114584 -0.000900787 2 6 0.001886657 -0.001954817 -0.001458974 3 6 -0.001889615 0.001833970 -0.000004276 4 6 0.005321178 0.003215027 -0.006095958 5 6 -0.022099066 0.020640931 0.035930548 6 6 -0.012739758 -0.033019354 -0.002038503 7 1 0.000468265 -0.000315324 0.001067807 8 1 0.001581804 -0.000835311 -0.000711850 9 1 -0.000900732 0.000506893 -0.000763797 10 1 -0.000486640 0.000515975 -0.001971307 11 1 -0.000531941 -0.000321401 0.001049519 12 1 0.002088262 0.001582864 -0.000844849 13 1 0.002748207 0.000479938 0.002037116 14 1 0.011796829 0.011200101 0.000106940 15 1 0.000131539 0.000915719 0.000017826 16 6 -0.007641679 0.004028432 0.002389552 17 6 0.007149806 -0.010857258 0.004973955 18 6 0.000032592 0.020047421 -0.014592378 19 6 0.001461102 -0.000849923 -0.007422461 20 6 -0.001293892 0.000547574 -0.000632410 21 6 0.000197807 -0.000751624 -0.005000646 22 1 0.006164767 -0.013735356 -0.006421980 23 1 0.002690821 -0.005879750 0.000215338 24 1 -0.003021770 0.002593737 0.001526075 25 1 0.001446991 0.001614197 -0.000212617 26 1 -0.004329053 -0.000414088 -0.002614304 27 1 -0.000988814 -0.000449199 -0.000047307 28 1 0.001045717 0.000684188 0.000020156 29 1 0.002416791 0.000219426 0.000808299 30 1 -0.001504868 0.000871595 0.001591271 ------------------------------------------------------------------- Cartesian Forces: Max 0.035930548 RMS 0.007661538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023296916 RMS 0.004220667 Search for a saddle point. Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10512 -0.00045 0.00295 0.00318 0.00345 Eigenvalues --- 0.00635 0.00872 0.01167 0.01660 0.02067 Eigenvalues --- 0.02508 0.02784 0.03036 0.03082 0.03096 Eigenvalues --- 0.03136 0.03189 0.03290 0.03384 0.03438 Eigenvalues --- 0.03547 0.03590 0.04431 0.04480 0.04578 Eigenvalues --- 0.04635 0.05226 0.05871 0.06026 0.06048 Eigenvalues --- 0.06580 0.06602 0.06716 0.06774 0.07113 Eigenvalues --- 0.07143 0.07224 0.07244 0.07417 0.07840 Eigenvalues --- 0.08650 0.08855 0.09499 0.09507 0.09608 Eigenvalues --- 0.10051 0.11757 0.12369 0.13326 0.13986 Eigenvalues --- 0.15934 0.16292 0.22754 0.24384 0.24453 Eigenvalues --- 0.24643 0.25129 0.25348 0.25385 0.25399 Eigenvalues --- 0.25429 0.25449 0.25458 0.25558 0.25708 Eigenvalues --- 0.26254 0.26546 0.26965 0.27027 0.27519 Eigenvalues --- 0.27773 0.30632 0.30753 0.34403 0.34461 Eigenvalues --- 0.35338 0.35753 0.38287 0.38957 0.42585 Eigenvalues --- 0.43395 0.47635 0.54102 0.60128 Eigenvectors required to have negative eigenvalues: D66 D43 A40 D51 D49 1 0.30867 0.30709 0.26627 -0.26515 -0.26088 D53 A27 D64 A41 A26 1 -0.23881 0.23075 0.20784 -0.20334 -0.19865 RFO step: Lambda0=1.535055469D-02 Lambda=-8.58291245D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12107706 RMS(Int)= 0.01217162 Iteration 2 RMS(Cart)= 0.03889365 RMS(Int)= 0.00194116 Iteration 3 RMS(Cart)= 0.00106724 RMS(Int)= 0.00188796 Iteration 4 RMS(Cart)= 0.00000338 RMS(Int)= 0.00188796 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00188796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99361 0.00074 0.00000 -0.00098 -0.00239 2.99122 R2 2.78205 0.00701 0.00000 -0.00442 -0.00243 2.77961 R3 2.08005 0.00169 0.00000 0.00407 0.00407 2.08412 R4 2.07766 0.00018 0.00000 0.00264 0.00264 2.08030 R5 2.91931 0.00402 0.00000 -0.00166 -0.00241 2.91689 R6 2.09077 0.00036 0.00000 -0.00104 -0.00104 2.08973 R7 2.08156 0.00004 0.00000 -0.00104 -0.00104 2.08051 R8 2.97260 0.00134 0.00000 -0.00629 -0.00777 2.96482 R9 2.08151 -0.00001 0.00000 -0.00036 -0.00036 2.08115 R10 2.09474 -0.00012 0.00000 0.00121 0.00121 2.09594 R11 2.84889 0.00962 0.00000 0.00875 0.01064 2.85953 R12 2.08037 0.00046 0.00000 0.00472 0.00472 2.08509 R13 2.09437 -0.00181 0.00000 -0.00569 -0.00569 2.08868 R14 2.60951 0.01749 0.00000 0.02564 0.02560 2.63511 R15 2.70203 0.00092 0.00000 0.00528 0.00528 2.70731 R16 2.02867 0.00384 0.00000 -0.00405 -0.00405 2.02462 R17 2.81675 0.00455 0.00000 0.00002 -0.00012 2.81663 R18 2.90782 0.00094 0.00000 0.00712 0.00716 2.91498 R19 2.10323 0.00187 0.00000 0.00195 0.00195 2.10518 R20 2.08210 -0.00001 0.00000 -0.00088 -0.00088 2.08122 R21 2.55288 0.01114 0.00000 0.01886 0.01924 2.57211 R22 2.03652 0.00323 0.00000 -0.00003 -0.00003 2.03649 R23 2.88844 0.00338 0.00000 0.00683 0.00687 2.89531 R24 2.89164 0.00134 0.00000 0.00029 0.00043 2.89207 R25 2.10644 0.00013 0.00000 0.00151 0.00151 2.10796 R26 2.09958 -0.00184 0.00000 -0.00879 -0.00879 2.09080 R27 2.91331 0.00289 0.00000 0.00127 0.00085 2.91416 R28 2.08884 0.00010 0.00000 -0.00121 -0.00121 2.08762 R29 2.09263 0.00005 0.00000 0.00047 0.00047 2.09310 R30 2.08005 -0.00022 0.00000 -0.00213 -0.00213 2.07792 R31 2.09175 -0.00001 0.00000 0.00025 0.00025 2.09200 A1 1.67995 0.00104 0.00000 0.03184 0.03365 1.71360 A2 1.94949 -0.00082 0.00000 -0.00788 -0.00919 1.94031 A3 1.92686 0.00002 0.00000 -0.00325 -0.00308 1.92378 A4 1.99336 -0.00108 0.00000 0.00146 0.00127 1.99463 A5 2.03781 0.00027 0.00000 -0.01519 -0.01615 2.02166 A6 1.87150 0.00053 0.00000 -0.00469 -0.00450 1.86700 A7 1.99243 0.00211 0.00000 -0.02050 -0.02147 1.97096 A8 1.88499 -0.00097 0.00000 0.00356 0.00322 1.88821 A9 1.89392 -0.00026 0.00000 0.00208 0.00301 1.89692 A10 1.89231 -0.00051 0.00000 0.00621 0.00679 1.89910 A11 1.92996 -0.00062 0.00000 0.00588 0.00577 1.93573 A12 1.86560 0.00013 0.00000 0.00424 0.00404 1.86964 A13 1.99420 0.00316 0.00000 -0.01133 -0.01418 1.98002 A14 1.92453 -0.00185 0.00000 0.01098 0.01083 1.93536 A15 1.88956 0.00014 0.00000 -0.00249 -0.00065 1.88891 A16 1.91228 -0.00081 0.00000 -0.00175 -0.00014 1.91214 A17 1.87733 -0.00133 0.00000 0.00619 0.00634 1.88366 A18 1.86049 0.00056 0.00000 -0.00113 -0.00157 1.85892 A19 1.76051 0.00002 0.00000 0.00420 0.00604 1.76655 A20 1.96147 -0.00141 0.00000 -0.00530 -0.00723 1.95424 A21 1.91003 -0.00040 0.00000 0.01471 0.01548 1.92552 A22 1.97336 0.00139 0.00000 -0.00640 -0.00580 1.96756 A23 1.97151 0.00115 0.00000 0.00827 0.00642 1.97793 A24 1.88560 -0.00076 0.00000 -0.01332 -0.01299 1.87261 A25 1.82058 -0.00202 0.00000 0.01038 0.00697 1.82755 A26 2.13810 0.01884 0.00000 -0.03721 -0.04531 2.09279 A27 2.31350 -0.01575 0.00000 0.05716 0.04786 2.36136 A28 1.95956 0.00021 0.00000 0.01679 0.01362 1.97318 A29 2.11653 -0.00205 0.00000 0.02816 0.02539 2.14192 A30 2.15504 -0.00017 0.00000 0.00036 -0.00360 2.15144 A31 1.94255 0.00224 0.00000 0.00044 -0.00137 1.94117 A32 1.89318 -0.00150 0.00000 0.00020 0.00038 1.89356 A33 1.94553 -0.00072 0.00000 -0.00348 -0.00254 1.94299 A34 1.83758 -0.00029 0.00000 -0.00492 -0.00389 1.83368 A35 1.98729 0.00015 0.00000 0.00235 0.00236 1.98965 A36 1.84969 -0.00011 0.00000 0.00555 0.00529 1.85498 A37 2.09267 -0.00390 0.00000 -0.00799 -0.00919 2.08348 A38 2.07742 -0.00108 0.00000 0.00122 0.00044 2.07786 A39 2.10966 0.00500 0.00000 0.00113 0.00074 2.11039 A40 2.24289 -0.02330 0.00000 0.02415 0.01544 2.25833 A41 2.01742 0.01980 0.00000 -0.01550 -0.02076 1.99666 A42 1.99401 0.00395 0.00000 -0.05454 -0.05915 1.93486 A43 2.01367 -0.00076 0.00000 -0.00449 -0.00608 2.00759 A44 1.82204 -0.00009 0.00000 -0.01618 -0.01564 1.80641 A45 1.93080 0.00337 0.00000 0.02277 0.02331 1.95411 A46 1.88261 -0.00092 0.00000 0.00690 0.00746 1.89007 A47 1.94962 -0.00166 0.00000 -0.00316 -0.00298 1.94664 A48 1.85278 0.00009 0.00000 -0.00778 -0.00789 1.84489 A49 1.95237 0.00052 0.00000 -0.00030 -0.00126 1.95112 A50 1.90700 -0.00031 0.00000 0.00249 0.00301 1.91001 A51 1.92220 -0.00008 0.00000 -0.00113 -0.00113 1.92107 A52 1.93061 -0.00067 0.00000 0.00661 0.00681 1.93742 A53 1.89684 0.00045 0.00000 -0.00944 -0.00909 1.88775 A54 1.85220 0.00007 0.00000 0.00182 0.00169 1.85390 A55 1.87592 0.00175 0.00000 0.00221 0.00189 1.87781 A56 1.95773 -0.00066 0.00000 0.00237 0.00222 1.95995 A57 1.90548 -0.00020 0.00000 -0.00479 -0.00446 1.90102 A58 1.95954 -0.00052 0.00000 0.00472 0.00454 1.96408 A59 1.90519 -0.00074 0.00000 -0.00495 -0.00459 1.90061 A60 1.85927 0.00032 0.00000 -0.00012 -0.00017 1.85910 D1 -0.87359 0.00174 0.00000 -0.01919 -0.01953 -0.89312 D2 1.23230 0.00175 0.00000 -0.02196 -0.02238 1.20992 D3 -3.03449 0.00126 0.00000 -0.01402 -0.01432 -3.04881 D4 1.20657 0.00077 0.00000 -0.00382 -0.00385 1.20272 D5 -2.97073 0.00078 0.00000 -0.00658 -0.00670 -2.97742 D6 -0.95433 0.00029 0.00000 0.00135 0.00136 -0.95297 D7 -2.99591 0.00091 0.00000 -0.01698 -0.01734 -3.01325 D8 -0.89002 0.00092 0.00000 -0.01975 -0.02019 -0.91021 D9 1.12638 0.00043 0.00000 -0.01181 -0.01214 1.11424 D10 1.29772 -0.00294 0.00000 -0.04319 -0.04291 1.25481 D11 -1.51396 0.00319 0.00000 -0.18148 -0.18346 -1.69742 D12 -0.74778 -0.00220 0.00000 -0.05251 -0.05203 -0.79981 D13 2.72374 0.00394 0.00000 -0.19080 -0.19258 2.53115 D14 -2.95016 -0.00218 0.00000 -0.03303 -0.03209 -2.98225 D15 0.52135 0.00395 0.00000 -0.17132 -0.17264 0.34872 D16 0.82731 -0.00050 0.00000 0.06080 0.05990 0.88721 D17 2.99005 -0.00067 0.00000 0.05870 0.05759 3.04764 D18 -1.26392 -0.00094 0.00000 0.06194 0.06132 -1.20260 D19 -1.27450 -0.00027 0.00000 0.06514 0.06490 -1.20960 D20 0.88824 -0.00044 0.00000 0.06304 0.06259 0.95083 D21 2.91745 -0.00070 0.00000 0.06628 0.06632 2.98377 D22 2.96869 0.00022 0.00000 0.05305 0.05261 3.02130 D23 -1.15175 0.00005 0.00000 0.05094 0.05031 -1.10145 D24 0.87746 -0.00021 0.00000 0.05419 0.05403 0.93149 D25 -0.87989 -0.00079 0.00000 -0.06202 -0.06385 -0.94374 D26 1.22671 0.00020 0.00000 -0.06955 -0.07050 1.15621 D27 -2.96159 -0.00194 0.00000 -0.07975 -0.08109 -3.04268 D28 -3.04918 -0.00004 0.00000 -0.06680 -0.06760 -3.11679 D29 -0.94259 0.00095 0.00000 -0.07433 -0.07425 -1.01684 D30 1.15230 -0.00119 0.00000 -0.08453 -0.08484 1.06745 D31 1.21819 0.00044 0.00000 -0.06793 -0.06913 1.14906 D32 -2.95840 0.00143 0.00000 -0.07545 -0.07578 -3.03418 D33 -0.86352 -0.00071 0.00000 -0.08565 -0.08637 -0.94989 D34 1.15979 -0.00207 0.00000 0.00497 0.00679 1.16658 D35 -2.12240 0.00294 0.00000 0.20329 0.19733 -1.92507 D36 -0.93833 -0.00107 0.00000 0.01171 0.01443 -0.92390 D37 2.06267 0.00395 0.00000 0.21004 0.20497 2.26763 D38 -3.08657 -0.00204 0.00000 0.02808 0.03132 -3.05525 D39 -0.08557 0.00297 0.00000 0.22640 0.22185 0.13629 D40 -1.58814 0.00377 0.00000 0.07098 0.07263 -1.51551 D41 1.21506 -0.00294 0.00000 0.21904 0.22046 1.43552 D42 1.71458 -0.00629 0.00000 -0.14440 -0.15005 1.56452 D43 -1.76541 -0.01299 0.00000 0.00366 -0.00222 -1.76763 D44 -2.77812 -0.00710 0.00000 -0.15265 -0.15142 -2.92953 D45 0.09043 -0.00343 0.00000 -0.37470 -0.37655 -0.28612 D46 0.17809 0.00215 0.00000 0.10081 0.10266 0.28075 D47 3.04664 0.00582 0.00000 -0.12124 -0.12247 2.92417 D48 -0.92190 0.00642 0.00000 -0.06022 -0.06108 -0.98298 D49 2.13143 0.00698 0.00000 -0.13228 -0.13329 1.99814 D50 1.09179 0.00643 0.00000 -0.06581 -0.06632 1.02548 D51 -2.13806 0.00698 0.00000 -0.13787 -0.13853 -2.27659 D52 3.12183 0.00499 0.00000 -0.06091 -0.06110 3.06073 D53 -0.10802 0.00554 0.00000 -0.13298 -0.13331 -0.24133 D54 0.96843 0.00035 0.00000 -0.03254 -0.03303 0.93541 D55 -1.19367 0.00022 0.00000 -0.04159 -0.04157 -1.23525 D56 3.03287 0.00035 0.00000 -0.03979 -0.03984 2.99304 D57 -1.07932 0.00116 0.00000 -0.03014 -0.03053 -1.10985 D58 3.04176 0.00103 0.00000 -0.03919 -0.03908 3.00268 D59 0.98512 0.00116 0.00000 -0.03740 -0.03734 0.94778 D60 -3.09789 0.00139 0.00000 -0.03500 -0.03572 -3.13361 D61 1.02319 0.00126 0.00000 -0.04406 -0.04427 0.97892 D62 -1.03345 0.00139 0.00000 -0.04226 -0.04253 -1.07598 D63 -2.68085 -0.00098 0.00000 -0.08321 -0.08426 -2.76510 D64 0.73076 -0.00674 0.00000 0.13150 0.13012 0.86088 D65 0.55067 -0.00122 0.00000 -0.00978 -0.01064 0.54003 D66 -2.32091 -0.00698 0.00000 0.20493 0.20374 -2.11717 D67 2.71284 0.00461 0.00000 0.04676 0.04345 2.75628 D68 -1.50767 0.00299 0.00000 0.04189 0.03896 -1.46871 D69 0.47855 0.00455 0.00000 0.03456 0.03174 0.51029 D70 -0.66231 0.00290 0.00000 -0.13145 -0.12925 -0.79157 D71 1.40037 0.00128 0.00000 -0.13632 -0.13374 1.26662 D72 -2.89660 0.00284 0.00000 -0.14365 -0.14096 -3.03756 D73 0.79905 -0.00112 0.00000 0.06420 0.06439 0.86344 D74 2.94279 -0.00183 0.00000 0.07415 0.07434 3.01713 D75 -1.31239 -0.00197 0.00000 0.07715 0.07749 -1.23490 D76 -1.22955 0.00009 0.00000 0.08243 0.08249 -1.14707 D77 0.91419 -0.00063 0.00000 0.09238 0.09244 1.00663 D78 2.94220 -0.00077 0.00000 0.09538 0.09559 3.03778 D79 3.02393 0.00146 0.00000 0.08945 0.08922 3.11314 D80 -1.11552 0.00074 0.00000 0.09940 0.09917 -1.01635 D81 0.91249 0.00060 0.00000 0.10240 0.10232 1.01481 D82 -0.94039 -0.00113 0.00000 0.02484 0.02549 -0.91490 D83 1.22061 -0.00108 0.00000 0.03247 0.03264 1.25325 D84 -3.00501 -0.00148 0.00000 0.03199 0.03221 -2.97280 D85 -3.07065 -0.00062 0.00000 0.01717 0.01764 -3.05301 D86 -0.90965 -0.00056 0.00000 0.02480 0.02479 -0.88486 D87 1.14791 -0.00097 0.00000 0.02432 0.02437 1.17228 D88 1.18569 -0.00059 0.00000 0.01679 0.01714 1.20283 D89 -2.93650 -0.00054 0.00000 0.02442 0.02429 -2.91221 D90 -0.87893 -0.00094 0.00000 0.02394 0.02386 -0.85507 Item Value Threshold Converged? Maximum Force 0.023297 0.000450 NO RMS Force 0.004221 0.000300 NO Maximum Displacement 0.630952 0.001800 NO RMS Displacement 0.145355 0.001200 NO Predicted change in Energy= 3.335292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.557071 -1.513366 -0.009576 2 6 0 3.362232 -0.235243 -0.482486 3 6 0 2.451252 0.977620 -0.768216 4 6 0 1.457140 1.301020 0.401678 5 6 0 0.773984 -0.036599 0.585640 6 6 0 1.774250 -0.882263 1.063956 7 1 0 3.049944 1.872138 -1.001161 8 1 0 4.077985 0.036550 0.315453 9 1 0 3.954005 -0.500409 -1.372208 10 1 0 1.948854 -1.927472 -0.831101 11 1 0 3.252659 -2.305968 0.306348 12 1 0 1.984557 1.638935 1.310023 13 1 0 0.764206 2.109142 0.104301 14 1 0 2.064380 -0.925369 2.094407 15 1 0 1.851420 0.755131 -1.674229 16 6 0 -2.660849 -1.410813 -0.368074 17 6 0 -1.459493 -1.212547 0.491585 18 6 0 -0.600673 -0.193730 0.214013 19 6 0 -1.359847 1.123629 0.025208 20 6 0 -2.610397 1.030200 -0.852047 21 6 0 -3.525342 -0.134438 -0.422412 22 1 0 -1.368376 -1.780847 1.402680 23 1 0 -2.321886 -1.575730 -1.416376 24 1 0 -3.216505 -2.316107 -0.077179 25 1 0 -1.677531 1.391754 1.060335 26 1 0 -0.692544 1.942144 -0.304737 27 1 0 -3.153107 1.991959 -0.822106 28 1 0 -2.321862 0.870550 -1.909440 29 1 0 -4.039020 0.062371 0.529688 30 1 0 -4.316506 -0.268940 -1.184978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582886 0.000000 3 C 2.606097 1.543554 0.000000 4 C 3.049549 2.602157 1.568916 0.000000 5 C 2.390507 2.807023 2.382182 1.513198 0.000000 6 C 1.470908 2.309070 2.697100 2.303453 1.394442 7 H 3.561994 2.192624 1.101298 2.197989 3.367670 8 H 2.195692 1.105839 2.169379 2.911210 3.315836 9 H 2.198698 1.100960 2.192633 3.553329 3.763086 10 H 1.102867 2.232220 2.948884 3.490657 2.638726 11 H 1.100849 2.218596 3.546673 4.030303 3.372221 12 H 3.464985 2.936600 2.230296 1.103380 2.190350 13 H 4.043501 3.548266 2.210826 1.105283 2.199087 14 H 2.239470 2.966660 3.459139 2.861972 2.175181 15 H 2.900879 2.164173 1.109125 2.182393 2.625778 16 C 5.231227 6.137798 5.656705 4.990430 3.820486 17 C 4.058872 5.015273 4.655949 3.851344 2.525890 18 C 3.429691 4.023860 3.413368 2.550312 1.432648 19 C 4.721991 4.939869 3.895551 2.847563 2.492678 20 C 5.820844 6.116389 5.062617 4.264977 3.828713 21 C 6.250410 6.888573 6.089001 5.250219 4.417007 22 H 4.180329 5.321785 5.187629 4.299239 2.880914 23 H 5.078110 5.914241 5.451840 5.085474 3.995173 24 H 5.829507 6.911877 6.591634 5.929239 4.643220 25 H 5.245597 5.516033 4.534530 3.204407 2.876709 26 H 4.752648 4.605845 3.320929 2.351851 2.618949 27 H 6.749344 6.893867 5.695668 4.819691 4.638840 28 H 5.752959 5.963883 4.908817 4.450554 4.078309 29 H 6.803100 7.476069 6.681757 5.635461 4.814347 30 H 7.083518 7.710878 6.894212 6.190092 5.394642 6 7 8 9 10 6 C 0.000000 7 H 3.671352 0.000000 8 H 2.590688 2.481878 0.000000 9 H 3.291206 2.565927 1.775357 0.000000 10 H 2.171218 3.959590 3.115311 2.519907 0.000000 11 H 2.187829 4.382607 2.483674 2.563099 1.771146 12 H 2.541893 2.555583 2.817667 3.955993 4.159922 13 H 3.299944 2.550061 3.914249 4.377745 4.309596 14 H 1.071384 4.287181 2.853869 3.970981 3.094536 15 H 3.191343 1.771209 3.071283 2.467481 2.813666 16 C 4.690435 6.617531 6.926323 6.752289 4.661620 17 C 3.300574 5.663796 5.679342 5.769473 3.725245 18 C 2.614716 4.367089 4.685420 4.832726 3.255490 19 C 3.863310 4.589112 5.553016 5.729510 4.581482 20 C 5.153030 5.724557 6.861840 6.760526 5.434615 21 C 5.554657 6.898962 7.640959 7.548290 5.774844 22 H 3.286075 6.216454 5.843616 6.137366 4.001912 23 H 4.838520 6.396620 6.823271 6.367501 4.324985 24 H 5.316553 7.593650 7.674551 7.509332 5.234536 25 H 4.133517 5.179725 5.959646 6.419637 5.267396 26 H 3.991950 3.807377 5.174346 5.356862 4.714654 27 H 6.008097 6.206791 7.576698 7.551526 6.433664 28 H 5.356452 5.539355 6.826694 6.446290 5.218310 29 H 5.913704 7.474769 8.119873 8.235434 6.454910 30 H 6.521593 7.673499 8.533000 8.275867 6.490816 11 12 13 14 15 11 H 0.000000 12 H 4.263533 0.000000 13 H 5.072122 1.778796 0.000000 14 H 2.552492 2.682776 3.854767 0.000000 15 H 3.905955 3.115220 2.485668 4.131834 0.000000 16 C 6.018782 5.804892 4.933987 5.350445 5.172807 17 C 4.840895 4.545577 4.016023 3.881905 4.418671 18 C 4.395253 3.353105 2.679207 3.342706 3.237060 19 C 5.754684 3.619575 2.342881 4.495031 3.651864 20 C 6.844511 5.114559 3.669696 5.861688 4.545268 21 C 7.154575 6.041951 4.869425 6.181015 5.591775 22 H 4.778250 4.790162 4.622306 3.604739 5.125002 23 H 5.880186 6.026008 5.041300 5.655784 4.787054 24 H 6.480531 6.679651 5.954984 5.876878 6.137340 25 H 6.208737 3.678903 2.718590 4.521091 4.509615 26 H 5.829623 3.141059 1.522275 4.645337 3.123501 27 H 7.796116 5.573705 4.027072 6.651242 5.225050 28 H 6.787877 5.431446 3.887555 6.204453 4.181499 29 H 7.669909 6.275186 5.238436 6.377733 6.327278 30 H 7.979085 7.040484 5.755967 7.204233 6.271475 16 17 18 19 20 16 C 0.000000 17 C 1.490497 0.000000 18 C 2.462609 1.361104 0.000000 19 C 2.875878 2.384356 1.532131 0.000000 20 C 2.489040 2.856544 2.583308 1.530419 0.000000 21 C 1.542541 2.503087 2.993700 2.544104 1.542106 22 H 2.223282 1.077665 2.126320 3.214573 3.811613 23 H 1.114016 2.125075 2.744206 3.207837 2.681898 24 H 1.101332 2.151379 3.381103 3.910172 3.487916 25 H 3.295701 2.674584 2.095148 1.115483 2.158278 26 H 3.888516 3.342815 2.199886 1.106401 2.193023 27 H 3.468042 3.855252 3.516489 2.165114 1.104722 28 H 2.774047 3.293615 2.933298 2.175405 1.107620 29 H 2.208077 2.877643 3.462292 2.925532 2.210622 30 H 2.170807 3.444384 3.971177 3.485058 2.170119 21 22 23 24 25 21 C 0.000000 22 H 3.270187 0.000000 23 H 2.124522 2.983008 0.000000 24 H 2.230302 2.427358 1.772555 0.000000 25 H 2.818192 3.205958 3.918578 4.172603 0.000000 26 H 3.514369 4.151226 4.033105 4.955287 1.771031 27 H 2.195422 4.729587 3.711130 4.372456 2.466000 28 H 2.160930 4.348469 2.495475 3.783167 3.083243 29 H 1.099588 3.360343 3.069054 2.588818 2.761426 30 H 1.107040 4.203963 2.395778 2.574512 3.842333 26 27 28 29 30 26 H 0.000000 27 H 2.514861 0.000000 28 H 2.525483 1.769413 0.000000 29 H 3.927940 2.517042 3.090491 0.000000 30 H 4.335530 2.568431 2.408710 1.768289 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 2.552760 -1.379766 -0.407200 2 6 0 3.324582 -0.017638 -0.640488 3 6 0 2.393678 1.213308 -0.613114 4 6 0 1.464898 1.265620 0.650266 5 6 0 0.799046 -0.091513 0.582454 6 6 0 1.828193 -1.002947 0.816148 7 1 0 2.974447 2.146439 -0.682616 8 1 0 4.082485 0.090659 0.157468 9 1 0 3.867012 -0.078860 -1.596592 10 1 0 1.901545 -1.620399 -1.264131 11 1 0 3.268415 -2.209909 -0.304389 12 1 0 2.040619 1.412115 1.580067 13 1 0 0.752858 2.107046 0.568703 14 1 0 2.175509 -1.258477 1.796932 15 1 0 1.745269 1.177944 -1.512266 16 6 0 -2.677438 -1.288166 -0.455907 17 6 0 -1.430922 -1.256920 0.360673 18 6 0 -0.593476 -0.188665 0.260080 19 6 0 -1.367875 1.126339 0.396079 20 6 0 -2.664958 1.200469 -0.412786 21 6 0 -3.549313 -0.043378 -0.191761 22 1 0 -1.286615 -2.003635 1.124187 23 1 0 -2.396711 -1.221952 -1.531937 24 1 0 -3.211961 -2.243397 -0.334452 25 1 0 -1.628552 1.164114 1.480018 26 1 0 -0.723669 2.006842 0.212127 27 1 0 -3.209448 2.125183 -0.150402 28 1 0 -2.435110 1.272937 -1.493869 29 1 0 -4.009986 -0.060894 0.806521 30 1 0 -4.381150 -0.026222 -0.922029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0348015 0.5444342 0.4789454 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 407.7036909671 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.002219 -0.000496 -0.007184 Ang= -0.86 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) = 0.121969125082 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 1.0028 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 0.007356476 -0.002927170 -0.002629588 2 6 -0.001099281 -0.002109616 -0.000008995 3 6 -0.001489300 0.000485309 0.000229914 4 6 0.007581059 -0.001048484 0.003093287 5 6 -0.011388974 0.017430871 0.018448297 6 6 -0.023602699 -0.027166210 -0.001571620 7 1 0.000907504 -0.000366444 0.001312775 8 1 0.001366236 -0.000676255 -0.000670702 9 1 -0.000829925 0.000419105 -0.000694139 10 1 -0.000465242 0.000859595 -0.001434615 11 1 -0.000527268 -0.000165656 0.000750240 12 1 0.001790521 0.000723726 -0.001400855 13 1 0.002426659 0.002688839 0.000072283 14 1 0.013368690 0.013905428 -0.000659137 15 1 0.000005498 0.001264189 -0.000144848 16 6 -0.006873717 0.005722416 0.001080673 17 6 0.010143833 -0.006714325 0.002563111 18 6 -0.001055816 0.014773875 0.007275809 19 6 -0.003865759 -0.001664989 -0.011813252 20 6 -0.000929196 -0.000109296 -0.000689657 21 6 0.001054402 -0.001412754 -0.005163957 22 1 0.008456022 -0.016088556 -0.007844954 23 1 0.002170265 -0.005971570 0.000375019 24 1 -0.003240741 0.002535641 0.001345036 25 1 0.000824252 0.002580046 -0.000271308 26 1 -0.002826268 0.001534892 -0.004745555 27 1 -0.001294909 -0.000667582 0.000189728 28 1 0.001394898 0.001338652 -0.000039587 29 1 0.002561953 0.000246503 0.001298207 30 1 -0.001919172 0.000579821 0.001748390 ------------------------------------------------------------------- Cartesian Forces: Max 0.027166210 RMS 0.006523554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031526835 RMS 0.005312041 Search for a saddle point. Step number 10 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02579 -0.00576 0.00250 0.00310 0.00346 Eigenvalues --- 0.00650 0.01020 0.01176 0.01613 0.02286 Eigenvalues --- 0.02516 0.02834 0.03053 0.03083 0.03100 Eigenvalues --- 0.03142 0.03200 0.03353 0.03381 0.03444 Eigenvalues --- 0.03554 0.03692 0.04469 0.04481 0.04622 Eigenvalues --- 0.04667 0.05282 0.05915 0.06037 0.06446 Eigenvalues --- 0.06592 0.06610 0.06723 0.06794 0.07126 Eigenvalues --- 0.07143 0.07229 0.07238 0.07506 0.07948 Eigenvalues --- 0.08649 0.08844 0.09492 0.09526 0.09681 Eigenvalues --- 0.10656 0.11580 0.12663 0.13288 0.13934 Eigenvalues --- 0.16097 0.16316 0.23809 0.24424 0.24454 Eigenvalues --- 0.24643 0.25194 0.25385 0.25398 0.25400 Eigenvalues --- 0.25436 0.25452 0.25544 0.25558 0.26018 Eigenvalues --- 0.26258 0.26758 0.26969 0.27286 0.27523 Eigenvalues --- 0.28398 0.30624 0.31535 0.34416 0.34461 Eigenvalues --- 0.35681 0.35919 0.38381 0.38981 0.42941 Eigenvalues --- 0.43401 0.47586 0.53978 0.60192 Eigenvectors required to have negative eigenvalues: D43 D65 D63 D45 D67 1 -0.34726 -0.22417 -0.22084 -0.21846 0.21276 D42 D13 D68 D66 D11 1 -0.20804 0.17097 0.17011 -0.16845 0.16579 RFO step: Lambda0=1.829714008D-02 Lambda=-3.00357723D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16115939 RMS(Int)= 0.01145181 Iteration 2 RMS(Cart)= 0.01942787 RMS(Int)= 0.00189137 Iteration 3 RMS(Cart)= 0.00020660 RMS(Int)= 0.00188507 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00188507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99122 -0.00122 0.00000 -0.00242 -0.00307 2.98815 R2 2.77961 0.00594 0.00000 -0.00252 -0.00217 2.77744 R3 2.08412 0.00100 0.00000 0.00746 0.00746 2.09158 R4 2.08030 0.00000 0.00000 0.00120 0.00120 2.08151 R5 2.91689 0.00076 0.00000 0.00522 0.00440 2.92129 R6 2.08973 0.00023 0.00000 -0.00559 -0.00559 2.08415 R7 2.08051 0.00001 0.00000 0.00914 0.00914 2.08965 R8 2.96482 0.00053 0.00000 -0.00625 -0.00641 2.95842 R9 2.08115 -0.00008 0.00000 0.00284 0.00284 2.08399 R10 2.09594 -0.00014 0.00000 -0.00204 -0.00204 2.09390 R11 2.85953 0.00685 0.00000 -0.02188 -0.02119 2.83834 R12 2.08509 -0.00008 0.00000 0.00735 0.00735 2.09244 R13 2.08868 0.00043 0.00000 -0.00691 -0.00691 2.08177 R14 2.63511 0.00522 0.00000 0.01075 0.01146 2.64658 R15 2.70731 -0.00024 0.00000 -0.01574 -0.01574 2.69157 R16 2.02462 0.00243 0.00000 -0.00721 -0.00721 2.01741 R17 2.81663 0.00542 0.00000 0.00577 0.00557 2.82220 R18 2.91498 -0.00088 0.00000 -0.00204 -0.00209 2.91289 R19 2.10518 0.00119 0.00000 -0.00132 -0.00132 2.10386 R20 2.08122 -0.00009 0.00000 0.00257 0.00257 2.08378 R21 2.57211 0.00454 0.00000 0.00674 0.00869 2.58080 R22 2.03649 0.00257 0.00000 -0.00925 -0.00925 2.02724 R23 2.89531 0.00711 0.00000 -0.01648 -0.01612 2.87919 R24 2.89207 -0.00012 0.00000 0.00335 0.00355 2.89562 R25 2.10796 0.00013 0.00000 -0.00855 -0.00855 2.09941 R26 2.09080 0.00085 0.00000 -0.00041 -0.00041 2.09039 R27 2.91416 0.00277 0.00000 0.00513 0.00310 2.91726 R28 2.08762 0.00006 0.00000 0.00062 0.00062 2.08824 R29 2.09310 0.00021 0.00000 -0.00127 -0.00127 2.09182 R30 2.07792 -0.00003 0.00000 0.00655 0.00655 2.08447 R31 2.09200 0.00010 0.00000 -0.00195 -0.00195 2.09005 A1 1.71360 -0.00145 0.00000 0.05217 0.05009 1.76369 A2 1.94031 0.00131 0.00000 -0.01619 -0.01588 1.92443 A3 1.92378 -0.00070 0.00000 -0.00570 -0.00479 1.91899 A4 1.99463 -0.00095 0.00000 -0.01685 -0.01677 1.97786 A5 2.02166 0.00155 0.00000 -0.00896 -0.00816 2.01351 A6 1.86700 0.00020 0.00000 -0.00243 -0.00302 1.86399 A7 1.97096 0.00255 0.00000 0.04620 0.04145 2.01242 A8 1.88821 -0.00090 0.00000 0.01657 0.01681 1.90502 A9 1.89692 -0.00051 0.00000 -0.03641 -0.03478 1.86214 A10 1.89910 -0.00108 0.00000 0.01245 0.01186 1.91096 A11 1.93573 -0.00041 0.00000 -0.03446 -0.03227 1.90346 A12 1.86964 0.00022 0.00000 -0.00548 -0.00586 1.86378 A13 1.98002 0.00258 0.00000 0.01635 0.01212 1.99214 A14 1.93536 -0.00135 0.00000 -0.00696 -0.00547 1.92989 A15 1.88891 -0.00008 0.00000 -0.00807 -0.00723 1.88167 A16 1.91214 -0.00069 0.00000 -0.01595 -0.01473 1.89741 A17 1.88366 -0.00107 0.00000 0.01364 0.01502 1.89868 A18 1.85892 0.00051 0.00000 0.00087 0.00027 1.85918 A19 1.76655 -0.00206 0.00000 -0.01166 -0.01260 1.75394 A20 1.95424 0.00062 0.00000 -0.00746 -0.00821 1.94603 A21 1.92552 -0.00210 0.00000 0.03322 0.03391 1.95943 A22 1.96756 0.00062 0.00000 -0.01763 -0.01776 1.94980 A23 1.97793 0.00359 0.00000 0.02661 0.02678 2.00471 A24 1.87261 -0.00071 0.00000 -0.02038 -0.02024 1.85237 A25 1.82755 -0.00148 0.00000 0.00478 0.00337 1.83092 A26 2.09279 0.03153 0.00000 0.06245 0.06149 2.15427 A27 2.36136 -0.03029 0.00000 -0.06293 -0.06366 2.29770 A28 1.97318 -0.00001 0.00000 -0.02783 -0.03050 1.94269 A29 2.14192 -0.00178 0.00000 0.01573 0.01631 2.15823 A30 2.15144 0.00078 0.00000 0.02244 0.02293 2.17437 A31 1.94117 0.00457 0.00000 0.00484 0.00388 1.94505 A32 1.89356 -0.00119 0.00000 -0.00562 -0.00575 1.88781 A33 1.94299 -0.00207 0.00000 -0.00285 -0.00241 1.94058 A34 1.83368 -0.00190 0.00000 0.01920 0.02081 1.85450 A35 1.98965 0.00018 0.00000 -0.02595 -0.02697 1.96268 A36 1.85498 0.00009 0.00000 0.01290 0.01291 1.86789 A37 2.08348 -0.00395 0.00000 -0.04486 -0.04349 2.03999 A38 2.07786 -0.00005 0.00000 0.01741 0.01199 2.08985 A39 2.11039 0.00427 0.00000 0.04817 0.04286 2.15325 A40 2.25833 -0.02880 0.00000 -0.04713 -0.05827 2.20006 A41 1.99666 0.02664 0.00000 0.04927 0.04294 2.03960 A42 1.93486 0.00432 0.00000 0.07956 0.07880 2.01366 A43 2.00759 0.00032 0.00000 -0.02762 -0.02764 1.97995 A44 1.80641 0.00041 0.00000 0.04749 0.04709 1.85349 A45 1.95411 0.00310 0.00000 -0.03852 -0.03836 1.91575 A46 1.89007 -0.00256 0.00000 0.00513 0.00702 1.89709 A47 1.94664 -0.00183 0.00000 0.01065 0.00749 1.95413 A48 1.84489 0.00049 0.00000 0.01110 0.01150 1.85639 A49 1.95112 -0.00058 0.00000 0.00135 0.00214 1.95325 A50 1.91001 0.00006 0.00000 0.00801 0.00765 1.91765 A51 1.92107 0.00007 0.00000 -0.00535 -0.00557 1.91550 A52 1.93742 -0.00060 0.00000 -0.01900 -0.01856 1.91887 A53 1.88775 0.00121 0.00000 0.01753 0.01667 1.90441 A54 1.85390 -0.00012 0.00000 -0.00276 -0.00254 1.85136 A55 1.87781 0.00049 0.00000 0.04820 0.04744 1.92525 A56 1.95995 -0.00029 0.00000 -0.03229 -0.03163 1.92833 A57 1.90102 0.00009 0.00000 0.00680 0.00630 1.90732 A58 1.96408 0.00032 0.00000 -0.02914 -0.02880 1.93529 A59 1.90061 -0.00076 0.00000 0.00154 0.00121 1.90182 A60 1.85910 0.00011 0.00000 0.00554 0.00542 1.86452 D1 -0.89312 0.00227 0.00000 0.13652 0.13756 -0.75556 D2 1.20992 0.00191 0.00000 0.19262 0.19348 1.40340 D3 -3.04881 0.00142 0.00000 0.17573 0.17693 -2.87189 D4 1.20272 0.00093 0.00000 0.13867 0.13856 1.34128 D5 -2.97742 0.00056 0.00000 0.19476 0.19448 -2.78295 D6 -0.95297 0.00007 0.00000 0.17787 0.17793 -0.77505 D7 -3.01325 0.00155 0.00000 0.12182 0.12210 -2.89115 D8 -0.91021 0.00118 0.00000 0.17792 0.17801 -0.73220 D9 1.11424 0.00069 0.00000 0.16102 0.16146 1.27570 D10 1.25481 -0.00039 0.00000 -0.09264 -0.09370 1.16111 D11 -1.69742 0.00520 0.00000 -0.15289 -0.15360 -1.85102 D12 -0.79981 -0.00070 0.00000 -0.09754 -0.09743 -0.89724 D13 2.53115 0.00490 0.00000 -0.15779 -0.15734 2.37382 D14 -2.98225 -0.00149 0.00000 -0.07080 -0.07141 -3.05365 D15 0.34872 0.00410 0.00000 -0.13105 -0.13131 0.21740 D16 0.88721 -0.00055 0.00000 -0.14623 -0.14583 0.74138 D17 3.04764 -0.00058 0.00000 -0.16049 -0.16054 2.88711 D18 -1.20260 -0.00076 0.00000 -0.16808 -0.16744 -1.37004 D19 -1.20960 -0.00030 0.00000 -0.20521 -0.20484 -1.41444 D20 0.95083 -0.00033 0.00000 -0.21946 -0.21955 0.73128 D21 2.98377 -0.00051 0.00000 -0.22706 -0.22645 2.75732 D22 3.02130 0.00032 0.00000 -0.18599 -0.18612 2.83518 D23 -1.10145 0.00029 0.00000 -0.20024 -0.20083 -1.30228 D24 0.93149 0.00011 0.00000 -0.20784 -0.20773 0.72376 D25 -0.94374 0.00078 0.00000 0.03838 0.03886 -0.90488 D26 1.15621 0.00060 0.00000 0.00740 0.00738 1.16359 D27 -3.04268 -0.00130 0.00000 -0.00084 -0.00090 -3.04359 D28 -3.11679 0.00120 0.00000 0.04787 0.04863 -3.06816 D29 -1.01684 0.00101 0.00000 0.01689 0.01715 -0.99969 D30 1.06745 -0.00089 0.00000 0.00866 0.00886 1.07632 D31 1.14906 0.00155 0.00000 0.04779 0.04801 1.19706 D32 -3.03418 0.00136 0.00000 0.01681 0.01653 -3.01765 D33 -0.94989 -0.00054 0.00000 0.00858 0.00825 -0.94164 D34 1.16658 -0.00021 0.00000 0.07514 0.07582 1.24240 D35 -1.92507 0.00507 0.00000 0.00564 0.00268 -1.92239 D36 -0.92390 -0.00001 0.00000 0.09916 0.10059 -0.82331 D37 2.26763 0.00528 0.00000 0.02965 0.02744 2.29508 D38 -3.05525 -0.00229 0.00000 0.11954 0.12109 -2.93416 D39 0.13629 0.00300 0.00000 0.05003 0.04794 0.18423 D40 -1.51551 -0.00144 0.00000 -0.03079 -0.02881 -1.54433 D41 1.43552 -0.00739 0.00000 0.02896 0.03085 1.46637 D42 1.56452 -0.00495 0.00000 0.06105 0.05866 1.62318 D43 -1.76763 -0.01090 0.00000 0.12080 0.11832 -1.64931 D44 -2.92953 -0.00873 0.00000 0.00811 0.01049 -2.91904 D45 -0.28612 0.00045 0.00000 0.23907 0.23526 -0.05086 D46 0.28075 -0.00354 0.00000 -0.09203 -0.08822 0.19254 D47 2.92417 0.00565 0.00000 0.13894 0.13655 3.06072 D48 -0.98298 0.00698 0.00000 0.05955 0.05803 -0.92495 D49 1.99814 0.00931 0.00000 0.20813 0.20507 2.20322 D50 1.02548 0.00651 0.00000 0.08209 0.08194 1.10741 D51 -2.27659 0.00883 0.00000 0.23066 0.22898 -2.04761 D52 3.06073 0.00472 0.00000 0.09274 0.09277 -3.12969 D53 -0.24133 0.00704 0.00000 0.24132 0.23981 -0.00152 D54 0.93541 0.00133 0.00000 -0.02616 -0.02638 0.90903 D55 -1.23525 0.00077 0.00000 -0.00212 -0.00174 -1.23698 D56 2.99304 0.00074 0.00000 0.00612 0.00649 2.99953 D57 -1.10985 0.00153 0.00000 -0.03297 -0.03371 -1.14356 D58 3.00268 0.00097 0.00000 -0.00893 -0.00907 2.99361 D59 0.94778 0.00095 0.00000 -0.00069 -0.00084 0.94693 D60 -3.13361 0.00253 0.00000 -0.04721 -0.04800 3.10157 D61 0.97892 0.00197 0.00000 -0.02317 -0.02336 0.95556 D62 -1.07598 0.00194 0.00000 -0.01493 -0.01513 -1.09112 D63 -2.76510 0.00462 0.00000 0.20973 0.20562 -2.55948 D64 0.86088 -0.00976 0.00000 -0.00951 -0.00890 0.85198 D65 0.54003 0.00267 0.00000 0.06143 0.05604 0.59607 D66 -2.11717 -0.01171 0.00000 -0.15781 -0.15848 -2.27565 D67 2.75628 0.00705 0.00000 -0.14919 -0.15628 2.60001 D68 -1.46871 0.00437 0.00000 -0.12613 -0.13184 -1.60056 D69 0.51029 0.00652 0.00000 -0.10422 -0.11088 0.39940 D70 -0.79157 0.00344 0.00000 0.00378 0.00596 -0.78561 D71 1.26662 0.00075 0.00000 0.02684 0.03039 1.29701 D72 -3.03756 0.00290 0.00000 0.04875 0.05135 -2.98621 D73 0.86344 -0.00113 0.00000 -0.06029 -0.06101 0.80243 D74 3.01713 -0.00225 0.00000 -0.07792 -0.07782 2.93931 D75 -1.23490 -0.00233 0.00000 -0.07966 -0.07967 -1.31457 D76 -1.14707 -0.00011 0.00000 -0.10690 -0.10800 -1.25507 D77 1.00663 -0.00124 0.00000 -0.12453 -0.12481 0.88181 D78 3.03778 -0.00131 0.00000 -0.12627 -0.12667 2.91112 D79 3.11314 0.00185 0.00000 -0.12938 -0.13062 2.98252 D80 -1.01635 0.00073 0.00000 -0.14701 -0.14743 -1.16378 D81 1.01481 0.00065 0.00000 -0.14875 -0.14929 0.86552 D82 -0.91490 -0.00147 0.00000 0.03644 0.03682 -0.87808 D83 1.25325 -0.00128 0.00000 0.01058 0.01061 1.26386 D84 -2.97280 -0.00144 0.00000 0.00077 0.00090 -2.97190 D85 -3.05301 -0.00071 0.00000 0.03880 0.03874 -3.01427 D86 -0.88486 -0.00051 0.00000 0.01295 0.01253 -0.87233 D87 1.17228 -0.00068 0.00000 0.00314 0.00282 1.17510 D88 1.20283 -0.00094 0.00000 0.04233 0.04248 1.24531 D89 -2.91221 -0.00074 0.00000 0.01647 0.01627 -2.89593 D90 -0.85507 -0.00091 0.00000 0.00666 0.00656 -0.84851 Item Value Threshold Converged? Maximum Force 0.031527 0.000450 NO RMS Force 0.005312 0.000300 NO Maximum Displacement 0.773427 0.001800 NO RMS Displacement 0.170774 0.001200 NO Predicted change in Energy=-1.430015D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405517 -1.507465 -0.053089 2 6 0 3.205735 -0.267246 -0.620443 3 6 0 2.407431 1.054214 -0.699194 4 6 0 1.514417 1.338480 0.554836 5 6 0 0.758239 0.044312 0.651211 6 6 0 1.703820 -0.894057 1.083373 7 1 0 3.087256 1.909246 -0.850612 8 1 0 4.113065 -0.113361 -0.012642 9 1 0 3.544725 -0.545391 -1.635581 10 1 0 1.721754 -1.908386 -0.825599 11 1 0 3.103995 -2.318846 0.205873 12 1 0 2.128950 1.522097 1.457433 13 1 0 0.885673 2.233730 0.425275 14 1 0 1.975502 -1.054974 2.103173 15 1 0 1.758267 1.005119 -1.595821 16 6 0 -2.532806 -1.453223 -0.286570 17 6 0 -1.424504 -1.146866 0.666418 18 6 0 -0.632680 -0.074730 0.368627 19 6 0 -1.375742 1.207819 0.016080 20 6 0 -2.542777 0.989582 -0.952597 21 6 0 -3.415513 -0.215437 -0.541003 22 1 0 -1.292267 -1.753158 1.541494 23 1 0 -2.081955 -1.721618 -1.268490 24 1 0 -3.117561 -2.325639 0.049402 25 1 0 -1.776542 1.606627 0.972399 26 1 0 -0.660634 1.962807 -0.361098 27 1 0 -3.162440 1.902977 -1.006052 28 1 0 -2.153742 0.822833 -1.975424 29 1 0 -4.015750 0.021145 0.353686 30 1 0 -4.129432 -0.437291 -1.356080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581260 0.000000 3 C 2.641904 1.545880 0.000000 4 C 3.043524 2.611550 1.565526 0.000000 5 C 2.370142 2.775681 2.358671 1.501987 0.000000 6 C 1.469760 2.356190 2.732833 2.302053 1.400508 7 H 3.574175 2.191833 1.102801 2.185150 3.340325 8 H 2.204741 1.102883 2.178020 3.030321 3.423510 9 H 2.174319 1.105796 2.174625 3.531154 3.652625 10 H 1.106816 2.222077 3.043539 3.534222 2.631037 11 H 1.101486 2.214094 3.561163 4.003070 3.359377 12 H 3.396529 2.945977 2.224299 1.107271 2.170874 13 H 4.066362 3.568066 2.229672 1.101625 2.204731 14 H 2.244799 3.090642 3.533907 2.887659 2.190514 15 H 3.018614 2.159962 1.108045 2.189958 2.640522 16 C 4.944137 5.869316 5.555488 4.988145 3.735374 17 C 3.913666 4.885575 4.625297 3.850539 2.486664 18 C 3.385442 3.968470 3.414240 2.577181 1.424318 19 C 4.655692 4.854988 3.853260 2.942847 2.512173 20 C 5.615155 5.893668 4.957111 4.342223 3.789781 21 C 5.982624 6.621927 5.961855 5.283912 4.348454 22 H 4.034434 5.207103 5.156528 4.290593 2.868462 23 H 4.654080 5.522212 5.308853 5.061877 3.856223 24 H 5.584290 6.683542 6.519918 5.927601 4.582648 25 H 5.314020 5.556223 4.539274 3.328163 2.994846 26 H 4.641006 4.470928 3.217588 2.441222 2.592025 27 H 6.598590 6.738858 5.642519 4.962662 4.644661 28 H 5.469232 5.634557 4.742003 4.485921 3.998116 29 H 6.613228 7.292595 6.590375 5.688460 4.783307 30 H 6.748972 7.373924 6.736963 6.217555 5.305703 6 7 8 9 10 6 C 0.000000 7 H 3.675963 0.000000 8 H 2.759565 2.417729 0.000000 9 H 3.302001 2.617384 1.773017 0.000000 10 H 2.161795 4.054570 3.098609 2.415998 0.000000 11 H 2.181862 4.358120 2.435187 2.594290 1.772851 12 H 2.481624 2.528894 2.961850 3.980661 4.140804 13 H 3.299319 2.565180 4.014557 4.363623 4.406908 14 H 1.067566 4.329832 3.151584 4.086614 3.061111 15 H 3.284496 1.771721 3.050004 2.365818 3.013816 16 C 4.487584 6.573390 6.785121 6.291294 4.312657 17 C 3.166097 5.656605 5.673968 5.509465 3.564402 18 C 2.577090 4.388694 4.761193 4.657154 3.214316 19 C 3.878234 4.600164 5.645648 5.478387 4.473660 20 C 5.072164 5.705564 6.811771 6.315084 5.157574 21 C 5.413565 6.848076 7.547786 7.053502 5.416510 22 H 3.150311 6.189959 5.858488 5.911767 3.835563 23 H 4.533013 6.330761 6.522416 5.760016 3.833958 24 H 5.134611 7.565979 7.561744 7.098908 4.935453 25 H 4.287033 5.203026 6.214188 6.304651 5.275053 26 H 3.979800 3.780103 5.217288 5.059685 4.569209 27 H 5.989122 6.251632 7.614818 7.167766 6.197935 28 H 5.213898 5.469329 6.633388 5.870268 4.878639 29 H 5.838109 7.447682 8.138177 7.838299 6.167070 30 H 6.339274 7.605415 8.357542 7.680006 6.056559 11 12 13 14 15 11 H 0.000000 12 H 4.155714 0.000000 13 H 5.069028 1.765647 0.000000 14 H 2.543740 2.661170 3.849499 0.000000 15 H 4.013207 3.118819 2.521058 4.239544 0.000000 16 C 5.724101 5.798797 5.078026 5.118038 5.115750 17 C 4.700312 4.513990 4.101645 3.692255 4.458564 18 C 4.361799 3.370751 2.763619 3.282094 3.277462 19 C 5.704510 3.802517 2.516730 4.550497 3.530060 20 C 6.646336 5.283640 3.898807 5.825185 4.348903 21 C 6.891019 6.144416 5.043046 6.062964 5.419446 22 H 4.629363 4.736991 4.678102 3.388400 5.172677 23 H 5.424435 5.973614 5.226894 5.317469 4.721180 24 H 6.223526 6.656839 6.079063 5.636653 6.129796 25 H 6.310035 3.936403 2.789263 4.737152 4.410491 26 H 5.729436 3.359026 1.755803 4.704131 2.879720 27 H 7.652500 5.849157 4.306426 6.694416 5.036599 28 H 6.501692 5.533075 4.122138 6.100144 3.934608 29 H 7.495877 6.420939 5.378160 6.333549 6.173172 30 H 7.635602 7.135994 5.954734 7.044018 6.066550 16 17 18 19 20 16 C 0.000000 17 C 1.493444 0.000000 18 C 2.437212 1.365701 0.000000 19 C 2.917455 2.443329 1.523602 0.000000 20 C 2.531994 2.904506 2.554772 1.532296 0.000000 21 C 1.541435 2.507896 2.931106 2.548856 1.543745 22 H 2.229510 1.072769 2.151230 3.331852 3.912401 23 H 1.113315 2.122840 2.737295 3.275738 2.768168 24 H 1.102689 2.153290 3.367956 3.939590 3.510708 25 H 3.394057 2.792719 2.121302 1.110961 2.161820 26 H 3.896132 3.362938 2.164449 1.106187 2.199886 27 H 3.489724 3.888331 3.492957 2.172622 1.105047 28 H 2.859432 3.375030 2.934931 2.172461 1.106946 29 H 2.186964 2.859477 3.384461 2.914072 2.194059 30 H 2.173749 3.451179 3.915781 3.488842 2.171691 21 22 23 24 25 21 C 0.000000 22 H 3.348067 0.000000 23 H 2.139204 2.919008 0.000000 24 H 2.211404 2.426061 1.781617 0.000000 25 H 2.880370 3.441881 4.023937 4.255934 0.000000 26 H 3.516600 4.222228 4.051975 4.959412 1.774916 27 H 2.183574 4.832686 3.791307 4.358577 2.433681 28 H 2.174312 4.443712 2.641806 3.865455 3.073479 29 H 1.103052 3.460693 3.067285 2.531151 2.812582 30 H 1.106007 4.263443 2.418539 2.562249 3.890438 26 27 28 29 30 26 H 0.000000 27 H 2.584294 0.000000 28 H 2.476885 1.767446 0.000000 29 H 3.941798 2.473523 3.087804 0.000000 30 H 4.333939 2.556257 2.423810 1.773805 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 2.383404 -1.406971 -0.473638 2 6 0 3.158707 -0.071754 -0.814937 3 6 0 2.368366 1.233277 -0.565937 4 6 0 1.554501 1.243672 0.771370 5 6 0 0.794494 -0.045070 0.639089 6 6 0 1.756259 -1.049252 0.806565 7 1 0 3.045137 2.103948 -0.575037 8 1 0 4.102082 -0.045205 -0.244245 9 1 0 3.433921 -0.128778 -1.884418 10 1 0 1.651226 -1.639438 -1.270454 11 1 0 3.089224 -2.251652 -0.433580 12 1 0 2.223523 1.236046 1.653640 13 1 0 0.926749 2.143438 0.870999 14 1 0 2.087152 -1.419826 1.751490 15 1 0 1.666277 1.371013 -1.412024 16 6 0 -2.559399 -1.326091 -0.392128 17 6 0 -1.393453 -1.222193 0.535315 18 6 0 -0.611813 -0.108016 0.422245 19 6 0 -1.363740 1.216781 0.392564 20 6 0 -2.588502 1.202080 -0.528128 21 6 0 -3.445220 -0.066286 -0.327050 22 1 0 -1.214198 -1.998351 1.253842 23 1 0 -2.170457 -1.380085 -1.433894 24 1 0 -3.130368 -2.252153 -0.212327 25 1 0 -1.703148 1.403871 1.433733 26 1 0 -0.666121 2.037266 0.140013 27 1 0 -3.202478 2.103622 -0.350969 28 1 0 -2.262850 1.255793 -1.584723 29 1 0 -3.988769 -0.025695 0.631924 30 1 0 -4.208529 -0.114871 -1.125955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8957416 0.5707048 0.5020407 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 408.7614486235 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.004735 -0.002532 0.004968 Ang= 0.84 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) = 0.114177042240 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0026 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 0.004674321 -0.002773689 -0.004466802 2 6 0.000460634 -0.003209781 -0.003456931 3 6 -0.000191114 0.000798190 0.001067700 4 6 0.003381624 0.001103337 0.002686885 5 6 -0.011158447 0.017918198 0.033729484 6 6 -0.021482941 -0.027213812 -0.005687143 7 1 0.001102184 -0.001034740 0.000294144 8 1 -0.000623343 -0.000785325 0.001341032 9 1 0.000934808 0.001095104 0.000256861 10 1 0.000045515 0.001034628 -0.001045553 11 1 -0.000487184 -0.000017158 0.000798297 12 1 0.002257565 0.001081853 -0.001566556 13 1 0.000630286 0.000360917 -0.002225861 14 1 0.015456627 0.014452703 0.001028881 15 1 -0.001061181 0.001558308 0.000789984 16 6 -0.010139066 0.006760534 0.003953053 17 6 0.010475104 -0.001524971 -0.007623647 18 6 0.000499986 0.007958130 -0.000903604 19 6 0.000156848 -0.005346521 -0.011275353 20 6 -0.000746864 -0.002273502 -0.000394031 21 6 0.000798580 0.000460881 -0.002286803 22 1 0.008200430 -0.010971624 -0.005179843 23 1 0.001594092 -0.004730332 0.001434283 24 1 -0.002427156 0.001539575 -0.000350390 25 1 0.001359274 0.000526268 0.000687519 26 1 -0.003514837 0.002600289 -0.003539396 27 1 -0.000335282 -0.000091403 0.000034031 28 1 0.000610720 -0.000043069 0.000243557 29 1 0.001031630 0.000409959 0.000534097 30 1 -0.001502811 0.000357054 0.001122107 ------------------------------------------------------------------- Cartesian Forces: Max 0.033729484 RMS 0.006867890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017815542 RMS 0.003639862 Search for a saddle point. Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01774 0.00124 0.00243 0.00318 0.00360 Eigenvalues --- 0.00652 0.01129 0.01363 0.01590 0.02151 Eigenvalues --- 0.02513 0.02825 0.03041 0.03082 0.03099 Eigenvalues --- 0.03140 0.03195 0.03328 0.03386 0.03441 Eigenvalues --- 0.03553 0.03637 0.04469 0.04475 0.04617 Eigenvalues --- 0.04670 0.05281 0.05916 0.06039 0.06408 Eigenvalues --- 0.06592 0.06610 0.06732 0.06793 0.07130 Eigenvalues --- 0.07153 0.07229 0.07246 0.07355 0.07766 Eigenvalues --- 0.08476 0.08698 0.09514 0.09528 0.09736 Eigenvalues --- 0.10770 0.12025 0.12834 0.13286 0.13989 Eigenvalues --- 0.16012 0.16366 0.23695 0.24407 0.24455 Eigenvalues --- 0.24654 0.25191 0.25385 0.25397 0.25399 Eigenvalues --- 0.25436 0.25453 0.25537 0.25559 0.25957 Eigenvalues --- 0.26261 0.26707 0.26966 0.27253 0.27521 Eigenvalues --- 0.28224 0.30642 0.31405 0.34372 0.34483 Eigenvalues --- 0.35719 0.35850 0.38365 0.38971 0.42955 Eigenvalues --- 0.43453 0.47633 0.54243 0.60145 Eigenvectors required to have negative eigenvalues: D43 D65 D66 D42 D51 1 -0.32439 -0.31896 -0.28259 -0.23880 0.23207 D49 D53 D37 D63 D45 1 0.21996 0.21246 0.20379 -0.19786 -0.18960 RFO step: Lambda0=2.386075000D-02 Lambda=-1.62139540D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09926731 RMS(Int)= 0.01458827 Iteration 2 RMS(Cart)= 0.02496390 RMS(Int)= 0.00227024 Iteration 3 RMS(Cart)= 0.00073723 RMS(Int)= 0.00225460 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00225460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98815 -0.00049 0.00000 -0.00710 -0.00767 2.98048 R2 2.77744 0.00599 0.00000 0.00951 0.01106 2.78850 R3 2.09158 0.00033 0.00000 0.00677 0.00677 2.09834 R4 2.08151 -0.00011 0.00000 -0.00022 -0.00022 2.08128 R5 2.92129 0.00203 0.00000 0.00623 0.00592 2.92721 R6 2.08415 0.00012 0.00000 0.00161 0.00161 2.08576 R7 2.08965 -0.00022 0.00000 -0.00121 -0.00121 2.08844 R8 2.95842 0.00090 0.00000 -0.00432 -0.00557 2.95285 R9 2.08399 -0.00016 0.00000 0.00181 0.00181 2.08580 R10 2.09390 -0.00009 0.00000 -0.00092 -0.00092 2.09298 R11 2.83834 0.00455 0.00000 -0.01213 -0.01103 2.82731 R12 2.09244 0.00016 0.00000 -0.00584 -0.00584 2.08660 R13 2.08177 0.00020 0.00000 0.01289 0.01289 2.09466 R14 2.64658 0.00667 0.00000 0.04782 0.04740 2.69398 R15 2.69157 -0.00088 0.00000 -0.07963 -0.07963 2.61194 R16 2.01741 0.00274 0.00000 0.01050 0.01050 2.02791 R17 2.82220 0.00443 0.00000 0.01025 0.01157 2.83377 R18 2.91289 -0.00153 0.00000 0.00255 0.00194 2.91483 R19 2.10386 0.00052 0.00000 0.01067 0.01067 2.11452 R20 2.08378 -0.00004 0.00000 -0.00410 -0.00410 2.07968 R21 2.58080 -0.00070 0.00000 0.01900 0.02077 2.60157 R22 2.02724 0.00299 0.00000 -0.00740 -0.00740 2.01984 R23 2.87919 0.00277 0.00000 -0.01991 -0.01913 2.86006 R24 2.89562 0.00063 0.00000 -0.00356 -0.00485 2.89077 R25 2.09941 0.00029 0.00000 0.00218 0.00218 2.10159 R26 2.09039 0.00071 0.00000 0.00999 0.00999 2.10038 R27 2.91726 0.00036 0.00000 0.00901 0.00729 2.92455 R28 2.08824 0.00011 0.00000 0.00146 0.00146 2.08969 R29 2.09182 0.00000 0.00000 -0.00086 -0.00086 2.09096 R30 2.08447 -0.00004 0.00000 -0.00408 -0.00408 2.08039 R31 2.09005 0.00007 0.00000 0.00163 0.00163 2.09168 A1 1.76369 -0.00127 0.00000 0.01567 0.01746 1.78115 A2 1.92443 0.00122 0.00000 -0.00429 -0.00523 1.91920 A3 1.91899 -0.00081 0.00000 0.00384 0.00376 1.92275 A4 1.97786 -0.00008 0.00000 -0.01379 -0.01427 1.96359 A5 2.01351 0.00071 0.00000 -0.00345 -0.00410 2.00941 A6 1.86399 0.00021 0.00000 0.00257 0.00280 1.86678 A7 2.01242 0.00136 0.00000 0.00185 0.00164 2.01405 A8 1.90502 -0.00116 0.00000 -0.00223 -0.00255 1.90247 A9 1.86214 0.00024 0.00000 0.00205 0.00250 1.86464 A10 1.91096 -0.00079 0.00000 -0.00272 -0.00263 1.90833 A11 1.90346 0.00008 0.00000 0.00118 0.00121 1.90467 A12 1.86378 0.00024 0.00000 -0.00011 -0.00014 1.86364 A13 1.99214 0.00281 0.00000 0.01732 0.01409 2.00623 A14 1.92989 -0.00130 0.00000 -0.00955 -0.00953 1.92036 A15 1.88167 0.00003 0.00000 0.00301 0.00492 1.88660 A16 1.89741 -0.00075 0.00000 -0.00671 -0.00525 1.89217 A17 1.89868 -0.00147 0.00000 -0.00523 -0.00479 1.89389 A18 1.85918 0.00055 0.00000 0.00025 -0.00025 1.85893 A19 1.75394 -0.00130 0.00000 0.02262 0.02298 1.77693 A20 1.94603 -0.00077 0.00000 -0.00049 -0.00296 1.94307 A21 1.95943 -0.00165 0.00000 -0.02429 -0.02294 1.93648 A22 1.94980 0.00103 0.00000 0.02666 0.02748 1.97728 A23 2.00471 0.00204 0.00000 -0.04818 -0.04951 1.95520 A24 1.85237 0.00053 0.00000 0.02256 0.02303 1.87540 A25 1.83092 -0.00058 0.00000 0.06350 0.06007 1.89098 A26 2.15427 0.01680 0.00000 0.04357 0.03588 2.19015 A27 2.29770 -0.01608 0.00000 -0.11111 -0.11412 2.18358 A28 1.94269 0.00054 0.00000 0.00208 -0.00176 1.94093 A29 2.15823 -0.00144 0.00000 0.00420 0.00285 2.16108 A30 2.17437 0.00011 0.00000 -0.02139 -0.02322 2.15114 A31 1.94505 0.00278 0.00000 0.02170 0.02235 1.96740 A32 1.88781 -0.00181 0.00000 -0.01602 -0.01588 1.87193 A33 1.94058 -0.00021 0.00000 -0.00673 -0.00782 1.93276 A34 1.85450 -0.00045 0.00000 -0.02594 -0.02530 1.82919 A35 1.96268 -0.00009 0.00000 0.02292 0.02192 1.98460 A36 1.86789 -0.00047 0.00000 0.00050 0.00068 1.86858 A37 2.03999 0.00127 0.00000 -0.06953 -0.07048 1.96951 A38 2.08985 -0.00185 0.00000 0.04748 0.03890 2.12876 A39 2.15325 0.00057 0.00000 0.01967 0.01180 2.16505 A40 2.20006 -0.01782 0.00000 -0.01710 -0.02576 2.17430 A41 2.03960 0.01763 0.00000 -0.02144 -0.02994 2.00965 A42 2.01366 0.00098 0.00000 0.08514 0.08406 2.09772 A43 1.97995 0.00186 0.00000 -0.00681 -0.00675 1.97320 A44 1.85349 -0.00085 0.00000 0.00049 0.00088 1.85437 A45 1.91575 0.00259 0.00000 -0.02246 -0.02280 1.89295 A46 1.89709 -0.00237 0.00000 -0.00344 -0.00328 1.89381 A47 1.95413 -0.00177 0.00000 0.03232 0.03208 1.98621 A48 1.85639 0.00040 0.00000 -0.00119 -0.00135 1.85504 A49 1.95325 -0.00015 0.00000 0.01205 0.01061 1.96386 A50 1.91765 -0.00049 0.00000 -0.01242 -0.01132 1.90634 A51 1.91550 0.00040 0.00000 0.00773 0.00753 1.92303 A52 1.91887 -0.00100 0.00000 -0.00144 -0.00142 1.91744 A53 1.90441 0.00115 0.00000 -0.00805 -0.00724 1.89717 A54 1.85136 0.00011 0.00000 0.00158 0.00136 1.85272 A55 1.92525 -0.00100 0.00000 -0.00450 -0.00488 1.92038 A56 1.92833 0.00072 0.00000 0.01511 0.01451 1.94284 A57 1.90732 0.00016 0.00000 -0.00919 -0.00857 1.89875 A58 1.93529 0.00010 0.00000 0.01086 0.01117 1.94645 A59 1.90182 0.00041 0.00000 -0.01142 -0.01170 1.89012 A60 1.86452 -0.00036 0.00000 -0.00145 -0.00140 1.86312 D1 -0.75556 0.00139 0.00000 -0.03248 -0.03215 -0.78770 D2 1.40340 0.00041 0.00000 -0.03652 -0.03648 1.36693 D3 -2.87189 0.00025 0.00000 -0.03667 -0.03659 -2.90848 D4 1.34128 0.00115 0.00000 -0.04181 -0.04154 1.29974 D5 -2.78295 0.00016 0.00000 -0.04584 -0.04587 -2.82881 D6 -0.77505 0.00000 0.00000 -0.04600 -0.04598 -0.82103 D7 -2.89115 0.00165 0.00000 -0.03892 -0.03900 -2.93015 D8 -0.73220 0.00066 0.00000 -0.04296 -0.04333 -0.77552 D9 1.27570 0.00050 0.00000 -0.04311 -0.04345 1.23225 D10 1.16111 -0.00051 0.00000 -0.02867 -0.02944 1.13167 D11 -1.85102 0.00588 0.00000 0.09614 0.09519 -1.75583 D12 -0.89724 -0.00116 0.00000 -0.02668 -0.02703 -0.92427 D13 2.37382 0.00523 0.00000 0.09812 0.09760 2.47142 D14 -3.05365 -0.00197 0.00000 -0.01558 -0.01553 -3.06919 D15 0.21740 0.00442 0.00000 0.10923 0.10910 0.32650 D16 0.74138 -0.00026 0.00000 0.00699 0.00653 0.74791 D17 2.88711 -0.00019 0.00000 0.00348 0.00250 2.88960 D18 -1.37004 -0.00022 0.00000 0.00034 -0.00016 -1.37020 D19 -1.41444 0.00092 0.00000 0.01078 0.01082 -1.40362 D20 0.73128 0.00098 0.00000 0.00726 0.00679 0.73807 D21 2.75732 0.00096 0.00000 0.00412 0.00413 2.76145 D22 2.83518 0.00103 0.00000 0.01177 0.01178 2.84697 D23 -1.30228 0.00109 0.00000 0.00825 0.00775 -1.29453 D24 0.72376 0.00107 0.00000 0.00511 0.00509 0.72885 D25 -0.90488 0.00074 0.00000 0.04895 0.04714 -0.85774 D26 1.16359 0.00088 0.00000 0.09197 0.09081 1.25440 D27 -3.04359 -0.00009 0.00000 0.10396 0.10261 -2.94098 D28 -3.06816 0.00102 0.00000 0.05429 0.05368 -3.01449 D29 -0.99969 0.00117 0.00000 0.09731 0.09734 -0.90235 D30 1.07632 0.00019 0.00000 0.10930 0.10914 1.18546 D31 1.19706 0.00157 0.00000 0.06043 0.05933 1.25639 D32 -3.01765 0.00171 0.00000 0.10345 0.10300 -2.91465 D33 -0.94164 0.00074 0.00000 0.11544 0.11479 -0.82685 D34 1.24240 -0.00180 0.00000 -0.07330 -0.07029 1.17211 D35 -1.92239 0.00341 0.00000 -0.23671 -0.24448 -2.16687 D36 -0.82331 -0.00062 0.00000 -0.09657 -0.09272 -0.91603 D37 2.29508 0.00459 0.00000 -0.25998 -0.26690 2.02817 D38 -2.93416 -0.00364 0.00000 -0.11155 -0.10698 -3.04114 D39 0.18423 0.00158 0.00000 -0.27497 -0.28117 -0.09694 D40 -1.54433 0.00008 0.00000 0.07922 0.08054 -1.46379 D41 1.46637 -0.00651 0.00000 -0.04467 -0.04096 1.42541 D42 1.62318 -0.00640 0.00000 0.25844 0.25109 1.87427 D43 -1.64931 -0.01300 0.00000 0.13454 0.12959 -1.51972 D44 -2.91904 -0.00642 0.00000 0.10040 0.10016 -2.81888 D45 -0.05086 -0.00217 0.00000 0.32245 0.31434 0.26347 D46 0.19254 0.00075 0.00000 -0.10750 -0.09939 0.09315 D47 3.06072 0.00500 0.00000 0.11455 0.11479 -3.10768 D48 -0.92495 0.00596 0.00000 0.00386 0.00269 -0.92226 D49 2.20322 0.00496 0.00000 -0.18749 -0.18874 2.01448 D50 1.10741 0.00588 0.00000 -0.02504 -0.02526 1.08216 D51 -2.04761 0.00489 0.00000 -0.21639 -0.21669 -2.26429 D52 -3.12969 0.00410 0.00000 -0.03794 -0.03814 3.11536 D53 -0.00152 0.00310 0.00000 -0.22929 -0.22957 -0.23109 D54 0.90903 -0.00042 0.00000 0.04835 0.04872 0.95775 D55 -1.23698 -0.00036 0.00000 0.02734 0.02782 -1.20916 D56 2.99953 -0.00044 0.00000 0.02577 0.02625 3.02577 D57 -1.14356 0.00053 0.00000 0.07142 0.07125 -1.07231 D58 2.99361 0.00060 0.00000 0.05041 0.05035 3.04396 D59 0.94693 0.00052 0.00000 0.04884 0.04877 0.99571 D60 3.10157 0.00142 0.00000 0.07437 0.07451 -3.10710 D61 0.95556 0.00149 0.00000 0.05336 0.05361 1.00917 D62 -1.09112 0.00141 0.00000 0.05179 0.05204 -1.03908 D63 -2.55948 -0.00366 0.00000 0.16061 0.16331 -2.39617 D64 0.85198 -0.01019 0.00000 -0.04424 -0.04452 0.80746 D65 0.59607 -0.00260 0.00000 0.35936 0.35917 0.95524 D66 -2.27565 -0.00914 0.00000 0.15451 0.15134 -2.12431 D67 2.60001 0.00522 0.00000 -0.11914 -0.12150 2.47851 D68 -1.60056 0.00282 0.00000 -0.12699 -0.12881 -1.72937 D69 0.39940 0.00409 0.00000 -0.13899 -0.14077 0.25864 D70 -0.78561 0.00565 0.00000 0.06485 0.06610 -0.71950 D71 1.29701 0.00325 0.00000 0.05701 0.05879 1.35580 D72 -2.98621 0.00452 0.00000 0.04501 0.04683 -2.93938 D73 0.80243 0.00008 0.00000 -0.08053 -0.07958 0.72285 D74 2.93931 -0.00164 0.00000 -0.08289 -0.08221 2.85710 D75 -1.31457 -0.00156 0.00000 -0.08367 -0.08279 -1.39736 D76 -1.25507 0.00158 0.00000 -0.07466 -0.07441 -1.32948 D77 0.88181 -0.00014 0.00000 -0.07703 -0.07704 0.80477 D78 2.91112 -0.00005 0.00000 -0.07781 -0.07762 2.83349 D79 2.98252 0.00362 0.00000 -0.09004 -0.08988 2.89264 D80 -1.16378 0.00190 0.00000 -0.09240 -0.09251 -1.25629 D81 0.86552 0.00198 0.00000 -0.09319 -0.09309 0.77243 D82 -0.87808 -0.00175 0.00000 0.01368 0.01497 -0.86311 D83 1.26386 -0.00146 0.00000 0.03721 0.03785 1.30171 D84 -2.97190 -0.00159 0.00000 0.03486 0.03547 -2.93643 D85 -3.01427 -0.00032 0.00000 0.02229 0.02319 -2.99108 D86 -0.87233 -0.00003 0.00000 0.04583 0.04607 -0.82626 D87 1.17510 -0.00016 0.00000 0.04348 0.04369 1.21879 D88 1.24531 -0.00055 0.00000 0.02581 0.02646 1.27177 D89 -2.89593 -0.00026 0.00000 0.04934 0.04934 -2.84660 D90 -0.84851 -0.00039 0.00000 0.04699 0.04696 -0.80155 Item Value Threshold Converged? Maximum Force 0.017816 0.000450 NO RMS Force 0.003640 0.000300 NO Maximum Displacement 0.447120 0.001800 NO RMS Displacement 0.119416 0.001200 NO Predicted change in Energy= 5.925353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.339920 -1.506594 -0.205054 2 6 0 3.228630 -0.262243 -0.591518 3 6 0 2.486087 1.096483 -0.635462 4 6 0 1.491276 1.342375 0.544176 5 6 0 0.704636 0.069739 0.551695 6 6 0 1.571726 -0.991407 0.944679 7 1 0 3.214950 1.925127 -0.655345 8 1 0 4.075880 -0.193158 0.112491 9 1 0 3.658059 -0.472670 -1.587852 10 1 0 1.688937 -1.787559 -1.059605 11 1 0 2.979038 -2.376976 0.011680 12 1 0 2.028716 1.529016 1.490505 13 1 0 0.851395 2.225403 0.345528 14 1 0 1.811996 -1.206521 1.968197 15 1 0 1.922709 1.149961 -1.587527 16 6 0 -2.482923 -1.462465 -0.178765 17 6 0 -1.407669 -1.128622 0.811725 18 6 0 -0.670473 -0.024181 0.448369 19 6 0 -1.366346 1.230463 -0.033552 20 6 0 -2.541509 0.941894 -0.969387 21 6 0 -3.394681 -0.259577 -0.496480 22 1 0 -1.367389 -1.583537 1.778099 23 1 0 -1.978250 -1.702620 -1.148146 24 1 0 -3.032156 -2.364279 0.131424 25 1 0 -1.755695 1.739068 0.875581 26 1 0 -0.603042 1.911157 -0.468745 27 1 0 -3.174992 1.844903 -1.047547 28 1 0 -2.173197 0.734794 -1.992018 29 1 0 -4.022367 0.006160 0.368019 30 1 0 -4.083264 -0.540831 -1.316178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577203 0.000000 3 C 2.642466 1.549012 0.000000 4 C 3.065642 2.623547 1.562581 0.000000 5 C 2.394086 2.790645 2.374261 1.496149 0.000000 6 C 1.475610 2.374219 2.773479 2.369263 1.425591 7 H 3.570034 2.188344 1.103760 2.179335 3.346803 8 H 2.199887 1.103736 2.179461 3.037167 3.409883 9 H 2.172238 1.105155 2.177798 3.540462 3.687082 10 H 1.110396 2.217284 3.022093 3.522452 2.648527 11 H 1.101367 2.213196 3.567451 4.041108 3.383923 12 H 3.490944 2.997203 2.217207 1.104180 2.182668 13 H 4.055446 3.566186 2.215631 1.108444 2.170468 14 H 2.256495 3.074192 3.540801 2.937272 2.204895 15 H 3.023670 2.166053 1.107557 2.183419 2.688281 16 C 4.823117 5.850875 5.607839 4.917726 3.611337 17 C 3.901426 4.920871 4.712407 3.818545 2.442440 18 C 3.418622 4.042406 3.520575 2.559260 1.382180 19 C 4.610564 4.863467 3.901473 2.917585 2.445151 20 C 5.514313 5.906542 5.041044 4.326039 3.689418 21 C 5.875851 6.623993 6.036692 5.246122 4.243998 22 H 4.205111 5.337069 5.277980 4.272645 2.920732 23 H 4.424301 5.431033 5.294160 4.916661 3.637113 24 H 5.450509 6.643692 6.558659 5.862686 4.479362 25 H 5.336306 5.567866 4.548504 3.287859 2.990784 26 H 4.517918 4.406865 3.199095 2.394931 2.478335 27 H 6.508193 6.756804 5.725187 4.955822 4.556346 28 H 5.346521 5.668794 4.866209 4.497755 3.898037 29 H 6.564719 7.319134 6.675010 5.675982 4.730997 30 H 6.589734 7.352995 6.804451 6.171133 5.175493 6 7 8 9 10 6 C 0.000000 7 H 3.710314 0.000000 8 H 2.756905 2.412033 0.000000 9 H 3.321985 2.610621 1.773095 0.000000 10 H 2.159804 4.034374 3.100551 2.425988 0.000000 11 H 2.184220 4.359892 2.445871 2.577975 1.777477 12 H 2.619025 2.483692 3.009267 4.017186 4.197401 13 H 3.350481 2.584241 4.037455 4.346828 4.333559 14 H 1.073123 4.319546 3.097696 4.073324 3.085504 15 H 3.334773 1.771929 3.054533 2.375788 2.993722 16 C 4.233698 6.645951 6.686842 6.377842 4.276211 17 C 2.985514 5.731167 5.606543 5.643566 3.677641 18 C 2.491848 4.484919 4.761221 4.804531 3.309124 19 C 3.811287 4.675196 5.627242 5.528214 4.415427 20 C 4.931531 5.848263 6.800635 6.388907 5.035348 21 C 5.222807 6.963145 7.495634 7.139862 5.338071 22 H 3.111849 6.263402 5.859742 6.149697 4.175563 23 H 4.181874 6.353953 6.365545 5.785680 3.669239 24 H 4.872565 7.618684 7.432247 7.161918 4.903048 25 H 4.304881 5.204389 6.190563 6.345787 5.295993 26 H 3.892591 3.822574 5.163166 5.009192 4.391217 27 H 5.877495 6.402469 7.620664 7.235582 6.070645 28 H 5.062450 5.677650 6.658905 5.968657 4.706138 29 H 5.711528 7.557014 8.104728 7.940003 6.154229 30 H 6.106833 7.731854 8.290573 7.746388 5.910877 11 12 13 14 15 11 H 0.000000 12 H 4.283317 0.000000 13 H 5.081358 1.783819 0.000000 14 H 2.561232 2.785376 3.915854 0.000000 15 H 4.014047 3.103095 2.457843 4.267135 0.000000 16 C 5.541265 5.664830 4.999293 4.808459 5.312153 17 C 4.630513 4.396875 4.070650 3.421949 4.694653 18 C 4.364088 3.283913 2.717956 3.141728 3.499725 19 C 5.647833 3.733407 2.460078 4.477471 3.638572 20 C 6.515660 5.223287 3.858522 5.674336 4.511611 21 C 6.735420 6.046520 4.991319 5.837878 5.608192 22 H 4.758278 4.615650 4.635007 3.207299 5.442812 23 H 5.135626 5.784610 5.066292 4.931903 4.852602 24 H 6.012400 6.528190 6.016061 5.308479 6.313111 25 H 6.332917 3.839794 2.704514 4.753812 4.465939 26 H 5.608047 3.303156 1.696225 4.635840 2.865399 27 H 7.537791 5.798281 4.277526 6.578446 5.173111 28 H 6.343772 5.514963 4.102949 5.944221 4.136717 29 H 7.404457 6.339926 5.355288 6.170167 6.362105 30 H 7.416923 7.036905 5.896116 6.781176 6.245328 16 17 18 19 20 16 C 0.000000 17 C 1.499565 0.000000 18 C 2.397276 1.376690 0.000000 19 C 2.918851 2.506288 1.513479 0.000000 20 C 2.531691 2.957193 2.538525 1.529728 0.000000 21 C 1.542460 2.532757 2.893002 2.559036 1.547604 22 H 2.255747 1.068854 2.164594 3.346741 3.912166 23 H 1.118958 2.120408 2.660131 3.196830 2.709736 24 H 1.100519 2.151423 3.339770 3.965389 3.518992 25 H 3.448235 2.889437 2.114064 1.112112 2.157984 26 H 3.872902 3.395185 2.142704 1.111473 2.224358 27 H 3.488900 3.927107 3.464658 2.162619 1.105818 28 H 2.865617 3.452438 2.964744 2.175382 1.106489 29 H 2.196752 2.884658 3.352995 2.952054 2.203904 30 H 2.168919 3.468758 3.876557 3.487729 2.166967 21 22 23 24 25 21 C 0.000000 22 H 3.322121 0.000000 23 H 2.124457 2.991695 0.000000 24 H 2.226086 2.468308 1.784884 0.000000 25 H 2.926330 3.464827 3.998777 4.361260 0.000000 26 H 3.536397 4.224385 3.925833 4.953802 1.779167 27 H 2.186498 4.796447 3.745294 4.373510 2.392494 28 H 2.171964 4.498640 2.586718 3.853709 3.066920 29 H 1.100893 3.400643 3.065469 2.579821 2.897998 30 H 1.106867 4.247089 2.410202 2.554475 3.926745 26 27 28 29 30 26 H 0.000000 27 H 2.637106 0.000000 28 H 2.483863 1.768603 0.000000 29 H 4.002621 2.470394 3.085467 0.000000 30 H 4.340776 2.566875 2.394229 1.771842 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 2.305978 -1.409531 -0.567179 2 6 0 3.203014 -0.121770 -0.723920 3 6 0 2.485271 1.224494 -0.455864 4 6 0 1.540291 1.231268 0.788574 5 6 0 0.730472 -0.006719 0.564876 6 6 0 1.591404 -1.135574 0.694469 7 1 0 3.228471 2.031345 -0.333668 8 1 0 4.077253 -0.209259 -0.055875 9 1 0 3.590666 -0.125741 -1.758850 10 1 0 1.618158 -1.500225 -1.434161 11 1 0 2.936144 -2.312783 -0.561185 12 1 0 2.116323 1.211896 1.730394 13 1 0 0.910282 2.143151 0.802904 14 1 0 1.865800 -1.560744 1.640794 15 1 0 1.887666 1.480226 -1.352610 16 6 0 -2.510772 -1.319737 -0.336278 17 6 0 -1.392949 -1.210073 0.657272 18 6 0 -0.649081 -0.062329 0.500364 19 6 0 -1.338614 1.272395 0.316861 20 6 0 -2.553345 1.196771 -0.609841 21 6 0 -3.410816 -0.067345 -0.361180 22 1 0 -1.325063 -1.855818 1.506303 23 1 0 -2.047494 -1.359187 -1.354063 24 1 0 -3.064993 -2.260276 -0.197107 25 1 0 -1.683835 1.585693 1.326544 26 1 0 -0.579401 2.020228 0.001085 27 1 0 -3.172060 2.103156 -0.473857 28 1 0 -2.227680 1.202165 -1.667305 29 1 0 -4.000449 0.020198 0.564365 30 1 0 -4.134900 -0.165139 -1.192621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8886921 0.5796673 0.5067055 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 409.4107605101 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.001825 0.006388 0.006757 Ang= 1.09 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) = 0.128696703220 A.U. after 18 cycles NFock= 17 Conv=0.56D-08 -V/T= 1.0030 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 -0.001477252 -0.001248188 -0.000063720 2 6 -0.001686455 -0.000528390 -0.001102061 3 6 0.001549986 0.000044892 0.000426663 4 6 0.007558752 -0.002205345 -0.003328715 5 6 0.014037204 0.005793687 0.049306030 6 6 -0.013765024 -0.014261238 -0.010614035 7 1 0.001115477 -0.001112121 -0.000300873 8 1 -0.000716523 -0.000654174 0.000898156 9 1 0.000718413 0.001006205 0.000128719 10 1 0.000805364 0.001155985 0.000164971 11 1 -0.000493315 0.000026541 0.000652699 12 1 0.000859874 -0.000259643 -0.000624123 13 1 0.003498134 0.001132321 0.000300243 14 1 0.014106938 0.011640731 -0.000258296 15 1 -0.000701188 0.000643140 0.000580150 16 6 -0.005475816 0.002159889 0.002820968 17 6 -0.004290908 0.008411421 -0.010684097 18 6 -0.005522728 0.006397670 -0.014391218 19 6 -0.009562166 -0.005402463 -0.005453735 20 6 -0.002653491 -0.000588170 -0.000514570 21 6 0.002812892 0.000155341 -0.002555370 22 1 0.009541033 -0.012718667 -0.005064213 23 1 0.000575861 -0.005994223 0.002891684 24 1 -0.004038381 0.002077611 -0.000466793 25 1 0.001061514 0.000917976 0.000256275 26 1 -0.007966827 0.002919660 -0.005327925 27 1 -0.000891211 -0.000557371 -0.000686544 28 1 0.001165185 0.000208093 0.000341948 29 1 0.001829516 0.000573940 0.001190686 30 1 -0.001994857 0.000264889 0.001477094 ------------------------------------------------------------------- Cartesian Forces: Max 0.049306030 RMS 0.007278446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036225903 RMS 0.005397727 Search for a saddle point. Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00637 0.00165 0.00299 0.00339 0.00381 Eigenvalues --- 0.00647 0.01153 0.01352 0.01547 0.02002 Eigenvalues --- 0.02513 0.02816 0.03020 0.03084 0.03098 Eigenvalues --- 0.03141 0.03192 0.03326 0.03388 0.03440 Eigenvalues --- 0.03555 0.03619 0.04461 0.04477 0.04621 Eigenvalues --- 0.04680 0.05272 0.05927 0.06049 0.06411 Eigenvalues --- 0.06598 0.06619 0.06736 0.06788 0.07144 Eigenvalues --- 0.07153 0.07237 0.07246 0.07606 0.08017 Eigenvalues --- 0.08829 0.08914 0.09510 0.09530 0.09771 Eigenvalues --- 0.10909 0.12098 0.12894 0.13405 0.14061 Eigenvalues --- 0.16011 0.16388 0.23326 0.24401 0.24458 Eigenvalues --- 0.24664 0.25177 0.25383 0.25391 0.25399 Eigenvalues --- 0.25435 0.25452 0.25510 0.25560 0.25816 Eigenvalues --- 0.26265 0.26629 0.26965 0.27162 0.27522 Eigenvalues --- 0.27933 0.30647 0.31168 0.34411 0.34485 Eigenvalues --- 0.35712 0.35840 0.38374 0.38990 0.42957 Eigenvalues --- 0.43526 0.47826 0.54423 0.60487 Eigenvectors required to have negative eigenvalues: D43 D13 D66 D11 D15 1 -0.28237 0.24680 -0.24071 0.23792 0.22543 D64 D70 D41 D71 D72 1 -0.22270 0.20731 -0.19341 0.19324 0.19106 RFO step: Lambda0=2.776860184D-02 Lambda=-2.35205188D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14396789 RMS(Int)= 0.01279063 Iteration 2 RMS(Cart)= 0.02399040 RMS(Int)= 0.00161713 Iteration 3 RMS(Cart)= 0.00025238 RMS(Int)= 0.00160681 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00160681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98048 -0.00262 0.00000 0.00101 0.00178 2.98227 R2 2.78850 -0.00125 0.00000 -0.00848 -0.00712 2.78138 R3 2.09834 -0.00089 0.00000 -0.00209 -0.00209 2.09626 R4 2.08128 -0.00018 0.00000 0.00215 0.00215 2.08343 R5 2.92721 -0.00324 0.00000 -0.00572 -0.00663 2.92058 R6 2.08576 -0.00002 0.00000 -0.00236 -0.00236 2.08340 R7 2.08844 -0.00003 0.00000 0.00045 0.00045 2.08889 R8 2.95285 0.00040 0.00000 0.00072 -0.00068 2.95217 R9 2.08580 -0.00009 0.00000 -0.00306 -0.00306 2.08274 R10 2.09298 -0.00011 0.00000 0.00200 0.00200 2.09498 R11 2.82731 0.00724 0.00000 -0.00567 -0.00621 2.82110 R12 2.08660 -0.00016 0.00000 0.00806 0.00806 2.09465 R13 2.09466 -0.00117 0.00000 -0.00878 -0.00878 2.08587 R14 2.69398 0.00126 0.00000 -0.00317 -0.00233 2.69165 R15 2.61194 0.02806 0.00000 0.01386 0.01386 2.62580 R16 2.02791 0.00058 0.00000 -0.01857 -0.01857 2.00934 R17 2.83377 0.00146 0.00000 -0.00070 -0.00048 2.83329 R18 2.91483 -0.00415 0.00000 0.00077 0.00176 2.91659 R19 2.11452 -0.00096 0.00000 -0.00449 -0.00449 2.11004 R20 2.07968 0.00018 0.00000 0.00176 0.00176 2.08144 R21 2.60157 0.00403 0.00000 -0.00462 -0.00521 2.59635 R22 2.01984 0.00119 0.00000 -0.00435 -0.00435 2.01549 R23 2.86006 0.01353 0.00000 0.01933 0.01832 2.87838 R24 2.89077 0.00241 0.00000 -0.00154 -0.00182 2.88895 R25 2.10159 0.00026 0.00000 -0.00098 -0.00098 2.10061 R26 2.10038 -0.00160 0.00000 -0.00682 -0.00682 2.09356 R27 2.92455 -0.00201 0.00000 0.00292 0.00353 2.92807 R28 2.08969 0.00010 0.00000 -0.00249 -0.00249 2.08721 R29 2.09096 0.00003 0.00000 0.00074 0.00074 2.09170 R30 2.08039 0.00003 0.00000 0.00036 0.00036 2.08074 R31 2.09168 0.00008 0.00000 0.00062 0.00062 2.09229 A1 1.78115 -0.00147 0.00000 0.01861 0.01892 1.80007 A2 1.91920 0.00260 0.00000 0.00677 0.00656 1.92576 A3 1.92275 -0.00195 0.00000 -0.01237 -0.01246 1.91030 A4 1.96359 -0.00030 0.00000 0.00352 0.00381 1.96740 A5 2.00941 0.00106 0.00000 -0.00930 -0.00993 1.99947 A6 1.86678 0.00011 0.00000 -0.00614 -0.00608 1.86071 A7 2.01405 0.00249 0.00000 -0.01108 -0.01316 2.00090 A8 1.90247 -0.00189 0.00000 0.00278 0.00305 1.90552 A9 1.86464 0.00045 0.00000 -0.00253 -0.00152 1.86311 A10 1.90833 -0.00134 0.00000 0.00442 0.00558 1.91391 A11 1.90467 -0.00021 0.00000 0.00344 0.00342 1.90809 A12 1.86364 0.00043 0.00000 0.00390 0.00358 1.86722 A13 2.00623 -0.00066 0.00000 -0.03438 -0.03666 1.96957 A14 1.92036 -0.00169 0.00000 0.02306 0.02447 1.94482 A15 1.88660 0.00174 0.00000 -0.00436 -0.00442 1.88218 A16 1.89217 0.00145 0.00000 0.00815 0.00941 1.90158 A17 1.89389 -0.00081 0.00000 0.01079 0.01077 1.90466 A18 1.85893 0.00001 0.00000 -0.00128 -0.00169 1.85724 A19 1.77693 0.00162 0.00000 -0.04214 -0.04771 1.72922 A20 1.94307 -0.00057 0.00000 -0.01093 -0.01086 1.93220 A21 1.93648 -0.00237 0.00000 0.04183 0.04296 1.97944 A22 1.97728 -0.00048 0.00000 -0.03388 -0.03436 1.94292 A23 1.95520 0.00170 0.00000 0.05155 0.05420 2.00940 A24 1.87540 0.00003 0.00000 -0.00528 -0.00551 1.86989 A25 1.89098 -0.00678 0.00000 -0.05038 -0.05336 1.83762 A26 2.19015 0.02255 0.00000 0.02744 0.02772 2.21787 A27 2.18358 -0.01443 0.00000 0.03671 0.03681 2.22039 A28 1.94093 0.00290 0.00000 -0.02817 -0.03371 1.90722 A29 2.16108 -0.00337 0.00000 0.03852 0.02801 2.18908 A30 2.15114 -0.00016 0.00000 0.04611 0.03563 2.18677 A31 1.96740 -0.00040 0.00000 0.00330 0.00128 1.96868 A32 1.87193 -0.00162 0.00000 0.00599 0.00620 1.87813 A33 1.93276 0.00260 0.00000 -0.00504 -0.00405 1.92871 A34 1.82919 0.00293 0.00000 -0.00100 -0.00027 1.82892 A35 1.98460 -0.00233 0.00000 -0.00636 -0.00600 1.97861 A36 1.86858 -0.00124 0.00000 0.00437 0.00412 1.87269 A37 1.96951 0.00911 0.00000 -0.00346 -0.00711 1.96240 A38 2.12876 -0.00623 0.00000 0.00231 0.00347 2.13222 A39 2.16505 -0.00236 0.00000 0.00956 0.01106 2.17612 A40 2.17430 -0.02447 0.00000 0.03275 0.03302 2.20731 A41 2.00965 0.03623 0.00000 0.03412 0.03467 2.04432 A42 2.09772 -0.01168 0.00000 -0.07138 -0.07546 2.02227 A43 1.97320 0.00468 0.00000 -0.01061 -0.01538 1.95782 A44 1.85437 -0.00078 0.00000 -0.00168 -0.00031 1.85406 A45 1.89295 0.00393 0.00000 0.02038 0.02200 1.91495 A46 1.89381 -0.00326 0.00000 -0.00636 -0.00566 1.88815 A47 1.98621 -0.00568 0.00000 0.00346 0.00522 1.99143 A48 1.85504 0.00113 0.00000 -0.00566 -0.00627 1.84877 A49 1.96386 -0.00105 0.00000 -0.01581 -0.01848 1.94538 A50 1.90634 0.00061 0.00000 0.01235 0.01348 1.91981 A51 1.92303 0.00005 0.00000 -0.00211 -0.00170 1.92134 A52 1.91744 -0.00222 0.00000 0.00536 0.00613 1.92357 A53 1.89717 0.00281 0.00000 0.00058 0.00139 1.89856 A54 1.85272 -0.00016 0.00000 0.00054 0.00012 1.85284 A55 1.92038 0.00264 0.00000 0.00432 0.00420 1.92458 A56 1.94284 -0.00072 0.00000 -0.00129 -0.00152 1.94132 A57 1.89875 -0.00077 0.00000 -0.00256 -0.00224 1.89651 A58 1.94645 -0.00229 0.00000 0.00069 0.00046 1.94691 A59 1.89012 0.00081 0.00000 -0.00172 -0.00140 1.88872 A60 1.86312 0.00030 0.00000 0.00028 0.00025 1.86337 D1 -0.78770 0.00166 0.00000 0.02276 0.02155 -0.76615 D2 1.36693 0.00019 0.00000 0.02278 0.02180 1.38872 D3 -2.90848 -0.00001 0.00000 0.02739 0.02669 -2.88179 D4 1.29974 0.00170 0.00000 0.03992 0.03955 1.33930 D5 -2.82881 0.00022 0.00000 0.03993 0.03980 -2.78901 D6 -0.82103 0.00003 0.00000 0.04455 0.04469 -0.77634 D7 -2.93015 0.00222 0.00000 0.02905 0.02858 -2.90157 D8 -0.77552 0.00075 0.00000 0.02906 0.02883 -0.74670 D9 1.23225 0.00055 0.00000 0.03368 0.03372 1.26598 D10 1.13167 0.00330 0.00000 -0.02392 -0.02417 1.10750 D11 -1.75583 0.00580 0.00000 -0.26368 -0.26290 -2.01873 D12 -0.92427 0.00123 0.00000 -0.04431 -0.04501 -0.96928 D13 2.47142 0.00373 0.00000 -0.28407 -0.28374 2.18768 D14 -3.06919 0.00050 0.00000 -0.03145 -0.03203 -3.10122 D15 0.32650 0.00300 0.00000 -0.27120 -0.27076 0.05574 D16 0.74791 -0.00137 0.00000 0.04234 0.04150 0.78941 D17 2.88960 -0.00127 0.00000 0.04611 0.04580 2.93540 D18 -1.37020 -0.00118 0.00000 0.05458 0.05459 -1.31561 D19 -1.40362 0.00039 0.00000 0.04322 0.04266 -1.36097 D20 0.73807 0.00049 0.00000 0.04700 0.04695 0.78502 D21 2.76145 0.00058 0.00000 0.05547 0.05575 2.81720 D22 2.84697 0.00075 0.00000 0.03412 0.03322 2.88018 D23 -1.29453 0.00085 0.00000 0.03789 0.03752 -1.25701 D24 0.72885 0.00093 0.00000 0.04636 0.04631 0.77516 D25 -0.85774 -0.00071 0.00000 -0.12471 -0.12333 -0.98107 D26 1.25440 -0.00060 0.00000 -0.19426 -0.19339 1.06100 D27 -2.94098 -0.00251 0.00000 -0.18027 -0.17875 -3.11973 D28 -3.01449 0.00085 0.00000 -0.13693 -0.13648 3.13222 D29 -0.90235 0.00095 0.00000 -0.20649 -0.20654 -1.10889 D30 1.18546 -0.00096 0.00000 -0.19250 -0.19190 0.99356 D31 1.25639 0.00050 0.00000 -0.14540 -0.14534 1.11105 D32 -2.91465 0.00060 0.00000 -0.21495 -0.21540 -3.13005 D33 -0.82685 -0.00131 0.00000 -0.20096 -0.20076 -1.02761 D34 1.17211 -0.00133 0.00000 0.14025 0.14213 1.31424 D35 -2.16687 0.00337 0.00000 0.21591 0.21667 -1.95021 D36 -0.91603 -0.00142 0.00000 0.19561 0.19635 -0.71968 D37 2.02817 0.00328 0.00000 0.27127 0.27089 2.29906 D38 -3.04114 -0.00240 0.00000 0.18870 0.18916 -2.85198 D39 -0.09694 0.00230 0.00000 0.26437 0.26370 0.16676 D40 -1.46379 -0.00106 0.00000 -0.05903 -0.05864 -1.52243 D41 1.42541 -0.00410 0.00000 0.17790 0.17841 1.60383 D42 1.87427 -0.01096 0.00000 -0.13308 -0.13201 1.74226 D43 -1.51972 -0.01399 0.00000 0.10385 0.10504 -1.41468 D44 -2.81888 -0.00546 0.00000 -0.07810 -0.07766 -2.89654 D45 0.26347 -0.00427 0.00000 -0.16867 -0.17120 0.09227 D46 0.09315 0.00187 0.00000 0.00037 0.00291 0.09606 D47 -3.10768 0.00307 0.00000 -0.09020 -0.09063 3.08487 D48 -0.92226 0.00104 0.00000 -0.04176 -0.04183 -0.96409 D49 2.01448 0.00356 0.00000 0.00215 0.00149 2.01597 D50 1.08216 0.00339 0.00000 -0.03758 -0.03769 1.04446 D51 -2.26429 0.00591 0.00000 0.00633 0.00562 -2.25867 D52 3.11536 0.00236 0.00000 -0.03158 -0.03137 3.08400 D53 -0.23109 0.00488 0.00000 0.01233 0.01195 -0.21913 D54 0.95775 -0.00193 0.00000 -0.04535 -0.04603 0.91173 D55 -1.20916 -0.00039 0.00000 -0.04844 -0.04857 -1.25773 D56 3.02577 0.00013 0.00000 -0.04645 -0.04662 2.97916 D57 -1.07231 -0.00155 0.00000 -0.05356 -0.05392 -1.12624 D58 3.04396 0.00000 0.00000 -0.05665 -0.05647 2.98749 D59 0.99571 0.00052 0.00000 -0.05466 -0.05452 0.94119 D60 -3.10710 -0.00068 0.00000 -0.05494 -0.05564 3.12045 D61 1.00917 0.00087 0.00000 -0.05803 -0.05818 0.95099 D62 -1.03908 0.00139 0.00000 -0.05605 -0.05623 -1.09531 D63 -2.39617 -0.00388 0.00000 0.05315 0.05308 -2.34309 D64 0.80746 -0.00661 0.00000 0.14445 0.14213 0.94959 D65 0.95524 -0.00597 0.00000 0.00922 0.00959 0.96483 D66 -2.12431 -0.00870 0.00000 0.10052 0.09865 -2.02567 D67 2.47851 0.00484 0.00000 -0.09961 -0.10036 2.37816 D68 -1.72937 0.00300 0.00000 -0.11451 -0.11601 -1.84538 D69 0.25864 0.00575 0.00000 -0.11235 -0.11303 0.14560 D70 -0.71950 0.00541 0.00000 -0.18225 -0.18037 -0.89987 D71 1.35580 0.00357 0.00000 -0.19716 -0.19602 1.15978 D72 -2.93938 0.00632 0.00000 -0.19500 -0.19304 -3.13242 D73 0.72285 0.00179 0.00000 0.10527 0.10530 0.82815 D74 2.85710 -0.00131 0.00000 0.11022 0.11007 2.96717 D75 -1.39736 -0.00112 0.00000 0.11686 0.11713 -1.28023 D76 -1.32948 0.00208 0.00000 0.11788 0.11833 -1.21115 D77 0.80477 -0.00102 0.00000 0.12283 0.12309 0.92787 D78 2.83349 -0.00083 0.00000 0.12947 0.13016 2.96365 D79 2.89264 0.00637 0.00000 0.12716 0.12683 3.01947 D80 -1.25629 0.00327 0.00000 0.13211 0.13159 -1.12470 D81 0.77243 0.00346 0.00000 0.13875 0.13866 0.91109 D82 -0.86311 -0.00121 0.00000 0.00778 0.00853 -0.85458 D83 1.30171 -0.00184 0.00000 0.00973 0.00994 1.31165 D84 -2.93643 -0.00228 0.00000 0.00942 0.00966 -2.92677 D85 -2.99108 0.00031 0.00000 -0.00105 -0.00036 -2.99144 D86 -0.82626 -0.00032 0.00000 0.00091 0.00105 -0.82520 D87 1.21879 -0.00076 0.00000 0.00059 0.00077 1.21955 D88 1.27177 0.00014 0.00000 -0.00497 -0.00469 1.26707 D89 -2.84660 -0.00049 0.00000 -0.00302 -0.00328 -2.84987 D90 -0.80155 -0.00094 0.00000 -0.00334 -0.00356 -0.80512 Item Value Threshold Converged? Maximum Force 0.036226 0.000450 NO RMS Force 0.005398 0.000300 NO Maximum Displacement 0.610112 0.001800 NO RMS Displacement 0.159343 0.001200 NO Predicted change in Energy= 7.557046D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.304772 -1.494677 -0.103939 2 6 0 3.113472 -0.276646 -0.698038 3 6 0 2.330156 1.054764 -0.746428 4 6 0 1.552862 1.349662 0.576213 5 6 0 0.737168 0.101724 0.653259 6 6 0 1.642810 -0.913458 1.075177 7 1 0 2.995062 1.905334 -0.968113 8 1 0 4.041081 -0.140358 -0.118000 9 1 0 3.412657 -0.562520 -1.723056 10 1 0 1.583727 -1.880942 -0.853218 11 1 0 2.998680 -2.321343 0.121064 12 1 0 2.252133 1.427602 1.432713 13 1 0 0.972308 2.287894 0.543903 14 1 0 1.822613 -1.195513 2.084491 15 1 0 1.608697 0.994059 -1.585978 16 6 0 -2.394777 -1.450177 -0.239609 17 6 0 -1.412145 -1.096192 0.836062 18 6 0 -0.639802 -0.009544 0.503845 19 6 0 -1.399722 1.250193 0.109335 20 6 0 -2.444369 0.978647 -0.973298 21 6 0 -3.302653 -0.265846 -0.633532 22 1 0 -1.438894 -1.549478 1.801126 23 1 0 -1.813924 -1.683860 -1.164141 24 1 0 -2.955194 -2.358262 0.033350 25 1 0 -1.929578 1.592810 1.024488 26 1 0 -0.682374 2.054954 -0.145888 27 1 0 -3.091352 1.864159 -1.104477 28 1 0 -1.947178 0.813224 -1.948295 29 1 0 -4.037577 -0.046829 0.156593 30 1 0 -3.878656 -0.546079 -1.536621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578147 0.000000 3 C 2.629275 1.545503 0.000000 4 C 3.019641 2.589227 1.562219 0.000000 5 C 2.362039 2.759708 2.324870 1.492864 0.000000 6 C 1.471843 2.390119 2.768499 2.319217 1.424358 7 H 3.575384 2.201817 1.102140 2.184870 3.313600 8 H 2.202077 1.102487 2.179565 2.982167 3.401366 9 H 2.172065 1.105394 2.177434 3.521635 3.639552 10 H 1.109291 2.222153 3.030995 3.532849 2.630038 11 H 1.102503 2.205650 3.549305 3.971627 3.356921 12 H 3.302088 2.861201 2.212182 1.108443 2.158847 13 H 4.062388 3.564248 2.242613 1.103797 2.201497 14 H 2.260797 3.202047 3.651773 2.970788 2.215725 15 H 2.979055 2.160434 1.108618 2.191949 2.563203 16 C 4.701717 5.650498 5.371833 4.908005 3.607587 17 C 3.854590 4.848332 4.597359 3.852401 2.467380 18 C 3.353437 3.950055 3.393610 2.580786 1.389515 19 C 4.615525 4.832391 3.831777 2.990923 2.486188 20 C 5.424708 5.704483 4.780519 4.303080 3.679247 21 C 5.764869 6.416458 5.786648 5.258267 4.255712 22 H 4.200870 5.346957 5.241932 4.342353 2.962990 23 H 4.257168 5.145555 4.984772 4.854517 3.605457 24 H 5.332155 6.457303 6.339695 5.862249 4.479883 25 H 5.360564 5.647506 4.644457 3.519583 3.077773 26 H 4.639470 4.488839 3.230537 2.452580 2.543392 27 H 6.434362 6.576327 5.493275 4.965698 4.566550 28 H 5.177561 5.325518 4.449542 4.348700 3.805264 29 H 6.510724 7.205602 6.525104 5.777480 4.802805 30 H 6.417725 7.047387 6.460376 6.128563 5.149859 6 7 8 9 10 6 C 0.000000 7 H 3.734864 0.000000 8 H 2.788021 2.449837 0.000000 9 H 3.329508 2.614312 1.774638 0.000000 10 H 2.158291 4.042394 3.099801 2.416576 0.000000 11 H 2.175053 4.364759 2.429084 2.581785 1.773491 12 H 2.445337 2.558152 2.839638 3.907209 4.076605 13 H 3.313680 2.554228 3.968865 4.383978 4.439028 14 H 1.063297 4.506471 3.299382 4.174486 3.026056 15 H 3.274374 1.770364 3.059143 2.386630 2.967017 16 C 4.280050 6.390660 6.568918 6.059277 4.048527 17 C 3.069742 5.629181 5.617965 5.487496 3.527712 18 C 2.520674 4.364133 4.723820 4.656962 3.207465 19 C 3.856323 4.572115 5.620289 5.459174 4.430743 20 C 4.947862 5.517807 6.636624 6.102630 4.941380 21 C 5.272256 6.669871 7.362876 6.809586 5.151069 22 H 3.229306 6.266129 5.974846 6.077128 4.036291 23 H 4.190116 6.003923 6.144745 5.374657 3.417536 24 H 4.930973 7.388283 7.340972 6.845377 4.649263 25 H 4.364162 5.321674 6.321228 6.382314 5.285457 26 H 3.963452 3.771204 5.208762 5.109590 4.596391 27 H 5.905788 6.088081 7.474144 6.969473 5.995438 28 H 5.001082 5.155502 6.333921 5.538162 4.574387 29 H 5.819075 7.384708 8.083864 7.700974 5.998562 30 H 6.119071 7.319879 8.056012 7.293715 5.664497 11 12 13 14 15 11 H 0.000000 12 H 4.041330 0.000000 13 H 5.052726 1.779898 0.000000 14 H 2.550622 2.736793 3.902634 0.000000 15 H 3.979691 3.116804 2.572040 4.279291 0.000000 16 C 5.475253 5.715946 5.091593 4.822102 4.880041 17 C 4.633314 4.489150 4.150061 3.468732 4.400103 18 C 4.327758 3.360279 2.806906 3.157285 3.229601 19 C 5.665858 3.888296 2.625299 4.501795 3.462697 20 C 6.458665 5.295997 3.961023 5.681917 4.099141 21 C 6.670928 6.163828 5.116954 5.875396 5.159057 22 H 4.807332 4.756302 4.703182 3.292873 5.218224 23 H 5.021882 5.740877 5.143474 4.900663 4.366180 24 H 5.954635 6.588417 6.105136 5.327908 5.889769 25 H 6.358027 4.204836 3.022424 4.793463 4.437615 26 H 5.724806 3.390705 1.807773 4.670662 2.906607 27 H 7.490586 5.931336 4.405683 6.608945 4.804100 28 H 6.210417 5.426131 4.112068 5.874497 3.578858 29 H 7.394835 6.585050 5.540747 6.275196 6.000034 30 H 7.293643 7.092174 5.990979 6.785181 5.699605 16 17 18 19 20 16 C 0.000000 17 C 1.499312 0.000000 18 C 2.389159 1.373931 0.000000 19 C 2.898947 2.456381 1.523172 0.000000 20 C 2.537705 2.940107 2.532772 1.528764 0.000000 21 C 1.543391 2.534403 2.906904 2.543889 1.549469 22 H 2.255697 1.066552 2.166306 3.271367 3.885849 23 H 1.116583 2.123109 2.638953 3.225208 2.742777 24 H 1.101450 2.148992 3.331498 3.930167 3.522675 25 H 3.327781 2.744809 2.121823 1.111593 2.152523 26 H 3.902186 3.380313 2.164744 1.107866 2.224336 27 H 3.495431 3.917793 3.479592 2.170693 1.104502 28 H 2.871052 3.418300 2.898132 2.173590 1.106880 29 H 2.196623 2.907874 3.415677 2.939860 2.206029 30 H 2.168301 3.466399 3.865429 3.475756 2.167787 21 22 23 24 25 21 C 0.000000 22 H 3.323984 0.000000 23 H 2.123352 2.991908 0.000000 24 H 2.223435 2.465427 1.786421 0.000000 25 H 2.844111 3.273822 3.942086 4.200620 0.000000 26 H 3.534087 4.165947 4.036827 4.967324 1.771687 27 H 2.191656 4.777663 3.771447 4.375160 2.440460 28 H 2.174926 4.460815 2.620702 3.873155 3.073354 29 H 1.101081 3.422805 3.060856 2.555281 2.808081 30 H 1.107194 4.254386 2.386713 2.569356 3.864328 26 27 28 29 30 26 H 0.000000 27 H 2.599706 0.000000 28 H 2.527904 1.767944 0.000000 29 H 3.970689 2.477401 3.088691 0.000000 30 H 4.349222 2.572128 2.397454 1.772422 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 2.276226 -1.397543 -0.515987 2 6 0 3.068474 -0.079147 -0.869146 3 6 0 2.298986 1.230726 -0.585068 4 6 0 1.591349 1.228683 0.807689 5 6 0 0.766249 -0.005517 0.650830 6 6 0 1.679958 -1.088799 0.793770 7 1 0 2.961812 2.108990 -0.648520 8 1 0 4.025082 -0.073659 -0.321104 9 1 0 3.313412 -0.133405 -1.945695 10 1 0 1.514708 -1.609882 -1.294144 11 1 0 2.970906 -2.253652 -0.512915 12 1 0 2.332891 1.116697 1.623913 13 1 0 1.020663 2.151354 1.011067 14 1 0 1.906131 -1.585359 1.706390 15 1 0 1.536317 1.355818 -1.379877 16 6 0 -2.423476 -1.322863 -0.400332 17 6 0 -1.384964 -1.213670 0.675544 18 6 0 -0.617599 -0.080871 0.550640 19 6 0 -1.381626 1.234958 0.480574 20 6 0 -2.481475 1.207746 -0.580892 21 6 0 -3.336101 -0.080685 -0.478842 22 1 0 -1.369218 -1.867526 1.518015 23 1 0 -1.891677 -1.348324 -1.381809 24 1 0 -2.980073 -2.268519 -0.304807 25 1 0 -1.861713 1.368744 1.474182 26 1 0 -0.668604 2.075867 0.371755 27 1 0 -3.123987 2.100680 -0.482033 28 1 0 -2.034942 1.259975 -1.592358 29 1 0 -4.028577 -0.040011 0.376262 30 1 0 -3.959145 -0.155894 -1.391004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8192236 0.5969174 0.5281327 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 410.8408573342 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.003713 -0.004217 -0.004906 Ang= -0.85 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) = 0.137584495244 A.U. after 19 cycles NFock= 18 Conv=0.40D-08 -V/T= 1.0032 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 0.005515299 -0.003068347 -0.001684467 2 6 -0.000939177 -0.002426507 -0.003296953 3 6 0.002114686 0.001641020 -0.000040489 4 6 0.003017501 0.001841111 -0.002394840 5 6 0.001355071 0.012004518 0.050857170 6 6 -0.024868928 -0.026404176 -0.014244968 7 1 0.001890005 -0.001586797 0.000099141 8 1 -0.000338286 -0.000605503 0.001186080 9 1 0.001163947 0.001308389 0.000084827 10 1 0.000235047 0.001861332 -0.000919960 11 1 -0.000580253 -0.000546096 0.000540641 12 1 0.001315199 0.002461143 -0.000690504 13 1 0.001474471 -0.001034653 -0.002506277 14 1 0.017357003 0.014105630 0.003536861 15 1 -0.000829681 0.001981412 0.000572172 16 6 -0.009356644 0.003999174 0.003800509 17 6 -0.000802590 -0.000554144 -0.011280021 18 6 0.001281992 0.016831188 -0.008335354 19 6 -0.002937738 -0.005516312 -0.007874176 20 6 -0.002259786 -0.002560274 -0.000897175 21 6 0.002382899 0.000874930 -0.003262250 22 1 0.010277453 -0.013776491 -0.003599196 23 1 0.001219166 -0.006128106 0.002606212 24 1 -0.003642386 0.001947650 -0.001085966 25 1 0.001578268 0.001295481 0.001011860 26 1 -0.005145555 0.001079974 -0.005121931 27 1 -0.000805904 -0.000438136 -0.000136485 28 1 0.000789374 0.000387860 0.000445905 29 1 0.001811769 0.000761258 0.001238902 30 1 -0.002272224 0.000263473 0.001390732 ------------------------------------------------------------------- Cartesian Forces: Max 0.050857170 RMS 0.008209484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024085099 RMS 0.004106134 Search for a saddle point. Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00009 0.00169 0.00303 0.00327 0.00378 Eigenvalues --- 0.00652 0.01216 0.01356 0.01523 0.02049 Eigenvalues --- 0.02519 0.02813 0.03011 0.03084 0.03097 Eigenvalues --- 0.03143 0.03186 0.03353 0.03386 0.03438 Eigenvalues --- 0.03552 0.03653 0.04460 0.04474 0.04625 Eigenvalues --- 0.04678 0.05254 0.05922 0.06037 0.06422 Eigenvalues --- 0.06585 0.06619 0.06734 0.06791 0.07123 Eigenvalues --- 0.07156 0.07231 0.07244 0.07400 0.07809 Eigenvalues --- 0.08387 0.08851 0.09511 0.09529 0.09733 Eigenvalues --- 0.10906 0.12091 0.12920 0.13254 0.14010 Eigenvalues --- 0.16016 0.16380 0.23487 0.24406 0.24456 Eigenvalues --- 0.24660 0.25183 0.25384 0.25393 0.25399 Eigenvalues --- 0.25435 0.25453 0.25522 0.25559 0.25876 Eigenvalues --- 0.26267 0.26646 0.26968 0.27190 0.27522 Eigenvalues --- 0.28040 0.30652 0.31258 0.34354 0.34492 Eigenvalues --- 0.35714 0.35843 0.38384 0.38971 0.42948 Eigenvalues --- 0.43510 0.47922 0.54383 0.60498 Eigenvectors required to have negative eigenvalues: D65 D37 D43 D66 D35 1 0.31152 -0.26436 0.25787 0.25462 -0.22641 D39 D51 D63 D49 D45 1 -0.22455 -0.22148 0.21841 -0.21828 0.20868 RFO step: Lambda0=2.990464009D-02 Lambda=-2.32562517D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12644932 RMS(Int)= 0.02120819 Iteration 2 RMS(Cart)= 0.03993355 RMS(Int)= 0.00171409 Iteration 3 RMS(Cart)= 0.00162179 RMS(Int)= 0.00157248 Iteration 4 RMS(Cart)= 0.00000180 RMS(Int)= 0.00157248 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00157248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98227 0.00063 0.00000 -0.00981 -0.01029 2.97198 R2 2.78138 0.00462 0.00000 -0.01401 -0.01344 2.76794 R3 2.09626 -0.00018 0.00000 0.00574 0.00574 2.10200 R4 2.08343 0.00015 0.00000 -0.00222 -0.00222 2.08120 R5 2.92058 0.00106 0.00000 -0.00217 -0.00385 2.91673 R6 2.08340 0.00026 0.00000 0.00344 0.00344 2.08684 R7 2.08889 -0.00010 0.00000 -0.00074 -0.00074 2.08816 R8 2.95217 0.00259 0.00000 -0.00479 -0.00522 2.94695 R9 2.08274 -0.00010 0.00000 0.00325 0.00325 2.08600 R10 2.09498 0.00000 0.00000 -0.00087 -0.00087 2.09412 R11 2.82110 0.00734 0.00000 0.01908 0.01947 2.84058 R12 2.09465 0.00047 0.00000 -0.00737 -0.00737 2.08729 R13 2.08587 -0.00158 0.00000 0.00898 0.00898 2.09485 R14 2.69165 0.00538 0.00000 0.01107 0.01288 2.70452 R15 2.62580 0.01128 0.00000 -0.02209 -0.02209 2.60371 R16 2.00934 0.00255 0.00000 0.01455 0.01455 2.02389 R17 2.83329 0.00310 0.00000 0.00055 0.00018 2.83346 R18 2.91659 -0.00233 0.00000 -0.00892 -0.00906 2.90753 R19 2.11004 -0.00024 0.00000 0.00660 0.00660 2.11663 R20 2.08144 -0.00002 0.00000 -0.00297 -0.00297 2.07847 R21 2.59635 0.00834 0.00000 0.03828 0.03944 2.63579 R22 2.01549 0.00234 0.00000 -0.00806 -0.00806 2.00743 R23 2.87838 0.00568 0.00000 0.00856 0.00890 2.88728 R24 2.88895 0.00225 0.00000 0.00830 0.00853 2.89748 R25 2.10061 0.00048 0.00000 0.00352 0.00352 2.10413 R26 2.09356 -0.00137 0.00000 -0.00202 -0.00202 2.09154 R27 2.92807 -0.00070 0.00000 -0.00078 -0.00188 2.92619 R28 2.08721 0.00014 0.00000 0.00446 0.00446 2.09167 R29 2.09170 -0.00010 0.00000 -0.00590 -0.00590 2.08580 R30 2.08074 -0.00017 0.00000 0.00310 0.00310 2.08384 R31 2.09229 -0.00002 0.00000 -0.00199 -0.00199 2.09031 A1 1.80007 -0.00096 0.00000 -0.02525 -0.02447 1.77560 A2 1.92576 0.00104 0.00000 0.00194 0.00165 1.92741 A3 1.91030 -0.00100 0.00000 0.01336 0.01281 1.92311 A4 1.96740 -0.00029 0.00000 -0.01546 -0.01634 1.95106 A5 1.99947 0.00089 0.00000 0.02204 0.02237 2.02184 A6 1.86071 0.00030 0.00000 0.00349 0.00365 1.86436 A7 2.00090 0.00216 0.00000 -0.00117 -0.00317 1.99773 A8 1.90552 -0.00132 0.00000 -0.00459 -0.00361 1.90191 A9 1.86311 0.00026 0.00000 0.00920 0.00936 1.87247 A10 1.91391 -0.00115 0.00000 -0.00650 -0.00635 1.90756 A11 1.90809 -0.00027 0.00000 0.00717 0.00810 1.91620 A12 1.86722 0.00025 0.00000 -0.00389 -0.00415 1.86308 A13 1.96957 0.00147 0.00000 0.02096 0.01919 1.98876 A14 1.94482 -0.00138 0.00000 -0.02155 -0.02051 1.92432 A15 1.88218 0.00039 0.00000 0.00853 0.00854 1.89072 A16 1.90158 0.00019 0.00000 -0.00070 -0.00046 1.90112 A17 1.90466 -0.00106 0.00000 -0.00807 -0.00732 1.89734 A18 1.85724 0.00032 0.00000 -0.00019 -0.00043 1.85680 A19 1.72922 0.00077 0.00000 0.06738 0.06746 1.79668 A20 1.93220 -0.00110 0.00000 0.01751 0.01607 1.94827 A21 1.97944 -0.00187 0.00000 -0.04481 -0.04462 1.93482 A22 1.94292 0.00024 0.00000 0.01760 0.01487 1.95780 A23 2.00940 0.00155 0.00000 -0.05677 -0.05574 1.95366 A24 1.86989 0.00031 0.00000 0.00351 0.00387 1.87377 A25 1.83762 -0.00134 0.00000 -0.02675 -0.03087 1.80676 A26 2.21787 0.01378 0.00000 0.01418 0.00646 2.22433 A27 2.22039 -0.01150 0.00000 -0.01066 -0.01757 2.20282 A28 1.90722 0.00259 0.00000 0.04314 0.04202 1.94924 A29 2.18908 -0.00223 0.00000 -0.01305 -0.01720 2.17189 A30 2.18677 -0.00047 0.00000 -0.03215 -0.03608 2.15069 A31 1.96868 0.00096 0.00000 -0.01059 -0.01294 1.95574 A32 1.87813 -0.00171 0.00000 -0.01736 -0.01690 1.86123 A33 1.92871 0.00141 0.00000 0.02473 0.02573 1.95443 A34 1.82892 0.00130 0.00000 0.00643 0.00755 1.83647 A35 1.97861 -0.00108 0.00000 0.00912 0.00908 1.98769 A36 1.87269 -0.00109 0.00000 -0.01589 -0.01610 1.85660 A37 1.96240 0.00540 0.00000 -0.02546 -0.02565 1.93675 A38 2.13222 -0.00465 0.00000 -0.01176 -0.01517 2.11705 A39 2.17612 -0.00072 0.00000 0.01963 0.01667 2.19279 A40 2.20731 -0.01887 0.00000 -0.03213 -0.03802 2.16929 A41 2.04432 0.02409 0.00000 0.06858 0.06216 2.10648 A42 2.02227 -0.00481 0.00000 -0.01247 -0.01561 2.00665 A43 1.95782 0.00389 0.00000 0.03627 0.03561 1.99343 A44 1.85406 -0.00076 0.00000 -0.00581 -0.00559 1.84847 A45 1.91495 0.00203 0.00000 0.00243 0.00278 1.91772 A46 1.88815 -0.00323 0.00000 -0.02855 -0.02731 1.86084 A47 1.99143 -0.00305 0.00000 -0.00458 -0.00588 1.98555 A48 1.84877 0.00094 0.00000 -0.00315 -0.00348 1.84529 A49 1.94538 -0.00034 0.00000 0.00201 0.00155 1.94693 A50 1.91981 -0.00014 0.00000 -0.01764 -0.01769 1.90212 A51 1.92134 0.00029 0.00000 0.01386 0.01340 1.93474 A52 1.92357 -0.00191 0.00000 -0.02420 -0.02401 1.89956 A53 1.89856 0.00210 0.00000 0.02604 0.02558 1.92414 A54 1.85284 0.00004 0.00000 0.00040 0.00069 1.85353 A55 1.92458 0.00152 0.00000 0.00095 -0.00019 1.92439 A56 1.94132 -0.00023 0.00000 -0.00063 -0.00059 1.94073 A57 1.89651 -0.00044 0.00000 0.00707 0.00742 1.90393 A58 1.94691 -0.00143 0.00000 -0.02024 -0.02002 1.92689 A59 1.88872 0.00047 0.00000 0.01754 0.01793 1.90666 A60 1.86337 0.00009 0.00000 -0.00351 -0.00356 1.85980 D1 -0.76615 0.00155 0.00000 -0.02729 -0.02660 -0.79276 D2 1.38872 0.00057 0.00000 -0.04026 -0.03994 1.34878 D3 -2.88179 0.00035 0.00000 -0.04225 -0.04167 -2.92346 D4 1.33930 0.00118 0.00000 -0.05886 -0.05841 1.28089 D5 -2.78901 0.00020 0.00000 -0.07183 -0.07174 -2.86076 D6 -0.77634 -0.00003 0.00000 -0.07382 -0.07348 -0.84982 D7 -2.90157 0.00156 0.00000 -0.04552 -0.04520 -2.94677 D8 -0.74670 0.00058 0.00000 -0.05848 -0.05853 -0.80523 D9 1.26598 0.00035 0.00000 -0.06048 -0.06027 1.20571 D10 1.10750 -0.00047 0.00000 0.08149 0.08225 1.18975 D11 -2.01873 0.00669 0.00000 0.22372 0.22429 -1.79444 D12 -0.96928 -0.00098 0.00000 0.10224 0.10232 -0.86696 D13 2.18768 0.00618 0.00000 0.24447 0.24436 2.43204 D14 -3.10122 -0.00185 0.00000 0.09272 0.09319 -3.00803 D15 0.05574 0.00531 0.00000 0.23495 0.23524 0.29098 D16 0.78941 -0.00050 0.00000 -0.03438 -0.03367 0.75574 D17 2.93540 -0.00020 0.00000 -0.03608 -0.03582 2.89957 D18 -1.31561 -0.00035 0.00000 -0.04315 -0.04266 -1.35827 D19 -1.36097 0.00057 0.00000 -0.02238 -0.02177 -1.38274 D20 0.78502 0.00086 0.00000 -0.02408 -0.02392 0.76110 D21 2.81720 0.00072 0.00000 -0.03115 -0.03076 2.78644 D22 2.88018 0.00108 0.00000 -0.01809 -0.01777 2.86241 D23 -1.25701 0.00137 0.00000 -0.01979 -0.01992 -1.27693 D24 0.77516 0.00122 0.00000 -0.02686 -0.02676 0.74841 D25 -0.98107 0.00113 0.00000 0.06914 0.06945 -0.91162 D26 1.06100 0.00139 0.00000 0.12964 0.13068 1.19168 D27 -3.11973 -0.00030 0.00000 0.11581 0.11631 -3.00342 D28 3.13222 0.00174 0.00000 0.08279 0.08288 -3.06808 D29 -1.10889 0.00199 0.00000 0.14330 0.14411 -0.96478 D30 0.99356 0.00030 0.00000 0.12946 0.12974 1.12330 D31 1.11105 0.00184 0.00000 0.08783 0.08764 1.19870 D32 -3.13005 0.00209 0.00000 0.14834 0.14887 -2.98119 D33 -1.02761 0.00040 0.00000 0.13450 0.13450 -0.89311 D34 1.31424 -0.00377 0.00000 -0.11487 -0.11316 1.20107 D35 -1.95021 0.00297 0.00000 -0.31064 -0.30966 -2.25986 D36 -0.71968 -0.00300 0.00000 -0.17612 -0.17600 -0.89568 D37 2.29906 0.00374 0.00000 -0.37189 -0.37250 1.92657 D38 -2.85198 -0.00478 0.00000 -0.15197 -0.15139 -3.00337 D39 0.16676 0.00196 0.00000 -0.34773 -0.34788 -0.18112 D40 -1.52243 0.00241 0.00000 0.02239 0.02253 -1.49990 D41 1.60383 -0.00476 0.00000 -0.11940 -0.11730 1.48652 D42 1.74226 -0.00671 0.00000 0.21621 0.21350 1.95576 D43 -1.41468 -0.01388 0.00000 0.07442 0.07367 -1.34101 D44 -2.89654 -0.00738 0.00000 0.13925 0.13939 -2.75715 D45 0.09227 -0.00414 0.00000 0.33513 0.33613 0.42840 D46 0.09606 0.00206 0.00000 -0.09861 -0.09960 -0.00354 D47 3.08487 0.00531 0.00000 0.09727 0.09713 -3.10118 D48 -0.96409 0.00475 0.00000 -0.08641 -0.08817 -1.05226 D49 2.01597 0.00494 0.00000 -0.19783 -0.19866 1.81730 D50 1.04446 0.00580 0.00000 -0.09502 -0.09604 0.94842 D51 -2.25867 0.00600 0.00000 -0.20645 -0.20653 -2.46520 D52 3.08400 0.00427 0.00000 -0.11066 -0.11146 2.97254 D53 -0.21913 0.00447 0.00000 -0.22208 -0.22195 -0.44108 D54 0.91173 -0.00121 0.00000 0.06509 0.06500 0.97673 D55 -1.25773 -0.00031 0.00000 0.09091 0.09121 -1.16652 D56 2.97916 -0.00002 0.00000 0.09123 0.09136 3.07052 D57 -1.12624 -0.00043 0.00000 0.08737 0.08717 -1.03906 D58 2.98749 0.00047 0.00000 0.11319 0.11338 3.10087 D59 0.94119 0.00076 0.00000 0.11351 0.11353 1.05473 D60 3.12045 0.00064 0.00000 0.09786 0.09723 -3.06551 D61 0.95099 0.00154 0.00000 0.12368 0.12343 1.07442 D62 -1.09531 0.00183 0.00000 0.12400 0.12359 -0.97172 D63 -2.34309 -0.00459 0.00000 0.21568 0.20956 -2.13354 D64 0.94959 -0.01003 0.00000 0.01572 0.01677 0.96636 D65 0.96483 -0.00438 0.00000 0.33399 0.32962 1.29445 D66 -2.02567 -0.00982 0.00000 0.13403 0.13683 -1.88884 D67 2.37816 0.00578 0.00000 -0.11549 -0.11938 2.25878 D68 -1.84538 0.00353 0.00000 -0.13380 -0.13667 -1.98205 D69 0.14560 0.00520 0.00000 -0.13934 -0.14232 0.00328 D70 -0.89987 0.00707 0.00000 0.05672 0.05712 -0.84275 D71 1.15978 0.00483 0.00000 0.03841 0.03982 1.19960 D72 -3.13242 0.00650 0.00000 0.03287 0.03417 -3.09825 D73 0.82815 0.00135 0.00000 -0.07735 -0.07785 0.75030 D74 2.96717 -0.00141 0.00000 -0.11912 -0.11904 2.84813 D75 -1.28023 -0.00126 0.00000 -0.12089 -0.12090 -1.40113 D76 -1.21115 0.00205 0.00000 -0.07330 -0.07376 -1.28491 D77 0.92787 -0.00070 0.00000 -0.11507 -0.11495 0.81292 D78 2.96365 -0.00056 0.00000 -0.11683 -0.11682 2.84684 D79 3.01947 0.00491 0.00000 -0.04728 -0.04814 2.97133 D80 -1.12470 0.00215 0.00000 -0.08904 -0.08933 -1.21403 D81 0.91109 0.00229 0.00000 -0.09081 -0.09120 0.81989 D82 -0.85458 -0.00170 0.00000 0.03043 0.03104 -0.82354 D83 1.31165 -0.00190 0.00000 0.01586 0.01615 1.32780 D84 -2.92677 -0.00232 0.00000 0.01075 0.01109 -2.91568 D85 -2.99144 0.00004 0.00000 0.06847 0.06857 -2.92288 D86 -0.82520 -0.00016 0.00000 0.05391 0.05367 -0.77153 D87 1.21955 -0.00058 0.00000 0.04880 0.04862 1.26817 D88 1.26707 -0.00015 0.00000 0.06650 0.06683 1.33391 D89 -2.84987 -0.00035 0.00000 0.05194 0.05194 -2.79794 D90 -0.80512 -0.00077 0.00000 0.04683 0.04688 -0.75823 Item Value Threshold Converged? Maximum Force 0.024085 0.000450 NO RMS Force 0.004106 0.000300 NO Maximum Displacement 0.698959 0.001800 NO RMS Displacement 0.159973 0.001200 NO Predicted change in Energy= 1.109622D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.290810 -1.506483 -0.256892 2 6 0 3.242079 -0.312290 -0.634228 3 6 0 2.553940 1.069020 -0.661246 4 6 0 1.588420 1.318759 0.537633 5 6 0 0.695602 0.109819 0.508353 6 6 0 1.566675 -0.958787 0.892496 7 1 0 3.310506 1.872484 -0.685037 8 1 0 4.085294 -0.286019 0.078368 9 1 0 3.671503 -0.535835 -1.627535 10 1 0 1.606958 -1.740314 -1.102437 11 1 0 2.880997 -2.415979 -0.063464 12 1 0 2.138269 1.407912 1.491434 13 1 0 1.017811 2.258517 0.395725 14 1 0 1.769392 -1.212623 1.913037 15 1 0 1.978570 1.153349 -1.604567 16 6 0 -2.370575 -1.453909 -0.155924 17 6 0 -1.441710 -1.012282 0.935126 18 6 0 -0.681830 0.084951 0.530001 19 6 0 -1.491285 1.284819 0.040595 20 6 0 -2.585762 0.933418 -0.974088 21 6 0 -3.356648 -0.343992 -0.559690 22 1 0 -1.574233 -1.337088 1.937817 23 1 0 -1.738401 -1.630134 -1.063596 24 1 0 -2.852584 -2.414584 0.077528 25 1 0 -2.008547 1.690999 0.939065 26 1 0 -0.807942 2.086081 -0.300024 27 1 0 -3.300047 1.776413 -1.039660 28 1 0 -2.159790 0.811401 -1.984998 29 1 0 -4.061046 -0.119482 0.258484 30 1 0 -3.966425 -0.694839 -1.413288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572702 0.000000 3 C 2.620297 1.543465 0.000000 4 C 3.017717 2.601570 1.559459 0.000000 5 C 2.396398 2.822803 2.396133 1.503170 0.000000 6 C 1.464730 2.357080 2.738761 2.305129 1.431173 7 H 3.555349 2.186436 1.103862 2.183372 3.371778 8 H 2.195929 1.104307 2.174443 3.003434 3.439708 9 H 2.174197 1.105005 2.181334 3.530822 3.719526 10 H 1.112330 2.220832 2.997296 3.471038 2.616908 11 H 1.101326 2.209448 3.550990 3.997542 3.388597 12 H 3.402001 2.948886 2.218482 1.104544 2.175497 13 H 4.027613 3.552073 2.211738 1.108548 2.175640 14 H 2.250960 3.077006 3.528221 2.886586 2.207945 15 H 2.998071 2.164743 1.108159 2.183712 2.683168 16 C 4.662775 5.747517 5.556201 4.882863 3.505417 17 C 3.949285 4.989062 4.779691 3.843623 2.451397 18 C 3.462434 4.112212 3.585759 2.583868 1.377826 19 C 4.710001 5.040921 4.111326 3.119741 2.526241 20 C 5.499858 5.969173 5.150999 4.456185 3.693682 21 C 5.773808 6.599224 6.077990 5.331281 4.215137 22 H 4.447921 5.555402 5.439329 4.360781 3.047796 23 H 4.111034 5.169744 5.086405 4.725214 3.379767 24 H 5.233640 6.486228 6.473931 5.819971 4.375824 25 H 5.489870 5.835880 4.874848 3.638390 3.161971 26 H 4.744539 4.718745 3.530885 2.651982 2.611461 27 H 6.530529 6.879424 5.908703 5.156977 4.597726 28 H 5.307238 5.680444 4.902850 4.546444 3.855162 29 H 6.521921 7.360010 6.783545 5.836346 4.768722 30 H 6.414750 7.260566 6.796465 6.222297 5.106336 6 7 8 9 10 6 C 0.000000 7 H 3.680442 0.000000 8 H 2.731092 2.417068 0.000000 9 H 3.310551 2.611249 1.773058 0.000000 10 H 2.142934 4.016043 3.106674 2.447211 0.000000 11 H 2.182822 4.354509 2.450954 2.570245 1.777404 12 H 2.507332 2.515351 2.942289 3.982075 4.113610 13 H 3.301376 2.563887 3.998104 4.352478 4.310712 14 H 1.070995 4.317743 3.096451 4.075747 3.065604 15 H 3.296378 1.771085 3.056524 2.391630 2.960324 16 C 4.104420 6.604508 6.564839 6.286112 4.098619 17 C 3.009162 5.790540 5.639970 5.739266 3.738458 18 C 2.505307 4.539860 4.802818 4.898146 3.351864 19 C 3.887239 4.891737 5.793720 5.722920 4.478511 20 C 4.930244 5.977572 6.862775 6.460577 4.974355 21 C 5.169712 7.027048 7.469470 7.111399 5.184753 22 H 3.331833 6.406355 6.049177 6.393081 4.418791 23 H 3.898786 6.156549 6.084912 5.548205 3.347398 24 H 4.723702 7.546133 7.257061 7.000046 4.662024 25 H 4.450365 5.564438 6.464078 6.618851 5.386419 26 H 4.041304 4.141917 5.451037 5.357439 4.595314 27 H 5.907582 6.620754 7.748992 7.368486 6.037384 28 H 5.029918 5.721881 6.668049 5.995564 4.634495 29 H 5.725176 7.694019 8.150033 7.970114 6.050245 30 H 6.000126 7.750821 8.198924 7.642586 5.679106 11 12 13 14 15 11 H 0.000000 12 H 4.194222 0.000000 13 H 5.053042 1.783126 0.000000 14 H 2.567156 2.679743 3.862115 0.000000 15 H 3.991176 3.110551 2.479036 4.244422 0.000000 16 C 5.339770 5.588693 5.056440 4.634453 5.273654 17 C 4.653316 4.356956 4.127750 3.362681 4.778945 18 C 4.393244 3.259990 2.762462 3.099190 3.574294 19 C 5.729188 3.910723 2.714732 4.513898 3.842361 20 C 6.475581 5.349805 4.076519 5.648748 4.612916 21 C 6.591479 6.121306 5.178973 5.757186 5.639002 22 H 5.001821 4.638637 4.693093 3.346033 5.601176 23 H 4.791311 5.548556 4.984770 4.619445 4.675072 24 H 5.735315 6.443541 6.076107 5.116294 6.236957 25 H 6.463743 4.193010 3.126682 4.863380 4.759856 26 H 5.825186 3.514171 1.961422 4.735161 3.215038 27 H 7.532225 6.009785 4.575658 6.584221 5.345196 28 H 6.286319 5.560100 4.226006 5.893201 4.169853 29 H 7.319120 6.502662 5.609679 6.158451 6.447326 30 H 7.188292 7.079991 6.069386 6.650725 6.228592 16 17 18 19 20 16 C 0.000000 17 C 1.499405 0.000000 18 C 2.385465 1.394799 0.000000 19 C 2.883124 2.465626 1.527880 0.000000 20 C 2.532791 2.956298 2.570435 1.533278 0.000000 21 C 1.538598 2.519538 2.919943 2.548125 1.548472 22 H 2.243114 1.062286 2.191010 3.237395 3.828522 23 H 1.120075 2.112973 2.568543 3.126860 2.701450 24 H 1.099877 2.166216 3.341344 3.942091 3.519405 25 H 3.349703 2.762072 2.122946 1.113459 2.137114 26 H 3.872224 3.395160 2.170108 1.106797 2.223429 27 H 3.475613 3.889732 3.489977 2.163385 1.106862 28 H 2.919173 3.516899 3.006212 2.184960 1.103757 29 H 2.193199 2.848834 3.396265 2.936530 2.191870 30 H 2.168845 3.462659 3.895255 3.486996 2.179530 21 22 23 24 25 21 C 0.000000 22 H 3.225025 0.000000 23 H 2.127629 3.020150 0.000000 24 H 2.224293 2.501170 1.777338 0.000000 25 H 2.864407 3.217987 3.887615 4.279072 0.000000 26 H 3.531088 4.160916 3.906284 4.957731 1.769995 27 H 2.174785 4.640872 3.747516 4.360366 2.364449 28 H 2.190640 4.510804 2.643415 3.891138 3.057239 29 H 1.102719 3.238358 3.069958 2.600119 2.820245 30 H 1.106143 4.167130 2.441548 2.533910 3.880602 26 27 28 29 30 26 H 0.000000 27 H 2.617926 0.000000 28 H 2.508274 1.767795 0.000000 29 H 3.969776 2.420478 3.084563 0.000000 30 H 4.353032 2.586648 2.420650 1.770539 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 2.264862 -1.415354 -0.548162 2 6 0 3.221290 -0.180569 -0.732392 3 6 0 2.550343 1.188773 -0.493614 4 6 0 1.619119 1.227949 0.756665 5 6 0 0.710510 0.050846 0.536720 6 6 0 1.577452 -1.076105 0.699962 7 1 0 3.316227 1.977507 -0.394464 8 1 0 4.082753 -0.288766 -0.049992 9 1 0 3.622238 -0.226438 -1.761067 10 1 0 1.556644 -1.488882 -1.402738 11 1 0 2.848174 -2.349446 -0.536396 12 1 0 2.194317 1.140856 1.695590 13 1 0 1.057082 2.182454 0.800433 14 1 0 1.803001 -1.509818 1.652879 15 1 0 1.952112 1.444882 -1.390578 16 6 0 -2.391358 -1.344555 -0.311349 17 6 0 -1.429290 -1.112400 0.815037 18 6 0 -0.666119 0.033478 0.591437 19 6 0 -1.472493 1.307892 0.346387 20 6 0 -2.596998 1.152182 -0.684237 21 6 0 -3.373229 -0.172537 -0.483360 22 1 0 -1.540206 -1.610081 1.746950 23 1 0 -1.784945 -1.360783 -1.252926 24 1 0 -2.879429 -2.327615 -0.239876 25 1 0 -1.961347 1.551096 1.316781 26 1 0 -0.787948 2.151656 0.135533 27 1 0 -3.301929 1.998987 -0.578701 28 1 0 -2.198658 1.209376 -1.712018 29 1 0 -4.053514 -0.092236 0.380790 30 1 0 -4.009099 -0.360346 -1.368769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8735934 0.5721664 0.5068063 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 408.6069130793 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999711 0.022465 0.007988 0.003044 Ang= 2.75 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) = 0.147956770287 A.U. after 20 cycles NFock= 19 Conv=0.96D-08 -V/T= 1.0034 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 0.003585600 -0.004128614 -0.003113616 2 6 0.000146619 -0.000823289 -0.001502289 3 6 0.000979421 0.002191601 0.000713016 4 6 -0.000429911 0.002548417 -0.010306153 5 6 -0.001799124 0.020076611 0.049814864 6 6 -0.025607732 -0.024847533 -0.007444070 7 1 0.000930575 -0.000992136 -0.000203883 8 1 -0.000036353 -0.000870136 0.000610353 9 1 0.000426956 0.000999034 -0.000045275 10 1 0.001285886 0.001233460 -0.000742770 11 1 -0.000206821 -0.000394429 0.000759947 12 1 0.001450992 0.000921774 -0.000443630 13 1 0.002285882 -0.000952227 0.000450717 14 1 0.014786475 0.011121729 0.002528238 15 1 -0.000845831 0.000820380 0.000805795 16 6 -0.004358274 0.003480859 -0.000242510 17 6 0.000476020 -0.000024118 -0.012676282 18 6 -0.000892023 0.010014802 -0.017854113 19 6 0.000640604 -0.003689059 -0.000543132 20 6 -0.001478368 -0.002004885 0.001717426 21 6 0.000334155 0.001248238 -0.003223616 22 1 0.011978204 -0.011978971 -0.000140702 23 1 -0.000599346 -0.006011034 0.001894679 24 1 -0.003446673 0.002345117 0.001346901 25 1 0.002721914 0.001292234 0.001408528 26 1 -0.003822872 -0.001153032 -0.004569400 27 1 0.000170310 0.000188416 -0.001490104 28 1 0.001258925 -0.001225130 0.000718060 29 1 0.001374172 -0.000276018 0.001073418 30 1 -0.001309381 0.000887939 0.000699604 ------------------------------------------------------------------- Cartesian Forces: Max 0.049814864 RMS 0.008028215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016716862 RMS 0.003498892 Search for a saddle point. Step number 14 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00138 0.00177 0.00312 0.00342 0.00525 Eigenvalues --- 0.00649 0.01212 0.01376 0.01519 0.01946 Eigenvalues --- 0.02517 0.02815 0.02992 0.03085 0.03097 Eigenvalues --- 0.03143 0.03181 0.03336 0.03385 0.03434 Eigenvalues --- 0.03553 0.03616 0.04453 0.04477 0.04614 Eigenvalues --- 0.04681 0.05234 0.05926 0.06042 0.06381 Eigenvalues --- 0.06596 0.06612 0.06737 0.06787 0.07145 Eigenvalues --- 0.07152 0.07236 0.07248 0.07580 0.08005 Eigenvalues --- 0.08668 0.08990 0.09508 0.09530 0.09706 Eigenvalues --- 0.10706 0.11746 0.12877 0.13319 0.14031 Eigenvalues --- 0.15970 0.16353 0.22637 0.24379 0.24457 Eigenvalues --- 0.24663 0.25140 0.25346 0.25387 0.25399 Eigenvalues --- 0.25430 0.25448 0.25457 0.25559 0.25665 Eigenvalues --- 0.26265 0.26482 0.26959 0.27063 0.27517 Eigenvalues --- 0.27721 0.30644 0.31002 0.34393 0.34483 Eigenvalues --- 0.35646 0.35820 0.38356 0.38981 0.42856 Eigenvalues --- 0.43516 0.47306 0.54416 0.60263 Eigenvectors required to have negative eigenvalues: D65 D66 D49 D51 D43 1 0.37560 0.30520 -0.25579 -0.25349 0.25069 D37 D53 D63 D35 D42 1 -0.24159 -0.23996 0.21985 -0.21087 0.20518 RFO step: Lambda0=2.597311054D-02 Lambda=-1.97905696D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.823 Iteration 1 RMS(Cart)= 0.15658330 RMS(Int)= 0.01611088 Iteration 2 RMS(Cart)= 0.02943133 RMS(Int)= 0.00211994 Iteration 3 RMS(Cart)= 0.00064128 RMS(Int)= 0.00209138 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00209138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97198 0.00163 0.00000 -0.00475 -0.00416 2.96781 R2 2.76794 0.00538 0.00000 0.00342 0.00427 2.77221 R3 2.10200 -0.00049 0.00000 -0.00012 -0.00012 2.10188 R4 2.08120 0.00035 0.00000 0.00023 0.00023 2.08144 R5 2.91673 0.00225 0.00000 0.00129 0.00206 2.91878 R6 2.08684 0.00035 0.00000 -0.00041 -0.00041 2.08642 R7 2.08816 0.00000 0.00000 0.00303 0.00303 2.09119 R8 2.94695 0.00062 0.00000 -0.01585 -0.01667 2.93028 R9 2.08600 -0.00008 0.00000 0.00200 0.00200 2.08800 R10 2.09412 -0.00018 0.00000 0.00001 0.00001 2.09413 R11 2.84058 0.00405 0.00000 -0.01302 -0.01338 2.82719 R12 2.08729 0.00041 0.00000 0.00056 0.00056 2.08785 R13 2.09485 -0.00204 0.00000 0.00231 0.00231 2.09716 R14 2.70452 0.00580 0.00000 0.04888 0.04783 2.75235 R15 2.60371 -0.00342 0.00000 -0.07427 -0.07427 2.52944 R16 2.02389 0.00257 0.00000 0.01431 0.01431 2.03819 R17 2.83346 0.00224 0.00000 0.00212 0.00198 2.83544 R18 2.90753 -0.00073 0.00000 0.00441 0.00527 2.91279 R19 2.11663 -0.00093 0.00000 -0.00576 -0.00576 2.11087 R20 2.07847 -0.00025 0.00000 -0.00034 -0.00034 2.07813 R21 2.63579 0.00249 0.00000 0.04495 0.04696 2.68275 R22 2.00743 0.00204 0.00000 -0.00479 -0.00479 2.00264 R23 2.88728 -0.00193 0.00000 -0.02334 -0.02371 2.86357 R24 2.89748 0.00144 0.00000 0.00460 0.00425 2.90172 R25 2.10413 0.00034 0.00000 0.00061 0.00061 2.10474 R26 2.09154 -0.00179 0.00000 -0.00291 -0.00291 2.08863 R27 2.92619 -0.00019 0.00000 0.00021 -0.00164 2.92454 R28 2.09167 0.00012 0.00000 0.00240 0.00240 2.09407 R29 2.08580 -0.00004 0.00000 -0.00173 -0.00173 2.08407 R30 2.08384 -0.00014 0.00000 -0.00055 -0.00055 2.08328 R31 2.09031 -0.00010 0.00000 -0.00212 -0.00212 2.08819 A1 1.77560 -0.00056 0.00000 0.02185 0.02243 1.79804 A2 1.92741 -0.00066 0.00000 -0.02339 -0.02466 1.90275 A3 1.92311 0.00019 0.00000 0.00530 0.00619 1.92929 A4 1.95106 0.00048 0.00000 -0.00675 -0.00652 1.94454 A5 2.02184 0.00020 0.00000 -0.00438 -0.00501 2.01683 A6 1.86436 0.00026 0.00000 0.00595 0.00604 1.87040 A7 1.99773 0.00184 0.00000 0.00806 0.00647 2.00420 A8 1.90191 -0.00078 0.00000 0.00563 0.00592 1.90783 A9 1.87247 -0.00030 0.00000 -0.01098 -0.01045 1.86202 A10 1.90756 -0.00051 0.00000 0.00768 0.00826 1.91582 A11 1.91620 -0.00060 0.00000 -0.01021 -0.00999 1.90620 A12 1.86308 0.00027 0.00000 -0.00099 -0.00117 1.86191 A13 1.98876 0.00127 0.00000 0.01503 0.01214 2.00090 A14 1.92432 -0.00080 0.00000 -0.01017 -0.00933 1.91499 A15 1.89072 0.00003 0.00000 -0.00228 -0.00142 1.88930 A16 1.90112 -0.00012 0.00000 -0.00169 -0.00068 1.90044 A17 1.89734 -0.00077 0.00000 -0.00259 -0.00182 1.89552 A18 1.85680 0.00032 0.00000 0.00090 0.00044 1.85724 A19 1.79668 0.00038 0.00000 0.06183 0.05933 1.85601 A20 1.94827 -0.00128 0.00000 -0.00290 -0.00384 1.94443 A21 1.93482 -0.00045 0.00000 -0.01074 -0.00817 1.92665 A22 1.95780 -0.00017 0.00000 -0.00564 -0.00553 1.95227 A23 1.95366 0.00167 0.00000 -0.04113 -0.04050 1.91316 A24 1.87377 -0.00015 0.00000 -0.00108 -0.00182 1.87194 A25 1.80676 0.00163 0.00000 0.07021 0.06572 1.87247 A26 2.22433 0.01488 0.00000 0.07866 0.07799 2.30233 A27 2.20282 -0.01406 0.00000 -0.17244 -0.16877 2.03404 A28 1.94924 0.00101 0.00000 0.02869 0.02351 1.97275 A29 2.17189 -0.00232 0.00000 -0.02332 -0.02446 2.14743 A30 2.15069 0.00031 0.00000 -0.02474 -0.02673 2.12396 A31 1.95574 0.00066 0.00000 -0.00172 -0.00336 1.95238 A32 1.86123 -0.00013 0.00000 0.02049 0.02108 1.88231 A33 1.95443 0.00028 0.00000 -0.00525 -0.00465 1.94978 A34 1.83647 0.00017 0.00000 -0.00616 -0.00430 1.83216 A35 1.98769 -0.00034 0.00000 0.00603 0.00520 1.99289 A36 1.85660 -0.00073 0.00000 -0.01286 -0.01312 1.84347 A37 1.93675 0.00325 0.00000 -0.03358 -0.03500 1.90175 A38 2.11705 -0.00112 0.00000 0.01484 0.00115 2.11820 A39 2.19279 -0.00211 0.00000 -0.03828 -0.04616 2.14663 A40 2.16929 -0.01672 0.00000 -0.09787 -0.10071 2.06859 A41 2.10648 0.01593 0.00000 0.06699 0.06061 2.16709 A42 2.00665 0.00075 0.00000 0.02551 0.02548 2.03213 A43 1.99343 0.00099 0.00000 -0.00850 -0.01002 1.98341 A44 1.84847 -0.00060 0.00000 0.00589 0.00543 1.85391 A45 1.91772 0.00184 0.00000 -0.00847 -0.00690 1.91082 A46 1.86084 -0.00071 0.00000 0.00184 0.00458 1.86543 A47 1.98555 -0.00205 0.00000 0.00803 0.00615 1.99170 A48 1.84529 0.00047 0.00000 0.00254 0.00225 1.84754 A49 1.94693 0.00096 0.00000 0.01746 0.01852 1.96545 A50 1.90212 -0.00113 0.00000 -0.01468 -0.01474 1.88739 A51 1.93474 0.00036 0.00000 0.00412 0.00354 1.93828 A52 1.89956 -0.00057 0.00000 -0.00606 -0.00541 1.89415 A53 1.92414 0.00004 0.00000 -0.00277 -0.00409 1.92005 A54 1.85353 0.00025 0.00000 0.00063 0.00078 1.85431 A55 1.92439 -0.00076 0.00000 -0.01068 -0.01054 1.91385 A56 1.94073 0.00064 0.00000 0.00438 0.00409 1.94481 A57 1.90393 -0.00019 0.00000 0.00066 0.00086 1.90478 A58 1.92689 -0.00038 0.00000 -0.00159 -0.00149 1.92540 A59 1.90666 0.00086 0.00000 0.00624 0.00606 1.91271 A60 1.85980 -0.00012 0.00000 0.00159 0.00160 1.86141 D1 -0.79276 0.00063 0.00000 -0.02889 -0.02898 -0.82174 D2 1.34878 0.00065 0.00000 -0.00896 -0.00890 1.33988 D3 -2.92346 0.00041 0.00000 -0.01306 -0.01281 -2.93627 D4 1.28089 0.00059 0.00000 -0.03524 -0.03564 1.24525 D5 -2.86076 0.00061 0.00000 -0.01531 -0.01556 -2.87631 D6 -0.84982 0.00037 0.00000 -0.01941 -0.01946 -0.86928 D7 -2.94677 0.00062 0.00000 -0.03897 -0.03951 -2.98628 D8 -0.80523 0.00064 0.00000 -0.01904 -0.01943 -0.82467 D9 1.20571 0.00040 0.00000 -0.02314 -0.02334 1.18237 D10 1.18975 -0.00279 0.00000 -0.04185 -0.04396 1.14579 D11 -1.79444 0.00396 0.00000 0.09297 0.09132 -1.70312 D12 -0.86696 -0.00192 0.00000 -0.02385 -0.02479 -0.89175 D13 2.43204 0.00483 0.00000 0.11097 0.11049 2.54253 D14 -3.00803 -0.00283 0.00000 -0.02289 -0.02368 -3.03171 D15 0.29098 0.00392 0.00000 0.11193 0.11159 0.40257 D16 0.75574 0.00037 0.00000 -0.00827 -0.00826 0.74747 D17 2.89957 0.00052 0.00000 -0.00737 -0.00757 2.89201 D18 -1.35827 0.00049 0.00000 -0.01318 -0.01291 -1.37119 D19 -1.38274 0.00048 0.00000 -0.02715 -0.02716 -1.40990 D20 0.76110 0.00064 0.00000 -0.02625 -0.02647 0.73463 D21 2.78644 0.00060 0.00000 -0.03206 -0.03181 2.75463 D22 2.86241 0.00080 0.00000 -0.02455 -0.02475 2.83766 D23 -1.27693 0.00095 0.00000 -0.02365 -0.02406 -1.30099 D24 0.74841 0.00092 0.00000 -0.02946 -0.02940 0.71900 D25 -0.91162 0.00139 0.00000 0.07841 0.07871 -0.83291 D26 1.19168 0.00077 0.00000 0.10710 0.10677 1.29845 D27 -3.00342 -0.00058 0.00000 0.09658 0.09654 -2.90688 D28 -3.06808 0.00162 0.00000 0.08231 0.08282 -2.98526 D29 -0.96478 0.00100 0.00000 0.11100 0.11087 -0.85390 D30 1.12330 -0.00034 0.00000 0.10049 0.10065 1.22395 D31 1.19870 0.00171 0.00000 0.08356 0.08364 1.28234 D32 -2.98119 0.00110 0.00000 0.11225 0.11170 -2.86949 D33 -0.89311 -0.00025 0.00000 0.10174 0.10147 -0.79163 D34 1.20107 -0.00262 0.00000 -0.12395 -0.12421 1.07686 D35 -2.25986 0.00156 0.00000 -0.23329 -0.23664 -2.49651 D36 -0.89568 -0.00124 0.00000 -0.15505 -0.15383 -1.04951 D37 1.92657 0.00294 0.00000 -0.26440 -0.26627 1.66030 D38 -3.00337 -0.00211 0.00000 -0.12028 -0.12015 -3.12352 D39 -0.18112 0.00206 0.00000 -0.22963 -0.23258 -0.41370 D40 -1.49990 0.00337 0.00000 0.13377 0.13563 -1.36427 D41 1.48652 -0.00357 0.00000 0.00093 0.00256 1.48908 D42 1.95576 -0.00778 0.00000 0.18060 0.17712 2.13287 D43 -1.34101 -0.01471 0.00000 0.04776 0.04405 -1.29696 D44 -2.75715 -0.00786 0.00000 0.01141 0.01278 -2.74437 D45 0.42840 -0.00665 0.00000 0.16635 0.16338 0.59178 D46 -0.00354 0.00167 0.00000 -0.06523 -0.06227 -0.06581 D47 -3.10118 0.00288 0.00000 0.08970 0.08834 -3.01284 D48 -1.05226 0.00497 0.00000 -0.02658 -0.02864 -1.08090 D49 1.81730 0.00473 0.00000 -0.24031 -0.24359 1.57371 D50 0.94842 0.00543 0.00000 -0.02289 -0.02320 0.92522 D51 -2.46520 0.00519 0.00000 -0.23661 -0.23815 -2.70335 D52 2.97254 0.00463 0.00000 -0.02893 -0.02897 2.94357 D53 -0.44108 0.00439 0.00000 -0.24265 -0.24391 -0.68500 D54 0.97673 -0.00086 0.00000 0.03553 0.03642 1.01315 D55 -1.16652 -0.00029 0.00000 0.04200 0.04286 -1.12366 D56 3.07052 -0.00040 0.00000 0.03707 0.03794 3.10846 D57 -1.03906 -0.00113 0.00000 0.01562 0.01556 -1.02350 D58 3.10087 -0.00055 0.00000 0.02209 0.02200 3.12287 D59 1.05473 -0.00066 0.00000 0.01716 0.01709 1.07181 D60 -3.06551 -0.00018 0.00000 0.03191 0.03145 -3.03406 D61 1.07442 0.00040 0.00000 0.03838 0.03789 1.11231 D62 -0.97172 0.00029 0.00000 0.03345 0.03297 -0.93875 D63 -2.13354 -0.00691 0.00000 0.15229 0.14751 -1.98603 D64 0.96636 -0.00768 0.00000 0.00650 0.00959 0.97595 D65 1.29445 -0.00690 0.00000 0.36718 0.35768 1.65212 D66 -1.88884 -0.00767 0.00000 0.22139 0.21976 -1.66908 D67 2.25878 0.00412 0.00000 -0.11855 -0.12575 2.13303 D68 -1.98205 0.00340 0.00000 -0.11713 -0.12214 -2.10420 D69 0.00328 0.00450 0.00000 -0.11510 -0.11998 -0.11670 D70 -0.84275 0.00569 0.00000 0.02578 0.02505 -0.81770 D71 1.19960 0.00497 0.00000 0.02720 0.02866 1.22826 D72 -3.09825 0.00607 0.00000 0.02923 0.03082 -3.06743 D73 0.75030 0.00060 0.00000 -0.03391 -0.03502 0.71528 D74 2.84813 -0.00024 0.00000 -0.04014 -0.04000 2.80813 D75 -1.40113 -0.00040 0.00000 -0.04578 -0.04581 -1.44694 D76 -1.28491 0.00125 0.00000 -0.03761 -0.03905 -1.32396 D77 0.81292 0.00041 0.00000 -0.04384 -0.04403 0.76888 D78 2.84684 0.00025 0.00000 -0.04948 -0.04985 2.79699 D79 2.97133 0.00225 0.00000 -0.04629 -0.04818 2.92315 D80 -1.21403 0.00141 0.00000 -0.05252 -0.05317 -1.26719 D81 0.81989 0.00125 0.00000 -0.05816 -0.05898 0.76092 D82 -0.82354 -0.00223 0.00000 0.00379 0.00463 -0.81891 D83 1.32780 -0.00221 0.00000 0.00091 0.00161 1.32941 D84 -2.91568 -0.00206 0.00000 0.00563 0.00630 -2.90938 D85 -2.92288 -0.00106 0.00000 0.01510 0.01503 -2.90784 D86 -0.77153 -0.00103 0.00000 0.01223 0.01201 -0.75952 D87 1.26817 -0.00089 0.00000 0.01695 0.01670 1.28487 D88 1.33391 -0.00106 0.00000 0.01941 0.01947 1.35338 D89 -2.79794 -0.00103 0.00000 0.01653 0.01645 -2.78149 D90 -0.75823 -0.00089 0.00000 0.02125 0.02114 -0.73709 Item Value Threshold Converged? Maximum Force 0.016717 0.000450 NO RMS Force 0.003499 0.000300 NO Maximum Displacement 0.626245 0.001800 NO RMS Displacement 0.165624 0.001200 NO Predicted change in Energy= 7.574144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137091 -1.507040 -0.336671 2 6 0 3.240023 -0.412329 -0.563862 3 6 0 2.711710 1.037758 -0.625357 4 6 0 1.641141 1.381677 0.442388 5 6 0 0.642262 0.268340 0.410786 6 6 0 1.346513 -0.955201 0.769003 7 1 0 3.554228 1.745970 -0.528149 8 1 0 4.006854 -0.497207 0.225933 9 1 0 3.740048 -0.658669 -1.519830 10 1 0 1.527854 -1.605295 -1.262041 11 1 0 2.599898 -2.488270 -0.146449 12 1 0 2.093474 1.500159 1.443404 13 1 0 1.139487 2.339506 0.192387 14 1 0 1.491836 -1.244923 1.797714 15 1 0 2.275673 1.205904 -1.630161 16 6 0 -2.173036 -1.455517 -0.163262 17 6 0 -1.315762 -0.950773 0.959979 18 6 0 -0.688429 0.256601 0.554873 19 6 0 -1.604922 1.368859 0.086722 20 6 0 -2.680237 0.903908 -0.905931 21 6 0 -3.296491 -0.461969 -0.519040 22 1 0 -1.545342 -1.170830 1.970889 23 1 0 -1.537377 -1.512815 -1.079996 24 1 0 -2.521189 -2.482358 0.020377 25 1 0 -2.138306 1.734853 0.993397 26 1 0 -0.998068 2.220527 -0.271023 27 1 0 -3.487489 1.662911 -0.920637 28 1 0 -2.279424 0.859909 -1.932417 29 1 0 -4.005186 -0.339277 0.316449 30 1 0 -3.876832 -0.861107 -1.370488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570499 0.000000 3 C 2.624790 1.544554 0.000000 4 C 3.032752 2.605268 1.550638 0.000000 5 C 2.438274 2.856853 2.438895 1.496087 0.000000 6 C 1.466988 2.378365 2.789246 2.377916 1.456483 7 H 3.553451 2.181342 1.104921 2.175903 3.397725 8 H 2.198249 1.104088 2.181332 3.028804 3.455533 9 H 2.165426 1.106609 2.176103 3.524020 3.766019 10 H 1.112265 2.200488 2.965233 3.440917 2.663293 11 H 1.101448 2.212132 3.560159 4.030191 3.426624 12 H 3.494826 3.000216 2.208122 1.104842 2.165570 13 H 4.008868 3.543551 2.198895 1.109772 2.141181 14 H 2.245141 3.053917 3.545419 2.959431 2.221556 15 H 3.008718 2.164634 1.108166 2.174623 2.777143 16 C 4.313921 5.527199 5.503698 4.792121 3.350689 17 C 3.730003 4.833962 4.763200 3.801513 2.371014 18 C 3.448020 4.139055 3.682947 2.589469 1.338521 19 C 4.738429 5.202825 4.387482 3.265515 2.523093 20 C 5.416952 6.074452 5.400901 4.551981 3.629971 21 C 5.536175 6.536856 6.193461 5.357572 4.112384 22 H 4.358690 5.468090 5.453517 4.359505 3.048072 23 H 3.748903 4.929606 4.976631 4.560560 3.185243 24 H 4.772662 6.149628 6.339671 5.695073 4.210248 25 H 5.527926 5.996821 5.160326 3.835696 3.197132 26 H 4.871168 4.997910 3.909853 2.859729 2.639428 27 H 6.482708 7.049349 6.237634 5.314111 4.557670 28 H 5.258750 5.827163 5.162504 4.613325 3.791675 29 H 6.286318 7.298859 6.920977 5.904113 4.687950 30 H 6.136226 7.176467 6.897086 6.226125 4.987063 6 7 8 9 10 6 C 0.000000 7 H 3.721954 0.000000 8 H 2.753561 2.409431 0.000000 9 H 3.325011 2.607729 1.773399 0.000000 10 H 2.140245 3.984440 3.096347 2.419991 0.000000 11 H 2.181588 4.357205 2.466278 2.556083 1.781424 12 H 2.653594 2.466018 3.022040 4.019016 4.157307 13 H 3.351185 2.588905 4.033591 4.322459 4.222279 14 H 1.078565 4.313762 3.058576 4.050216 3.081114 15 H 3.360016 1.772231 3.056577 2.373436 2.932164 16 C 3.675140 6.571470 6.265849 6.118807 3.863462 17 C 2.669119 5.762269 5.392103 5.638793 3.667686 18 C 2.378088 4.625073 4.766772 4.975291 3.417564 19 C 3.818080 5.209329 5.915540 5.938062 4.525377 20 C 4.740929 6.302408 6.925419 6.636157 4.912325 21 C 4.843533 7.197738 7.341326 7.110074 5.013337 22 H 3.139084 6.384241 5.858798 6.354744 4.481643 23 H 3.470814 6.070309 5.785793 5.364162 3.072024 24 H 4.225135 7.422286 6.826304 6.700833 4.336887 25 H 4.408027 5.892382 6.582863 6.826441 5.448332 26 H 4.082152 4.584181 5.716842 5.683223 4.690342 27 H 5.751258 7.053136 7.883268 7.614858 5.995948 28 H 4.872341 6.065358 6.783622 6.221764 4.584975 29 H 5.406001 7.887100 8.014107 7.966340 5.891431 30 H 5.645317 7.920040 8.051924 7.621033 5.456758 11 12 13 14 15 11 H 0.000000 12 H 4.323386 0.000000 13 H 5.055198 1.783154 0.000000 14 H 2.559977 2.832486 3.943267 0.000000 15 H 3.994177 3.092989 2.428508 4.286173 0.000000 16 C 4.883417 5.433277 5.049900 4.161858 5.387575 17 C 4.349766 4.226542 4.176527 2.944644 4.925291 18 C 4.340422 3.174100 2.794847 2.924514 3.802822 19 C 5.710720 3.941569 2.912920 4.398780 4.246559 20 C 6.321670 5.353803 4.225818 5.416028 5.017645 21 C 6.245968 6.062413 5.294552 5.376657 5.921605 22 H 4.837539 4.544602 4.763804 3.043013 5.763383 23 H 4.352018 5.350573 4.860548 4.186778 4.715238 24 H 5.123807 6.259438 6.056443 4.560103 6.271957 25 H 6.448612 4.262106 3.427995 4.764863 5.161982 26 H 5.927364 3.607745 2.190444 4.742218 3.687018 27 H 7.408640 6.063194 4.806819 6.374842 5.824631 28 H 6.181243 5.561324 4.288700 5.706715 4.578207 29 H 6.961291 6.468942 5.801631 5.764685 6.754707 30 H 6.789253 7.009859 6.152232 6.245591 6.495636 16 17 18 19 20 16 C 0.000000 17 C 1.500452 0.000000 18 C 2.377208 1.419651 0.000000 19 C 2.891771 2.495373 1.515336 0.000000 20 C 2.525014 2.963656 2.553478 1.535526 0.000000 21 C 1.541384 2.519864 2.910604 2.565206 1.547602 22 H 2.242687 1.059750 2.185625 3.162856 3.724059 23 H 1.117026 2.127558 2.554278 3.109636 2.678988 24 H 1.099699 2.163714 3.338651 3.959270 3.514276 25 H 3.393748 2.808965 2.116525 1.113782 2.142804 26 H 3.860759 3.416641 2.152902 1.105256 2.228517 27 H 3.467852 3.883872 3.462596 2.155295 1.108133 28 H 2.915891 3.545867 3.013611 2.188813 1.102842 29 H 2.198383 2.832148 3.378282 2.954957 2.189797 30 H 2.171091 3.463841 3.888727 3.501111 2.182414 21 22 23 24 25 21 C 0.000000 22 H 3.125500 0.000000 23 H 2.124483 3.070002 0.000000 24 H 2.230254 2.544972 1.765990 0.000000 25 H 2.907729 3.122513 3.899669 4.344910 0.000000 26 H 3.541192 4.102070 3.857866 4.951963 1.770531 27 H 2.170916 4.490317 3.730089 4.359186 2.342861 28 H 2.186189 4.460782 2.628131 3.878480 3.057095 29 H 1.102426 3.078877 3.068767 2.623490 2.871501 30 H 1.105021 4.086144 2.445845 2.529966 3.917836 26 27 28 29 30 26 H 0.000000 27 H 2.632518 0.000000 28 H 2.500677 1.768597 0.000000 29 H 3.992553 2.409803 3.077938 0.000000 30 H 4.358047 2.593188 2.414410 1.770462 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 2.117641 -1.465827 -0.464253 2 6 0 3.231337 -0.367135 -0.602185 3 6 0 2.720172 1.088205 -0.522543 4 6 0 1.665651 1.343390 0.585313 5 6 0 0.652932 0.249031 0.462606 6 6 0 1.346034 -1.010287 0.697280 7 1 0 3.572310 1.774869 -0.370213 8 1 0 4.005674 -0.533574 0.167041 9 1 0 3.717809 -0.529178 -1.582833 10 1 0 1.497149 -1.470885 -1.387345 11 1 0 2.570457 -2.465594 -0.371455 12 1 0 2.130336 1.363311 1.587484 13 1 0 1.173051 2.325844 0.431295 14 1 0 1.499057 -1.395921 1.692857 15 1 0 2.275248 1.353824 -1.502094 16 6 0 -2.189375 -1.382488 -0.234928 17 6 0 -1.313736 -0.993877 0.919885 18 6 0 -0.676146 0.238824 0.620995 19 6 0 -1.584027 1.399930 0.269102 20 6 0 -2.675759 1.041241 -0.749378 21 6 0 -3.304412 -0.347699 -0.483459 22 1 0 -1.534908 -1.304310 1.908715 23 1 0 -1.564543 -1.361478 -1.160611 24 1 0 -2.548039 -2.417995 -0.143150 25 1 0 -2.102928 1.686054 1.212174 26 1 0 -0.970747 2.274314 -0.015382 27 1 0 -3.473772 1.807300 -0.683896 28 1 0 -2.286780 1.088311 -1.780272 29 1 0 -4.002360 -0.295239 0.368281 30 1 0 -3.898886 -0.659510 -1.361210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8798146 0.5854567 0.5129200 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 409.6688346943 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998887 0.046943 0.004578 0.000572 Ang= 5.41 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) = 0.141869757846 A.U. after 22 cycles NFock= 21 Conv=0.37D-08 -V/T= 1.0033 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 0.007720130 0.006103066 -0.003187915 2 6 -0.000301249 -0.003258722 -0.002913831 3 6 0.000462425 0.000748763 0.000535148 4 6 -0.000562173 0.004775049 -0.022499388 5 6 0.005245936 0.016421373 0.041742272 6 6 -0.038414528 -0.026367674 0.004996242 7 1 0.000891587 -0.000987526 -0.000654179 8 1 -0.000921369 -0.000385191 0.000768429 9 1 0.001586975 0.001438806 0.000421644 10 1 0.000292068 -0.000898824 0.000588304 11 1 -0.000572845 0.000135839 0.000893905 12 1 -0.000800217 -0.001222774 -0.000401719 13 1 0.003714387 0.000976495 0.000961976 14 1 0.004172951 0.002201723 -0.000897905 15 1 -0.000635491 0.000584167 0.000540774 16 6 0.005536324 -0.007381003 -0.000297429 17 6 0.005517377 -0.024474867 -0.013338072 18 6 0.006646499 0.035805513 -0.023799566 19 6 -0.000581463 0.001958716 0.013222957 20 6 -0.002565864 -0.000657122 0.001513411 21 6 0.003549837 0.002427747 0.000134579 22 1 0.004051304 -0.005462076 0.004127325 23 1 0.001585167 -0.005353402 0.000345087 24 1 -0.004851594 0.001533115 0.001378413 25 1 0.000952602 0.002728917 0.000621466 26 1 -0.004206763 -0.000731507 -0.004908844 27 1 0.000202833 0.000246819 -0.001993182 28 1 0.002028293 -0.000846745 0.000400096 29 1 0.001289216 -0.000527921 0.001137440 30 1 -0.001032354 0.000469247 0.000562563 ------------------------------------------------------------------- Cartesian Forces: Max 0.041742272 RMS 0.009501172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049680372 RMS 0.007663804 Search for a saddle point. Step number 15 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06071 0.00189 0.00315 0.00356 0.00429 Eigenvalues --- 0.00620 0.01312 0.01396 0.01478 0.01881 Eigenvalues --- 0.02488 0.02831 0.02978 0.03089 0.03097 Eigenvalues --- 0.03140 0.03175 0.03378 0.03404 0.03445 Eigenvalues --- 0.03546 0.03668 0.04470 0.04497 0.04633 Eigenvalues --- 0.04696 0.05423 0.05952 0.06063 0.06432 Eigenvalues --- 0.06600 0.06642 0.06740 0.06794 0.07153 Eigenvalues --- 0.07155 0.07237 0.07253 0.07626 0.08094 Eigenvalues --- 0.08931 0.09112 0.09516 0.09530 0.09713 Eigenvalues --- 0.10816 0.11832 0.12821 0.13404 0.14084 Eigenvalues --- 0.15952 0.16333 0.21623 0.24382 0.24458 Eigenvalues --- 0.24664 0.25036 0.25273 0.25386 0.25399 Eigenvalues --- 0.25417 0.25438 0.25453 0.25560 0.25608 Eigenvalues --- 0.26259 0.26388 0.26955 0.27019 0.27514 Eigenvalues --- 0.27627 0.30637 0.30869 0.34418 0.34470 Eigenvalues --- 0.35568 0.35825 0.38326 0.38982 0.42843 Eigenvalues --- 0.43539 0.47003 0.54439 0.60154 Eigenvectors required to have negative eigenvalues: D65 A27 A40 D66 D35 1 0.32427 -0.31504 -0.26894 0.20806 -0.19678 D40 D37 D67 D51 D49 1 0.19313 -0.17773 -0.17305 -0.17008 -0.16986 RFO step: Lambda0=3.276909903D-02 Lambda=-4.91821856D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07589033 RMS(Int)= 0.01228032 Iteration 2 RMS(Cart)= 0.01728649 RMS(Int)= 0.00100707 Iteration 3 RMS(Cart)= 0.00038974 RMS(Int)= 0.00093048 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00093048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96781 0.00097 0.00000 0.01360 0.01309 2.98091 R2 2.77221 0.00540 0.00000 0.01296 0.01317 2.78537 R3 2.10188 -0.00057 0.00000 -0.00751 -0.00751 2.09437 R4 2.08144 -0.00021 0.00000 -0.00210 -0.00210 2.07933 R5 2.91878 0.00412 0.00000 0.00978 0.00920 2.92798 R6 2.08642 -0.00006 0.00000 0.00041 0.00041 2.08683 R7 2.09119 0.00003 0.00000 -0.00346 -0.00346 2.08773 R8 2.93028 0.00015 0.00000 0.01496 0.01487 2.94515 R9 2.08800 -0.00001 0.00000 -0.00219 -0.00219 2.08580 R10 2.09413 -0.00015 0.00000 0.00032 0.00032 2.09445 R11 2.82719 0.00342 0.00000 0.00280 0.00334 2.83053 R12 2.08785 -0.00082 0.00000 -0.00382 -0.00382 2.08403 R13 2.09716 -0.00105 0.00000 -0.00659 -0.00659 2.09057 R14 2.75235 0.00056 0.00000 -0.03291 -0.03239 2.71996 R15 2.52944 -0.02026 0.00000 0.02404 0.02404 2.55348 R16 2.03819 -0.00089 0.00000 0.00332 0.00332 2.04151 R17 2.83544 -0.00524 0.00000 -0.00709 -0.00701 2.82843 R18 2.91279 0.00267 0.00000 -0.00608 -0.00604 2.90676 R19 2.11087 0.00089 0.00000 0.00312 0.00312 2.11399 R20 2.07813 0.00033 0.00000 0.00037 0.00037 2.07849 R21 2.68275 0.02046 0.00000 -0.01052 -0.01101 2.67174 R22 2.00264 0.00419 0.00000 0.02002 0.02002 2.02266 R23 2.86357 -0.00281 0.00000 -0.01224 -0.01241 2.85116 R24 2.90172 0.00244 0.00000 0.00123 0.00122 2.90294 R25 2.10474 0.00095 0.00000 0.00677 0.00677 2.11151 R26 2.08863 -0.00128 0.00000 -0.00327 -0.00327 2.08536 R27 2.92454 0.00419 0.00000 -0.00033 0.00019 2.92473 R28 2.09407 0.00005 0.00000 0.00128 0.00128 2.09535 R29 2.08407 0.00040 0.00000 -0.00093 -0.00093 2.08314 R30 2.08328 -0.00003 0.00000 -0.00057 -0.00057 2.08271 R31 2.08819 -0.00006 0.00000 0.00144 0.00144 2.08962 A1 1.79804 0.00698 0.00000 -0.02079 -0.02105 1.77699 A2 1.90275 -0.00527 0.00000 0.00143 0.00191 1.90466 A3 1.92929 0.00194 0.00000 0.00004 -0.00036 1.92893 A4 1.94454 -0.00010 0.00000 0.01606 0.01610 1.96064 A5 2.01683 -0.00453 0.00000 -0.00500 -0.00506 2.01177 A6 1.87040 0.00086 0.00000 0.00768 0.00762 1.87802 A7 2.00420 -0.00095 0.00000 0.00091 0.00079 2.00499 A8 1.90783 0.00017 0.00000 -0.00988 -0.01003 1.89780 A9 1.86202 0.00105 0.00000 0.01015 0.01037 1.87240 A10 1.91582 0.00168 0.00000 -0.00099 -0.00098 1.91484 A11 1.90620 -0.00175 0.00000 -0.00170 -0.00170 1.90451 A12 1.86191 -0.00021 0.00000 0.00193 0.00195 1.86385 A13 2.00090 0.00104 0.00000 0.01625 0.01621 2.01711 A14 1.91499 -0.00023 0.00000 0.00035 0.00010 1.91509 A15 1.88930 -0.00070 0.00000 -0.00808 -0.00779 1.88150 A16 1.90044 -0.00022 0.00000 -0.00214 -0.00201 1.89843 A17 1.89552 -0.00010 0.00000 -0.01129 -0.01143 1.88409 A18 1.85724 0.00017 0.00000 0.00400 0.00398 1.86122 A19 1.85601 -0.00161 0.00000 -0.04006 -0.03934 1.81666 A20 1.94443 -0.00111 0.00000 0.00289 0.00284 1.94727 A21 1.92665 0.00103 0.00000 -0.00903 -0.00906 1.91759 A22 1.95227 -0.00256 0.00000 0.00822 0.00787 1.96014 A23 1.91316 0.00503 0.00000 0.03175 0.03095 1.94411 A24 1.87194 -0.00060 0.00000 0.00683 0.00665 1.87859 A25 1.87247 0.01249 0.00000 0.01250 0.01062 1.88309 A26 2.30233 0.03679 0.00000 0.03398 0.02947 2.33180 A27 2.03404 -0.04570 0.00000 0.01096 0.00578 2.03983 A28 1.97275 -0.00621 0.00000 0.00149 0.00169 1.97444 A29 2.14743 0.00182 0.00000 -0.02618 -0.02738 2.12005 A30 2.12396 0.00246 0.00000 0.00479 0.00335 2.12731 A31 1.95238 -0.00643 0.00000 0.00806 0.00664 1.95902 A32 1.88231 0.00129 0.00000 -0.01788 -0.01721 1.86509 A33 1.94978 0.00351 0.00000 0.01119 0.01127 1.96105 A34 1.83216 0.00203 0.00000 0.00349 0.00312 1.83529 A35 1.99289 0.00107 0.00000 0.00104 0.00202 1.99491 A36 1.84347 -0.00118 0.00000 -0.00923 -0.00934 1.83413 A37 1.90175 0.00102 0.00000 0.07899 0.07445 1.97621 A38 2.11820 0.00129 0.00000 -0.00952 -0.01168 2.10652 A39 2.14663 -0.00249 0.00000 -0.00726 -0.00995 2.13668 A40 2.06859 -0.04968 0.00000 -0.06853 -0.06810 2.00048 A41 2.16709 0.04301 0.00000 0.06222 0.06316 2.23025 A42 2.03213 0.00657 0.00000 0.01818 0.01446 2.04659 A43 1.98341 -0.00890 0.00000 0.01904 0.01707 2.00049 A44 1.85391 0.00142 0.00000 -0.01946 -0.01897 1.83493 A45 1.91082 0.00805 0.00000 0.02425 0.02508 1.93590 A46 1.86543 0.00285 0.00000 -0.01147 -0.01112 1.85431 A47 1.99170 -0.00194 0.00000 -0.01316 -0.01296 1.97874 A48 1.84754 -0.00089 0.00000 -0.00305 -0.00331 1.84422 A49 1.96545 0.00456 0.00000 -0.00169 -0.00243 1.96302 A50 1.88739 -0.00286 0.00000 -0.01291 -0.01251 1.87488 A51 1.93828 -0.00026 0.00000 0.00961 0.00965 1.94793 A52 1.89415 0.00076 0.00000 0.00201 0.00235 1.89650 A53 1.92005 -0.00308 0.00000 0.00040 0.00043 1.92048 A54 1.85431 0.00070 0.00000 0.00241 0.00233 1.85664 A55 1.91385 0.00508 0.00000 -0.00341 -0.00521 1.90863 A56 1.94481 -0.00028 0.00000 0.01132 0.01166 1.95648 A57 1.90478 -0.00315 0.00000 -0.00970 -0.00897 1.89582 A58 1.92540 -0.00180 0.00000 -0.00107 -0.00019 1.92521 A59 1.91271 -0.00096 0.00000 0.00297 0.00312 1.91583 A60 1.86141 0.00090 0.00000 -0.00016 -0.00042 1.86098 D1 -0.82174 -0.00267 0.00000 0.01681 0.01684 -0.80490 D2 1.33988 -0.00100 0.00000 0.00835 0.00824 1.34812 D3 -2.93627 -0.00060 0.00000 0.01107 0.01095 -2.92533 D4 1.24525 -0.00154 0.00000 0.02516 0.02530 1.27055 D5 -2.87631 0.00013 0.00000 0.01670 0.01670 -2.85961 D6 -0.86928 0.00052 0.00000 0.01942 0.01940 -0.84988 D7 -2.98628 -0.00254 0.00000 0.03540 0.03554 -2.95074 D8 -0.82467 -0.00087 0.00000 0.02693 0.02694 -0.79773 D9 1.18237 -0.00048 0.00000 0.02965 0.02964 1.21201 D10 1.14579 -0.00932 0.00000 0.00423 0.00522 1.15101 D11 -1.70312 -0.00258 0.00000 0.07555 0.07547 -1.62765 D12 -0.89175 -0.00701 0.00000 0.00678 0.00756 -0.88419 D13 2.54253 -0.00027 0.00000 0.07810 0.07781 2.62034 D14 -3.03171 -0.00459 0.00000 -0.01288 -0.01217 -3.04388 D15 0.40257 0.00215 0.00000 0.05844 0.05808 0.46065 D16 0.74747 0.00137 0.00000 0.00165 0.00126 0.74873 D17 2.89201 0.00164 0.00000 0.01085 0.01057 2.90258 D18 -1.37119 0.00132 0.00000 0.01131 0.01103 -1.36015 D19 -1.40990 0.00050 0.00000 0.01486 0.01472 -1.39517 D20 0.73463 0.00078 0.00000 0.02407 0.02404 0.75868 D21 2.75463 0.00046 0.00000 0.02453 0.02450 2.77913 D22 2.83766 0.00081 0.00000 0.01407 0.01392 2.85158 D23 -1.30099 0.00109 0.00000 0.02328 0.02323 -1.27776 D24 0.71900 0.00077 0.00000 0.02374 0.02369 0.74269 D25 -0.83291 0.00473 0.00000 0.00031 -0.00013 -0.83304 D26 1.29845 -0.00012 0.00000 -0.01382 -0.01381 1.28464 D27 -2.90688 -0.00090 0.00000 -0.00932 -0.00963 -2.91651 D28 -2.98526 0.00447 0.00000 -0.01005 -0.01037 -2.99563 D29 -0.85390 -0.00038 0.00000 -0.02418 -0.02405 -0.87795 D30 1.22395 -0.00116 0.00000 -0.01968 -0.01986 1.20409 D31 1.28234 0.00444 0.00000 -0.00755 -0.00789 1.27445 D32 -2.86949 -0.00040 0.00000 -0.02168 -0.02158 -2.89106 D33 -0.79163 -0.00118 0.00000 -0.01718 -0.01739 -0.80902 D34 1.07686 -0.00246 0.00000 0.02002 0.02022 1.09709 D35 -2.49651 -0.00568 0.00000 0.17972 0.18067 -2.31584 D36 -1.04951 0.00148 0.00000 0.03780 0.03752 -1.01199 D37 1.66030 -0.00174 0.00000 0.19750 0.19797 1.85827 D38 -3.12352 0.00054 0.00000 0.00335 0.00277 -3.12075 D39 -0.41370 -0.00268 0.00000 0.16305 0.16322 -0.25049 D40 -1.36427 0.01116 0.00000 -0.04784 -0.04858 -1.41285 D41 1.48908 0.00442 0.00000 -0.12395 -0.12498 1.36411 D42 2.13287 -0.00699 0.00000 -0.18584 -0.18480 1.94808 D43 -1.29696 -0.01372 0.00000 -0.26194 -0.26120 -1.55815 D44 -2.74437 -0.00936 0.00000 -0.07445 -0.07552 -2.81989 D45 0.59178 -0.00885 0.00000 -0.14989 -0.14965 0.44213 D46 -0.06581 0.00049 0.00000 0.09779 0.09754 0.03173 D47 -3.01284 0.00100 0.00000 0.02234 0.02341 -2.98943 D48 -1.08090 0.00505 0.00000 0.10285 0.10426 -0.97664 D49 1.57371 0.00395 0.00000 0.22292 0.22392 1.79764 D50 0.92522 0.00477 0.00000 0.10083 0.10138 1.02660 D51 -2.70335 0.00367 0.00000 0.22090 0.22104 -2.48231 D52 2.94357 0.00604 0.00000 0.08515 0.08594 3.02951 D53 -0.68500 0.00494 0.00000 0.20522 0.20560 -0.47940 D54 1.01315 -0.00013 0.00000 -0.02142 -0.02108 0.99207 D55 -1.12366 -0.00118 0.00000 -0.02532 -0.02506 -1.14873 D56 3.10846 -0.00015 0.00000 -0.02582 -0.02583 3.08263 D57 -1.02350 0.00038 0.00000 -0.00625 -0.00576 -1.02926 D58 3.12287 -0.00067 0.00000 -0.01014 -0.00975 3.11312 D59 1.07181 0.00036 0.00000 -0.01064 -0.01052 1.06130 D60 -3.03406 0.00000 0.00000 0.00221 0.00256 -3.03150 D61 1.11231 -0.00105 0.00000 -0.00168 -0.00143 1.11089 D62 -0.93875 -0.00002 0.00000 -0.00218 -0.00220 -0.94094 D63 -1.98603 -0.00182 0.00000 -0.22532 -0.22376 -2.20979 D64 0.97595 0.00242 0.00000 -0.14978 -0.15116 0.82479 D65 1.65212 -0.00199 0.00000 -0.34760 -0.34580 1.30633 D66 -1.66908 0.00225 0.00000 -0.27206 -0.27320 -1.94228 D67 2.13303 -0.00210 0.00000 0.17184 0.17360 2.30663 D68 -2.10420 -0.00262 0.00000 0.15584 0.15703 -1.94716 D69 -0.11670 0.00090 0.00000 0.15377 0.15496 0.03827 D70 -0.81770 0.00425 0.00000 0.10681 0.10591 -0.71179 D71 1.22826 0.00373 0.00000 0.09081 0.08935 1.31760 D72 -3.06743 0.00724 0.00000 0.08874 0.08728 -2.98015 D73 0.71528 -0.00300 0.00000 0.01349 0.01293 0.72821 D74 2.80813 -0.00115 0.00000 0.00631 0.00610 2.81423 D75 -1.44694 -0.00215 0.00000 0.00692 0.00680 -1.44014 D76 -1.32396 -0.00158 0.00000 0.03407 0.03397 -1.29000 D77 0.76888 0.00027 0.00000 0.02689 0.02714 0.79602 D78 2.79699 -0.00073 0.00000 0.02751 0.02784 2.82483 D79 2.92315 -0.00124 0.00000 0.05275 0.05217 2.97532 D80 -1.26719 0.00061 0.00000 0.04557 0.04534 -1.22185 D81 0.76092 -0.00039 0.00000 0.04619 0.04604 0.80696 D82 -0.81891 -0.00352 0.00000 -0.04892 -0.04847 -0.86738 D83 1.32941 -0.00165 0.00000 -0.03770 -0.03745 1.29196 D84 -2.90938 -0.00218 0.00000 -0.03675 -0.03621 -2.94559 D85 -2.90784 -0.00330 0.00000 -0.03307 -0.03294 -2.94078 D86 -0.75952 -0.00142 0.00000 -0.02185 -0.02191 -0.78144 D87 1.28487 -0.00196 0.00000 -0.02090 -0.02068 1.26420 D88 1.35338 -0.00287 0.00000 -0.03732 -0.03731 1.31607 D89 -2.78149 -0.00100 0.00000 -0.02610 -0.02628 -2.80777 D90 -0.73709 -0.00154 0.00000 -0.02515 -0.02504 -0.76214 Item Value Threshold Converged? Maximum Force 0.049680 0.000450 NO RMS Force 0.007664 0.000300 NO Maximum Displacement 0.519080 0.001800 NO RMS Displacement 0.086711 0.001200 NO Predicted change in Energy=-1.527903D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.084495 -1.499811 -0.317344 2 6 0 3.212379 -0.424323 -0.561235 3 6 0 2.721070 1.045118 -0.569239 4 6 0 1.695610 1.417648 0.543687 5 6 0 0.682977 0.315253 0.490184 6 6 0 1.351626 -0.915838 0.820382 7 1 0 3.585755 1.727449 -0.498311 8 1 0 3.995452 -0.551069 0.207020 9 1 0 3.680442 -0.654699 -1.535083 10 1 0 1.456109 -1.579730 -1.226768 11 1 0 2.528678 -2.489260 -0.131791 12 1 0 2.179481 1.493993 1.531743 13 1 0 1.236353 2.398634 0.318712 14 1 0 1.590586 -1.179660 1.840378 15 1 0 2.244494 1.237723 -1.551169 16 6 0 -2.208392 -1.468133 -0.191907 17 6 0 -1.239260 -0.953134 0.825831 18 6 0 -0.667928 0.290859 0.472341 19 6 0 -1.605674 1.369886 -0.010066 20 6 0 -2.717583 0.878510 -0.949228 21 6 0 -3.334933 -0.462454 -0.484390 22 1 0 -1.270656 -1.303707 1.836648 23 1 0 -1.646712 -1.566161 -1.154373 24 1 0 -2.558203 -2.484741 0.040262 25 1 0 -2.116769 1.744966 0.910042 26 1 0 -1.043134 2.230736 -0.410386 27 1 0 -3.512381 1.651630 -0.955785 28 1 0 -2.361384 0.790091 -1.988691 29 1 0 -3.984529 -0.301312 0.391243 30 1 0 -3.977968 -0.875162 -1.283719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577428 0.000000 3 C 2.635401 1.549421 0.000000 4 C 3.066622 2.629506 1.558509 0.000000 5 C 2.431216 2.837311 2.410166 1.497853 0.000000 6 C 1.473955 2.369147 2.766183 2.374877 1.439342 7 H 3.563949 2.184832 1.103760 2.180454 3.376024 8 H 2.197004 1.104303 2.185049 3.046057 3.435577 9 H 2.178107 1.104778 2.177757 3.543369 3.745305 10 H 1.108290 2.205081 2.987021 3.489434 2.671445 11 H 1.100336 2.217168 3.566539 4.051445 3.414492 12 H 3.520086 3.021154 2.215611 1.102821 2.171128 13 H 4.040023 3.556413 2.196553 1.106284 2.162430 14 H 2.236562 2.994744 3.468989 2.904900 2.209421 15 H 3.006994 2.163139 1.108336 2.173032 2.730643 16 C 4.294836 5.532694 5.546026 4.910200 3.464928 17 C 3.557114 4.692621 4.650102 3.783342 2.327329 18 C 3.377268 4.078793 3.624790 2.619362 1.351243 19 C 4.684755 5.170746 4.374799 3.347746 2.569130 20 C 5.395891 6.083779 5.454456 4.689961 3.735368 21 C 5.520345 6.547874 6.241405 5.467914 4.206925 22 H 3.991890 5.159532 5.219114 4.228033 2.872400 23 H 3.824517 5.026567 5.122370 4.791413 3.416392 24 H 4.759477 6.156845 6.379821 5.794567 4.306697 25 H 5.448456 5.938880 5.107127 3.843902 3.171583 26 H 4.869056 5.018116 3.949703 3.011990 2.731220 27 H 6.454782 7.048947 6.274805 5.424604 4.634410 28 H 5.272845 5.880414 5.283107 4.823480 3.954545 29 H 6.226681 7.260705 6.906552 5.936501 4.709093 30 H 6.170699 7.240603 7.005360 6.386383 5.127205 6 7 8 9 10 6 C 0.000000 7 H 3.703680 0.000000 8 H 2.738446 2.420121 0.000000 9 H 3.322619 2.599709 1.773385 0.000000 10 H 2.154645 4.000434 3.092274 2.428662 0.000000 11 H 2.183517 4.362612 2.454141 2.580970 1.782309 12 H 2.645499 2.480569 3.038901 4.034251 4.192901 13 H 3.354203 2.576374 4.040526 4.328160 4.273661 14 H 1.080322 4.231010 2.974284 4.004600 3.096050 15 H 3.325552 1.774069 3.058899 2.375598 2.943608 16 C 3.742123 6.624029 6.283935 6.094601 3.809457 17 C 2.591160 5.676235 5.286473 5.465021 3.445403 18 C 2.378202 4.593449 4.746194 4.881819 3.301153 19 C 3.828812 5.226583 5.925354 5.862393 4.422117 20 C 4.786404 6.376212 6.960276 6.605201 4.851770 21 C 4.885879 7.258910 7.363453 7.096224 4.975290 22 H 2.838944 6.182610 5.563637 6.025210 4.110469 23 H 3.648645 6.217474 5.892183 5.417959 3.103695 24 H 4.284484 7.468656 6.835005 6.689653 4.305707 25 H 4.372376 5.873886 6.566983 6.733846 5.327759 26 H 4.141327 4.656999 5.788522 5.648261 4.629509 27 H 5.779725 7.113266 7.910219 7.575714 5.933044 28 H 4.958581 6.202284 6.857786 6.228711 4.557393 29 H 5.388539 7.887735 7.986014 7.911220 5.818321 30 H 5.730050 8.037435 8.118053 7.665706 5.479859 11 12 13 14 15 11 H 0.000000 12 H 4.330773 0.000000 13 H 5.075881 1.783061 0.000000 14 H 2.546472 2.755082 3.904502 0.000000 15 H 3.998225 3.094228 2.420851 4.215914 0.000000 16 C 4.846251 5.567637 5.203738 4.318059 5.384928 17 C 4.180201 4.263160 4.197640 3.014739 4.752529 18 C 4.279291 3.267660 2.844750 3.022390 3.670606 19 C 5.656916 4.089007 3.040319 4.487807 4.149249 20 C 6.287554 5.524062 4.421771 5.529764 5.011345 21 C 6.214033 6.188799 5.452288 5.493602 5.929471 22 H 4.440184 4.452364 4.721923 2.863933 5.503859 23 H 4.396780 5.587442 5.118754 4.426965 4.812556 24 H 5.089792 6.363999 6.190601 4.707027 6.281345 25 H 6.371363 4.348248 3.467042 4.812841 5.033436 26 H 5.925692 3.834045 2.399132 4.861401 3.618834 27 H 7.370233 6.213689 4.973211 6.471090 5.802363 28 H 6.173729 5.788642 4.566753 5.844635 4.648216 29 H 6.890759 6.520650 5.878144 5.826955 6.703904 30 H 6.802110 7.173138 6.361971 6.392300 6.576842 16 17 18 19 20 16 C 0.000000 17 C 1.496740 0.000000 18 C 2.430701 1.413823 0.000000 19 C 2.907006 2.495878 1.508769 0.000000 20 C 2.517845 2.948083 2.562670 1.536169 0.000000 21 C 1.538190 2.519780 2.931847 2.563744 1.547702 22 H 2.240852 1.070344 2.183405 3.266602 3.823189 23 H 1.118676 2.112588 2.655699 3.151427 2.676801 24 H 1.099892 2.168536 3.385821 3.970893 3.509409 25 H 3.398042 2.838460 2.098845 1.117364 2.137431 26 H 3.884223 3.421071 2.164049 1.103526 2.218703 27 H 3.466528 3.889220 3.461525 2.146926 1.108811 28 H 2.889881 3.495645 3.028812 2.195954 1.102351 29 H 2.203678 2.854863 3.370028 2.934774 2.189519 30 H 2.162191 3.457862 3.924248 3.505740 2.185365 21 22 23 24 25 21 C 0.000000 22 H 3.218099 0.000000 23 H 2.125356 3.025972 0.000000 24 H 2.228949 2.505917 1.761181 0.000000 25 H 2.881157 3.296803 3.930181 4.340714 0.000000 26 H 3.537102 4.194427 3.915897 4.973353 1.769801 27 H 2.173259 4.642955 3.724827 4.360290 2.331900 28 H 2.186227 4.495208 2.599762 3.857449 3.061744 29 H 1.102122 3.234053 3.074762 2.631531 2.818676 30 H 1.105781 4.153298 2.434947 2.521786 3.891237 26 27 28 29 30 26 H 0.000000 27 H 2.594225 0.000000 28 H 2.510834 1.770293 0.000000 29 H 3.963039 2.418965 3.080559 0.000000 30 H 4.361487 2.590172 2.425572 1.770549 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 2.044556 -1.488115 -0.462453 2 6 0 3.185592 -0.417906 -0.664866 3 6 0 2.724647 1.056630 -0.546640 4 6 0 1.744729 1.363177 0.625853 5 6 0 0.708393 0.286343 0.525869 6 6 0 1.362183 -0.977891 0.740287 7 1 0 3.605081 1.716015 -0.455341 8 1 0 3.991053 -0.615964 0.064166 9 1 0 3.616102 -0.583083 -1.668815 10 1 0 1.384703 -1.488323 -1.352903 11 1 0 2.474209 -2.496539 -0.366444 12 1 0 2.262724 1.356539 1.599429 13 1 0 1.298526 2.366389 0.490451 14 1 0 1.629516 -1.321660 1.728949 15 1 0 2.219684 1.330829 -1.494393 16 6 0 -2.240205 -1.388460 -0.185844 17 6 0 -1.227301 -0.968731 0.833021 18 6 0 -0.642573 0.287736 0.553238 19 6 0 -1.573457 1.416619 0.185186 20 6 0 -2.725923 1.017131 -0.748648 21 6 0 -3.354921 -0.343530 -0.363494 22 1 0 -1.232209 -1.393426 1.815491 23 1 0 -1.713045 -1.424225 -1.171875 24 1 0 -2.602943 -2.413127 -0.017790 25 1 0 -2.045777 1.730872 1.147819 26 1 0 -1.006963 2.294749 -0.169414 27 1 0 -3.504412 1.802786 -0.670139 28 1 0 -2.406455 1.000424 -1.803559 29 1 0 -3.971523 -0.236748 0.543739 30 1 0 -4.032595 -0.683521 -1.168426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8852745 0.5831016 0.5097603 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 409.2954643846 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.009441 -0.007927 0.003213 Ang= 1.46 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) = 0.124065289455 A.U. after 20 cycles NFock= 19 Conv=0.47D-08 -V/T= 1.0029 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 0.004089816 0.006766981 -0.002229894 2 6 -0.002545395 -0.001816045 -0.000151331 3 6 0.000748375 -0.000563327 -0.000112807 4 6 -0.001778060 0.000424768 -0.016084601 5 6 0.007308973 0.025988986 0.036809305 6 6 -0.029429997 -0.029364507 0.001853387 7 1 0.000804005 -0.001082853 -0.000330853 8 1 -0.000789473 0.000123536 0.000374366 9 1 0.000857230 0.000838311 0.000279489 10 1 -0.000134740 -0.000815578 0.000227052 11 1 -0.000597861 0.000080455 0.000548864 12 1 0.000127380 -0.000705651 -0.000056062 13 1 0.001868364 0.000188594 0.001529680 14 1 0.007831030 0.005238592 -0.001601595 15 1 -0.000103009 0.000818889 0.000349365 16 6 0.004043054 -0.003176723 -0.001996850 17 6 0.004490940 -0.012025316 -0.004028547 18 6 -0.003519811 0.015314348 -0.021722100 19 6 0.000070095 0.000368088 0.008357237 20 6 -0.003289848 0.000236889 0.002477726 21 6 0.003762143 0.002061307 -0.001801618 22 1 0.007391113 -0.006522089 -0.001236540 23 1 0.001371806 -0.004874305 0.000379603 24 1 -0.004519041 0.001940574 0.002506292 25 1 0.001833696 0.003002862 0.000224033 26 1 -0.002014991 -0.001731150 -0.004280766 27 1 -0.000464889 -0.000395345 -0.002776439 28 1 0.002411999 -0.000654828 0.000611698 29 1 0.001730742 -0.000957152 0.001363046 30 1 -0.001553646 0.001291687 0.000518863 ------------------------------------------------------------------- Cartesian Forces: Max 0.036809305 RMS 0.007829021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035420338 RMS 0.005285725 Search for a saddle point. Step number 16 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04202 0.00189 0.00300 0.00323 0.00409 Eigenvalues --- 0.00627 0.01309 0.01407 0.01557 0.01845 Eigenvalues --- 0.02482 0.02821 0.02985 0.03089 0.03095 Eigenvalues --- 0.03130 0.03176 0.03333 0.03387 0.03445 Eigenvalues --- 0.03534 0.03595 0.04459 0.04481 0.04629 Eigenvalues --- 0.04680 0.05388 0.05929 0.06060 0.06355 Eigenvalues --- 0.06601 0.06618 0.06736 0.06783 0.07149 Eigenvalues --- 0.07150 0.07234 0.07250 0.07649 0.08067 Eigenvalues --- 0.08956 0.09088 0.09507 0.09528 0.09832 Eigenvalues --- 0.10639 0.12287 0.12841 0.13394 0.14121 Eigenvalues --- 0.15941 0.16367 0.21550 0.24376 0.24458 Eigenvalues --- 0.24666 0.25049 0.25276 0.25386 0.25399 Eigenvalues --- 0.25418 0.25439 0.25453 0.25560 0.25608 Eigenvalues --- 0.26262 0.26410 0.26956 0.27024 0.27518 Eigenvalues --- 0.27620 0.30644 0.30882 0.34419 0.34483 Eigenvalues --- 0.35570 0.35830 0.38289 0.38991 0.42863 Eigenvalues --- 0.43568 0.47409 0.54484 0.60252 Eigenvectors required to have negative eigenvalues: D65 A27 A40 D40 D42 1 0.30571 -0.28508 -0.26951 0.21336 0.19311 A25 A41 D35 D47 D68 1 0.18592 0.18038 -0.16797 0.16673 -0.16345 RFO step: Lambda0=1.837927226D-02 Lambda=-4.09246423D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09481763 RMS(Int)= 0.01284234 Iteration 2 RMS(Cart)= 0.02216182 RMS(Int)= 0.00146371 Iteration 3 RMS(Cart)= 0.00047092 RMS(Int)= 0.00143672 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00143672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98091 -0.00082 0.00000 0.00619 0.00612 2.98703 R2 2.78537 0.00024 0.00000 -0.00029 -0.00089 2.78448 R3 2.09437 -0.00005 0.00000 -0.00361 -0.00361 2.09075 R4 2.07933 -0.00022 0.00000 -0.00039 -0.00039 2.07894 R5 2.92798 0.00094 0.00000 0.00499 0.00445 2.93243 R6 2.08683 -0.00031 0.00000 -0.00025 -0.00025 2.08658 R7 2.08773 -0.00006 0.00000 -0.00164 -0.00164 2.08608 R8 2.94515 -0.00012 0.00000 0.01552 0.01600 2.96116 R9 2.08580 -0.00006 0.00000 -0.00212 -0.00212 2.08368 R10 2.09445 -0.00012 0.00000 0.00015 0.00015 2.09460 R11 2.83053 -0.00142 0.00000 -0.02524 -0.02543 2.80510 R12 2.08403 -0.00004 0.00000 0.00213 0.00213 2.08616 R13 2.09057 -0.00092 0.00000 -0.00676 -0.00676 2.08381 R14 2.71996 0.00535 0.00000 -0.00104 -0.00012 2.71985 R15 2.55348 -0.01135 0.00000 0.02628 0.02628 2.57976 R16 2.04151 -0.00106 0.00000 -0.00463 -0.00463 2.03688 R17 2.82843 -0.00289 0.00000 0.00323 0.00332 2.83175 R18 2.90676 0.00225 0.00000 0.00085 0.00061 2.90737 R19 2.11399 0.00079 0.00000 0.00302 0.00302 2.11701 R20 2.07849 0.00017 0.00000 0.00134 0.00134 2.07984 R21 2.67174 0.00994 0.00000 -0.03030 -0.02999 2.64174 R22 2.02266 0.00075 0.00000 0.00127 0.00127 2.02393 R23 2.85116 -0.00341 0.00000 -0.02044 -0.02018 2.83098 R24 2.90294 0.00111 0.00000 0.00071 0.00063 2.90356 R25 2.11151 0.00035 0.00000 0.00139 0.00139 2.11291 R26 2.08536 -0.00082 0.00000 -0.00120 -0.00120 2.08417 R27 2.92473 0.00174 0.00000 0.00135 0.00107 2.92580 R28 2.09535 0.00007 0.00000 -0.00151 -0.00151 2.09384 R29 2.08314 0.00026 0.00000 0.00163 0.00163 2.08477 R30 2.08271 -0.00008 0.00000 -0.00025 -0.00025 2.08246 R31 2.08962 0.00005 0.00000 0.00115 0.00115 2.09077 A1 1.77699 0.00327 0.00000 -0.02618 -0.02849 1.74850 A2 1.90466 -0.00249 0.00000 0.01345 0.01515 1.91981 A3 1.92893 0.00140 0.00000 -0.00119 -0.00164 1.92729 A4 1.96064 0.00063 0.00000 0.02058 0.02123 1.98186 A5 2.01177 -0.00301 0.00000 -0.00506 -0.00457 2.00719 A6 1.87802 0.00027 0.00000 -0.00134 -0.00170 1.87632 A7 2.00499 0.00067 0.00000 0.01287 0.01254 2.01753 A8 1.89780 -0.00016 0.00000 -0.00805 -0.00810 1.88970 A9 1.87240 0.00028 0.00000 0.00366 0.00393 1.87633 A10 1.91484 0.00082 0.00000 -0.00540 -0.00531 1.90953 A11 1.90451 -0.00177 0.00000 -0.00467 -0.00460 1.89991 A12 1.86385 0.00013 0.00000 0.00109 0.00103 1.86489 A13 2.01711 0.00116 0.00000 0.00657 0.00748 2.02459 A14 1.91509 -0.00024 0.00000 0.00201 0.00196 1.91705 A15 1.88150 -0.00082 0.00000 -0.00489 -0.00541 1.87610 A16 1.89843 -0.00003 0.00000 0.00141 0.00125 1.89968 A17 1.88409 -0.00028 0.00000 -0.00690 -0.00733 1.87675 A18 1.86122 0.00013 0.00000 0.00124 0.00138 1.86260 A19 1.81666 -0.00210 0.00000 -0.04875 -0.04990 1.76676 A20 1.94727 0.00004 0.00000 0.00510 0.00662 1.95389 A21 1.91759 0.00090 0.00000 0.00725 0.00686 1.92446 A22 1.96014 -0.00172 0.00000 0.00736 0.00698 1.96712 A23 1.94411 0.00369 0.00000 0.04096 0.04162 1.98573 A24 1.87859 -0.00070 0.00000 -0.01120 -0.01167 1.86691 A25 1.88309 0.00889 0.00000 0.01102 0.00800 1.89109 A26 2.33180 0.02819 0.00000 0.09611 0.09288 2.42468 A27 2.03983 -0.03542 0.00000 -0.07166 -0.07686 1.96297 A28 1.97444 -0.00468 0.00000 -0.02812 -0.02718 1.94726 A29 2.12005 0.00103 0.00000 -0.00207 -0.00452 2.11553 A30 2.12731 0.00124 0.00000 0.00589 0.00476 2.13207 A31 1.95902 -0.00281 0.00000 0.00969 0.00878 1.96780 A32 1.86509 0.00075 0.00000 -0.01042 -0.01047 1.85463 A33 1.96105 0.00159 0.00000 -0.00072 -0.00011 1.96095 A34 1.83529 0.00084 0.00000 0.00477 0.00545 1.84074 A35 1.99491 0.00022 0.00000 -0.00710 -0.00720 1.98771 A36 1.83413 -0.00039 0.00000 0.00322 0.00309 1.83722 A37 1.97621 -0.00185 0.00000 0.01625 0.01302 1.98922 A38 2.10652 0.00177 0.00000 -0.00332 -0.00625 2.10027 A39 2.13668 0.00005 0.00000 0.03278 0.03066 2.16734 A40 2.00048 -0.03248 0.00000 -0.05724 -0.05984 1.94064 A41 2.23025 0.02519 0.00000 0.01584 0.01323 2.24348 A42 2.04659 0.00728 0.00000 0.05369 0.05247 2.09906 A43 2.00049 -0.00584 0.00000 -0.00691 -0.00751 1.99297 A44 1.83493 0.00076 0.00000 -0.00447 -0.00388 1.83105 A45 1.93590 0.00491 0.00000 0.01117 0.01100 1.94691 A46 1.85431 0.00243 0.00000 0.00575 0.00565 1.85996 A47 1.97874 -0.00117 0.00000 -0.00379 -0.00335 1.97539 A48 1.84422 -0.00065 0.00000 -0.00179 -0.00185 1.84237 A49 1.96302 0.00198 0.00000 -0.01131 -0.01251 1.95051 A50 1.87488 -0.00103 0.00000 0.01005 0.01068 1.88556 A51 1.94793 -0.00020 0.00000 -0.00098 -0.00097 1.94697 A52 1.89650 0.00096 0.00000 0.00999 0.00994 1.90644 A53 1.92048 -0.00191 0.00000 -0.00365 -0.00291 1.91757 A54 1.85664 0.00017 0.00000 -0.00286 -0.00303 1.85361 A55 1.90863 0.00304 0.00000 0.00666 0.00692 1.91555 A56 1.95648 -0.00050 0.00000 -0.00411 -0.00445 1.95203 A57 1.89582 -0.00154 0.00000 -0.00033 -0.00014 1.89568 A58 1.92521 -0.00057 0.00000 0.00316 0.00283 1.92804 A59 1.91583 -0.00112 0.00000 -0.00653 -0.00634 1.90948 A60 1.86098 0.00054 0.00000 0.00072 0.00076 1.86174 D1 -0.80490 -0.00273 0.00000 0.00815 0.00818 -0.79672 D2 1.34812 -0.00131 0.00000 0.00395 0.00374 1.35187 D3 -2.92533 -0.00110 0.00000 0.00308 0.00290 -2.92242 D4 1.27055 -0.00142 0.00000 0.02405 0.02411 1.29466 D5 -2.85961 0.00000 0.00000 0.01985 0.01967 -2.83994 D6 -0.84988 0.00022 0.00000 0.01898 0.01884 -0.83104 D7 -2.95074 -0.00179 0.00000 0.02991 0.03035 -2.92039 D8 -0.79773 -0.00037 0.00000 0.02571 0.02592 -0.77181 D9 1.21201 -0.00015 0.00000 0.02484 0.02508 1.23709 D10 1.15101 -0.00632 0.00000 0.00936 0.01091 1.16192 D11 -1.62765 0.00033 0.00000 0.07731 0.07856 -1.54910 D12 -0.88419 -0.00553 0.00000 -0.00062 0.00034 -0.88384 D13 2.62034 0.00112 0.00000 0.06734 0.06799 2.68833 D14 -3.04388 -0.00399 0.00000 -0.01201 -0.01163 -3.05551 D15 0.46065 0.00266 0.00000 0.05595 0.05602 0.51667 D16 0.74873 0.00073 0.00000 -0.00867 -0.00930 0.73943 D17 2.90258 0.00136 0.00000 -0.00027 -0.00037 2.90221 D18 -1.36015 0.00093 0.00000 -0.00044 -0.00069 -1.36084 D19 -1.39517 -0.00018 0.00000 -0.00315 -0.00348 -1.39865 D20 0.75868 0.00045 0.00000 0.00525 0.00545 0.76412 D21 2.77913 0.00003 0.00000 0.00508 0.00513 2.78425 D22 2.85158 0.00022 0.00000 0.00129 0.00088 2.85246 D23 -1.27776 0.00085 0.00000 0.00969 0.00981 -1.26794 D24 0.74269 0.00043 0.00000 0.00952 0.00949 0.75219 D25 -0.83304 0.00381 0.00000 0.00033 0.00074 -0.83230 D26 1.28464 0.00048 0.00000 -0.01812 -0.01755 1.26709 D27 -2.91651 0.00022 0.00000 -0.02411 -0.02340 -2.93991 D28 -2.99563 0.00331 0.00000 -0.00828 -0.00843 -3.00406 D29 -0.87795 -0.00003 0.00000 -0.02672 -0.02672 -0.90467 D30 1.20409 -0.00028 0.00000 -0.03271 -0.03257 1.17151 D31 1.27445 0.00331 0.00000 -0.00681 -0.00683 1.26762 D32 -2.89106 -0.00002 0.00000 -0.02525 -0.02511 -2.91618 D33 -0.80902 -0.00028 0.00000 -0.03124 -0.03097 -0.83999 D34 1.09709 -0.00192 0.00000 0.05069 0.05014 1.14722 D35 -2.31584 -0.00063 0.00000 0.20131 0.20658 -2.10926 D36 -1.01199 0.00027 0.00000 0.07118 0.06923 -0.94276 D37 1.85827 0.00156 0.00000 0.22180 0.22567 2.08395 D38 -3.12075 -0.00025 0.00000 0.05131 0.04859 -3.07216 D39 -0.25049 0.00104 0.00000 0.20193 0.20504 -0.04545 D40 -1.41285 0.00576 0.00000 -0.08340 -0.08732 -1.50017 D41 1.36411 -0.00098 0.00000 -0.15359 -0.15798 1.20613 D42 1.94808 -0.00526 0.00000 -0.23259 -0.22505 1.72303 D43 -1.55815 -0.01200 0.00000 -0.30278 -0.29571 -1.85387 D44 -2.81989 -0.00673 0.00000 -0.07554 -0.07685 -2.89674 D45 0.44213 -0.00656 0.00000 -0.20428 -0.20148 0.24065 D46 0.03173 0.00086 0.00000 0.09791 0.09511 0.12684 D47 -2.98943 0.00103 0.00000 -0.03083 -0.02952 -3.01895 D48 -0.97664 0.00458 0.00000 0.09453 0.09421 -0.88243 D49 1.79764 0.00448 0.00000 0.22792 0.22691 2.02455 D50 1.02660 0.00456 0.00000 0.09917 0.09909 1.12569 D51 -2.48231 0.00447 0.00000 0.23256 0.23179 -2.25052 D52 3.02951 0.00537 0.00000 0.09648 0.09657 3.12608 D53 -0.47940 0.00527 0.00000 0.22988 0.22927 -0.25013 D54 0.99207 0.00046 0.00000 -0.01240 -0.01292 0.97915 D55 -1.14873 -0.00063 0.00000 -0.01835 -0.01840 -1.16713 D56 3.08263 -0.00002 0.00000 -0.01659 -0.01662 3.06601 D57 -1.02926 0.00047 0.00000 -0.00762 -0.00806 -1.03732 D58 3.11312 -0.00061 0.00000 -0.01357 -0.01354 3.09958 D59 1.06130 -0.00001 0.00000 -0.01182 -0.01176 1.04954 D60 -3.03150 0.00032 0.00000 -0.01089 -0.01150 -3.04300 D61 1.11089 -0.00077 0.00000 -0.01684 -0.01699 1.09390 D62 -0.94094 -0.00016 0.00000 -0.01509 -0.01521 -0.95615 D63 -2.20979 -0.00196 0.00000 -0.21522 -0.21348 -2.42327 D64 0.82479 -0.00041 0.00000 -0.10259 -0.10266 0.72213 D65 1.30633 -0.00226 0.00000 -0.34253 -0.34304 0.96329 D66 -1.94228 -0.00071 0.00000 -0.22990 -0.23222 -2.17450 D67 2.30663 -0.00003 0.00000 0.18158 0.18316 2.48978 D68 -1.94716 0.00033 0.00000 0.18207 0.18362 -1.76354 D69 0.03827 0.00226 0.00000 0.18276 0.18446 0.22272 D70 -0.71179 0.00244 0.00000 0.05655 0.05545 -0.65635 D71 1.31760 0.00281 0.00000 0.05704 0.05591 1.37351 D72 -2.98015 0.00474 0.00000 0.05774 0.05675 -2.92341 D73 0.72821 -0.00241 0.00000 -0.00010 0.00070 0.72892 D74 2.81423 -0.00071 0.00000 0.01208 0.01242 2.82665 D75 -1.44014 -0.00123 0.00000 0.01409 0.01462 -1.42552 D76 -1.29000 -0.00174 0.00000 0.00541 0.00590 -1.28410 D77 0.79602 -0.00004 0.00000 0.01758 0.01762 0.81364 D78 2.82483 -0.00056 0.00000 0.01959 0.01982 2.84465 D79 2.97532 -0.00184 0.00000 0.00602 0.00643 2.98175 D80 -1.22185 -0.00014 0.00000 0.01820 0.01815 -1.20370 D81 0.80696 -0.00066 0.00000 0.02021 0.02035 0.82731 D82 -0.86738 -0.00237 0.00000 -0.03199 -0.03148 -0.89886 D83 1.29196 -0.00132 0.00000 -0.03053 -0.03045 1.26151 D84 -2.94559 -0.00167 0.00000 -0.03169 -0.03166 -2.97725 D85 -2.94078 -0.00294 0.00000 -0.04413 -0.04355 -2.98433 D86 -0.78144 -0.00188 0.00000 -0.04266 -0.04252 -0.82396 D87 1.26420 -0.00223 0.00000 -0.04383 -0.04373 1.22047 D88 1.31607 -0.00264 0.00000 -0.04439 -0.04396 1.27211 D89 -2.80777 -0.00158 0.00000 -0.04292 -0.04293 -2.85071 D90 -0.76214 -0.00193 0.00000 -0.04409 -0.04414 -0.80628 Item Value Threshold Converged? Maximum Force 0.035420 0.000450 NO RMS Force 0.005286 0.000300 NO Maximum Displacement 0.605462 0.001800 NO RMS Displacement 0.111148 0.001200 NO Predicted change in Energy=-2.207707D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.912906 -1.473503 -0.290476 2 6 0 3.085811 -0.453384 -0.577112 3 6 0 2.697172 1.047904 -0.521363 4 6 0 1.753144 1.469831 0.656010 5 6 0 0.704928 0.421863 0.575772 6 6 0 1.306115 -0.845889 0.896564 7 1 0 3.607542 1.669131 -0.488037 8 1 0 3.898707 -0.648972 0.144092 9 1 0 3.486329 -0.681238 -1.580247 10 1 0 1.232387 -1.522043 -1.161459 11 1 0 2.314687 -2.484622 -0.127703 12 1 0 2.279603 1.472577 1.626335 13 1 0 1.373100 2.492096 0.493223 14 1 0 1.648873 -1.083170 1.890559 15 1 0 2.178306 1.293169 -1.469627 16 6 0 -2.142598 -1.484115 -0.217650 17 6 0 -1.112408 -0.946194 0.728313 18 6 0 -0.644851 0.328191 0.394248 19 6 0 -1.597339 1.380071 -0.085947 20 6 0 -2.716411 0.848499 -0.994760 21 6 0 -3.290182 -0.492060 -0.474362 22 1 0 -0.950260 -1.417159 1.676459 23 1 0 -1.627875 -1.607496 -1.204998 24 1 0 -2.480338 -2.493808 0.061236 25 1 0 -2.093476 1.763235 0.839896 26 1 0 -1.063500 2.244569 -0.514937 27 1 0 -3.525002 1.605560 -1.021859 28 1 0 -2.370993 0.729592 -2.035732 29 1 0 -3.898440 -0.325951 0.429416 30 1 0 -3.965937 -0.923384 -1.236865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580667 0.000000 3 C 2.650636 1.551777 0.000000 4 C 3.095896 2.644871 1.566977 0.000000 5 C 2.408735 2.786360 2.358955 1.484396 0.000000 6 C 1.473485 2.343736 2.744451 2.370709 1.439281 7 H 3.575887 2.187512 1.102637 2.188003 3.333547 8 H 2.193651 1.104169 2.183096 3.058566 3.396066 9 H 2.183312 1.103908 2.175761 3.554134 3.688013 10 H 1.106379 2.217809 3.026541 3.539165 2.659878 11 H 1.100130 2.218678 3.574914 4.070287 3.396153 12 H 3.533839 3.035535 2.228749 1.103946 2.165014 13 H 4.078179 3.571393 2.206409 1.102706 2.176955 14 H 2.231364 2.924179 3.384934 2.837745 2.210163 15 H 3.019157 2.161156 1.108414 2.174926 2.667147 16 C 4.056172 5.341150 5.470533 4.966476 3.517197 17 C 3.235508 4.424030 4.477837 3.748839 2.279816 18 C 3.202666 3.933477 3.539131 2.668753 1.365148 19 C 4.528414 5.053186 4.329289 3.432826 2.580013 20 C 5.226690 5.961134 5.437900 4.805000 3.788687 21 C 5.298035 6.376939 6.182403 5.528282 4.230714 22 H 3.474151 4.722003 4.920439 4.084656 2.707981 23 H 3.659431 4.893368 5.120990 4.936049 3.568110 24 H 4.523862 5.962621 6.299981 5.829800 4.348771 25 H 5.273074 5.809159 5.031405 3.862174 3.114499 26 H 4.767959 4.949707 3.946480 3.147193 2.763917 27 H 6.291771 6.938292 6.267130 5.540081 4.673956 28 H 5.123606 5.770937 5.299145 4.980154 4.046719 29 H 5.967149 7.057557 6.803937 5.934356 4.666010 30 H 5.979889 7.098121 6.985338 6.482156 5.187708 6 7 8 9 10 6 C 0.000000 7 H 3.679540 0.000000 8 H 2.706755 2.420324 0.000000 9 H 3.303791 2.594581 1.773258 0.000000 10 H 2.167505 4.034657 3.094508 2.441842 0.000000 11 H 2.179859 4.365202 2.439797 2.595154 1.779489 12 H 2.618307 2.504521 3.052788 4.046885 4.223293 13 H 3.362933 2.575437 4.045602 4.339938 4.344086 14 H 1.077873 4.131497 2.881047 3.947694 3.111411 15 H 3.306834 1.774143 3.055451 2.370958 2.985825 16 C 3.680004 6.563549 6.109475 5.846888 3.504673 17 C 2.426443 5.531489 5.053804 5.152478 3.066089 18 C 2.331750 4.545261 4.654176 4.688734 3.060656 19 C 3.788175 5.228386 5.863144 5.685561 4.193607 20 C 4.756972 6.397077 6.877441 6.415362 4.608716 21 C 4.809427 7.228384 7.217149 6.868761 4.688987 22 H 2.454753 5.914709 5.143028 5.552570 3.581720 23 H 3.688483 6.217710 5.769049 5.210935 2.861869 24 H 4.213151 7.395543 6.640972 6.448333 4.027858 25 H 4.285786 5.854389 6.496857 6.554904 5.085257 26 H 4.142263 4.706431 5.781903 5.513272 4.458301 27 H 5.747142 7.152775 7.845624 7.395945 5.695097 28 H 4.960003 6.246678 6.779470 6.042030 4.338037 29 H 5.251282 7.820604 7.809050 7.661579 5.503354 30 H 5.687887 8.039867 7.989679 7.464101 5.233225 11 12 13 14 15 11 H 0.000000 12 H 4.328661 0.000000 13 H 5.102927 1.773446 0.000000 14 H 2.545734 2.645652 3.848522 0.000000 15 H 4.011368 3.102810 2.436917 4.149474 0.000000 16 C 4.569080 5.630112 5.354972 4.356667 5.286867 17 C 3.852856 4.261764 4.249101 2.999041 4.546921 18 C 4.116214 3.373439 2.960474 3.080918 3.517873 19 C 5.499231 4.239238 3.224212 4.529019 4.022141 20 C 6.097002 5.676246 4.651839 5.577823 4.937762 21 C 5.958610 6.268591 5.620285 5.507860 5.837976 22 H 3.879994 4.334178 4.698970 2.629235 5.199198 23 H 4.180156 5.724655 5.356908 4.538112 4.792797 24 H 4.798755 6.390523 6.316236 4.731459 6.195782 25 H 6.197777 4.452728 3.559293 4.817789 4.878830 26 H 5.824718 4.044423 2.648523 4.921099 3.510826 27 H 7.185476 6.381540 5.203155 6.517700 5.729381 28 H 5.993942 5.965803 4.849770 5.904336 4.618898 29 H 6.600999 6.544886 5.977842 5.786277 6.569229 30 H 6.566120 7.276353 6.569933 6.429027 6.535978 16 17 18 19 20 16 C 0.000000 17 C 1.498498 0.000000 18 C 2.429427 1.397951 0.000000 19 C 2.918598 2.511909 1.498089 0.000000 20 C 2.524728 2.960191 2.547827 1.536500 0.000000 21 C 1.538513 2.528906 2.902597 2.553715 1.548265 22 H 2.239152 1.071018 2.187141 3.368869 3.922742 23 H 1.120276 2.107301 2.696444 3.190418 2.694629 24 H 1.100603 2.170561 3.382838 3.975964 3.513101 25 H 3.415567 2.883739 2.087215 1.118102 2.142604 26 H 3.893059 3.424767 2.162033 1.102893 2.216158 27 H 3.479063 3.923666 3.454315 2.154684 1.108013 28 H 2.873688 3.468752 3.007572 2.196207 1.103211 29 H 2.200687 2.869846 3.318882 2.910529 2.191986 30 H 2.162818 3.464834 3.905967 3.498682 2.181628 21 22 23 24 25 21 C 0.000000 22 H 3.310147 0.000000 23 H 2.131031 2.966173 0.000000 24 H 2.224794 2.471692 1.765104 0.000000 25 H 2.871539 3.481621 3.969912 4.344927 0.000000 26 H 3.528299 4.268874 3.953873 4.979119 1.768645 27 H 2.180573 4.800733 3.735821 4.366833 2.353775 28 H 2.185227 4.517453 2.589271 3.847017 3.068333 29 H 1.101992 3.381955 3.077197 2.616520 2.791252 30 H 1.106389 4.222035 2.436300 2.521567 3.877753 26 27 28 29 30 26 H 0.000000 27 H 2.593124 0.000000 28 H 2.513466 1.768331 0.000000 29 H 3.941606 2.444665 3.086134 0.000000 30 H 4.356747 2.576084 2.431946 1.771434 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 1.842408 -1.510527 -0.438909 2 6 0 3.033000 -0.517643 -0.747429 3 6 0 2.703409 0.991332 -0.597838 4 6 0 1.846013 1.386487 0.652819 5 6 0 0.757306 0.379621 0.586714 6 6 0 1.329527 -0.921881 0.810733 7 1 0 3.636258 1.579160 -0.590264 8 1 0 3.879053 -0.775677 -0.086519 9 1 0 3.365479 -0.709322 -1.782480 10 1 0 1.110722 -1.493292 -1.268616 11 1 0 2.215819 -2.541377 -0.348364 12 1 0 2.428151 1.323850 1.588708 13 1 0 1.494693 2.427731 0.561474 14 1 0 1.721018 -1.219095 1.770008 15 1 0 2.139199 1.300201 -1.500528 16 6 0 -2.199542 -1.388114 -0.122395 17 6 0 -1.096747 -0.932295 0.784009 18 6 0 -0.603308 0.340487 0.482660 19 6 0 -1.543215 1.446159 0.110726 20 6 0 -2.732274 0.997846 -0.752981 21 6 0 -3.323177 -0.346565 -0.262555 22 1 0 -0.896657 -1.454444 1.697466 23 1 0 -1.748388 -1.480127 -1.143674 24 1 0 -2.557035 -2.398336 0.128558 25 1 0 -1.969939 1.799888 1.081774 26 1 0 -1.004190 2.312210 -0.308535 27 1 0 -3.512860 1.782126 -0.695678 28 1 0 -2.452998 0.918635 -1.817314 29 1 0 -3.870977 -0.204646 0.683045 30 1 0 -4.057742 -0.716923 -1.002383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8688535 0.6046931 0.5262433 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 411.5363083936 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 0.015339 -0.009569 0.006516 Ang= 2.20 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) = 0.106521019786 A.U. after 18 cycles NFock= 17 Conv=0.62D-08 -V/T= 1.0025 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 0.008870338 0.005299664 -0.003094192 2 6 -0.000668998 -0.001935425 -0.001261986 3 6 0.001103657 0.000682875 -0.000574300 4 6 -0.000363402 0.002640247 -0.015418714 5 6 0.010129160 0.010859719 0.037483048 6 6 -0.027218007 -0.017868191 -0.002353698 7 1 0.000763033 -0.001233466 0.000022611 8 1 -0.000298716 0.000215253 0.000276367 9 1 0.000797900 0.000607991 0.000071782 10 1 0.000169911 0.000073111 0.000642523 11 1 -0.000430077 -0.000180903 0.000121740 12 1 0.000570064 -0.000958330 -0.000703563 13 1 0.000252203 -0.000013730 0.000354702 14 1 0.006669986 0.003241733 -0.001661276 15 1 0.000202614 0.001179676 0.000225156 16 6 0.004078228 -0.004324911 -0.003922446 17 6 -0.003807273 -0.010387203 -0.003011557 18 6 -0.001684349 0.016647611 -0.011412075 19 6 -0.002218204 0.000896544 0.004388783 20 6 -0.002463520 -0.001007241 0.002851921 21 6 0.003710648 0.001977371 -0.002606821 22 1 0.003330065 -0.004426808 -0.000360456 23 1 0.000463218 -0.004772163 0.000758033 24 1 -0.004161233 0.002063368 0.002226476 25 1 0.001328118 0.003163855 -0.000026959 26 1 -0.001173543 -0.001686866 -0.004034869 27 1 -0.000436433 -0.000805558 -0.001915960 28 1 0.002279168 -0.000343642 0.000773708 29 1 0.001681097 -0.000517528 0.001263291 30 1 -0.001475650 0.000912948 0.000898733 ------------------------------------------------------------------- Cartesian Forces: Max 0.037483048 RMS 0.006595027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015153315 RMS 0.002878984 Search for a saddle point. Step number 17 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03416 0.00179 0.00315 0.00357 0.00560 Eigenvalues --- 0.00995 0.01320 0.01479 0.01595 0.01817 Eigenvalues --- 0.02552 0.02812 0.03012 0.03091 0.03095 Eigenvalues --- 0.03130 0.03190 0.03320 0.03391 0.03445 Eigenvalues --- 0.03528 0.03610 0.04456 0.04478 0.04637 Eigenvalues --- 0.04670 0.05397 0.05922 0.06056 0.06420 Eigenvalues --- 0.06597 0.06631 0.06732 0.06779 0.07137 Eigenvalues --- 0.07151 0.07232 0.07244 0.07616 0.08007 Eigenvalues --- 0.08939 0.09001 0.09510 0.09524 0.09878 Eigenvalues --- 0.10755 0.12600 0.12906 0.13398 0.14203 Eigenvalues --- 0.15973 0.16399 0.22269 0.24377 0.24456 Eigenvalues --- 0.24663 0.25125 0.25327 0.25387 0.25399 Eigenvalues --- 0.25427 0.25444 0.25455 0.25561 0.25633 Eigenvalues --- 0.26269 0.26469 0.26957 0.27047 0.27521 Eigenvalues --- 0.27662 0.30651 0.30953 0.34409 0.34480 Eigenvalues --- 0.35592 0.35803 0.38266 0.39006 0.42852 Eigenvalues --- 0.43595 0.47808 0.54569 0.60647 Eigenvectors required to have negative eigenvalues: D65 A27 A40 A25 D42 1 0.29146 -0.28962 -0.27333 0.19774 0.18758 A41 D40 D45 D47 D35 1 0.18671 0.18638 0.17806 0.17172 -0.15138 RFO step: Lambda0=8.413551212D-03 Lambda=-2.04477313D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06341068 RMS(Int)= 0.00910532 Iteration 2 RMS(Cart)= 0.01415576 RMS(Int)= 0.00130796 Iteration 3 RMS(Cart)= 0.00020104 RMS(Int)= 0.00130573 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00130573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98703 0.00036 0.00000 -0.00354 -0.00453 2.98250 R2 2.78448 0.00462 0.00000 0.01468 0.01512 2.79960 R3 2.09075 -0.00061 0.00000 -0.00336 -0.00336 2.08739 R4 2.07894 0.00003 0.00000 0.00069 0.00069 2.07963 R5 2.93243 0.00060 0.00000 -0.00484 -0.00584 2.92659 R6 2.08658 -0.00008 0.00000 -0.00050 -0.00050 2.08608 R7 2.08608 0.00010 0.00000 0.00011 0.00011 2.08619 R8 2.96116 0.00084 0.00000 0.00617 0.00597 2.96713 R9 2.08368 -0.00006 0.00000 -0.00051 -0.00051 2.08318 R10 2.09460 -0.00003 0.00000 -0.00094 -0.00094 2.09366 R11 2.80510 0.00158 0.00000 -0.00017 0.00091 2.80601 R12 2.08616 -0.00035 0.00000 0.00543 0.00543 2.09159 R13 2.08381 -0.00015 0.00000 -0.00521 -0.00521 2.07860 R14 2.71985 0.00207 0.00000 -0.00435 -0.00354 2.71631 R15 2.57976 0.00260 0.00000 0.04589 0.04589 2.62565 R16 2.03688 -0.00012 0.00000 -0.00333 -0.00333 2.03355 R17 2.83175 -0.00142 0.00000 -0.00530 -0.00500 2.82675 R18 2.90737 0.00038 0.00000 0.00116 0.00136 2.90873 R19 2.11701 0.00007 0.00000 -0.00701 -0.00701 2.11001 R20 2.07984 -0.00005 0.00000 0.00294 0.00294 2.08278 R21 2.64174 0.01515 0.00000 0.00328 0.00403 2.64578 R22 2.02393 0.00213 0.00000 0.00879 0.00879 2.03272 R23 2.83098 -0.00001 0.00000 0.00568 0.00565 2.83663 R24 2.90356 0.00101 0.00000 0.00378 0.00345 2.90702 R25 2.11291 0.00047 0.00000 -0.00555 -0.00555 2.10735 R26 2.08417 -0.00032 0.00000 0.00241 0.00241 2.08658 R27 2.92580 -0.00018 0.00000 -0.01484 -0.01567 2.91012 R28 2.09384 -0.00019 0.00000 -0.00167 -0.00167 2.09217 R29 2.08477 0.00002 0.00000 0.00329 0.00329 2.08806 R30 2.08246 0.00003 0.00000 0.00392 0.00392 2.08638 R31 2.09077 -0.00007 0.00000 -0.00042 -0.00042 2.09035 A1 1.74850 0.00410 0.00000 0.02057 0.02049 1.76899 A2 1.91981 -0.00201 0.00000 0.00005 0.00059 1.92040 A3 1.92729 0.00001 0.00000 -0.00229 -0.00273 1.92456 A4 1.98186 -0.00040 0.00000 -0.00251 -0.00279 1.97907 A5 2.00719 -0.00223 0.00000 -0.01310 -0.01290 1.99429 A6 1.87632 0.00057 0.00000 -0.00135 -0.00142 1.87490 A7 2.01753 -0.00056 0.00000 -0.00691 -0.00693 2.01060 A8 1.88970 0.00031 0.00000 0.00634 0.00607 1.89577 A9 1.87633 0.00061 0.00000 0.00435 0.00461 1.88094 A10 1.90953 0.00075 0.00000 -0.00122 -0.00136 1.90816 A11 1.89991 -0.00097 0.00000 -0.00079 -0.00061 1.89930 A12 1.86489 -0.00011 0.00000 -0.00135 -0.00138 1.86351 A13 2.02459 0.00100 0.00000 -0.00006 -0.00064 2.02395 A14 1.91705 -0.00021 0.00000 0.00183 0.00146 1.91851 A15 1.87610 -0.00065 0.00000 -0.00075 -0.00003 1.87607 A16 1.89968 0.00001 0.00000 -0.00402 -0.00354 1.89614 A17 1.87675 -0.00032 0.00000 0.00217 0.00205 1.87881 A18 1.86260 0.00010 0.00000 0.00101 0.00092 1.86352 A19 1.76676 0.00130 0.00000 0.00901 0.01053 1.77729 A20 1.95389 -0.00068 0.00000 -0.01223 -0.01285 1.94104 A21 1.92446 -0.00058 0.00000 -0.00221 -0.00328 1.92118 A22 1.96712 -0.00225 0.00000 -0.02298 -0.02279 1.94432 A23 1.98573 0.00172 0.00000 0.04045 0.03925 2.02499 A24 1.86691 0.00046 0.00000 -0.01112 -0.01073 1.85618 A25 1.89109 0.00597 0.00000 0.01430 0.01086 1.90195 A26 2.42468 0.00952 0.00000 0.00304 -0.00631 2.41837 A27 1.96297 -0.01490 0.00000 0.00262 -0.00693 1.95604 A28 1.94726 -0.00228 0.00000 -0.00005 0.00038 1.94764 A29 2.11553 -0.00224 0.00000 -0.02919 -0.02990 2.08563 A30 2.13207 0.00136 0.00000 0.00446 0.00341 2.13548 A31 1.96780 -0.00362 0.00000 -0.02589 -0.02608 1.94172 A32 1.85463 0.00087 0.00000 0.01891 0.01911 1.87374 A33 1.96095 0.00254 0.00000 0.00602 0.00505 1.96599 A34 1.84074 0.00184 0.00000 0.02973 0.03064 1.87137 A35 1.98771 -0.00065 0.00000 -0.02421 -0.02515 1.96256 A36 1.83722 -0.00067 0.00000 0.00335 0.00349 1.84071 A37 1.98922 0.00133 0.00000 0.05374 0.05277 2.04199 A38 2.10027 -0.00111 0.00000 -0.04143 -0.04619 2.05408 A39 2.16734 -0.00017 0.00000 0.01965 0.01553 2.18287 A40 1.94064 -0.01096 0.00000 0.02621 0.02402 1.96466 A41 2.24348 0.01080 0.00000 -0.00595 -0.00781 2.23567 A42 2.09906 0.00016 0.00000 -0.02058 -0.01993 2.07912 A43 1.99297 -0.00331 0.00000 -0.00962 -0.01037 1.98260 A44 1.83105 0.00113 0.00000 0.01694 0.01670 1.84775 A45 1.94691 0.00274 0.00000 0.01519 0.01456 1.96146 A46 1.85996 0.00130 0.00000 0.02980 0.03078 1.89075 A47 1.97539 -0.00117 0.00000 -0.04792 -0.04850 1.92689 A48 1.84237 -0.00033 0.00000 0.00350 0.00368 1.84605 A49 1.95051 0.00259 0.00000 0.00989 0.01008 1.96058 A50 1.88556 -0.00125 0.00000 0.00801 0.00798 1.89354 A51 1.94697 -0.00048 0.00000 -0.01698 -0.01718 1.92979 A52 1.90644 -0.00014 0.00000 0.00512 0.00505 1.91149 A53 1.91757 -0.00130 0.00000 -0.00668 -0.00686 1.91070 A54 1.85361 0.00046 0.00000 0.00088 0.00097 1.85458 A55 1.91555 0.00366 0.00000 0.00802 0.00836 1.92392 A56 1.95203 -0.00055 0.00000 -0.01401 -0.01428 1.93775 A57 1.89568 -0.00185 0.00000 0.00670 0.00665 1.90233 A58 1.92804 -0.00167 0.00000 -0.00521 -0.00525 1.92279 A59 1.90948 -0.00031 0.00000 0.00663 0.00635 1.91584 A60 1.86174 0.00059 0.00000 -0.00180 -0.00170 1.86004 D1 -0.79672 -0.00169 0.00000 -0.00165 -0.00124 -0.79796 D2 1.35187 -0.00087 0.00000 -0.00315 -0.00317 1.34869 D3 -2.92242 -0.00053 0.00000 0.00069 0.00069 -2.92173 D4 1.29466 -0.00084 0.00000 0.00626 0.00669 1.30135 D5 -2.83994 -0.00001 0.00000 0.00476 0.00476 -2.83518 D6 -0.83104 0.00033 0.00000 0.00859 0.00862 -0.82242 D7 -2.92039 -0.00137 0.00000 0.00321 0.00363 -2.91676 D8 -0.77181 -0.00055 0.00000 0.00171 0.00170 -0.77011 D9 1.23709 -0.00021 0.00000 0.00554 0.00556 1.24265 D10 1.16192 -0.00481 0.00000 -0.02070 -0.01908 1.14284 D11 -1.54910 0.00208 0.00000 0.03420 0.03435 -1.51474 D12 -0.88384 -0.00467 0.00000 -0.03168 -0.03060 -0.91445 D13 2.68833 0.00221 0.00000 0.02323 0.02283 2.71116 D14 -3.05551 -0.00324 0.00000 -0.01651 -0.01554 -3.07104 D15 0.51667 0.00365 0.00000 0.03839 0.03789 0.55456 D16 0.73943 0.00037 0.00000 0.00639 0.00589 0.74532 D17 2.90221 0.00097 0.00000 0.00244 0.00183 2.90405 D18 -1.36084 0.00062 0.00000 0.00419 0.00368 -1.35717 D19 -1.39865 -0.00022 0.00000 0.00396 0.00393 -1.39472 D20 0.76412 0.00037 0.00000 0.00002 -0.00012 0.76400 D21 2.78425 0.00002 0.00000 0.00176 0.00172 2.78598 D22 2.85246 0.00004 0.00000 0.00671 0.00668 2.85915 D23 -1.26794 0.00064 0.00000 0.00276 0.00263 -1.26531 D24 0.75219 0.00029 0.00000 0.00451 0.00447 0.75666 D25 -0.83230 0.00312 0.00000 -0.00198 -0.00327 -0.83558 D26 1.26709 0.00092 0.00000 -0.02941 -0.02981 1.23728 D27 -2.93991 0.00067 0.00000 -0.05273 -0.05340 -2.99331 D28 -3.00406 0.00265 0.00000 -0.00108 -0.00184 -3.00590 D29 -0.90467 0.00045 0.00000 -0.02850 -0.02837 -0.93304 D30 1.17151 0.00021 0.00000 -0.05183 -0.05196 1.11956 D31 1.26762 0.00270 0.00000 -0.00136 -0.00219 1.26543 D32 -2.91618 0.00050 0.00000 -0.02878 -0.02872 -2.94490 D33 -0.83999 0.00025 0.00000 -0.05211 -0.05231 -0.89230 D34 1.14722 -0.00324 0.00000 -0.00919 -0.00924 1.13798 D35 -2.10926 0.00329 0.00000 0.24800 0.24788 -1.86138 D36 -0.94276 -0.00215 0.00000 0.01064 0.01023 -0.93253 D37 2.08395 0.00438 0.00000 0.26782 0.26734 2.35129 D38 -3.07216 -0.00234 0.00000 0.01235 0.01277 -3.05939 D39 -0.04545 0.00419 0.00000 0.26954 0.26988 0.22443 D40 -1.50017 0.00840 0.00000 0.03876 0.03848 -1.46169 D41 1.20613 0.00040 0.00000 -0.02636 -0.02625 1.17988 D42 1.72303 0.00237 0.00000 -0.14371 -0.14453 1.57850 D43 -1.85387 -0.00563 0.00000 -0.20882 -0.20925 -2.06311 D44 -2.89674 -0.00399 0.00000 -0.14516 -0.14388 -3.04062 D45 0.24065 -0.00254 0.00000 -0.23456 -0.23433 0.00633 D46 0.12684 0.00368 0.00000 0.11953 0.11930 0.24613 D47 -3.01895 0.00514 0.00000 0.03013 0.02885 -2.99011 D48 -0.88243 0.00237 0.00000 0.03544 0.03549 -0.84693 D49 2.02455 0.00257 0.00000 0.17868 0.17636 2.20091 D50 1.12569 0.00322 0.00000 0.06908 0.06987 1.19556 D51 -2.25052 0.00343 0.00000 0.21233 0.21073 -2.03978 D52 3.12608 0.00423 0.00000 0.08724 0.08819 -3.06892 D53 -0.25013 0.00444 0.00000 0.23049 0.22906 -0.02107 D54 0.97915 -0.00052 0.00000 -0.02450 -0.02444 0.95471 D55 -1.16713 -0.00060 0.00000 -0.01390 -0.01384 -1.18097 D56 3.06601 0.00015 0.00000 -0.00765 -0.00751 3.05850 D57 -1.03732 -0.00083 0.00000 -0.05175 -0.05190 -1.08922 D58 3.09958 -0.00091 0.00000 -0.04115 -0.04130 3.05828 D59 1.04954 -0.00015 0.00000 -0.03491 -0.03496 1.01457 D60 -3.04300 -0.00083 0.00000 -0.06177 -0.06162 -3.10462 D61 1.09390 -0.00091 0.00000 -0.05117 -0.05102 1.04288 D62 -0.95615 -0.00015 0.00000 -0.04493 -0.04468 -1.00083 D63 -2.42327 0.00151 0.00000 -0.11029 -0.11011 -2.53338 D64 0.72213 0.00017 0.00000 -0.02936 -0.02867 0.69346 D65 0.96329 0.00143 0.00000 -0.25071 -0.25363 0.70966 D66 -2.17450 0.00009 0.00000 -0.16979 -0.17219 -2.34668 D67 2.48978 0.00054 0.00000 0.11916 0.11730 2.60708 D68 -1.76354 0.00112 0.00000 0.16102 0.16000 -1.60355 D69 0.22272 0.00263 0.00000 0.18149 0.18090 0.40362 D70 -0.65635 0.00209 0.00000 0.02275 0.02177 -0.63458 D71 1.37351 0.00266 0.00000 0.06462 0.06446 1.43798 D72 -2.92341 0.00418 0.00000 0.08509 0.08536 -2.83804 D73 0.72892 -0.00063 0.00000 0.02162 0.02129 0.75021 D74 2.82665 -0.00003 0.00000 0.03920 0.03921 2.86586 D75 -1.42552 -0.00049 0.00000 0.03559 0.03552 -1.39000 D76 -1.28410 -0.00105 0.00000 -0.01289 -0.01341 -1.29751 D77 0.81364 -0.00046 0.00000 0.00469 0.00451 0.81814 D78 2.84465 -0.00092 0.00000 0.00108 0.00082 2.84547 D79 2.98175 -0.00083 0.00000 -0.00989 -0.00995 2.97180 D80 -1.20370 -0.00023 0.00000 0.00769 0.00797 -1.19573 D81 0.82731 -0.00069 0.00000 0.00408 0.00428 0.83159 D82 -0.89886 -0.00231 0.00000 -0.02860 -0.02816 -0.92702 D83 1.26151 -0.00163 0.00000 -0.04438 -0.04407 1.21744 D84 -2.97725 -0.00208 0.00000 -0.04565 -0.04543 -3.02268 D85 -2.98433 -0.00229 0.00000 -0.04813 -0.04803 -3.03235 D86 -0.82396 -0.00160 0.00000 -0.06391 -0.06393 -0.88789 D87 1.22047 -0.00205 0.00000 -0.06518 -0.06530 1.15517 D88 1.27211 -0.00203 0.00000 -0.04836 -0.04819 1.22393 D89 -2.85071 -0.00135 0.00000 -0.06413 -0.06409 -2.91480 D90 -0.80628 -0.00180 0.00000 -0.06540 -0.06546 -0.87174 Item Value Threshold Converged? Maximum Force 0.015153 0.000450 NO RMS Force 0.002879 0.000300 NO Maximum Displacement 0.247918 0.001800 NO RMS Displacement 0.070072 0.001200 NO Predicted change in Energy=-1.109426D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.895099 -1.444934 -0.268407 2 6 0 3.045491 -0.419461 -0.608910 3 6 0 2.646577 1.074020 -0.515063 4 6 0 1.769907 1.474797 0.724355 5 6 0 0.720057 0.424856 0.706964 6 6 0 1.330352 -0.850612 0.965545 7 1 0 3.550026 1.705577 -0.526628 8 1 0 3.899876 -0.612372 0.062964 9 1 0 3.393001 -0.631493 -1.635078 10 1 0 1.172387 -1.493406 -1.102361 11 1 0 2.311791 -2.454628 -0.134355 12 1 0 2.359946 1.440494 1.660157 13 1 0 1.417561 2.511367 0.618256 14 1 0 1.762104 -1.099671 1.919260 15 1 0 2.070802 1.322910 -1.428307 16 6 0 -2.186443 -1.512373 -0.216774 17 6 0 -1.141138 -0.960694 0.700051 18 6 0 -0.627379 0.304302 0.390092 19 6 0 -1.559369 1.368303 -0.112442 20 6 0 -2.672032 0.829873 -1.028153 21 6 0 -3.289820 -0.475333 -0.493095 22 1 0 -0.908344 -1.521762 1.587786 23 1 0 -1.690295 -1.735003 -1.191965 24 1 0 -2.592248 -2.475514 0.133141 25 1 0 -2.034653 1.810428 0.794320 26 1 0 -1.023276 2.198336 -0.605233 27 1 0 -3.459511 1.603125 -1.115877 28 1 0 -2.286875 0.663198 -2.050306 29 1 0 -3.879377 -0.271924 0.417951 30 1 0 -3.994217 -0.889102 -1.238899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578270 0.000000 3 C 2.640206 1.548685 0.000000 4 C 3.086434 2.644413 1.570136 0.000000 5 C 2.414164 2.802149 2.371971 1.484878 0.000000 6 C 1.481485 2.367805 2.762038 2.378845 1.437408 7 H 3.568078 2.185660 1.102369 2.187931 3.342263 8 H 2.195927 1.103904 2.179172 3.054583 3.406146 9 H 2.184763 1.103966 2.172639 3.554971 3.707515 10 H 1.104600 2.214806 3.018249 3.536120 2.675442 11 H 1.100493 2.214819 3.564881 4.058498 3.396008 12 H 3.501591 3.012984 2.224420 1.106820 2.151589 13 H 4.082467 3.570133 2.204735 1.099947 2.201798 14 H 2.218735 2.915718 3.381294 2.838264 2.209006 15 H 3.006193 2.158074 1.107916 2.178889 2.681491 16 C 4.082426 5.359231 5.489671 5.045950 3.613016 17 C 3.223529 4.419748 4.468036 3.795575 2.320311 18 C 3.139482 3.874508 3.482895 2.688637 1.389433 19 C 4.457800 4.964606 4.235408 3.434479 2.599480 20 C 5.158551 5.867424 5.348875 4.818509 3.831571 21 C 5.279583 6.336615 6.135290 5.557520 4.281307 22 H 3.363131 4.655464 4.878270 4.110706 2.686420 23 H 3.713778 4.949572 5.211263 5.093927 3.752428 24 H 4.621648 6.046660 6.361183 5.914633 4.439908 25 H 5.212459 5.722702 4.916370 3.819976 3.084780 26 H 4.680148 4.838154 3.839275 3.176977 2.811814 27 H 6.219383 6.831026 6.158347 5.545244 4.709549 28 H 5.010818 5.628845 5.183116 4.981457 4.086684 29 H 5.932252 7.002143 6.728310 5.921092 4.660882 30 H 5.994568 7.083426 6.962609 6.532036 5.266616 6 7 8 9 10 6 C 0.000000 7 H 3.699680 0.000000 8 H 2.733837 2.417209 0.000000 9 H 3.326526 2.591373 1.772184 0.000000 10 H 2.171260 4.027173 3.094090 2.440863 0.000000 11 H 2.178502 4.358257 2.440257 2.597115 1.777421 12 H 2.606092 2.503715 3.022692 4.027271 4.201139 13 H 3.380994 2.550973 4.028397 4.342516 4.365643 14 H 1.076110 4.128976 2.872866 3.938571 3.103705 15 H 3.317075 1.774137 3.052002 2.368682 2.974058 16 C 3.768773 6.584701 6.158858 5.823894 3.473667 17 C 2.488145 5.533603 5.093037 5.110736 2.980750 18 C 2.344714 4.500518 4.630696 4.597879 2.949293 19 C 3.799490 5.137238 5.810094 5.553699 4.078212 20 C 4.776812 6.303363 6.816200 6.268060 4.492515 21 C 4.859471 7.179205 7.212469 6.781490 4.617247 22 H 2.418550 5.896060 5.125529 5.448027 3.401049 23 H 3.815927 6.304064 5.838249 5.220535 2.874256 24 H 4.326661 7.459514 6.754546 6.507705 4.082093 25 H 4.293450 5.739733 6.451626 6.428405 4.979742 26 H 4.159686 4.600443 5.708239 5.345280 4.324006 27 H 5.770262 7.035007 7.775517 7.226342 5.571640 28 H 4.946848 6.121892 6.660996 5.840345 4.185216 29 H 5.270295 7.745887 7.794786 7.565164 5.415135 30 H 5.762993 8.009699 8.005506 7.402318 5.203616 11 12 13 14 15 11 H 0.000000 12 H 4.288889 0.000000 13 H 5.101685 1.766471 0.000000 14 H 2.520992 2.622401 3.853689 0.000000 15 H 4.000273 3.104197 2.455111 4.143717 0.000000 16 C 4.596602 5.736893 5.465950 4.508214 5.256498 17 C 3.853673 4.352597 4.313797 3.151920 4.478985 18 C 4.065153 3.439202 3.017446 3.165300 3.409445 19 C 5.440695 4.302133 3.271487 4.609869 3.861567 20 C 6.035339 5.737654 4.718354 5.663210 4.785152 21 C 5.951836 6.342456 5.684621 5.633045 5.731017 22 H 3.768989 4.411566 4.755624 2.723845 5.105318 23 H 4.201558 5.884117 5.564830 4.690675 4.853095 24 H 4.911374 6.495470 6.417390 4.903423 6.213709 25 H 6.159929 4.494333 3.527052 4.914217 4.693879 26 H 5.744082 4.141559 2.748200 5.000826 3.319207 27 H 7.122968 6.449721 5.255279 6.616829 5.546214 28 H 5.877026 5.997056 4.925424 5.937962 4.451005 29 H 6.587853 6.588218 5.987019 5.896220 6.430924 30 H 6.590647 7.362536 6.655791 6.569135 6.458585 16 17 18 19 20 16 C 0.000000 17 C 1.495854 0.000000 18 C 2.469670 1.400085 0.000000 19 C 2.949983 2.501857 1.501081 0.000000 20 C 2.525915 2.921722 2.543275 1.538328 0.000000 21 C 1.539236 2.505196 2.911433 2.557020 1.539971 22 H 2.211348 1.075668 2.201799 3.415711 3.934961 23 H 1.116568 2.116802 2.791318 3.288316 2.751224 24 H 1.102162 2.172968 3.413812 3.987742 3.504362 25 H 3.476544 2.913138 2.100533 1.115162 2.165445 26 H 3.908096 3.420106 2.175953 1.104171 2.184021 27 H 3.483592 3.904563 3.460614 2.161611 1.107130 28 H 2.846934 3.393259 2.972924 2.186723 1.104954 29 H 2.192627 2.837594 3.302772 2.890346 2.182397 30 H 2.168237 3.450320 3.925992 3.506176 2.178867 21 22 23 24 25 21 C 0.000000 22 H 3.331142 0.000000 23 H 2.152596 2.895502 0.000000 24 H 2.208960 2.420985 1.765724 0.000000 25 H 2.908193 3.605780 4.078480 4.372342 0.000000 26 H 3.506893 4.319915 4.032409 4.985152 1.769776 27 H 2.176382 4.856250 3.778758 4.352871 2.392080 28 H 2.174179 4.462075 2.616109 3.835650 3.077605 29 H 1.104064 3.428942 3.086180 2.567805 2.807286 30 H 1.106166 4.232377 2.454752 2.522838 3.906576 26 27 28 29 30 26 H 0.000000 27 H 2.559350 0.000000 28 H 2.457960 1.769660 0.000000 29 H 3.912340 2.458602 3.082663 0.000000 30 H 4.331315 2.551909 2.446024 1.771792 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 1.802047 -1.502486 -0.462391 2 6 0 2.976188 -0.512718 -0.826656 3 6 0 2.661133 0.989179 -0.618161 4 6 0 1.895224 1.353924 0.703078 5 6 0 0.794843 0.356915 0.702237 6 6 0 1.356319 -0.958925 0.841704 7 1 0 3.592404 1.577603 -0.659488 8 1 0 3.864804 -0.785735 -0.231317 9 1 0 3.239496 -0.677692 -1.885992 10 1 0 1.020970 -1.466375 -1.242619 11 1 0 2.175376 -2.536745 -0.417464 12 1 0 2.547089 1.235236 1.589664 13 1 0 1.589328 2.410286 0.682818 14 1 0 1.840858 -1.285475 1.745364 15 1 0 2.035950 1.319784 -1.470994 16 6 0 -2.263921 -1.383226 -0.116146 17 6 0 -1.130114 -0.937654 0.751913 18 6 0 -0.575911 0.318649 0.478423 19 6 0 -1.485746 1.453471 0.107448 20 6 0 -2.685908 1.024170 -0.753812 21 6 0 -3.329964 -0.281119 -0.250898 22 1 0 -0.864250 -1.562026 1.586502 23 1 0 -1.849489 -1.568783 -1.136215 24 1 0 -2.692457 -2.346017 0.206579 25 1 0 -1.873069 1.861079 1.070476 26 1 0 -0.944210 2.286204 -0.374721 27 1 0 -3.437365 1.837086 -0.739068 28 1 0 -2.382512 0.902426 -1.809299 29 1 0 -3.842937 -0.106476 0.711036 30 1 0 -4.105128 -0.615457 -0.965700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8399366 0.6059011 0.5299799 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 411.2411334076 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.006829 -0.003932 0.006254 Ang= -1.15 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) = 0.961889547694E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 1.0022 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 0.003562900 0.003166610 -0.000888366 2 6 -0.001756898 -0.001562000 0.000130841 3 6 -0.001124649 0.000746698 -0.000095563 4 6 -0.000654710 0.000500272 -0.007227701 5 6 0.006027619 -0.006132164 0.023568083 6 6 -0.011907976 -0.001209030 -0.004239976 7 1 0.000708165 -0.000919003 0.000163106 8 1 -0.000425086 -0.000251514 0.000560437 9 1 0.000559775 0.000137890 0.000062985 10 1 0.000051211 0.000137495 -0.000148596 11 1 -0.000332213 -0.000250271 0.000033630 12 1 0.001068319 -0.000102239 -0.000910365 13 1 -0.002504784 -0.000690480 -0.000287765 14 1 0.005137383 0.003298322 -0.000621842 15 1 -0.000084400 0.001463070 0.000251476 16 6 -0.001055176 0.001009752 -0.001521502 17 6 0.002004495 0.003540154 -0.007659496 18 6 -0.007432976 0.000270130 0.000022367 19 6 0.001142652 -0.000008515 -0.001852216 20 6 -0.001146177 0.000323258 0.001480841 21 6 0.001366117 -0.000412182 -0.001575556 22 1 0.005315800 -0.001813237 -0.001018452 23 1 0.000387563 -0.002793189 0.000879679 24 1 -0.002187134 0.001664057 0.001796122 25 1 0.000753765 0.001445704 -0.000461009 26 1 0.001259266 -0.001350510 -0.001028977 27 1 -0.000376923 -0.000505311 -0.001272647 28 1 0.001602289 0.000090785 0.000422192 29 1 0.001149891 -0.000698236 0.000860252 30 1 -0.001108110 0.000903683 0.000578016 ------------------------------------------------------------------- Cartesian Forces: Max 0.023568083 RMS 0.003563056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008380871 RMS 0.001520700 Search for a saddle point. Step number 18 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03744 0.00192 0.00315 0.00361 0.00628 Eigenvalues --- 0.01099 0.01320 0.01473 0.01755 0.01807 Eigenvalues --- 0.02570 0.02808 0.03007 0.03091 0.03096 Eigenvalues --- 0.03137 0.03188 0.03351 0.03396 0.03446 Eigenvalues --- 0.03532 0.03659 0.04466 0.04491 0.04642 Eigenvalues --- 0.04682 0.05417 0.05937 0.06059 0.06436 Eigenvalues --- 0.06602 0.06637 0.06738 0.06784 0.07145 Eigenvalues --- 0.07162 0.07238 0.07252 0.07513 0.07923 Eigenvalues --- 0.08743 0.09019 0.09518 0.09528 0.09913 Eigenvalues --- 0.10862 0.12753 0.12963 0.13382 0.14202 Eigenvalues --- 0.16024 0.16419 0.23081 0.24390 0.24458 Eigenvalues --- 0.24663 0.25176 0.25383 0.25390 0.25399 Eigenvalues --- 0.25435 0.25453 0.25502 0.25561 0.25752 Eigenvalues --- 0.26270 0.26622 0.26964 0.27099 0.27525 Eigenvalues --- 0.27824 0.30661 0.31067 0.34414 0.34483 Eigenvalues --- 0.35639 0.35803 0.38289 0.39022 0.42876 Eigenvalues --- 0.43598 0.48163 0.54551 0.60912 Eigenvectors required to have negative eigenvalues: D65 A27 A40 D42 D45 1 -0.31682 0.27602 0.25163 -0.21478 -0.19852 A41 A25 D40 D39 D69 1 -0.18930 -0.18875 -0.17535 0.15710 0.15392 RFO step: Lambda0=1.072677834D-04 Lambda=-8.33067537D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08994753 RMS(Int)= 0.00278390 Iteration 2 RMS(Cart)= 0.00554574 RMS(Int)= 0.00096153 Iteration 3 RMS(Cart)= 0.00001291 RMS(Int)= 0.00096152 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00096152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98250 -0.00156 0.00000 -0.01215 -0.01275 2.96975 R2 2.79960 0.00052 0.00000 0.00809 0.00874 2.80834 R3 2.08739 0.00007 0.00000 0.00017 0.00017 2.08757 R4 2.07963 0.00011 0.00000 0.00188 0.00188 2.08151 R5 2.92659 0.00004 0.00000 -0.00026 -0.00087 2.92572 R6 2.08608 0.00006 0.00000 0.00085 0.00085 2.08692 R7 2.08619 0.00009 0.00000 0.00113 0.00113 2.08732 R8 2.96713 -0.00131 0.00000 -0.00544 -0.00590 2.96122 R9 2.08318 0.00005 0.00000 0.00163 0.00163 2.08481 R10 2.09366 0.00017 0.00000 -0.00074 -0.00074 2.09291 R11 2.80601 -0.00210 0.00000 -0.00673 -0.00597 2.80005 R12 2.09159 -0.00020 0.00000 -0.00117 -0.00117 2.09042 R13 2.07860 0.00018 0.00000 -0.00013 -0.00013 2.07847 R14 2.71631 -0.00602 0.00000 -0.01663 -0.01626 2.70005 R15 2.62565 0.00059 0.00000 0.00165 0.00165 2.62730 R16 2.03355 0.00075 0.00000 0.00386 0.00386 2.03741 R17 2.82675 0.00013 0.00000 -0.00948 -0.00996 2.81679 R18 2.90873 -0.00022 0.00000 -0.00078 -0.00019 2.90855 R19 2.11001 -0.00004 0.00000 -0.00311 -0.00311 2.10690 R20 2.08278 -0.00008 0.00000 0.00268 0.00268 2.08546 R21 2.64578 -0.00577 0.00000 0.00277 0.00265 2.64842 R22 2.03272 0.00126 0.00000 0.01506 0.01506 2.04778 R23 2.83663 -0.00192 0.00000 -0.01709 -0.01742 2.81921 R24 2.90702 -0.00006 0.00000 0.00219 0.00267 2.90969 R25 2.10735 -0.00012 0.00000 -0.00326 -0.00326 2.10409 R26 2.08658 0.00006 0.00000 0.00251 0.00251 2.08909 R27 2.91012 0.00052 0.00000 -0.00281 -0.00298 2.90715 R28 2.09217 0.00002 0.00000 -0.00047 -0.00047 2.09171 R29 2.08806 0.00015 0.00000 0.00258 0.00258 2.09064 R30 2.08638 -0.00003 0.00000 0.00217 0.00217 2.08855 R31 2.09035 -0.00002 0.00000 -0.00038 -0.00038 2.08997 A1 1.76899 0.00103 0.00000 0.01877 0.01886 1.78785 A2 1.92040 -0.00046 0.00000 -0.00168 -0.00168 1.91872 A3 1.92456 -0.00003 0.00000 0.00233 0.00230 1.92686 A4 1.97907 -0.00010 0.00000 0.00072 0.00064 1.97971 A5 1.99429 -0.00055 0.00000 -0.01519 -0.01530 1.97899 A6 1.87490 0.00011 0.00000 -0.00362 -0.00365 1.87125 A7 2.01060 -0.00054 0.00000 0.00087 0.00037 2.01097 A8 1.89577 0.00020 0.00000 -0.00108 -0.00122 1.89455 A9 1.88094 0.00003 0.00000 0.00442 0.00487 1.88581 A10 1.90816 0.00036 0.00000 0.00120 0.00139 1.90955 A11 1.89930 0.00002 0.00000 -0.00514 -0.00502 1.89428 A12 1.86351 -0.00005 0.00000 -0.00033 -0.00040 1.86310 A13 2.02395 -0.00062 0.00000 0.00489 0.00369 2.02764 A14 1.91851 0.00041 0.00000 -0.00789 -0.00794 1.91057 A15 1.87607 0.00014 0.00000 0.00588 0.00664 1.88271 A16 1.89614 0.00007 0.00000 -0.00168 -0.00100 1.89514 A17 1.87881 0.00014 0.00000 -0.00077 -0.00077 1.87804 A18 1.86352 -0.00012 0.00000 -0.00055 -0.00072 1.86281 A19 1.77729 0.00058 0.00000 0.01244 0.01300 1.79030 A20 1.94104 -0.00030 0.00000 -0.00438 -0.00485 1.93619 A21 1.92118 0.00001 0.00000 -0.00499 -0.00480 1.91637 A22 1.94432 -0.00048 0.00000 -0.00631 -0.00598 1.93834 A23 2.02499 -0.00058 0.00000 -0.00707 -0.00771 2.01728 A24 1.85618 0.00071 0.00000 0.00954 0.00960 1.86578 A25 1.90195 0.00306 0.00000 0.06816 0.06571 1.96766 A26 2.41837 -0.00838 0.00000 -0.03483 -0.03836 2.38001 A27 1.95604 0.00490 0.00000 -0.04998 -0.05445 1.90159 A28 1.94764 0.00014 0.00000 -0.00870 -0.00940 1.93824 A29 2.08563 -0.00104 0.00000 -0.02625 -0.02748 2.05815 A30 2.13548 -0.00074 0.00000 -0.00768 -0.00965 2.12583 A31 1.94172 -0.00039 0.00000 -0.01383 -0.01588 1.92584 A32 1.87374 -0.00008 0.00000 0.00854 0.00890 1.88264 A33 1.96599 0.00041 0.00000 0.00179 0.00239 1.96838 A34 1.87137 0.00051 0.00000 0.01976 0.02098 1.89236 A35 1.96256 -0.00038 0.00000 -0.01521 -0.01534 1.94722 A36 1.84071 -0.00002 0.00000 0.00243 0.00224 1.84295 A37 2.04199 0.00083 0.00000 0.03973 0.03847 2.08047 A38 2.05408 0.00145 0.00000 0.01824 0.01862 2.07270 A39 2.18287 -0.00236 0.00000 -0.05903 -0.05826 2.12461 A40 1.96466 0.00037 0.00000 -0.07758 -0.07753 1.88713 A41 2.23567 -0.00301 0.00000 0.05142 0.05169 2.28736 A42 2.07912 0.00274 0.00000 0.03089 0.02905 2.10817 A43 1.98260 -0.00078 0.00000 -0.01377 -0.01555 1.96705 A44 1.84775 0.00050 0.00000 0.02170 0.02188 1.86963 A45 1.96146 -0.00056 0.00000 -0.00830 -0.00773 1.95373 A46 1.89075 0.00005 0.00000 0.01183 0.01316 1.90390 A47 1.92689 0.00093 0.00000 -0.01067 -0.01125 1.91564 A48 1.84605 -0.00009 0.00000 0.00300 0.00288 1.84893 A49 1.96058 -0.00067 0.00000 0.00673 0.00692 1.96750 A50 1.89354 0.00000 0.00000 0.00358 0.00350 1.89705 A51 1.92979 0.00016 0.00000 -0.01096 -0.01103 1.91876 A52 1.91149 0.00060 0.00000 0.00249 0.00271 1.91420 A53 1.91070 0.00007 0.00000 -0.00112 -0.00149 1.90921 A54 1.85458 -0.00012 0.00000 -0.00100 -0.00096 1.85362 A55 1.92392 -0.00033 0.00000 0.00517 0.00518 1.92909 A56 1.93775 0.00011 0.00000 -0.00981 -0.00983 1.92792 A57 1.90233 -0.00006 0.00000 0.00413 0.00412 1.90645 A58 1.92279 0.00006 0.00000 -0.00125 -0.00147 1.92133 A59 1.91584 0.00034 0.00000 0.00300 0.00318 1.91902 A60 1.86004 -0.00010 0.00000 -0.00130 -0.00129 1.85875 D1 -0.79796 -0.00039 0.00000 -0.02853 -0.02845 -0.82641 D2 1.34869 -0.00014 0.00000 -0.02717 -0.02732 1.32137 D3 -2.92173 -0.00008 0.00000 -0.02580 -0.02587 -2.94760 D4 1.30135 -0.00015 0.00000 -0.01831 -0.01817 1.28318 D5 -2.83518 0.00010 0.00000 -0.01696 -0.01704 -2.85222 D6 -0.82242 0.00017 0.00000 -0.01558 -0.01559 -0.83801 D7 -2.91676 -0.00032 0.00000 -0.02238 -0.02228 -2.93904 D8 -0.77011 -0.00006 0.00000 -0.02102 -0.02115 -0.79126 D9 1.24265 0.00000 0.00000 -0.01965 -0.01970 1.22295 D10 1.14284 -0.00171 0.00000 -0.02967 -0.02891 1.11393 D11 -1.51474 0.00169 0.00000 0.05526 0.05490 -1.45984 D12 -0.91445 -0.00173 0.00000 -0.03920 -0.03861 -0.95306 D13 2.71116 0.00167 0.00000 0.04574 0.04520 2.75636 D14 -3.07104 -0.00136 0.00000 -0.02241 -0.02186 -3.09291 D15 0.55456 0.00204 0.00000 0.06253 0.06195 0.61651 D16 0.74532 0.00066 0.00000 0.00574 0.00522 0.75054 D17 2.90405 0.00063 0.00000 0.00067 0.00012 2.90416 D18 -1.35717 0.00078 0.00000 -0.00086 -0.00125 -1.35842 D19 -1.39472 0.00050 0.00000 0.00559 0.00548 -1.38924 D20 0.76400 0.00047 0.00000 0.00053 0.00037 0.76438 D21 2.78598 0.00062 0.00000 -0.00101 -0.00100 2.78498 D22 2.85915 0.00034 0.00000 0.00820 0.00800 2.86715 D23 -1.26531 0.00032 0.00000 0.00313 0.00290 -1.26242 D24 0.75666 0.00046 0.00000 0.00159 0.00153 0.75819 D25 -0.83558 0.00129 0.00000 0.05291 0.05207 -0.78351 D26 1.23728 0.00092 0.00000 0.05052 0.05014 1.28741 D27 -2.99331 0.00162 0.00000 0.05649 0.05601 -2.93730 D28 -3.00590 0.00113 0.00000 0.06120 0.06077 -2.94513 D29 -0.93304 0.00077 0.00000 0.05881 0.05883 -0.87421 D30 1.11956 0.00147 0.00000 0.06478 0.06471 1.18426 D31 1.26543 0.00117 0.00000 0.06312 0.06251 1.32795 D32 -2.94490 0.00080 0.00000 0.06072 0.06058 -2.88432 D33 -0.89230 0.00150 0.00000 0.06669 0.06645 -0.82585 D34 1.13798 -0.00086 0.00000 -0.05508 -0.05653 1.08145 D35 -1.86138 0.00280 0.00000 0.11858 0.11916 -1.74222 D36 -0.93253 -0.00063 0.00000 -0.05409 -0.05542 -0.98796 D37 2.35129 0.00304 0.00000 0.11957 0.12026 2.47155 D38 -3.05939 -0.00075 0.00000 -0.05640 -0.05763 -3.11702 D39 0.22443 0.00291 0.00000 0.11726 0.11805 0.34249 D40 -1.46169 0.00289 0.00000 0.07076 0.07174 -1.38994 D41 1.17988 -0.00071 0.00000 -0.02296 -0.02156 1.15833 D42 1.57850 -0.00088 0.00000 -0.05459 -0.05695 1.52155 D43 -2.06311 -0.00448 0.00000 -0.14831 -0.15025 -2.21336 D44 -3.04062 -0.00201 0.00000 -0.10374 -0.09998 -3.14060 D45 0.00633 -0.00050 0.00000 -0.04326 -0.04071 -0.03438 D46 0.24613 0.00186 0.00000 0.06716 0.06461 0.31074 D47 -2.99011 0.00337 0.00000 0.12764 0.12388 -2.86622 D48 -0.84693 0.00267 0.00000 0.08538 0.08468 -0.76225 D49 2.20091 0.00166 0.00000 0.07025 0.06879 2.26970 D50 1.19556 0.00302 0.00000 0.10668 0.10644 1.30200 D51 -2.03978 0.00201 0.00000 0.09156 0.09055 -1.94923 D52 -3.06892 0.00317 0.00000 0.11584 0.11601 -2.95290 D53 -0.02107 0.00217 0.00000 0.10072 0.10012 0.07905 D54 0.95471 -0.00040 0.00000 -0.01215 -0.01252 0.94218 D55 -1.18097 -0.00032 0.00000 -0.00745 -0.00753 -1.18850 D56 3.05850 -0.00022 0.00000 -0.00265 -0.00272 3.05578 D57 -1.08922 -0.00039 0.00000 -0.02663 -0.02688 -1.11610 D58 3.05828 -0.00031 0.00000 -0.02193 -0.02188 3.03640 D59 1.01457 -0.00022 0.00000 -0.01713 -0.01708 0.99750 D60 -3.10462 -0.00047 0.00000 -0.03330 -0.03379 -3.13842 D61 1.04288 -0.00039 0.00000 -0.02860 -0.02880 1.01408 D62 -1.00083 -0.00030 0.00000 -0.02381 -0.02399 -1.02482 D63 -2.53338 -0.00203 0.00000 -0.05594 -0.05890 -2.59228 D64 0.69346 -0.00306 0.00000 -0.11236 -0.11310 0.58036 D65 0.70966 -0.00119 0.00000 -0.04476 -0.04733 0.66233 D66 -2.34668 -0.00222 0.00000 -0.10118 -0.10153 -2.44821 D67 2.60708 0.00044 0.00000 0.02983 0.02751 2.63460 D68 -1.60355 0.00039 0.00000 0.05079 0.04909 -1.55446 D69 0.40362 0.00029 0.00000 0.06291 0.06145 0.46507 D70 -0.63458 0.00191 0.00000 0.08883 0.08845 -0.54613 D71 1.43798 0.00186 0.00000 0.10979 0.11002 1.54800 D72 -2.83804 0.00175 0.00000 0.12191 0.12238 -2.71566 D73 0.75021 -0.00043 0.00000 -0.01001 -0.01055 0.73966 D74 2.86586 -0.00010 0.00000 -0.00013 -0.00020 2.86566 D75 -1.39000 -0.00016 0.00000 -0.00535 -0.00546 -1.39546 D76 -1.29751 -0.00061 0.00000 -0.03662 -0.03709 -1.33460 D77 0.81814 -0.00029 0.00000 -0.02674 -0.02674 0.79140 D78 2.84547 -0.00035 0.00000 -0.03195 -0.03200 2.81347 D79 2.97180 -0.00103 0.00000 -0.04114 -0.04181 2.92999 D80 -1.19573 -0.00071 0.00000 -0.03126 -0.03147 -1.22720 D81 0.83159 -0.00076 0.00000 -0.03648 -0.03672 0.79487 D82 -0.92702 -0.00113 0.00000 -0.03943 -0.03910 -0.96612 D83 1.21744 -0.00118 0.00000 -0.04916 -0.04901 1.16843 D84 -3.02268 -0.00106 0.00000 -0.04969 -0.04955 -3.07224 D85 -3.03235 -0.00110 0.00000 -0.05007 -0.05003 -3.08238 D86 -0.88789 -0.00115 0.00000 -0.05980 -0.05994 -0.94783 D87 1.15517 -0.00103 0.00000 -0.06034 -0.06049 1.09468 D88 1.22393 -0.00134 0.00000 -0.04964 -0.04957 1.17436 D89 -2.91480 -0.00139 0.00000 -0.05938 -0.05948 -2.97427 D90 -0.87174 -0.00127 0.00000 -0.05991 -0.06002 -0.93176 Item Value Threshold Converged? Maximum Force 0.008381 0.000450 NO RMS Force 0.001521 0.000300 NO Maximum Displacement 0.350429 0.001800 NO RMS Displacement 0.092701 0.001200 NO Predicted change in Energy=-5.589272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.760222 -1.394584 -0.334581 2 6 0 2.948122 -0.410342 -0.634322 3 6 0 2.618549 1.092734 -0.463626 4 6 0 1.778500 1.476781 0.802215 5 6 0 0.717409 0.442613 0.811196 6 6 0 1.236835 -0.880339 0.957760 7 1 0 3.555103 1.675745 -0.454224 8 1 0 3.797985 -0.676187 0.018865 9 1 0 3.280075 -0.581150 -1.673884 10 1 0 1.021484 -1.354200 -1.154935 11 1 0 2.126352 -2.431807 -0.276368 12 1 0 2.395981 1.420691 1.718323 13 1 0 1.428279 2.515821 0.715777 14 1 0 1.724503 -1.202098 1.863885 15 1 0 2.048727 1.419156 -1.355453 16 6 0 -2.121479 -1.534726 -0.169709 17 6 0 -1.076485 -0.928411 0.703334 18 6 0 -0.614452 0.364060 0.420132 19 6 0 -1.526985 1.390828 -0.161829 20 6 0 -2.609215 0.777988 -1.069576 21 6 0 -3.221883 -0.504726 -0.481406 22 1 0 -0.771727 -1.459435 1.597432 23 1 0 -1.635899 -1.832542 -1.128130 24 1 0 -2.542953 -2.464015 0.250606 25 1 0 -2.018910 1.912666 0.689896 26 1 0 -0.972094 2.170239 -0.715669 27 1 0 -3.404518 1.530673 -1.231290 28 1 0 -2.184646 0.558221 -2.067264 29 1 0 -3.797697 -0.266346 0.431344 30 1 0 -3.939182 -0.944006 -1.199511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571522 0.000000 3 C 2.634412 1.548223 0.000000 4 C 3.088264 2.644407 1.567012 0.000000 5 C 2.403238 2.791618 2.379529 1.481721 0.000000 6 C 1.486111 2.384139 2.796871 2.423554 1.428806 7 H 3.558486 2.180050 1.103233 2.185073 3.342814 8 H 2.189405 1.104353 2.180126 3.054051 3.371861 9 H 2.182971 1.104563 2.168924 3.552587 3.713620 10 H 1.104692 2.207677 3.002667 3.523913 2.680796 11 H 1.101486 2.211279 3.563665 4.069570 3.380858 12 H 3.541805 3.031910 2.217655 1.106203 2.144090 13 H 4.062598 3.563021 2.198388 1.099877 2.193771 14 H 2.207166 2.892258 3.388640 2.882092 2.197150 15 H 3.007082 2.162407 1.107521 2.175287 2.724043 16 C 3.887728 5.213535 5.427503 5.022314 3.596015 17 C 3.056386 4.272608 4.370366 3.734390 2.260398 18 C 3.049835 3.795194 3.429911 2.666525 1.390308 19 C 4.312086 4.847065 4.167180 3.444270 2.623584 20 C 4.934802 5.699611 5.272168 4.821199 3.836171 21 C 5.063080 6.172621 6.054985 5.529727 4.252799 22 H 3.185537 4.463025 4.717573 3.969558 2.540369 23 H 3.514992 4.824909 5.205683 5.131859 3.804652 24 H 4.472521 5.928960 6.308858 5.874445 4.403715 25 H 5.125358 5.641039 4.848600 3.823994 3.108571 26 H 4.507631 4.694050 3.757294 3.217238 2.858396 27 H 6.002979 6.669328 6.087564 5.567919 4.727146 28 H 4.730500 5.416341 5.091959 4.978372 4.089111 29 H 5.722764 6.830991 6.619386 5.854059 4.586185 30 H 5.782243 6.931031 6.906060 6.523726 5.258279 6 7 8 9 10 6 C 0.000000 7 H 3.728488 0.000000 8 H 2.735450 2.411304 0.000000 9 H 3.345130 2.580075 1.772756 0.000000 10 H 2.175867 4.011332 3.089736 2.442980 0.000000 11 H 2.172870 4.352578 2.442073 2.590185 1.775908 12 H 2.686414 2.475596 3.041492 4.036838 4.224320 13 H 3.410148 2.568659 4.036101 4.327916 4.317650 14 H 1.078152 4.123919 2.824891 3.914230 3.103328 15 H 3.361220 1.774040 3.055997 2.370409 2.964277 16 C 3.602455 6.527760 5.984372 5.687586 3.298708 17 C 2.327766 5.438122 4.928750 4.975076 2.834773 18 C 2.294523 4.457600 4.551124 4.521689 2.847725 19 C 3.748384 5.098459 5.714937 5.411361 3.875065 20 C 4.653197 6.259668 6.659696 6.074223 4.211352 21 C 4.700261 7.119180 7.039760 6.610848 4.379659 22 H 2.186059 5.723643 4.897715 5.281098 3.286670 23 H 3.675627 6.301486 5.672729 5.102023 2.700225 24 H 4.158713 7.404099 6.592232 6.415333 3.989040 25 H 4.297965 5.695152 6.402242 6.315522 4.829059 26 H 4.121379 4.561621 5.603154 5.154538 4.072957 27 H 5.669839 7.004370 7.636044 7.024206 5.283731 28 H 4.788190 6.065927 6.455043 5.596079 3.843042 29 H 5.099080 7.656344 7.617906 7.390936 5.188854 30 H 5.607943 7.973885 7.837086 7.243920 4.977796 11 12 13 14 15 11 H 0.000000 12 H 4.346635 0.000000 13 H 5.094181 1.772246 0.000000 14 H 2.500870 2.711291 3.902413 0.000000 15 H 4.000045 3.093330 2.424381 4.164161 0.000000 16 C 4.342833 5.718968 5.458186 4.363224 5.246143 17 C 3.671265 4.313526 4.258724 3.044227 4.417763 18 C 3.976681 3.444485 2.981649 3.163540 3.370230 19 C 5.288906 4.350348 3.281674 4.625900 3.769782 20 C 5.775601 5.765192 4.744355 5.595270 4.710546 21 C 5.688524 6.332965 5.672826 5.518465 5.678434 22 H 3.585456 4.283003 4.628174 2.523565 4.996076 23 H 3.903736 5.911166 5.630048 4.543338 4.919521 24 H 4.699058 6.452767 6.386379 4.733527 6.224304 25 H 6.082048 4.559711 3.499653 5.009306 4.579593 26 H 5.565266 4.222567 2.816070 5.029751 3.177862 27 H 6.870491 6.508310 5.302595 6.584452 5.455798 28 H 5.543671 6.004721 4.962937 5.816710 4.378279 29 H 6.347002 6.547065 5.927240 5.781219 6.341469 30 H 6.313197 7.364770 6.666960 6.444248 6.439247 16 17 18 19 20 16 C 0.000000 17 C 1.490582 0.000000 18 C 2.494880 1.401485 0.000000 19 C 2.985356 2.516014 1.491860 0.000000 20 C 2.529089 2.899012 2.523816 1.539740 0.000000 21 C 1.539137 2.487137 2.892449 2.562799 1.538396 22 H 2.224924 1.083640 2.176213 3.433571 3.936414 23 H 1.114923 2.117702 2.874984 3.366855 2.786690 24 H 1.103578 2.171076 3.427224 4.007756 3.501123 25 H 3.554427 2.993336 2.107951 1.113437 2.175247 26 H 3.917387 3.409707 2.163385 1.105498 2.178022 27 H 3.488526 3.899949 3.445671 2.165279 1.106884 28 H 2.825798 3.333814 2.947940 2.180925 1.106317 29 H 2.186265 2.813770 3.245086 2.873014 2.180798 30 H 2.171057 3.437455 3.922768 3.513819 2.179669 21 22 23 24 25 21 C 0.000000 22 H 3.352060 0.000000 23 H 2.167185 2.883521 0.000000 24 H 2.199001 2.441386 1.767036 0.000000 25 H 2.943277 3.708119 4.180730 4.429779 0.000000 26 H 3.503123 4.308726 4.078361 4.987745 1.771378 27 H 2.176816 4.886103 3.801299 4.346935 2.399330 28 H 2.172709 4.415572 2.626566 3.825549 3.076349 29 H 1.105214 3.455390 3.091650 2.537085 2.824717 30 H 1.105965 4.256916 2.469758 2.522444 3.926561 26 27 28 29 30 26 H 0.000000 27 H 2.567411 0.000000 28 H 2.428106 1.769916 0.000000 29 H 3.903411 2.479559 3.086241 0.000000 30 H 4.328538 2.531977 2.467403 1.771701 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 1.636117 -1.482180 -0.520215 2 6 0 2.862399 -0.563909 -0.870486 3 6 0 2.652005 0.946966 -0.605935 4 6 0 1.941623 1.320716 0.739871 5 6 0 0.815377 0.359080 0.788105 6 6 0 1.251753 -1.000743 0.832194 7 1 0 3.624575 1.466210 -0.646147 8 1 0 3.740052 -0.917469 -0.300999 9 1 0 3.099826 -0.703329 -1.940182 10 1 0 0.840362 -1.352134 -1.275335 11 1 0 1.932946 -2.542755 -0.538768 12 1 0 2.623144 1.178115 1.599452 13 1 0 1.658546 2.383486 0.729114 14 1 0 1.784989 -1.399102 1.680357 15 1 0 2.038497 1.354626 -1.432993 16 6 0 -2.221343 -1.376124 -0.047791 17 6 0 -1.072108 -0.884392 0.764178 18 6 0 -0.545108 0.387724 0.503121 19 6 0 -1.426844 1.500105 0.043996 20 6 0 -2.616266 1.006061 -0.799803 21 6 0 -3.268676 -0.261883 -0.222446 22 1 0 -0.736215 -1.478721 1.605738 23 1 0 -1.833608 -1.656274 -1.054882 24 1 0 -2.672181 -2.295886 0.362902 25 1 0 -1.813676 2.009315 0.955483 26 1 0 -0.864085 2.268516 -0.517227 27 1 0 -3.367694 1.816390 -0.862372 28 1 0 -2.286860 0.809672 -1.837522 29 1 0 -3.753823 -0.032754 0.743799 30 1 0 -4.068374 -0.616428 -0.899158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8163050 0.6303081 0.5519377 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 413.7463175168 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.004811 -0.003175 0.008605 Ang= 1.19 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) = 0.913378712468E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0021 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 0.004098201 0.000730740 -0.002197003 2 6 -0.001161362 -0.000961392 -0.000516554 3 6 -0.000495003 0.000857825 -0.000604597 4 6 0.001400619 -0.001426932 -0.003560283 5 6 -0.001375795 0.009248910 0.006705030 6 6 -0.001461592 -0.005864612 -0.001484951 7 1 0.000413637 -0.000571216 0.000011481 8 1 -0.000269978 0.000119729 0.000464300 9 1 0.000654933 -0.000177187 0.000185004 10 1 0.000052765 0.000038472 -0.000073956 11 1 -0.000077749 -0.000138799 -0.000366781 12 1 0.001083791 0.000513608 -0.000491633 13 1 -0.002383528 -0.000330602 0.000474164 14 1 0.001918632 0.000706529 0.000585660 15 1 -0.000010373 0.000802653 0.000110602 16 6 -0.000089045 -0.000383541 -0.002494013 17 6 0.003645437 -0.004049487 0.001965050 18 6 -0.002737650 0.002131960 0.001328319 19 6 0.000452196 0.001989990 -0.001361110 20 6 -0.001166863 0.000844447 0.000304296 21 6 0.000902208 -0.000037317 -0.001433089 22 1 -0.004332407 -0.003695288 0.000749583 23 1 -0.000286138 -0.001843136 0.000379267 24 1 -0.001042599 0.001240808 0.001393572 25 1 0.000348402 0.000848209 -0.000423761 26 1 0.001180842 -0.000520158 -0.000137061 27 1 -0.000294172 -0.000605186 -0.000818331 28 1 0.000920299 0.000037518 0.000456059 29 1 0.000815137 -0.000375285 0.000528096 30 1 -0.000702846 0.000868740 0.000322641 ------------------------------------------------------------------- Cartesian Forces: Max 0.009248910 RMS 0.001947829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011232198 RMS 0.001861217 Search for a saddle point. Step number 19 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03737 0.00182 0.00306 0.00341 0.00366 Eigenvalues --- 0.00798 0.01303 0.01449 0.01715 0.02037 Eigenvalues --- 0.02586 0.02869 0.03061 0.03092 0.03101 Eigenvalues --- 0.03137 0.03222 0.03346 0.03416 0.03450 Eigenvalues --- 0.03538 0.03654 0.04472 0.04499 0.04659 Eigenvalues --- 0.04685 0.05436 0.05962 0.06077 0.06433 Eigenvalues --- 0.06606 0.06655 0.06742 0.06788 0.07152 Eigenvalues --- 0.07168 0.07242 0.07258 0.07635 0.07949 Eigenvalues --- 0.08854 0.09040 0.09523 0.09530 0.09930 Eigenvalues --- 0.10931 0.12807 0.13127 0.13583 0.14209 Eigenvalues --- 0.16044 0.16427 0.23197 0.24405 0.24459 Eigenvalues --- 0.24661 0.25179 0.25385 0.25390 0.25399 Eigenvalues --- 0.25435 0.25454 0.25510 0.25561 0.25789 Eigenvalues --- 0.26269 0.26642 0.26965 0.27111 0.27527 Eigenvalues --- 0.27853 0.30670 0.31113 0.34427 0.34475 Eigenvalues --- 0.35637 0.35801 0.38295 0.39037 0.42908 Eigenvalues --- 0.43613 0.48432 0.54600 0.60996 Eigenvectors required to have negative eigenvalues: D65 A27 A40 D42 D45 1 -0.31336 0.25089 0.24721 -0.23664 -0.21637 D69 A41 A25 D68 D39 1 0.18033 -0.17974 -0.17650 0.17571 0.17195 RFO step: Lambda0=4.450172717D-04 Lambda=-7.15620355D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10534888 RMS(Int)= 0.00414945 Iteration 2 RMS(Cart)= 0.00817938 RMS(Int)= 0.00100957 Iteration 3 RMS(Cart)= 0.00001954 RMS(Int)= 0.00100948 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00100948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96975 -0.00098 0.00000 -0.02162 -0.02210 2.94764 R2 2.80834 0.00357 0.00000 0.00967 0.01002 2.81836 R3 2.08757 0.00002 0.00000 0.00410 0.00410 2.09167 R4 2.08151 0.00009 0.00000 0.00182 0.00182 2.08333 R5 2.92572 0.00054 0.00000 -0.00174 -0.00210 2.92361 R6 2.08692 0.00004 0.00000 0.00307 0.00307 2.09000 R7 2.08732 0.00005 0.00000 0.00057 0.00057 2.08789 R8 2.96122 -0.00001 0.00000 -0.01215 -0.01237 2.94885 R9 2.08481 0.00005 0.00000 0.00421 0.00421 2.08902 R10 2.09291 0.00015 0.00000 -0.00316 -0.00316 2.08975 R11 2.80005 -0.00032 0.00000 -0.00364 -0.00309 2.79695 R12 2.09042 0.00017 0.00000 0.00116 0.00116 2.09158 R13 2.07847 0.00041 0.00000 0.00663 0.00663 2.08509 R14 2.70005 0.00551 0.00000 0.03453 0.03475 2.73480 R15 2.62730 0.00227 0.00000 -0.01936 -0.01936 2.60794 R16 2.03741 0.00115 0.00000 -0.00023 -0.00023 2.03718 R17 2.81679 0.00161 0.00000 0.00455 0.00478 2.82157 R18 2.90855 0.00078 0.00000 0.00599 0.00546 2.91401 R19 2.10690 0.00004 0.00000 -0.01052 -0.01052 2.09637 R20 2.08546 -0.00012 0.00000 0.00634 0.00634 2.09180 R21 2.64842 0.00847 0.00000 0.03182 0.03174 2.68016 R22 2.04778 0.00121 0.00000 0.00244 0.00244 2.05022 R23 2.81921 0.00085 0.00000 0.00242 0.00268 2.82188 R24 2.90969 -0.00005 0.00000 0.00142 0.00117 2.91086 R25 2.10409 -0.00008 0.00000 -0.01129 -0.01129 2.09280 R26 2.08909 0.00029 0.00000 0.00818 0.00818 2.09727 R27 2.90715 -0.00045 0.00000 -0.01465 -0.01427 2.89287 R28 2.09171 -0.00008 0.00000 -0.00215 -0.00215 2.08956 R29 2.09064 -0.00007 0.00000 0.00460 0.00460 2.09523 R30 2.08855 -0.00007 0.00000 0.00492 0.00492 2.09347 R31 2.08997 -0.00010 0.00000 -0.00230 -0.00230 2.08767 A1 1.78785 0.00091 0.00000 0.02631 0.02580 1.81365 A2 1.91872 -0.00059 0.00000 -0.00563 -0.00526 1.91346 A3 1.92686 -0.00002 0.00000 0.00927 0.00923 1.93608 A4 1.97971 0.00001 0.00000 -0.00990 -0.00992 1.96980 A5 1.97899 -0.00035 0.00000 -0.00794 -0.00802 1.97097 A6 1.87125 0.00004 0.00000 -0.01031 -0.01046 1.86079 A7 2.01097 0.00041 0.00000 -0.00384 -0.00412 2.00685 A8 1.89455 -0.00016 0.00000 0.00097 0.00074 1.89529 A9 1.88581 -0.00005 0.00000 0.00900 0.00932 1.89512 A10 1.90955 -0.00013 0.00000 -0.00853 -0.00854 1.90101 A11 1.89428 -0.00012 0.00000 0.00651 0.00666 1.90094 A12 1.86310 0.00002 0.00000 -0.00401 -0.00403 1.85907 A13 2.02764 -0.00012 0.00000 -0.01282 -0.01407 2.01356 A14 1.91057 -0.00034 0.00000 -0.01654 -0.01680 1.89377 A15 1.88271 0.00045 0.00000 0.02305 0.02388 1.90659 A16 1.89514 0.00016 0.00000 -0.00195 -0.00167 1.89347 A17 1.87804 -0.00009 0.00000 0.01162 0.01169 1.88973 A18 1.86281 -0.00005 0.00000 -0.00191 -0.00194 1.86087 A19 1.79030 0.00196 0.00000 0.04886 0.04902 1.83931 A20 1.93619 -0.00120 0.00000 -0.01433 -0.01514 1.92106 A21 1.91637 0.00055 0.00000 0.00583 0.00664 1.92301 A22 1.93834 0.00046 0.00000 0.00814 0.00837 1.94672 A23 2.01728 -0.00224 0.00000 -0.04067 -0.04149 1.97579 A24 1.86578 0.00044 0.00000 -0.00678 -0.00693 1.85885 A25 1.96766 -0.00097 0.00000 0.03148 0.02800 1.99566 A26 2.38001 -0.00565 0.00000 -0.01622 -0.02059 2.35942 A27 1.90159 0.00588 0.00000 -0.05578 -0.06040 1.84119 A28 1.93824 -0.00025 0.00000 -0.01488 -0.01514 1.92310 A29 2.05815 -0.00056 0.00000 0.00499 0.00512 2.06327 A30 2.12583 -0.00027 0.00000 -0.00069 -0.00059 2.12524 A31 1.92584 0.00046 0.00000 -0.02070 -0.02072 1.90512 A32 1.88264 0.00044 0.00000 0.03633 0.03617 1.91881 A33 1.96838 -0.00056 0.00000 -0.02057 -0.02301 1.94538 A34 1.89236 0.00032 0.00000 0.04569 0.04475 1.93711 A35 1.94722 -0.00068 0.00000 -0.03935 -0.04006 1.90716 A36 1.84295 0.00008 0.00000 0.00615 0.00713 1.85008 A37 2.08047 -0.00238 0.00000 0.00586 0.00603 2.08650 A38 2.07270 -0.00414 0.00000 -0.08157 -0.08211 1.99059 A39 2.12461 0.00631 0.00000 0.06866 0.06677 2.19138 A40 1.88713 0.01106 0.00000 0.01850 0.01648 1.90361 A41 2.28736 -0.01123 0.00000 -0.04437 -0.04599 2.24137 A42 2.10817 0.00020 0.00000 0.02894 0.02805 2.13622 A43 1.96705 0.00029 0.00000 -0.02454 -0.02450 1.94256 A44 1.86963 0.00015 0.00000 0.04111 0.04087 1.91050 A45 1.95373 -0.00084 0.00000 -0.02479 -0.02724 1.92649 A46 1.90390 0.00049 0.00000 0.04659 0.04564 1.94954 A47 1.91564 0.00001 0.00000 -0.03510 -0.03614 1.87950 A48 1.84893 -0.00008 0.00000 0.00309 0.00412 1.85305 A49 1.96750 0.00023 0.00000 0.00956 0.00977 1.97727 A50 1.89705 0.00012 0.00000 0.01825 0.01803 1.91508 A51 1.91876 -0.00024 0.00000 -0.02350 -0.02358 1.89518 A52 1.91420 0.00004 0.00000 0.00402 0.00339 1.91759 A53 1.90921 -0.00020 0.00000 -0.00645 -0.00634 1.90287 A54 1.85362 0.00004 0.00000 -0.00240 -0.00220 1.85141 A55 1.92909 0.00153 0.00000 0.01996 0.01962 1.94872 A56 1.92792 -0.00065 0.00000 -0.02826 -0.02812 1.89980 A57 1.90645 -0.00020 0.00000 0.01550 0.01533 1.92178 A58 1.92133 -0.00039 0.00000 -0.00992 -0.00946 1.91187 A59 1.91902 -0.00059 0.00000 0.00351 0.00284 1.92186 A60 1.85875 0.00023 0.00000 -0.00141 -0.00132 1.85744 D1 -0.82641 -0.00023 0.00000 -0.05537 -0.05501 -0.88142 D2 1.32137 -0.00023 0.00000 -0.06852 -0.06848 1.25290 D3 -2.94760 -0.00032 0.00000 -0.06799 -0.06791 -3.01551 D4 1.28318 0.00000 0.00000 -0.05498 -0.05475 1.22843 D5 -2.85222 0.00000 0.00000 -0.06813 -0.06822 -2.92044 D6 -0.83801 -0.00009 0.00000 -0.06760 -0.06765 -0.90566 D7 -2.93904 -0.00033 0.00000 -0.06546 -0.06525 -3.00430 D8 -0.79126 -0.00033 0.00000 -0.07861 -0.07872 -0.86998 D9 1.22295 -0.00042 0.00000 -0.07808 -0.07815 1.14480 D10 1.11393 -0.00125 0.00000 -0.00585 -0.00547 1.10847 D11 -1.45984 0.00052 0.00000 0.01139 0.01149 -1.44835 D12 -0.95306 -0.00110 0.00000 -0.01044 -0.01006 -0.96312 D13 2.75636 0.00067 0.00000 0.00681 0.00689 2.76325 D14 -3.09291 -0.00089 0.00000 0.01754 0.01765 -3.07526 D15 0.61651 0.00089 0.00000 0.03479 0.03461 0.65111 D16 0.75054 0.00025 0.00000 0.01254 0.01199 0.76253 D17 2.90416 0.00010 0.00000 -0.01325 -0.01368 2.89049 D18 -1.35842 0.00011 0.00000 -0.01162 -0.01203 -1.37045 D19 -1.38924 0.00026 0.00000 0.02071 0.02054 -1.36870 D20 0.76438 0.00011 0.00000 -0.00508 -0.00512 0.75926 D21 2.78498 0.00012 0.00000 -0.00345 -0.00348 2.78150 D22 2.86715 0.00038 0.00000 0.02652 0.02634 2.89348 D23 -1.26242 0.00022 0.00000 0.00073 0.00067 -1.26174 D24 0.75819 0.00024 0.00000 0.00236 0.00231 0.76050 D25 -0.78351 -0.00076 0.00000 0.03952 0.03886 -0.74465 D26 1.28741 0.00031 0.00000 0.06964 0.06917 1.35658 D27 -2.93730 0.00047 0.00000 0.05617 0.05555 -2.88175 D28 -2.94513 -0.00035 0.00000 0.07260 0.07236 -2.87277 D29 -0.87421 0.00072 0.00000 0.10271 0.10267 -0.77154 D30 1.18426 0.00088 0.00000 0.08925 0.08905 1.27331 D31 1.32795 -0.00033 0.00000 0.06978 0.06938 1.39733 D32 -2.88432 0.00074 0.00000 0.09990 0.09969 -2.78462 D33 -0.82585 0.00090 0.00000 0.08643 0.08608 -0.73977 D34 1.08145 -0.00094 0.00000 -0.07061 -0.07163 1.00983 D35 -1.74222 0.00121 0.00000 0.12232 0.12340 -1.61882 D36 -0.98796 -0.00085 0.00000 -0.08501 -0.08650 -1.07446 D37 2.47155 0.00130 0.00000 0.10791 0.10853 2.58008 D38 -3.11702 -0.00013 0.00000 -0.05185 -0.05355 3.11261 D39 0.34249 0.00202 0.00000 0.14108 0.14147 0.48396 D40 -1.38994 0.00314 0.00000 0.09466 0.09434 -1.29561 D41 1.15833 0.00118 0.00000 0.07850 0.07856 1.23689 D42 1.52155 -0.00025 0.00000 -0.04217 -0.04268 1.47887 D43 -2.21336 -0.00221 0.00000 -0.05833 -0.05846 -2.27182 D44 -3.14060 0.00065 0.00000 -0.11498 -0.11169 3.03090 D45 -0.03438 0.00147 0.00000 -0.01035 -0.00908 -0.04346 D46 0.31074 0.00352 0.00000 0.06230 0.06104 0.37178 D47 -2.86622 0.00434 0.00000 0.16693 0.16364 -2.70258 D48 -0.76225 0.00126 0.00000 0.04601 0.04585 -0.71640 D49 2.26970 -0.00048 0.00000 -0.02074 -0.01783 2.25187 D50 1.30200 0.00216 0.00000 0.11106 0.11025 1.41225 D51 -1.94923 0.00043 0.00000 0.04431 0.04658 -1.90266 D52 -2.95290 0.00222 0.00000 0.12971 0.12820 -2.82471 D53 0.07905 0.00048 0.00000 0.06295 0.06452 0.14357 D54 0.94218 0.00050 0.00000 -0.00130 -0.00132 0.94086 D55 -1.18850 0.00039 0.00000 0.01685 0.01659 -1.17192 D56 3.05578 0.00061 0.00000 0.02573 0.02558 3.08136 D57 -1.11610 -0.00049 0.00000 -0.06067 -0.06061 -1.17671 D58 3.03640 -0.00059 0.00000 -0.04252 -0.04270 2.99370 D59 0.99750 -0.00038 0.00000 -0.03364 -0.03371 0.96379 D60 -3.13842 -0.00039 0.00000 -0.07348 -0.07242 3.07235 D61 1.01408 -0.00050 0.00000 -0.05533 -0.05451 0.95958 D62 -1.02482 -0.00028 0.00000 -0.04644 -0.04551 -1.07033 D63 -2.59228 -0.00026 0.00000 0.04154 0.04309 -2.54920 D64 0.58036 -0.00066 0.00000 -0.04855 -0.05034 0.53002 D65 0.66233 0.00223 0.00000 0.12028 0.12486 0.78720 D66 -2.44821 0.00182 0.00000 0.03019 0.03144 -2.41677 D67 2.63460 -0.00119 0.00000 -0.07276 -0.07089 2.56370 D68 -1.55446 -0.00032 0.00000 -0.00259 -0.00140 -1.55585 D69 0.46507 -0.00077 0.00000 0.01232 0.01263 0.47770 D70 -0.54613 -0.00015 0.00000 0.04257 0.04351 -0.50262 D71 1.54800 0.00072 0.00000 0.11274 0.11301 1.66101 D72 -2.71566 0.00027 0.00000 0.12765 0.12704 -2.58863 D73 0.73966 0.00002 0.00000 -0.01249 -0.01259 0.72707 D74 2.86566 0.00031 0.00000 0.01172 0.01153 2.87718 D75 -1.39546 0.00029 0.00000 0.00623 0.00583 -1.38963 D76 -1.33460 -0.00067 0.00000 -0.07972 -0.07966 -1.41426 D77 0.79140 -0.00039 0.00000 -0.05551 -0.05555 0.73585 D78 2.81347 -0.00040 0.00000 -0.06100 -0.06125 2.75222 D79 2.92999 -0.00086 0.00000 -0.09020 -0.08918 2.84081 D80 -1.22720 -0.00058 0.00000 -0.06599 -0.06506 -1.29227 D81 0.79487 -0.00059 0.00000 -0.07149 -0.07076 0.72410 D82 -0.96612 -0.00029 0.00000 -0.02738 -0.02753 -0.99365 D83 1.16843 -0.00034 0.00000 -0.05632 -0.05635 1.11209 D84 -3.07224 -0.00065 0.00000 -0.06184 -0.06187 -3.13411 D85 -3.08238 -0.00063 0.00000 -0.05993 -0.05999 3.14081 D86 -0.94783 -0.00068 0.00000 -0.08887 -0.08881 -1.03664 D87 1.09468 -0.00098 0.00000 -0.09440 -0.09433 1.00036 D88 1.17436 -0.00058 0.00000 -0.05564 -0.05564 1.11872 D89 -2.97427 -0.00063 0.00000 -0.08458 -0.08445 -3.05872 D90 -0.93176 -0.00093 0.00000 -0.09010 -0.08997 -1.02173 Item Value Threshold Converged? Maximum Force 0.011232 0.000450 NO RMS Force 0.001861 0.000300 NO Maximum Displacement 0.455578 0.001800 NO RMS Displacement 0.109928 0.001200 NO Predicted change in Energy=-4.929938D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.649809 -1.326451 -0.389481 2 6 0 2.840804 -0.367131 -0.696549 3 6 0 2.543718 1.134987 -0.475353 4 6 0 1.765129 1.476920 0.833055 5 6 0 0.706135 0.448450 0.939969 6 6 0 1.197211 -0.912549 0.969989 7 1 0 3.502760 1.684716 -0.466399 8 1 0 3.700723 -0.659351 -0.065411 9 1 0 3.154456 -0.519619 -1.744927 10 1 0 0.864841 -1.203274 -1.160064 11 1 0 1.971506 -2.380029 -0.432786 12 1 0 2.450342 1.446447 1.701727 13 1 0 1.368784 2.505413 0.782390 14 1 0 1.722669 -1.307603 1.824374 15 1 0 1.965105 1.522371 -1.334447 16 6 0 -2.079890 -1.576994 -0.120098 17 6 0 -1.083405 -0.956426 0.802561 18 6 0 -0.612362 0.355926 0.543016 19 6 0 -1.451097 1.386994 -0.137646 20 6 0 -2.466409 0.738025 -1.097169 21 6 0 -3.126127 -0.517678 -0.521445 22 1 0 -0.918893 -1.516425 1.717118 23 1 0 -1.564940 -1.985409 -1.013793 24 1 0 -2.592622 -2.435082 0.355388 25 1 0 -1.951677 2.016711 0.623506 26 1 0 -0.813247 2.071680 -0.734358 27 1 0 -3.241537 1.475963 -1.375207 28 1 0 -1.943565 0.472553 -2.038171 29 1 0 -3.722048 -0.246614 0.372233 30 1 0 -3.836171 -0.943220 -1.253034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559825 0.000000 3 C 2.620138 1.547109 0.000000 4 C 3.060519 2.626269 1.560464 0.000000 5 C 2.410027 2.810725 2.418921 1.480084 0.000000 6 C 1.491414 2.403377 2.845083 2.459846 1.447196 7 H 3.536449 2.168232 1.105460 2.179706 3.365610 8 H 2.180893 1.105979 2.174019 3.019506 3.347472 9 H 2.179949 1.104865 2.173141 3.544346 3.760333 10 H 1.106863 2.195087 2.958871 3.459259 2.676475 11 H 1.102448 2.208395 3.561542 4.064603 3.389088 12 H 3.564122 3.032038 2.201228 1.106815 2.149077 13 H 4.016894 3.550438 2.200103 1.103383 2.166802 14 H 2.215133 2.913720 3.453855 2.956026 2.213422 15 H 3.017973 2.178069 1.105850 2.177181 2.812700 16 C 3.747798 5.099930 5.372039 5.001906 3.603901 17 C 3.004720 4.241935 4.377568 3.746499 2.279257 18 C 2.969404 3.739477 3.406590 2.644469 1.380061 19 C 4.128174 4.670090 4.016977 3.360722 2.587618 20 C 4.658984 5.435842 5.064150 4.709315 3.781379 21 C 4.845729 5.971398 5.905978 5.453208 4.213712 22 H 3.327473 4.613240 4.881248 4.116510 2.665597 23 H 3.340449 4.704258 5.187278 5.146642 3.859875 24 H 4.447708 5.908054 6.310112 5.875535 4.420214 25 H 5.017328 5.512996 4.710999 3.761640 3.102186 26 H 4.211042 4.393327 3.494810 3.075475 2.783302 27 H 5.722800 6.391591 5.864740 5.472031 4.690409 28 H 4.343608 5.039365 4.797596 4.796572 3.986328 29 H 5.532007 6.650402 6.472021 5.769926 4.518213 30 H 5.566737 6.724845 6.754755 6.448519 5.232452 6 7 8 9 10 6 C 0.000000 7 H 3.758264 0.000000 8 H 2.720980 2.386342 0.000000 9 H 3.369862 2.571972 1.771640 0.000000 10 H 2.175342 3.972438 3.088097 2.460038 0.000000 11 H 2.172742 4.343734 2.466960 2.565582 1.771551 12 H 2.769592 2.421802 3.020035 4.029965 4.210069 13 H 3.427403 2.605162 4.021497 4.327444 4.216804 14 H 1.078030 4.167774 2.811444 3.925665 3.107028 15 H 3.439320 1.773202 3.063125 2.398495 2.944508 16 C 3.516983 6.474925 5.853251 5.581800 3.145256 17 C 2.287175 5.442316 4.871295 4.963866 2.776417 18 C 2.250754 4.440589 4.472547 4.493349 2.741116 19 C 3.678082 4.973672 5.543825 5.237332 3.621932 20 C 4.518811 6.076600 6.407083 5.796153 3.856142 21 C 4.590376 6.985393 6.843532 6.398644 4.099476 22 H 2.323954 5.879291 5.025220 5.437973 3.399698 23 H 3.565936 6.281006 5.512265 4.995578 2.556749 24 H 4.130215 7.402820 6.552594 6.411648 3.970893 25 H 4.314639 5.572163 6.291705 6.173739 4.634890 26 H 3.981503 4.341596 5.318078 4.845488 3.704393 27 H 5.559444 6.808454 7.380386 6.710273 4.907844 28 H 4.564209 5.796746 6.085308 5.201944 3.386239 29 H 4.999990 7.525370 7.447108 7.200223 4.929776 30 H 5.502518 7.834842 7.635169 7.020703 4.709117 11 12 13 14 15 11 H 0.000000 12 H 4.407647 0.000000 13 H 5.070254 1.770977 0.000000 14 H 2.511332 2.851201 3.968634 0.000000 15 H 4.005217 3.075642 2.408935 4.248021 0.000000 16 C 4.142034 5.743105 5.419768 4.279369 5.238577 17 C 3.589597 4.366884 4.242401 3.006905 4.472656 18 C 3.887675 3.451378 2.933007 3.140315 3.395408 19 C 5.098213 4.313706 3.170024 4.602517 3.622305 20 C 5.464317 5.701766 4.622240 5.501671 4.506641 21 C 5.427898 6.316431 5.571651 5.444050 5.544675 22 H 3.704363 4.486713 4.720419 2.651973 5.183027 23 H 3.605516 5.939207 5.656897 4.395792 4.986838 24 H 4.632009 6.504643 6.346932 4.695834 6.268161 25 H 5.986522 4.567882 3.359990 5.098428 4.406715 26 H 5.259611 4.120248 2.692565 4.939386 2.895011 27 H 6.552301 6.470385 5.193269 6.529081 5.207008 28 H 5.103162 5.851644 4.802055 5.615112 4.107925 29 H 6.133195 6.537004 5.801590 5.734053 6.195625 30 H 6.038736 7.345840 6.567158 6.364268 6.304012 16 17 18 19 20 16 C 0.000000 17 C 1.493113 0.000000 18 C 2.515858 1.418279 0.000000 19 C 3.030002 2.551628 1.493277 0.000000 20 C 2.542318 2.897040 2.504735 1.540358 0.000000 21 C 1.542026 2.473501 2.866231 2.565308 1.530842 22 H 2.174154 1.084932 2.231182 3.486148 3.923973 23 H 1.109354 2.142387 2.968654 3.486214 2.869964 24 H 1.106930 2.159657 3.427296 4.019256 3.492057 25 H 3.672071 3.102500 2.135053 1.107465 2.204702 26 H 3.910821 3.406543 2.148453 1.109826 2.154811 27 H 3.499324 3.913658 3.441892 2.178336 1.105748 28 H 2.810379 3.294179 2.906584 2.165808 1.108750 29 H 2.170020 2.766126 3.172124 2.843567 2.169167 30 H 2.183972 3.435602 3.912354 3.516044 2.174196 21 22 23 24 25 21 C 0.000000 22 H 3.298567 0.000000 23 H 2.198623 2.845206 0.000000 24 H 2.174833 2.345124 1.770026 0.000000 25 H 3.018837 3.840010 4.341345 4.505680 0.000000 26 H 3.478437 4.346883 4.135589 4.966349 1.772806 27 H 2.171827 4.889942 3.862990 4.325774 2.439467 28 H 2.163208 4.371290 2.689662 3.821614 3.077177 29 H 1.107817 3.358395 3.097998 2.462779 2.884440 30 H 1.104748 4.202485 2.510355 2.521722 3.979185 26 27 28 29 30 26 H 0.000000 27 H 2.581115 0.000000 28 H 2.352606 1.769487 0.000000 29 H 3.880741 2.500342 3.080625 0.000000 30 H 4.300781 2.494186 2.490544 1.771941 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 1.479777 -1.442642 -0.600090 2 6 0 2.736341 -0.584056 -0.942038 3 6 0 2.611379 0.920530 -0.604173 4 6 0 1.971128 1.243600 0.781740 5 6 0 0.823579 0.317620 0.909582 6 6 0 1.174048 -1.083290 0.814728 7 1 0 3.619521 1.372759 -0.638555 8 1 0 3.606447 -1.001798 -0.402041 9 1 0 2.954031 -0.692247 -2.019829 10 1 0 0.656410 -1.190202 -1.295422 11 1 0 1.688150 -2.516782 -0.734984 12 1 0 2.712288 1.085978 1.588508 13 1 0 1.679162 2.306664 0.827630 14 1 0 1.718458 -1.586393 1.597450 15 1 0 2.013106 1.421499 -1.387755 16 6 0 -2.225640 -1.348921 -0.045930 17 6 0 -1.105240 -0.894128 0.830001 18 6 0 -0.523305 0.381376 0.615633 19 6 0 -1.300664 1.534083 0.070787 20 6 0 -2.445378 1.055505 -0.842064 21 6 0 -3.185207 -0.167670 -0.294367 22 1 0 -0.931252 -1.530242 1.691490 23 1 0 -1.822893 -1.741562 -1.002117 24 1 0 -2.786523 -2.184542 0.414984 25 1 0 -1.676417 2.154349 0.907780 26 1 0 -0.642369 2.193935 -0.531670 27 1 0 -3.159644 1.882762 -1.009843 28 1 0 -2.023725 0.807335 -1.837024 29 1 0 -3.682298 0.096454 0.659781 30 1 0 -3.987357 -0.470004 -0.991232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7585561 0.6580539 0.5808194 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 415.8304829292 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 -0.011340 0.000252 0.014846 Ang= -2.14 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) = 0.888224530495E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0020 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 0.001523623 -0.001729374 -0.001658500 2 6 0.000471851 0.000509614 -0.000483754 3 6 0.000117371 -0.000451459 0.000260590 4 6 -0.000057849 0.002396336 0.001625977 5 6 0.002555280 -0.002921619 -0.004017045 6 6 -0.010983358 -0.002246649 0.000241075 7 1 -0.000384944 0.000417325 -0.000381968 8 1 -0.000035094 -0.000104880 0.000143096 9 1 0.000213183 0.000025434 0.000115520 10 1 0.000124869 -0.000174596 0.000007204 11 1 0.000565755 0.000246066 -0.000140301 12 1 -0.000073299 -0.000367707 0.000145541 13 1 -0.000351077 0.000023559 0.000004195 14 1 -0.001017171 -0.000721827 0.000318038 15 1 -0.000385768 -0.000720705 0.000050544 16 6 -0.004266881 0.002561922 -0.000917338 17 6 0.017218990 -0.005300704 0.001391203 18 6 -0.006902872 0.003675701 0.005538945 19 6 0.000850569 -0.000950043 -0.004567012 20 6 0.000374295 0.001862297 -0.001900705 21 6 -0.000698586 -0.001753479 0.000885000 22 1 0.001688724 0.005301374 0.002004449 23 1 -0.000376522 0.000853724 -0.000147261 24 1 0.000660189 -0.000622673 -0.000358333 25 1 -0.001222530 -0.001200220 -0.000192757 26 1 0.000870428 0.001335559 0.002126963 27 1 -0.000009356 0.000129440 0.000247307 28 1 -0.000130478 0.000107589 -0.000128255 29 1 -0.000429906 -0.000078102 -0.000104440 30 1 0.000090564 -0.000101901 -0.000107977 ------------------------------------------------------------------- Cartesian Forces: Max 0.017218990 RMS 0.002795345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020574649 RMS 0.002669346 Search for a saddle point. Step number 20 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05488 0.00194 0.00317 0.00362 0.00699 Eigenvalues --- 0.00862 0.01300 0.01513 0.01817 0.02020 Eigenvalues --- 0.02594 0.02859 0.03088 0.03095 0.03123 Eigenvalues --- 0.03136 0.03321 0.03358 0.03433 0.03456 Eigenvalues --- 0.03624 0.03657 0.04481 0.04503 0.04678 Eigenvalues --- 0.04730 0.05503 0.05965 0.06108 0.06504 Eigenvalues --- 0.06610 0.06736 0.06763 0.06794 0.07164 Eigenvalues --- 0.07175 0.07249 0.07267 0.07755 0.08119 Eigenvalues --- 0.08940 0.09161 0.09532 0.09538 0.09968 Eigenvalues --- 0.11294 0.12843 0.13223 0.13863 0.14214 Eigenvalues --- 0.16114 0.16455 0.23415 0.24412 0.24463 Eigenvalues --- 0.24662 0.25173 0.25385 0.25393 0.25399 Eigenvalues --- 0.25435 0.25454 0.25515 0.25561 0.25794 Eigenvalues --- 0.26268 0.26675 0.26965 0.27134 0.27528 Eigenvalues --- 0.27876 0.30684 0.31241 0.34431 0.34471 Eigenvalues --- 0.35640 0.35789 0.38308 0.39055 0.43092 Eigenvalues --- 0.43668 0.48462 0.54754 0.60994 Eigenvectors required to have negative eigenvalues: D65 A40 A27 D40 A25 1 -0.31336 0.27731 0.27287 -0.18617 -0.18267 D47 D42 D67 A41 D45 1 -0.17848 -0.17355 0.16786 -0.16653 -0.16402 RFO step: Lambda0=5.504616030D-03 Lambda=-5.68724203D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05233119 RMS(Int)= 0.00108365 Iteration 2 RMS(Cart)= 0.00173410 RMS(Int)= 0.00020428 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00020428 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94764 0.00171 0.00000 0.00817 0.00832 2.95596 R2 2.81836 0.00202 0.00000 0.00462 0.00471 2.82307 R3 2.09167 -0.00011 0.00000 -0.00409 -0.00409 2.08757 R4 2.08333 -0.00006 0.00000 -0.00105 -0.00105 2.08227 R5 2.92361 0.00150 0.00000 0.00050 0.00060 2.92421 R6 2.09000 0.00008 0.00000 -0.00122 -0.00122 2.08878 R7 2.08789 -0.00005 0.00000 -0.00024 -0.00024 2.08765 R8 2.94885 0.00075 0.00000 0.00653 0.00643 2.95528 R9 2.08902 -0.00013 0.00000 -0.00222 -0.00222 2.08680 R10 2.08975 -0.00009 0.00000 0.00117 0.00117 2.09093 R11 2.79695 -0.00114 0.00000 0.00169 0.00156 2.79851 R12 2.09158 0.00008 0.00000 0.00066 0.00066 2.09224 R13 2.08509 0.00015 0.00000 -0.00234 -0.00234 2.08276 R14 2.73480 -0.00049 0.00000 -0.01756 -0.01767 2.71713 R15 2.60794 -0.00885 0.00000 0.02147 0.02147 2.62941 R16 2.03718 0.00002 0.00000 0.00220 0.00220 2.03938 R17 2.82157 0.00330 0.00000 0.01157 0.01154 2.83312 R18 2.91401 0.00134 0.00000 -0.00582 -0.00605 2.90796 R19 2.09637 -0.00037 0.00000 -0.00023 -0.00023 2.09614 R20 2.09180 0.00002 0.00000 -0.00074 -0.00074 2.09105 R21 2.68016 -0.00796 0.00000 -0.02848 -0.02839 2.65177 R22 2.05022 -0.00079 0.00000 -0.00073 -0.00073 2.04949 R23 2.82188 -0.00010 0.00000 0.00463 0.00483 2.82672 R24 2.91086 0.00023 0.00000 -0.00617 -0.00614 2.90471 R25 2.09280 -0.00026 0.00000 0.00385 0.00385 2.09666 R26 2.09727 0.00018 0.00000 -0.00195 -0.00195 2.09532 R27 2.89287 0.00317 0.00000 0.01009 0.01005 2.90292 R28 2.08956 0.00003 0.00000 -0.00060 -0.00060 2.08896 R29 2.09523 0.00002 0.00000 -0.00195 -0.00195 2.09328 R30 2.09347 0.00013 0.00000 -0.00137 -0.00137 2.09210 R31 2.08767 0.00005 0.00000 0.00081 0.00081 2.08849 A1 1.81365 -0.00012 0.00000 -0.00656 -0.00676 1.80689 A2 1.91346 -0.00099 0.00000 -0.00066 -0.00069 1.91277 A3 1.93608 0.00067 0.00000 -0.00643 -0.00627 1.92981 A4 1.96980 0.00027 0.00000 0.00652 0.00659 1.97638 A5 1.97097 0.00010 0.00000 0.00217 0.00215 1.97312 A6 1.86079 0.00005 0.00000 0.00438 0.00433 1.86512 A7 2.00685 -0.00046 0.00000 0.00366 0.00332 2.01017 A8 1.89529 0.00067 0.00000 0.00066 0.00072 1.89602 A9 1.89512 -0.00040 0.00000 -0.00637 -0.00624 1.88888 A10 1.90101 0.00027 0.00000 0.00185 0.00196 1.90298 A11 1.90094 0.00003 0.00000 -0.00109 -0.00101 1.89993 A12 1.85907 -0.00010 0.00000 0.00114 0.00109 1.86015 A13 2.01356 0.00154 0.00000 -0.00138 -0.00194 2.01163 A14 1.89377 0.00054 0.00000 0.00898 0.00918 1.90295 A15 1.90659 -0.00153 0.00000 -0.00749 -0.00736 1.89923 A16 1.89347 -0.00111 0.00000 -0.00005 0.00013 1.89360 A17 1.88973 0.00022 0.00000 -0.00061 -0.00050 1.88923 A18 1.86087 0.00025 0.00000 0.00073 0.00067 1.86154 A19 1.83931 -0.00253 0.00000 -0.02820 -0.02899 1.81032 A20 1.92106 0.00077 0.00000 -0.00189 -0.00188 1.91918 A21 1.92301 0.00092 0.00000 0.00960 0.01003 1.93304 A22 1.94672 0.00003 0.00000 0.00326 0.00323 1.94995 A23 1.97579 0.00112 0.00000 0.01353 0.01382 1.98961 A24 1.85885 -0.00023 0.00000 0.00373 0.00355 1.86240 A25 1.99566 0.00496 0.00000 -0.01763 -0.01832 1.97734 A26 2.35942 0.00797 0.00000 -0.00553 -0.00526 2.35416 A27 1.84119 -0.01214 0.00000 0.02820 0.02853 1.86972 A28 1.92310 -0.00083 0.00000 0.00959 0.00915 1.93225 A29 2.06327 -0.00028 0.00000 -0.00229 -0.00216 2.06111 A30 2.12524 0.00000 0.00000 -0.00033 -0.00024 2.12500 A31 1.90512 0.00141 0.00000 0.02827 0.02805 1.93317 A32 1.91881 -0.00008 0.00000 -0.01413 -0.01397 1.90485 A33 1.94538 -0.00071 0.00000 -0.00594 -0.00624 1.93914 A34 1.93711 -0.00150 0.00000 -0.01954 -0.01936 1.91776 A35 1.90716 0.00067 0.00000 0.00938 0.00932 1.91648 A36 1.85008 0.00013 0.00000 0.00062 0.00059 1.85067 A37 2.08650 -0.00394 0.00000 -0.01552 -0.01551 2.07099 A38 1.99059 0.00728 0.00000 0.04087 0.04084 2.03144 A39 2.19138 -0.00377 0.00000 -0.02206 -0.02220 2.16918 A40 1.90361 -0.02057 0.00000 -0.00163 -0.00270 1.90091 A41 2.24137 0.01341 0.00000 -0.00092 -0.00199 2.23938 A42 2.13622 0.00712 0.00000 0.00704 0.00664 2.14286 A43 1.94256 -0.00213 0.00000 0.01308 0.01316 1.95572 A44 1.91050 0.00028 0.00000 -0.01404 -0.01407 1.89643 A45 1.92649 0.00053 0.00000 -0.00099 -0.00176 1.92473 A46 1.94954 0.00009 0.00000 -0.02414 -0.02425 1.92529 A47 1.87950 0.00185 0.00000 0.02985 0.02974 1.90924 A48 1.85305 -0.00049 0.00000 -0.00382 -0.00358 1.84947 A49 1.97727 -0.00114 0.00000 -0.02115 -0.02126 1.95601 A50 1.91508 0.00019 0.00000 0.00355 0.00354 1.91862 A51 1.89518 0.00043 0.00000 0.01019 0.01019 1.90538 A52 1.91759 0.00086 0.00000 0.00096 0.00082 1.91841 A53 1.90287 -0.00012 0.00000 0.00671 0.00691 1.90978 A54 1.85141 -0.00016 0.00000 0.00135 0.00129 1.85271 A55 1.94872 -0.00064 0.00000 -0.00220 -0.00228 1.94643 A56 1.89980 0.00031 0.00000 0.00648 0.00646 1.90625 A57 1.92178 0.00010 0.00000 -0.00309 -0.00304 1.91874 A58 1.91187 0.00055 0.00000 0.00362 0.00362 1.91549 A59 1.92186 -0.00010 0.00000 -0.00401 -0.00399 1.91786 A60 1.85744 -0.00018 0.00000 -0.00054 -0.00053 1.85690 D1 -0.88142 -0.00026 0.00000 0.03455 0.03456 -0.84686 D2 1.25290 0.00028 0.00000 0.04000 0.03999 1.29289 D3 -3.01551 0.00032 0.00000 0.03830 0.03834 -2.97717 D4 1.22843 -0.00051 0.00000 0.03818 0.03814 1.26658 D5 -2.92044 0.00004 0.00000 0.04363 0.04357 -2.87686 D6 -0.90566 0.00007 0.00000 0.04194 0.04192 -0.86373 D7 -3.00430 -0.00066 0.00000 0.03929 0.03927 -2.96502 D8 -0.86998 -0.00011 0.00000 0.04474 0.04470 -0.82528 D9 1.14480 -0.00007 0.00000 0.04305 0.04306 1.18785 D10 1.10847 -0.00261 0.00000 -0.01618 -0.01645 1.09202 D11 -1.44835 -0.00091 0.00000 -0.02683 -0.02691 -1.47526 D12 -0.96312 -0.00148 0.00000 -0.01470 -0.01480 -0.97792 D13 2.76325 0.00021 0.00000 -0.02535 -0.02527 2.73798 D14 -3.07526 -0.00183 0.00000 -0.02696 -0.02715 -3.10241 D15 0.65111 -0.00013 0.00000 -0.03761 -0.03762 0.61350 D16 0.76253 0.00116 0.00000 0.01210 0.01203 0.77456 D17 2.89049 0.00119 0.00000 0.01797 0.01792 2.90841 D18 -1.37045 0.00097 0.00000 0.01973 0.01974 -1.35071 D19 -1.36870 0.00039 0.00000 0.00727 0.00724 -1.36146 D20 0.75926 0.00043 0.00000 0.01314 0.01313 0.77239 D21 2.78150 0.00020 0.00000 0.01490 0.01495 2.79645 D22 2.89348 0.00034 0.00000 0.00550 0.00542 2.89891 D23 -1.26174 0.00038 0.00000 0.01137 0.01132 -1.25043 D24 0.76050 0.00015 0.00000 0.01313 0.01314 0.77364 D25 -0.74465 0.00140 0.00000 -0.05194 -0.05186 -0.79651 D26 1.35658 0.00035 0.00000 -0.06556 -0.06554 1.29104 D27 -2.88175 0.00108 0.00000 -0.05639 -0.05627 -2.93802 D28 -2.87277 0.00047 0.00000 -0.06266 -0.06260 -2.93538 D29 -0.77154 -0.00057 0.00000 -0.07628 -0.07628 -0.84782 D30 1.27331 0.00016 0.00000 -0.06710 -0.06702 1.20630 D31 1.39733 0.00064 0.00000 -0.06317 -0.06320 1.33413 D32 -2.78462 -0.00040 0.00000 -0.07679 -0.07688 -2.86150 D33 -0.73977 0.00033 0.00000 -0.06761 -0.06761 -0.80738 D34 1.00983 -0.00090 0.00000 0.06229 0.06206 1.07188 D35 -1.61882 0.00047 0.00000 0.04137 0.04132 -1.57750 D36 -1.07446 -0.00029 0.00000 0.07996 0.07992 -0.99454 D37 2.58008 0.00108 0.00000 0.05903 0.05919 2.63926 D38 3.11261 -0.00080 0.00000 0.06324 0.06294 -3.10763 D39 0.48396 0.00057 0.00000 0.04231 0.04221 0.52617 D40 -1.29561 0.00099 0.00000 -0.04254 -0.04240 -1.33801 D41 1.23689 -0.00090 0.00000 -0.03203 -0.03206 1.20483 D42 1.47887 0.00443 0.00000 -0.03340 -0.03326 1.44561 D43 -2.27182 0.00254 0.00000 -0.02289 -0.02292 -2.29474 D44 3.03090 -0.00015 0.00000 0.03124 0.03098 3.06188 D45 -0.04346 0.00051 0.00000 -0.04513 -0.04506 -0.08852 D46 0.37178 -0.00181 0.00000 0.02005 0.01998 0.39176 D47 -2.70258 -0.00115 0.00000 -0.05632 -0.05606 -2.75864 D48 -0.71640 0.00233 0.00000 0.03540 0.03525 -0.68115 D49 2.25187 -0.00049 0.00000 0.05253 0.05276 2.30463 D50 1.41225 0.00133 0.00000 0.02042 0.02017 1.43242 D51 -1.90266 -0.00150 0.00000 0.03755 0.03767 -1.86499 D52 -2.82471 0.00101 0.00000 0.00868 0.00855 -2.81615 D53 0.14357 -0.00182 0.00000 0.02580 0.02606 0.16963 D54 0.94086 0.00032 0.00000 -0.01570 -0.01590 0.92496 D55 -1.17192 -0.00016 0.00000 -0.02317 -0.02331 -1.19522 D56 3.08136 -0.00018 0.00000 -0.02453 -0.02467 3.05669 D57 -1.17671 0.00046 0.00000 -0.00424 -0.00424 -1.18095 D58 2.99370 -0.00002 0.00000 -0.01170 -0.01165 2.98205 D59 0.96379 -0.00004 0.00000 -0.01306 -0.01302 0.95077 D60 3.07235 0.00076 0.00000 0.00072 0.00078 3.07313 D61 0.95958 0.00028 0.00000 -0.00674 -0.00663 0.95295 D62 -1.07033 0.00026 0.00000 -0.00810 -0.00799 -1.07833 D63 -2.54920 -0.00189 0.00000 -0.09582 -0.09585 -2.64505 D64 0.53002 -0.00212 0.00000 -0.02531 -0.02525 0.50476 D65 0.78720 0.00012 0.00000 -0.12183 -0.12161 0.66559 D66 -2.41677 -0.00011 0.00000 -0.05133 -0.05101 -2.46778 D67 2.56370 -0.00144 0.00000 0.06472 0.06489 2.62860 D68 -1.55585 -0.00260 0.00000 0.03300 0.03313 -1.52272 D69 0.47770 -0.00273 0.00000 0.01948 0.01962 0.49731 D70 -0.50262 0.00017 0.00000 -0.02043 -0.02029 -0.52290 D71 1.66101 -0.00098 0.00000 -0.05215 -0.05205 1.60896 D72 -2.58863 -0.00111 0.00000 -0.06566 -0.06556 -2.65419 D73 0.72707 -0.00132 0.00000 0.02227 0.02234 0.74941 D74 2.87718 -0.00087 0.00000 0.01116 0.01111 2.88829 D75 -1.38963 -0.00072 0.00000 0.02039 0.02039 -1.36924 D76 -1.41426 -0.00020 0.00000 0.04833 0.04836 -1.36590 D77 0.73585 0.00025 0.00000 0.03722 0.03713 0.77298 D78 2.75222 0.00039 0.00000 0.04645 0.04641 2.79863 D79 2.84081 -0.00077 0.00000 0.04833 0.04870 2.88951 D80 -1.29227 -0.00032 0.00000 0.03722 0.03747 -1.25479 D81 0.72410 -0.00017 0.00000 0.04645 0.04675 0.77086 D82 -0.99365 -0.00006 0.00000 0.00379 0.00389 -0.98977 D83 1.11209 0.00027 0.00000 0.01294 0.01296 1.12505 D84 -3.13411 0.00032 0.00000 0.01209 0.01211 -3.12200 D85 3.14081 -0.00014 0.00000 0.01352 0.01360 -3.12877 D86 -1.03664 0.00019 0.00000 0.02267 0.02268 -1.01396 D87 1.00036 0.00024 0.00000 0.02181 0.02183 1.02218 D88 1.11872 -0.00036 0.00000 0.00755 0.00763 1.12635 D89 -3.05872 -0.00002 0.00000 0.01670 0.01670 -3.04202 D90 -1.02173 0.00002 0.00000 0.01584 0.01585 -1.00588 Item Value Threshold Converged? Maximum Force 0.020575 0.000450 NO RMS Force 0.002669 0.000300 NO Maximum Displacement 0.235143 0.001800 NO RMS Displacement 0.052269 0.001200 NO Predicted change in Energy=-5.688956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.717074 -1.360374 -0.353334 2 6 0 2.866105 -0.353562 -0.689281 3 6 0 2.516624 1.138836 -0.476815 4 6 0 1.761108 1.464460 0.853163 5 6 0 0.713056 0.420764 0.926448 6 6 0 1.243489 -0.914086 0.991394 7 1 0 3.446262 1.734107 -0.506370 8 1 0 3.749291 -0.607908 -0.075232 9 1 0 3.160803 -0.504758 -1.743196 10 1 0 0.935302 -1.303476 -1.131761 11 1 0 2.095938 -2.395083 -0.355826 12 1 0 2.460232 1.404019 1.709542 13 1 0 1.368052 2.494012 0.837068 14 1 0 1.771356 -1.273775 1.861246 15 1 0 1.892442 1.483203 -1.323034 16 6 0 -2.136215 -1.555652 -0.125083 17 6 0 -1.074459 -0.974965 0.759868 18 6 0 -0.602689 0.317851 0.485671 19 6 0 -1.446019 1.365786 -0.168656 20 6 0 -2.487816 0.756769 -1.120736 21 6 0 -3.166619 -0.482171 -0.517372 22 1 0 -0.835683 -1.534838 1.657513 23 1 0 -1.661597 -1.973761 -1.036300 24 1 0 -2.647549 -2.403179 0.369550 25 1 0 -1.948000 1.961670 0.621240 26 1 0 -0.807469 2.078419 -0.728867 27 1 0 -3.249562 1.514623 -1.380305 28 1 0 -1.992810 0.479023 -2.071978 29 1 0 -3.748543 -0.190988 0.378303 30 1 0 -3.892102 -0.901665 -1.237870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564226 0.000000 3 C 2.626895 1.547427 0.000000 4 C 3.072013 2.627804 1.563866 0.000000 5 C 2.412126 2.801032 2.395336 1.480907 0.000000 6 C 1.493904 2.402443 2.826835 2.438138 1.437846 7 H 3.548144 2.174489 1.104286 2.181921 3.353841 8 H 2.184823 1.105335 2.175282 3.018195 3.358609 9 H 2.179024 1.104738 2.172576 3.546554 3.738323 10 H 1.104697 2.196845 2.982352 3.504761 2.694183 11 H 1.101892 2.207296 3.560926 4.058305 3.389039 12 H 3.528401 3.001362 2.203102 1.107164 2.152359 13 H 4.049095 3.561261 2.209527 1.102147 2.176090 14 H 2.216937 2.924115 3.441314 2.917922 2.205744 15 H 3.009486 2.173332 1.106471 2.180237 2.753162 16 C 3.864980 5.175571 5.388218 5.026646 3.623573 17 C 3.029920 4.244316 4.346656 3.741650 2.273987 18 C 2.983567 3.723417 3.366082 2.652791 1.391424 19 C 4.179858 4.671362 3.981081 3.367420 2.598831 20 C 4.769937 5.484839 5.060141 4.738192 3.814373 21 C 4.964737 6.036543 5.910039 5.472681 4.236955 22 H 3.254307 4.539393 4.789765 4.047974 2.599505 23 H 3.501157 4.821364 5.240116 5.206376 3.901936 24 H 4.545321 5.976824 6.319089 5.884622 4.424755 25 H 5.041681 5.500306 4.670722 3.749465 3.090107 26 H 4.282481 4.405820 3.463516 3.078531 2.792828 27 H 5.829902 6.431875 5.848625 5.486138 4.713808 28 H 4.483343 5.119971 4.828550 4.859983 4.039265 29 H 5.636997 6.702218 6.461577 5.772544 4.536581 30 H 5.696989 6.802553 6.768650 6.475319 5.257431 6 7 8 9 10 6 C 0.000000 7 H 3.756118 0.000000 8 H 2.740525 2.400571 0.000000 9 H 3.364762 2.573663 1.771740 0.000000 10 H 2.180457 3.990357 3.085224 2.442265 0.000000 11 H 2.176011 4.346981 2.450776 2.575279 1.772218 12 H 2.714740 2.447749 2.982439 4.006948 4.210576 13 H 3.413863 2.588674 4.015532 4.343310 4.299358 14 H 1.079195 4.178309 2.847025 3.938775 3.107726 15 H 3.394806 1.773203 3.062294 2.395259 2.952674 16 C 3.616701 6.490912 5.961534 5.637469 3.242099 17 C 2.330277 5.420271 4.909245 4.942051 2.779446 18 C 2.276356 4.402718 4.484570 4.450663 2.758660 19 C 3.711736 4.917735 5.558367 5.215450 3.704486 20 C 4.601682 6.045322 6.469693 5.821151 3.995305 21 C 4.681023 6.974396 6.931169 6.445108 4.228211 22 H 2.269803 5.805466 4.988346 5.347690 3.312094 23 H 3.697834 6.333982 5.662765 5.090502 2.683706 24 H 4.212394 7.417472 6.658858 6.465651 4.037338 25 H 4.311912 5.515555 6.288635 6.146030 4.695489 26 H 4.015073 4.273439 5.329883 4.842401 3.825805 27 H 5.631260 6.756182 7.429153 6.730704 5.051390 28 H 4.668900 5.797402 6.175770 5.256962 3.554595 29 H 5.081253 7.500257 7.523100 7.234519 5.045426 30 H 5.598578 7.831601 7.734915 7.082115 4.845260 11 12 13 14 15 11 H 0.000000 12 H 4.339543 0.000000 13 H 5.084886 1.772612 0.000000 14 H 2.505613 2.769142 3.925279 0.000000 15 H 4.002250 3.086288 2.441876 4.213695 0.000000 16 C 4.320764 5.766527 5.441084 4.392501 5.186502 17 C 3.648688 4.365259 4.243303 3.066102 4.379906 18 C 3.917999 3.472622 2.956852 3.171997 3.294714 19 C 5.169587 4.334500 3.194271 4.630258 3.534360 20 C 5.615163 5.736949 4.660335 5.581744 4.444693 21 C 5.601771 6.338636 5.590654 5.537875 5.486883 22 H 3.658957 4.416180 4.664891 2.627987 5.043303 23 H 3.841826 5.994875 5.713954 4.546528 4.966287 24 H 4.798636 6.509974 6.350283 4.798691 6.211306 25 H 6.024068 4.574700 3.365438 5.083240 4.331066 26 H 5.346134 4.132617 2.712520 4.959459 2.827868 27 H 6.701473 6.493161 5.215200 6.594880 5.142420 28 H 5.284271 5.914820 4.880381 5.719396 4.082215 29 H 6.289272 6.547147 5.796485 5.817288 6.125209 30 H 6.234174 7.372623 6.595848 6.466664 6.257460 16 17 18 19 20 16 C 0.000000 17 C 1.499220 0.000000 18 C 2.496946 1.403255 0.000000 19 C 3.002178 2.545453 1.495834 0.000000 20 C 2.542093 2.921156 2.515332 1.537107 0.000000 21 C 1.538826 2.500264 2.867031 2.548924 1.536161 22 H 2.206686 1.084545 2.204530 3.481526 3.962280 23 H 1.109231 2.137416 2.947740 3.457146 2.854043 24 H 1.106538 2.160267 3.405722 3.992297 3.497389 25 H 3.600553 3.066939 2.128469 1.109504 2.185788 26 H 3.916196 3.407458 2.148636 1.108796 2.173450 27 H 3.498817 3.938206 3.452546 2.177846 1.105431 28 H 2.819728 3.313125 2.915473 2.169784 1.107716 29 H 2.171476 2.812639 3.188549 2.832725 2.175958 30 H 2.179251 3.454772 3.908715 3.502553 2.176268 21 22 23 24 25 21 C 0.000000 22 H 3.357304 0.000000 23 H 2.181564 2.851564 0.000000 24 H 2.178608 2.386571 1.770005 0.000000 25 H 2.958687 3.812699 4.279846 4.427710 0.000000 26 H 3.488114 4.330269 4.152615 4.967608 1.771223 27 H 2.176860 4.935014 3.848220 4.332849 2.429012 28 H 2.172215 4.393595 2.682998 3.833644 3.074683 29 H 1.107093 3.453558 3.087835 2.471042 2.816898 30 H 1.105179 4.257446 2.482977 2.527302 3.928678 26 27 28 29 30 26 H 0.000000 27 H 2.589605 0.000000 28 H 2.401468 1.769267 0.000000 29 H 3.876332 2.500159 3.087942 0.000000 30 H 4.319137 2.504315 2.491856 1.771351 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 1.559551 -1.450837 -0.607536 2 6 0 2.763727 -0.516615 -0.959660 3 6 0 2.569084 0.974288 -0.593801 4 6 0 1.956913 1.239877 0.820549 5 6 0 0.828244 0.284422 0.899917 6 6 0 1.239327 -1.090228 0.806383 7 1 0 3.543232 1.490581 -0.656447 8 1 0 3.667349 -0.897863 -0.449875 9 1 0 2.956753 -0.595815 -2.044517 10 1 0 0.725351 -1.259095 -1.305892 11 1 0 1.841839 -2.508938 -0.729607 12 1 0 2.715104 1.044428 1.603337 13 1 0 1.658558 2.295719 0.925005 14 1 0 1.801573 -1.569668 1.592944 15 1 0 1.911778 1.444378 -1.349607 16 6 0 -2.264180 -1.345498 -0.054316 17 6 0 -1.085754 -0.937344 0.777781 18 6 0 -0.522919 0.331341 0.570951 19 6 0 -1.318505 1.500513 0.083511 20 6 0 -2.485147 1.068658 -0.819343 21 6 0 -3.221805 -0.159144 -0.262898 22 1 0 -0.826289 -1.593976 1.601036 23 1 0 -1.905086 -1.717429 -1.035699 24 1 0 -2.808075 -2.188911 0.411793 25 1 0 -1.698562 2.062117 0.961665 26 1 0 -0.665876 2.205426 -0.470206 27 1 0 -3.193843 1.907473 -0.946296 28 1 0 -2.096384 0.837955 -1.830617 29 1 0 -3.700150 0.097132 0.702070 30 1 0 -4.038492 -0.450102 -0.948307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7692448 0.6488553 0.5726746 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 415.0947053289 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.010622 -0.001875 -0.005517 Ang= -1.39 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) = 0.887253014221E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 1.0020 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 0.000277251 -0.000581911 0.000749790 2 6 0.000166737 0.000240759 -0.000104070 3 6 -0.000242863 0.000180089 0.000096190 4 6 -0.000354208 0.001563228 0.000887853 5 6 0.005587976 -0.004711244 -0.001530757 6 6 0.000107762 0.001567728 -0.001471286 7 1 0.000022201 -0.000023892 -0.000237245 8 1 -0.000144499 -0.000096166 0.000338327 9 1 0.000401956 0.000081193 0.000072249 10 1 -0.000465742 -0.000082171 -0.000141998 11 1 0.000104458 0.000002333 -0.000008244 12 1 -0.000298236 0.000069118 0.000051014 13 1 -0.000428377 -0.000276703 -0.000470573 14 1 0.000204370 0.000131742 -0.000455595 15 1 -0.000260802 -0.000131579 0.000257058 16 6 -0.000386948 -0.000067990 0.002379885 17 6 -0.000539665 0.000452209 -0.003490676 18 6 -0.006809513 0.002198625 0.006665740 19 6 0.002915739 0.000009869 -0.002821226 20 6 0.000226538 -0.001081220 -0.000303159 21 6 -0.000161311 0.000516071 -0.000308077 22 1 0.000080766 0.000635582 -0.000658627 23 1 0.000431024 -0.000388476 -0.000240382 24 1 -0.000060562 -0.000168972 -0.000310166 25 1 -0.000127365 -0.000420737 0.000288816 26 1 -0.000166976 0.000332190 0.000469810 27 1 0.000075211 0.000035717 0.000143349 28 1 -0.000070096 -0.000146281 0.000115854 29 1 -0.000029378 0.000206745 -0.000060490 30 1 -0.000055444 -0.000045857 0.000096635 ------------------------------------------------------------------- Cartesian Forces: Max 0.006809513 RMS 0.001494373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003647434 RMS 0.000660667 Search for a saddle point. Step number 21 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06543 0.00190 0.00279 0.00318 0.00667 Eigenvalues --- 0.00838 0.01309 0.01578 0.01838 0.02068 Eigenvalues --- 0.02594 0.02903 0.03088 0.03098 0.03121 Eigenvalues --- 0.03139 0.03319 0.03384 0.03434 0.03456 Eigenvalues --- 0.03620 0.03680 0.04481 0.04505 0.04674 Eigenvalues --- 0.04735 0.05544 0.05978 0.06105 0.06563 Eigenvalues --- 0.06609 0.06744 0.06789 0.06839 0.07160 Eigenvalues --- 0.07178 0.07246 0.07272 0.07739 0.08110 Eigenvalues --- 0.08977 0.09164 0.09533 0.09539 0.09954 Eigenvalues --- 0.11382 0.12876 0.13230 0.13833 0.14232 Eigenvalues --- 0.16149 0.16465 0.23622 0.24415 0.24462 Eigenvalues --- 0.24659 0.25177 0.25386 0.25397 0.25399 Eigenvalues --- 0.25435 0.25454 0.25532 0.25562 0.25848 Eigenvalues --- 0.26267 0.26722 0.26962 0.27210 0.27528 Eigenvalues --- 0.27973 0.30683 0.31395 0.34432 0.34471 Eigenvalues --- 0.35692 0.35803 0.38313 0.39054 0.43129 Eigenvalues --- 0.43640 0.48517 0.54702 0.61023 Eigenvectors required to have negative eigenvalues: D65 A27 A40 D42 A25 1 0.31644 -0.28201 -0.27301 0.18398 0.18180 A41 D40 D67 D36 D45 1 0.17649 0.17603 -0.15237 -0.15019 0.14532 RFO step: Lambda0=5.551036003D-05 Lambda=-1.02691189D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04793569 RMS(Int)= 0.00095787 Iteration 2 RMS(Cart)= 0.00159974 RMS(Int)= 0.00019674 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00019674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95596 0.00037 0.00000 0.00193 0.00192 2.95788 R2 2.82307 -0.00052 0.00000 -0.00069 -0.00067 2.82240 R3 2.08757 0.00043 0.00000 -0.00057 -0.00057 2.08701 R4 2.08227 0.00003 0.00000 -0.00030 -0.00030 2.08197 R5 2.92421 0.00015 0.00000 0.00054 0.00049 2.92471 R6 2.08878 0.00009 0.00000 0.00086 0.00086 2.08964 R7 2.08765 0.00003 0.00000 -0.00148 -0.00148 2.08618 R8 2.95528 -0.00036 0.00000 -0.00092 -0.00095 2.95433 R9 2.08680 0.00001 0.00000 -0.00054 -0.00054 2.08626 R10 2.09093 -0.00009 0.00000 -0.00041 -0.00041 2.09052 R11 2.79851 -0.00013 0.00000 0.00403 0.00405 2.80256 R12 2.09224 -0.00015 0.00000 -0.00108 -0.00108 2.09116 R13 2.08276 -0.00010 0.00000 -0.00288 -0.00288 2.07988 R14 2.71713 -0.00119 0.00000 -0.00304 -0.00300 2.71414 R15 2.62941 0.00365 0.00000 0.00452 0.00452 2.63393 R16 2.03938 -0.00031 0.00000 0.00096 0.00096 2.04035 R17 2.83312 -0.00107 0.00000 -0.00790 -0.00805 2.82507 R18 2.90796 0.00012 0.00000 0.00018 0.00012 2.90808 R19 2.09614 0.00053 0.00000 -0.00004 -0.00004 2.09611 R20 2.09105 0.00002 0.00000 0.00212 0.00212 2.09317 R21 2.65177 -0.00114 0.00000 0.00124 0.00128 2.65304 R22 2.04949 -0.00086 0.00000 0.00051 0.00051 2.05001 R23 2.82672 -0.00101 0.00000 -0.00383 -0.00373 2.82299 R24 2.90471 0.00065 0.00000 0.00335 0.00352 2.90823 R25 2.09666 0.00004 0.00000 0.00012 0.00012 2.09678 R26 2.09532 -0.00012 0.00000 -0.00283 -0.00283 2.09249 R27 2.90292 -0.00012 0.00000 -0.00380 -0.00389 2.89903 R28 2.08896 -0.00006 0.00000 -0.00041 -0.00041 2.08855 R29 2.09328 -0.00009 0.00000 0.00016 0.00016 2.09344 R30 2.09210 0.00002 0.00000 0.00068 0.00068 2.09279 R31 2.08849 -0.00001 0.00000 0.00020 0.00020 2.08869 A1 1.80689 -0.00009 0.00000 -0.00346 -0.00357 1.80332 A2 1.91277 0.00006 0.00000 0.00131 0.00133 1.91411 A3 1.92981 0.00010 0.00000 0.00000 0.00004 1.92985 A4 1.97638 -0.00015 0.00000 0.00166 0.00168 1.97806 A5 1.97312 0.00011 0.00000 0.00023 0.00027 1.97339 A6 1.86512 -0.00001 0.00000 0.00026 0.00024 1.86536 A7 2.01017 -0.00009 0.00000 -0.00646 -0.00668 2.00349 A8 1.89602 0.00005 0.00000 -0.00293 -0.00289 1.89312 A9 1.88888 0.00004 0.00000 0.00603 0.00611 1.89499 A10 1.90298 -0.00002 0.00000 -0.00103 -0.00101 1.90197 A11 1.89993 0.00004 0.00000 0.00434 0.00442 1.90436 A12 1.86015 -0.00002 0.00000 0.00056 0.00054 1.86069 A13 2.01163 -0.00030 0.00000 -0.00682 -0.00704 2.00459 A14 1.90295 0.00001 0.00000 0.00028 0.00036 1.90332 A15 1.89923 0.00015 0.00000 0.00173 0.00176 1.90099 A16 1.89360 0.00003 0.00000 0.00391 0.00398 1.89757 A17 1.88923 0.00013 0.00000 0.00001 0.00006 1.88929 A18 1.86154 0.00000 0.00000 0.00148 0.00144 1.86298 A19 1.81032 0.00023 0.00000 -0.00366 -0.00380 1.80652 A20 1.91918 -0.00022 0.00000 -0.00123 -0.00121 1.91797 A21 1.93304 0.00020 0.00000 0.00431 0.00436 1.93740 A22 1.94995 0.00002 0.00000 -0.00102 -0.00100 1.94895 A23 1.98961 -0.00043 0.00000 -0.00241 -0.00234 1.98727 A24 1.86240 0.00018 0.00000 0.00387 0.00385 1.86624 A25 1.97734 0.00017 0.00000 0.00556 0.00548 1.98282 A26 2.35416 -0.00364 0.00000 0.00000 0.00000 2.35416 A27 1.86972 0.00330 0.00000 -0.00113 -0.00112 1.86859 A28 1.93225 0.00066 0.00000 0.00770 0.00760 1.93985 A29 2.06111 -0.00043 0.00000 -0.01079 -0.01082 2.05029 A30 2.12500 -0.00030 0.00000 -0.00764 -0.00767 2.11733 A31 1.93317 -0.00051 0.00000 0.00082 -0.00015 1.93303 A32 1.90485 -0.00018 0.00000 0.00359 0.00385 1.90869 A33 1.93914 0.00046 0.00000 -0.00078 -0.00048 1.93866 A34 1.91776 0.00015 0.00000 0.00780 0.00812 1.92588 A35 1.91648 0.00030 0.00000 -0.00611 -0.00591 1.91057 A36 1.85067 -0.00021 0.00000 -0.00534 -0.00545 1.84522 A37 2.07099 0.00132 0.00000 0.02999 0.02950 2.10049 A38 2.03144 -0.00033 0.00000 -0.01110 -0.01093 2.02051 A39 2.16918 -0.00102 0.00000 -0.01978 -0.01950 2.14968 A40 1.90091 0.00245 0.00000 -0.01119 -0.01189 1.88903 A41 2.23938 -0.00242 0.00000 0.01196 0.01116 2.25054 A42 2.14286 -0.00002 0.00000 -0.00016 -0.00138 2.14148 A43 1.95572 -0.00042 0.00000 -0.01040 -0.01070 1.94502 A44 1.89643 -0.00004 0.00000 0.00193 0.00195 1.89838 A45 1.92473 0.00013 0.00000 0.00918 0.00932 1.93406 A46 1.92529 -0.00001 0.00000 0.00499 0.00529 1.93058 A47 1.90924 0.00044 0.00000 -0.00435 -0.00445 1.90479 A48 1.84947 -0.00009 0.00000 -0.00065 -0.00070 1.84877 A49 1.95601 0.00019 0.00000 0.00024 0.00025 1.95626 A50 1.91862 -0.00025 0.00000 0.00050 0.00057 1.91919 A51 1.90538 0.00013 0.00000 -0.00265 -0.00273 1.90265 A52 1.91841 -0.00016 0.00000 0.00077 0.00083 1.91924 A53 1.90978 -0.00001 0.00000 -0.00088 -0.00095 1.90883 A54 1.85271 0.00009 0.00000 0.00208 0.00209 1.85479 A55 1.94643 -0.00031 0.00000 -0.00135 -0.00186 1.94458 A56 1.90625 0.00033 0.00000 0.00007 0.00014 1.90640 A57 1.91874 -0.00005 0.00000 0.00132 0.00156 1.92029 A58 1.91549 -0.00017 0.00000 -0.00010 0.00005 1.91554 A59 1.91786 0.00028 0.00000 0.00182 0.00198 1.91984 A60 1.85690 -0.00007 0.00000 -0.00179 -0.00187 1.85503 D1 -0.84686 0.00015 0.00000 -0.02075 -0.02072 -0.86758 D2 1.29289 0.00010 0.00000 -0.02888 -0.02887 1.26402 D3 -2.97717 0.00012 0.00000 -0.02656 -0.02653 -3.00370 D4 1.26658 -0.00005 0.00000 -0.02010 -0.02010 1.24648 D5 -2.87686 -0.00009 0.00000 -0.02823 -0.02825 -2.90511 D6 -0.86373 -0.00007 0.00000 -0.02591 -0.02591 -0.88964 D7 -2.96502 0.00003 0.00000 -0.01899 -0.01897 -2.98400 D8 -0.82528 -0.00002 0.00000 -0.02712 -0.02712 -0.85240 D9 1.18785 0.00000 0.00000 -0.02480 -0.02478 1.16307 D10 1.09202 -0.00035 0.00000 -0.00486 -0.00489 1.08713 D11 -1.47526 -0.00015 0.00000 0.01396 0.01394 -1.46132 D12 -0.97792 -0.00028 0.00000 -0.00513 -0.00512 -0.98305 D13 2.73798 -0.00009 0.00000 0.01369 0.01371 2.75169 D14 -3.10241 -0.00023 0.00000 -0.00691 -0.00693 -3.10934 D15 0.61350 -0.00004 0.00000 0.01191 0.01190 0.62539 D16 0.77456 0.00032 0.00000 0.03929 0.03927 0.81383 D17 2.90841 0.00016 0.00000 0.03982 0.03981 2.94822 D18 -1.35071 0.00025 0.00000 0.04268 0.04270 -1.30801 D19 -1.36146 0.00034 0.00000 0.04849 0.04849 -1.31297 D20 0.77239 0.00018 0.00000 0.04902 0.04903 0.82142 D21 2.79645 0.00027 0.00000 0.05188 0.05192 2.84837 D22 2.89891 0.00035 0.00000 0.04600 0.04597 2.94488 D23 -1.25043 0.00019 0.00000 0.04653 0.04651 -1.20392 D24 0.77364 0.00027 0.00000 0.04939 0.04940 0.82304 D25 -0.79651 -0.00022 0.00000 -0.02398 -0.02394 -0.82046 D26 1.29104 -0.00017 0.00000 -0.02781 -0.02781 1.26323 D27 -2.93802 0.00005 0.00000 -0.02118 -0.02115 -2.95917 D28 -2.93538 -0.00005 0.00000 -0.02261 -0.02257 -2.95795 D29 -0.84782 0.00000 0.00000 -0.02644 -0.02643 -0.87426 D30 1.20630 0.00021 0.00000 -0.01981 -0.01978 1.18652 D31 1.33413 -0.00013 0.00000 -0.02640 -0.02640 1.30774 D32 -2.86150 -0.00009 0.00000 -0.03023 -0.03026 -2.89176 D33 -0.80738 0.00013 0.00000 -0.02360 -0.02360 -0.83098 D34 1.07188 -0.00023 0.00000 -0.00290 -0.00292 1.06896 D35 -1.57750 -0.00091 0.00000 -0.01556 -0.01558 -1.59308 D36 -0.99454 -0.00011 0.00000 0.00120 0.00121 -0.99333 D37 2.63926 -0.00079 0.00000 -0.01146 -0.01145 2.62782 D38 -3.10763 -0.00006 0.00000 -0.00136 -0.00138 -3.10901 D39 0.52617 -0.00074 0.00000 -0.01402 -0.01403 0.51214 D40 -1.33801 0.00053 0.00000 0.01742 0.01744 -1.32057 D41 1.20483 0.00029 0.00000 -0.00313 -0.00314 1.20169 D42 1.44561 -0.00074 0.00000 0.02638 0.02641 1.47202 D43 -2.29474 -0.00097 0.00000 0.00583 0.00583 -2.28890 D44 3.06188 0.00059 0.00000 0.02032 0.02029 3.08216 D45 -0.08852 0.00173 0.00000 0.09898 0.09896 0.01044 D46 0.39176 0.00042 0.00000 0.00688 0.00691 0.39866 D47 -2.75864 0.00156 0.00000 0.08555 0.08558 -2.67306 D48 -0.68115 0.00060 0.00000 0.07577 0.07574 -0.60541 D49 2.30463 0.00029 0.00000 0.06786 0.06762 2.37225 D50 1.43242 0.00036 0.00000 0.08833 0.08831 1.52073 D51 -1.86499 0.00004 0.00000 0.08042 0.08018 -1.78481 D52 -2.81615 0.00025 0.00000 0.08354 0.08370 -2.73245 D53 0.16963 -0.00006 0.00000 0.07563 0.07558 0.24520 D54 0.92496 -0.00045 0.00000 -0.03236 -0.03237 0.89259 D55 -1.19522 -0.00026 0.00000 -0.03141 -0.03133 -1.22655 D56 3.05669 -0.00034 0.00000 -0.03004 -0.03004 3.02665 D57 -1.18095 0.00000 0.00000 -0.04248 -0.04247 -1.22343 D58 2.98205 0.00019 0.00000 -0.04154 -0.04143 2.94062 D59 0.95077 0.00011 0.00000 -0.04017 -0.04014 0.91063 D60 3.07313 -0.00001 0.00000 -0.03699 -0.03711 3.03602 D61 0.95295 0.00018 0.00000 -0.03604 -0.03607 0.91688 D62 -1.07833 0.00010 0.00000 -0.03467 -0.03478 -1.11311 D63 -2.64505 0.00028 0.00000 -0.00039 -0.00120 -2.64625 D64 0.50476 -0.00077 0.00000 -0.07388 -0.07398 0.43078 D65 0.66559 0.00053 0.00000 0.00685 0.00626 0.67185 D66 -2.46778 -0.00052 0.00000 -0.06665 -0.06652 -2.53431 D67 2.62860 -0.00048 0.00000 -0.06453 -0.06506 2.56354 D68 -1.52272 -0.00079 0.00000 -0.06371 -0.06404 -1.58676 D69 0.49731 -0.00085 0.00000 -0.05830 -0.05854 0.43877 D70 -0.52290 0.00081 0.00000 0.02394 0.02373 -0.49918 D71 1.60896 0.00050 0.00000 0.02477 0.02474 1.63371 D72 -2.65419 0.00044 0.00000 0.03017 0.03024 -2.62395 D73 0.74941 0.00012 0.00000 0.03173 0.03159 0.78100 D74 2.88829 -0.00013 0.00000 0.03323 0.03323 2.92153 D75 -1.36924 -0.00009 0.00000 0.03450 0.03450 -1.33474 D76 -1.36590 0.00045 0.00000 0.03284 0.03270 -1.33320 D77 0.77298 0.00020 0.00000 0.03434 0.03434 0.80733 D78 2.79863 0.00025 0.00000 0.03561 0.03561 2.83424 D79 2.88951 0.00031 0.00000 0.03331 0.03314 2.92265 D80 -1.25479 0.00006 0.00000 0.03481 0.03478 -1.22001 D81 0.77086 0.00011 0.00000 0.03608 0.03604 0.80690 D82 -0.98977 -0.00033 0.00000 -0.02902 -0.02878 -1.01855 D83 1.12505 -0.00022 0.00000 -0.02988 -0.02979 1.09526 D84 -3.12200 -0.00025 0.00000 -0.03104 -0.03088 3.13031 D85 -3.12877 -0.00003 0.00000 -0.03036 -0.03028 3.12414 D86 -1.01396 0.00008 0.00000 -0.03122 -0.03128 -1.04524 D87 1.02218 0.00005 0.00000 -0.03239 -0.03237 0.98981 D88 1.12635 -0.00004 0.00000 -0.03281 -0.03272 1.09363 D89 -3.04202 0.00006 0.00000 -0.03367 -0.03373 -3.07575 D90 -1.00588 0.00004 0.00000 -0.03484 -0.03481 -1.04070 Item Value Threshold Converged? Maximum Force 0.003647 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.200860 0.001800 NO RMS Displacement 0.047762 0.001200 NO Predicted change in Energy=-5.599143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.706726 -1.338765 -0.406876 2 6 0 2.866437 -0.328861 -0.698666 3 6 0 2.506945 1.157921 -0.462904 4 6 0 1.769810 1.450058 0.884462 5 6 0 0.714113 0.409649 0.934364 6 6 0 1.228323 -0.931336 0.948051 7 1 0 3.430158 1.762170 -0.500019 8 1 0 3.730965 -0.594960 -0.062623 9 1 0 3.192278 -0.460375 -1.745208 10 1 0 0.931924 -1.251174 -1.188989 11 1 0 2.078606 -2.375316 -0.439708 12 1 0 2.477904 1.354463 1.729454 13 1 0 1.381601 2.479706 0.906583 14 1 0 1.763051 -1.318594 1.802370 15 1 0 1.863849 1.507340 -1.292443 16 6 0 -2.162608 -1.558433 -0.070242 17 6 0 -1.082628 -0.963131 0.774840 18 6 0 -0.613251 0.334414 0.515843 19 6 0 -1.438596 1.367336 -0.179500 20 6 0 -2.448504 0.723439 -1.145892 21 6 0 -3.164152 -0.478364 -0.515825 22 1 0 -0.817782 -1.523359 1.665250 23 1 0 -1.708364 -2.051285 -0.954046 24 1 0 -2.700586 -2.357984 0.475840 25 1 0 -1.963239 1.978287 0.583800 26 1 0 -0.795453 2.071231 -0.742535 27 1 0 -3.189803 1.475121 -1.472911 28 1 0 -1.915002 0.395612 -2.059745 29 1 0 -3.754921 -0.145323 0.359694 30 1 0 -3.887799 -0.906188 -1.233433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565240 0.000000 3 C 2.622390 1.547689 0.000000 4 C 3.073934 2.621725 1.563364 0.000000 5 C 2.416849 2.800836 2.393013 1.483050 0.000000 6 C 1.493551 2.399598 2.826776 2.443008 1.436259 7 H 3.548900 2.174777 1.104001 2.184252 3.356139 8 H 2.183872 1.105788 2.175096 2.987507 3.332359 9 H 2.183935 1.103956 2.175515 3.548004 3.752113 10 H 1.104396 2.198503 2.968438 3.506837 2.704515 11 H 1.101731 2.208102 3.559182 4.059836 3.392042 12 H 3.523081 2.979984 2.201341 1.106592 2.153090 13 H 4.051124 3.559440 2.211110 1.100623 2.175189 14 H 2.210056 2.907269 3.437727 2.916854 2.200121 15 H 2.984834 2.174717 1.106256 2.179688 2.735962 16 C 3.890157 5.215176 5.416409 5.042459 3.627411 17 C 3.052547 4.262467 4.349241 3.737901 2.266771 18 C 3.005534 3.744756 3.372200 2.656976 1.393814 19 C 4.155446 4.656171 3.961245 3.381231 2.606149 20 C 4.697315 5.436538 5.021127 4.737561 3.798431 21 C 4.947485 6.035212 5.902674 5.479379 4.234685 22 H 3.271226 4.537443 4.772012 4.018267 2.572434 23 H 3.531277 4.894974 5.320625 5.266613 3.935821 24 H 4.608947 6.040575 6.353047 5.886646 4.419300 25 H 5.045088 5.503946 4.663811 3.782205 3.122776 26 H 4.242834 4.378562 3.437755 3.100573 2.802077 27 H 5.747207 6.366463 5.794279 5.491412 4.708585 28 H 4.342459 5.023899 4.762839 4.833017 3.984612 29 H 5.642828 6.707920 6.448726 5.774363 4.539879 30 H 5.671774 6.799925 6.763653 6.484282 5.254366 6 7 8 9 10 6 C 0.000000 7 H 3.768283 0.000000 8 H 2.719895 2.416167 0.000000 9 H 3.366389 2.558669 1.771832 0.000000 10 H 2.181075 3.974430 3.087709 2.458444 0.000000 11 H 2.175761 4.353059 2.458078 2.571303 1.772004 12 H 2.719728 2.458366 2.929498 3.984626 4.206745 13 H 3.414736 2.586499 3.989041 4.353691 4.302685 14 H 1.079705 4.191819 2.806159 3.919763 3.105406 15 H 3.372069 1.773753 3.068916 2.416945 2.913518 16 C 3.595635 6.518447 5.971812 5.717172 3.304865 17 C 2.317651 5.423815 4.899752 4.987808 2.828075 18 C 2.276033 4.406770 4.480020 4.497344 2.794299 19 C 3.696988 4.895242 5.530698 5.218904 3.673558 20 C 4.543340 6.004564 6.410732 5.794741 3.915130 21 C 4.652091 6.964565 6.910978 6.474250 4.222348 22 H 2.247534 5.790343 4.953641 5.370451 3.358903 23 H 3.673744 6.415060 5.701036 5.212795 2.768844 24 H 4.206499 7.450772 6.690519 6.577221 4.146301 25 H 4.334126 5.505461 6.281992 6.160414 4.685527 26 H 3.996143 4.243834 5.297104 4.828704 3.771144 27 H 5.583183 6.697224 7.360108 6.674673 4.949943 28 H 4.548420 5.733321 6.070146 5.188059 3.402221 29 H 5.079045 7.483515 7.511259 7.265910 5.058442 30 H 5.561853 7.823715 7.714481 7.112535 4.832258 11 12 13 14 15 11 H 0.000000 12 H 4.333123 0.000000 13 H 5.086212 1.773462 0.000000 14 H 2.498630 2.767954 3.921100 0.000000 15 H 3.980992 3.087442 2.452300 4.192128 0.000000 16 C 4.334940 5.766994 5.460968 4.356031 5.206256 17 C 3.669168 4.354299 4.235907 3.046319 4.365617 18 C 3.937234 3.473988 2.955400 3.167713 3.283547 19 C 5.142554 4.356976 3.220318 4.625211 3.487748 20 C 5.531338 5.738928 4.686879 5.531667 4.385472 21 C 5.575907 6.342974 5.606897 5.509750 5.461405 22 H 3.680454 4.375788 4.630052 2.592572 5.012407 23 H 3.835451 6.027033 5.791347 4.492815 5.053616 24 H 4.866129 6.493887 6.344528 4.771171 6.237117 25 H 6.028096 4.628760 3.397582 5.122458 4.288202 26 H 5.303178 4.164054 2.761522 4.951101 2.773492 27 H 6.606778 6.510960 5.250611 6.562247 5.056976 28 H 5.123619 5.880055 4.900014 5.602010 4.013030 29 H 6.296185 6.555433 5.794283 5.822876 6.085345 30 H 6.195670 7.376409 6.618951 6.427930 6.237792 16 17 18 19 20 16 C 0.000000 17 C 1.494960 0.000000 18 C 2.515328 1.403930 0.000000 19 C 3.016000 2.543336 1.493861 0.000000 20 C 2.538838 2.898163 2.506163 1.538971 0.000000 21 C 1.538890 2.496710 2.869153 2.548974 1.534101 22 H 2.195842 1.084817 2.194149 3.484914 3.950933 23 H 1.109211 2.136509 3.008555 3.515632 2.878142 24 H 1.107659 2.157036 3.406989 3.987493 3.491236 25 H 3.602208 3.076347 2.128239 1.109566 2.191338 26 H 3.936439 3.404739 2.152497 1.107298 2.170672 27 H 3.496436 3.929078 3.448909 2.179738 1.105212 28 H 2.799593 3.251754 2.886512 2.169454 1.107800 29 H 2.171907 2.825297 3.181920 2.818551 2.174456 30 H 2.180532 3.450418 3.914297 3.504038 2.175986 21 22 23 24 25 21 C 0.000000 22 H 3.369652 0.000000 23 H 2.187564 2.816479 0.000000 24 H 2.175147 2.378287 1.767242 0.000000 25 H 2.947287 3.839678 4.320576 4.399839 0.000000 26 H 3.487486 4.326546 4.227680 4.973119 1.769612 27 H 2.175494 4.946253 3.859977 4.327778 2.446977 28 H 2.169769 4.331504 2.693060 3.824739 3.081480 29 H 1.107456 3.497176 3.089821 2.453768 2.787484 30 H 1.105287 4.267115 2.477749 2.537479 3.914902 26 27 28 29 30 26 H 0.000000 27 H 2.573268 0.000000 28 H 2.407515 1.770546 0.000000 29 H 3.858298 2.510705 3.087328 0.000000 30 H 4.320718 2.493026 2.503877 1.770488 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 1.537893 -1.436694 -0.656484 2 6 0 2.765421 -0.514085 -0.959703 3 6 0 2.573547 0.970907 -0.568138 4 6 0 1.975279 1.202533 0.857531 5 6 0 0.829220 0.262679 0.909106 6 6 0 1.208266 -1.115070 0.764290 7 1 0 3.546168 1.489218 -0.632797 8 1 0 3.646126 -0.915942 -0.425253 9 1 0 2.994748 -0.576898 -2.037749 10 1 0 0.717309 -1.206428 -1.358845 11 1 0 1.802136 -2.495291 -0.809318 12 1 0 2.733757 0.964572 1.627357 13 1 0 1.693326 2.256772 1.000547 14 1 0 1.766719 -1.627258 1.533418 15 1 0 1.905768 1.453163 -1.306584 16 6 0 -2.296544 -1.332729 -0.008707 17 6 0 -1.101007 -0.919624 0.788125 18 6 0 -0.527483 0.348118 0.601254 19 6 0 -1.298322 1.512202 0.069899 20 6 0 -2.438516 1.055800 -0.857510 21 6 0 -3.218219 -0.129046 -0.272987 22 1 0 -0.824563 -1.582036 1.601523 23 1 0 -1.962848 -1.780650 -0.967020 24 1 0 -2.866829 -2.127155 0.511457 25 1 0 -1.699547 2.094843 0.924701 26 1 0 -0.634441 2.203766 -0.484275 27 1 0 -3.125190 1.899125 -1.054424 28 1 0 -2.012247 0.767061 -1.838401 29 1 0 -3.703756 0.173653 0.675215 30 1 0 -4.033859 -0.420468 -0.959618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7699849 0.6488414 0.5755675 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 415.2646204474 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002195 0.001150 0.004048 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) = 0.882742525695E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0020 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 -0.000218804 0.000013572 -0.000182177 2 6 -0.000285586 0.000217920 0.000499228 3 6 0.000078597 -0.000162868 -0.000040579 4 6 -0.001211766 -0.000380096 0.000665307 5 6 0.003013358 -0.000588359 -0.002707831 6 6 0.000988160 0.000389791 0.000300259 7 1 -0.000024643 0.000087491 -0.000102012 8 1 0.000017220 -0.000020902 0.000015576 9 1 0.000032770 0.000066038 -0.000023629 10 1 -0.000642743 0.000028070 -0.000034335 11 1 0.000068056 -0.000047195 0.000033341 12 1 -0.000257846 0.000269016 0.000334073 13 1 -0.000426010 0.000339967 -0.000552575 14 1 0.000202756 -0.000200360 0.000066514 15 1 -0.000106224 -0.000098827 0.000032404 16 6 -0.002046615 0.000291492 0.000990939 17 6 0.002491832 0.000046937 -0.000006158 18 6 -0.002829194 -0.001001361 0.001969802 19 6 0.000893250 0.000448901 -0.001083795 20 6 0.000505464 0.000276237 -0.000376619 21 6 -0.000556824 -0.000198332 -0.000337498 22 1 -0.000695543 -0.000170374 0.000704290 23 1 0.000418717 0.000272161 -0.000450075 24 1 0.000238377 -0.000278921 -0.000220643 25 1 -0.000533253 -0.000357414 -0.000141107 26 1 0.000771200 0.000477688 0.000621445 27 1 0.000129090 0.000175611 0.000159199 28 1 -0.000131720 0.000048304 -0.000092305 29 1 0.000046178 0.000125239 -0.000092692 30 1 0.000071747 -0.000069424 0.000051656 ------------------------------------------------------------------- Cartesian Forces: Max 0.003013358 RMS 0.000766134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004440510 RMS 0.000614955 Search for a saddle point. Step number 22 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06968 0.00157 0.00213 0.00318 0.00815 Eigenvalues --- 0.00858 0.01304 0.01543 0.01832 0.02089 Eigenvalues --- 0.02597 0.02924 0.03090 0.03097 0.03127 Eigenvalues --- 0.03139 0.03315 0.03393 0.03431 0.03460 Eigenvalues --- 0.03612 0.03710 0.04483 0.04507 0.04668 Eigenvalues --- 0.04736 0.05539 0.05976 0.06113 0.06559 Eigenvalues --- 0.06613 0.06744 0.06791 0.06815 0.07160 Eigenvalues --- 0.07180 0.07247 0.07273 0.07728 0.08099 Eigenvalues --- 0.08974 0.09184 0.09533 0.09541 0.09978 Eigenvalues --- 0.11381 0.12839 0.13243 0.13909 0.14235 Eigenvalues --- 0.16163 0.16448 0.23609 0.24412 0.24462 Eigenvalues --- 0.24658 0.25174 0.25386 0.25396 0.25399 Eigenvalues --- 0.25435 0.25454 0.25529 0.25562 0.25833 Eigenvalues --- 0.26268 0.26737 0.26965 0.27213 0.27528 Eigenvalues --- 0.27984 0.30687 0.31404 0.34429 0.34468 Eigenvalues --- 0.35680 0.35826 0.38307 0.39051 0.43152 Eigenvalues --- 0.43644 0.48520 0.54735 0.60993 Eigenvectors required to have negative eigenvalues: D65 A40 A27 D42 A41 1 -0.30044 0.28416 0.28362 -0.18229 -0.18076 A25 D40 D49 D36 D66 1 -0.17655 -0.17448 0.15007 0.14976 -0.14557 RFO step: Lambda0=6.427877289D-05 Lambda=-5.15854670D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04505465 RMS(Int)= 0.00072811 Iteration 2 RMS(Cart)= 0.00106172 RMS(Int)= 0.00008306 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00008306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95788 -0.00002 0.00000 -0.00047 -0.00055 2.95732 R2 2.82240 -0.00034 0.00000 -0.00258 -0.00258 2.81982 R3 2.08701 0.00048 0.00000 0.00377 0.00377 2.09077 R4 2.08197 0.00007 0.00000 -0.00075 -0.00075 2.08122 R5 2.92471 -0.00023 0.00000 -0.00112 -0.00115 2.92356 R6 2.08964 0.00003 0.00000 0.00042 0.00042 2.09006 R7 2.08618 0.00002 0.00000 -0.00048 -0.00048 2.08569 R8 2.95433 -0.00024 0.00000 0.00218 0.00220 2.95653 R9 2.08626 0.00003 0.00000 -0.00073 -0.00073 2.08552 R10 2.09052 0.00001 0.00000 0.00077 0.00077 2.09129 R11 2.80256 -0.00139 0.00000 -0.00371 -0.00362 2.79894 R12 2.09116 0.00007 0.00000 -0.00115 -0.00115 2.09001 R13 2.07988 0.00046 0.00000 0.00311 0.00311 2.08299 R14 2.71414 -0.00015 0.00000 0.00408 0.00410 2.71824 R15 2.63393 0.00065 0.00000 -0.00412 -0.00412 2.62981 R16 2.04035 0.00022 0.00000 -0.00203 -0.00203 2.03832 R17 2.82507 0.00129 0.00000 0.00494 0.00493 2.83000 R18 2.90808 0.00050 0.00000 -0.00063 -0.00065 2.90743 R19 2.09611 0.00041 0.00000 0.00406 0.00406 2.10016 R20 2.09317 -0.00002 0.00000 -0.00007 -0.00007 2.09310 R21 2.65304 -0.00031 0.00000 0.00089 0.00093 2.65397 R22 2.05001 0.00050 0.00000 -0.00064 -0.00064 2.04937 R23 2.82299 -0.00004 0.00000 0.00276 0.00279 2.82578 R24 2.90823 -0.00038 0.00000 -0.00392 -0.00391 2.90433 R25 2.09678 -0.00004 0.00000 0.00027 0.00027 2.09705 R26 2.09249 0.00044 0.00000 0.00082 0.00082 2.09331 R27 2.89903 0.00051 0.00000 0.00185 0.00181 2.90084 R28 2.08855 -0.00001 0.00000 -0.00069 -0.00069 2.08786 R29 2.09344 0.00000 0.00000 0.00020 0.00020 2.09364 R30 2.09279 -0.00006 0.00000 -0.00070 -0.00070 2.09209 R31 2.08869 -0.00005 0.00000 -0.00014 -0.00014 2.08855 A1 1.80332 -0.00002 0.00000 -0.00955 -0.00985 1.79347 A2 1.91411 0.00007 0.00000 0.00409 0.00407 1.91818 A3 1.92985 0.00017 0.00000 0.00469 0.00482 1.93468 A4 1.97806 -0.00015 0.00000 -0.00626 -0.00616 1.97190 A5 1.97339 -0.00009 0.00000 0.00584 0.00593 1.97932 A6 1.86536 0.00003 0.00000 0.00135 0.00130 1.86666 A7 2.00349 -0.00015 0.00000 -0.00833 -0.00862 1.99488 A8 1.89312 0.00007 0.00000 0.00077 0.00080 1.89392 A9 1.89499 0.00006 0.00000 0.00395 0.00408 1.89907 A10 1.90197 0.00020 0.00000 0.00040 0.00049 1.90245 A11 1.90436 -0.00015 0.00000 0.00368 0.00376 1.90811 A12 1.86069 -0.00002 0.00000 0.00006 0.00001 1.86071 A13 2.00459 0.00008 0.00000 -0.00349 -0.00363 2.00096 A14 1.90332 0.00014 0.00000 0.00443 0.00446 1.90778 A15 1.90099 -0.00018 0.00000 -0.00218 -0.00215 1.89885 A16 1.89757 -0.00003 0.00000 0.00334 0.00342 1.90100 A17 1.88929 -0.00002 0.00000 -0.00181 -0.00183 1.88747 A18 1.86298 0.00002 0.00000 -0.00013 -0.00014 1.86284 A19 1.80652 -0.00031 0.00000 -0.00305 -0.00312 1.80340 A20 1.91797 0.00038 0.00000 0.00883 0.00884 1.92682 A21 1.93740 -0.00012 0.00000 -0.00737 -0.00736 1.93004 A22 1.94895 0.00002 0.00000 0.00301 0.00303 1.95197 A23 1.98727 0.00003 0.00000 -0.00084 -0.00087 1.98640 A24 1.86624 0.00001 0.00000 -0.00025 -0.00024 1.86601 A25 1.98282 0.00073 0.00000 0.01032 0.01023 1.99305 A26 2.35416 -0.00316 0.00000 -0.00596 -0.00596 2.34820 A27 1.86859 0.00232 0.00000 -0.01002 -0.01004 1.85856 A28 1.93985 -0.00046 0.00000 -0.01361 -0.01375 1.92610 A29 2.05029 0.00045 0.00000 0.01457 0.01454 2.06483 A30 2.11733 0.00009 0.00000 0.01256 0.01250 2.12983 A31 1.93303 0.00064 0.00000 0.01916 0.01895 1.95197 A32 1.90869 -0.00031 0.00000 -0.00951 -0.00951 1.89918 A33 1.93866 -0.00023 0.00000 -0.00456 -0.00449 1.93416 A34 1.92588 -0.00048 0.00000 -0.00587 -0.00575 1.92013 A35 1.91057 0.00021 0.00000 -0.00031 -0.00028 1.91029 A36 1.84522 0.00012 0.00000 -0.00005 -0.00011 1.84510 A37 2.10049 -0.00125 0.00000 -0.01025 -0.01057 2.08992 A38 2.02051 0.00021 0.00000 0.00729 0.00738 2.02789 A39 2.14968 0.00095 0.00000 0.00033 0.00042 2.15010 A40 1.88903 0.00341 0.00000 0.00246 0.00240 1.89143 A41 2.25054 -0.00444 0.00000 -0.01081 -0.01084 2.23970 A42 2.14148 0.00101 0.00000 0.00653 0.00622 2.14770 A43 1.94502 0.00014 0.00000 -0.00528 -0.00544 1.93957 A44 1.89838 0.00018 0.00000 0.00289 0.00289 1.90127 A45 1.93406 -0.00057 0.00000 -0.00255 -0.00247 1.93158 A46 1.93058 -0.00029 0.00000 -0.00638 -0.00638 1.92420 A47 1.90479 0.00053 0.00000 0.01095 0.01105 1.91584 A48 1.84877 0.00001 0.00000 0.00054 0.00054 1.84930 A49 1.95626 -0.00024 0.00000 -0.00920 -0.00958 1.94668 A50 1.91919 -0.00004 0.00000 0.00249 0.00260 1.92179 A51 1.90265 0.00009 0.00000 0.00273 0.00285 1.90550 A52 1.91924 0.00018 0.00000 0.00456 0.00470 1.92394 A53 1.90883 0.00007 0.00000 0.00019 0.00028 1.90911 A54 1.85479 -0.00004 0.00000 -0.00030 -0.00037 1.85443 A55 1.94458 -0.00017 0.00000 0.00254 0.00227 1.94685 A56 1.90640 0.00003 0.00000 -0.00043 -0.00033 1.90607 A57 1.92029 0.00010 0.00000 -0.00181 -0.00175 1.91855 A58 1.91554 0.00007 0.00000 0.00036 0.00036 1.91590 A59 1.91984 0.00000 0.00000 -0.00167 -0.00152 1.91832 A60 1.85503 -0.00001 0.00000 0.00094 0.00090 1.85593 D1 -0.86758 -0.00023 0.00000 -0.04248 -0.04248 -0.91006 D2 1.26402 -0.00001 0.00000 -0.04708 -0.04711 1.21691 D3 -3.00370 0.00003 0.00000 -0.04451 -0.04449 -3.04819 D4 1.24648 -0.00038 0.00000 -0.05315 -0.05319 1.19328 D5 -2.90511 -0.00017 0.00000 -0.05775 -0.05782 -2.96293 D6 -0.88964 -0.00013 0.00000 -0.05518 -0.05520 -0.94484 D7 -2.98400 -0.00020 0.00000 -0.04618 -0.04615 -3.03015 D8 -0.85240 0.00001 0.00000 -0.05078 -0.05078 -0.90318 D9 1.16307 0.00005 0.00000 -0.04821 -0.04816 1.11491 D10 1.08713 -0.00021 0.00000 0.02421 0.02414 1.11127 D11 -1.46132 -0.00035 0.00000 0.00015 0.00013 -1.46120 D12 -0.98305 -0.00021 0.00000 0.02839 0.02835 -0.95470 D13 2.75169 -0.00034 0.00000 0.00433 0.00434 2.75603 D14 -3.10934 -0.00007 0.00000 0.02689 0.02680 -3.08253 D15 0.62539 -0.00020 0.00000 0.00283 0.00279 0.62819 D16 0.81383 0.00006 0.00000 0.02732 0.02724 0.84107 D17 2.94822 0.00018 0.00000 0.03263 0.03258 2.98080 D18 -1.30801 0.00018 0.00000 0.03372 0.03369 -1.27433 D19 -1.31297 -0.00008 0.00000 0.03178 0.03176 -1.28122 D20 0.82142 0.00004 0.00000 0.03709 0.03710 0.85852 D21 2.84837 0.00003 0.00000 0.03818 0.03820 2.88657 D22 2.94488 -0.00009 0.00000 0.02945 0.02938 2.97426 D23 -1.20392 0.00004 0.00000 0.03476 0.03473 -1.16919 D24 0.82304 0.00003 0.00000 0.03585 0.03583 0.85887 D25 -0.82046 0.00013 0.00000 0.00311 0.00311 -0.81735 D26 1.26323 0.00017 0.00000 0.00917 0.00918 1.27241 D27 -2.95917 0.00035 0.00000 0.00988 0.00987 -2.94930 D28 -2.95795 -0.00008 0.00000 -0.00279 -0.00279 -2.96074 D29 -0.87426 -0.00005 0.00000 0.00327 0.00327 -0.87098 D30 1.18652 0.00013 0.00000 0.00398 0.00397 1.19049 D31 1.30774 -0.00007 0.00000 -0.00344 -0.00346 1.30428 D32 -2.89176 -0.00004 0.00000 0.00262 0.00261 -2.88915 D33 -0.83098 0.00014 0.00000 0.00333 0.00330 -0.82768 D34 1.06896 0.00025 0.00000 -0.00990 -0.00993 1.05903 D35 -1.59308 -0.00030 0.00000 0.00820 0.00822 -1.58486 D36 -0.99333 -0.00004 0.00000 -0.02002 -0.02004 -1.01337 D37 2.62782 -0.00058 0.00000 -0.00191 -0.00189 2.62593 D38 -3.10901 -0.00009 0.00000 -0.02135 -0.02138 -3.13039 D39 0.51214 -0.00063 0.00000 -0.00325 -0.00323 0.50891 D40 -1.32057 -0.00028 0.00000 -0.00396 -0.00390 -1.32447 D41 1.20169 -0.00001 0.00000 0.02144 0.02145 1.22315 D42 1.47202 -0.00131 0.00000 -0.01767 -0.01767 1.45435 D43 -2.28890 -0.00104 0.00000 0.00773 0.00769 -2.28121 D44 3.08216 0.00019 0.00000 -0.01134 -0.01124 3.07092 D45 0.01044 0.00046 0.00000 0.01787 0.01787 0.02831 D46 0.39866 -0.00013 0.00000 0.00208 0.00209 0.40075 D47 -2.67306 0.00014 0.00000 0.03130 0.03120 -2.64186 D48 -0.60541 0.00063 0.00000 0.04621 0.04623 -0.55918 D49 2.37225 0.00007 0.00000 0.02924 0.02927 2.40151 D50 1.52073 0.00025 0.00000 0.04499 0.04490 1.56563 D51 -1.78481 -0.00031 0.00000 0.02801 0.02794 -1.75686 D52 -2.73245 0.00007 0.00000 0.03653 0.03653 -2.69592 D53 0.24520 -0.00049 0.00000 0.01955 0.01957 0.26478 D54 0.89259 -0.00006 0.00000 -0.03047 -0.03066 0.86193 D55 -1.22655 -0.00005 0.00000 -0.03228 -0.03236 -1.25891 D56 3.02665 -0.00012 0.00000 -0.03213 -0.03226 2.99439 D57 -1.22343 0.00021 0.00000 -0.02729 -0.02736 -1.25078 D58 2.94062 0.00022 0.00000 -0.02910 -0.02906 2.91156 D59 0.91063 0.00016 0.00000 -0.02896 -0.02896 0.88167 D60 3.03602 0.00022 0.00000 -0.02369 -0.02377 3.01225 D61 0.91688 0.00023 0.00000 -0.02549 -0.02548 0.89140 D62 -1.11311 0.00017 0.00000 -0.02535 -0.02538 -1.13848 D63 -2.64625 -0.00005 0.00000 0.01279 0.01298 -2.63327 D64 0.43078 -0.00057 0.00000 -0.01504 -0.01508 0.41570 D65 0.67185 0.00064 0.00000 0.03050 0.03061 0.70246 D66 -2.53431 0.00013 0.00000 0.00267 0.00255 -2.53176 D67 2.56354 -0.00047 0.00000 -0.06667 -0.06657 2.49697 D68 -1.58676 -0.00063 0.00000 -0.07614 -0.07613 -1.66289 D69 0.43877 -0.00084 0.00000 -0.07523 -0.07518 0.36359 D70 -0.49918 -0.00021 0.00000 -0.03341 -0.03332 -0.53249 D71 1.63371 -0.00037 0.00000 -0.04288 -0.04288 1.59082 D72 -2.62395 -0.00058 0.00000 -0.04196 -0.04193 -2.66588 D73 0.78100 0.00012 0.00000 0.03734 0.03730 0.81830 D74 2.92153 0.00016 0.00000 0.03860 0.03854 2.96006 D75 -1.33474 0.00013 0.00000 0.04121 0.04121 -1.29353 D76 -1.33320 0.00001 0.00000 0.04163 0.04162 -1.29158 D77 0.80733 0.00004 0.00000 0.04288 0.04286 0.85019 D78 2.83424 0.00001 0.00000 0.04549 0.04553 2.87977 D79 2.92265 -0.00015 0.00000 0.03816 0.03814 2.96079 D80 -1.22001 -0.00011 0.00000 0.03942 0.03938 -1.18063 D81 0.80690 -0.00014 0.00000 0.04203 0.04205 0.84896 D82 -1.01855 0.00009 0.00000 -0.00447 -0.00448 -1.02303 D83 1.09526 0.00006 0.00000 -0.00310 -0.00316 1.09210 D84 3.13031 0.00008 0.00000 -0.00273 -0.00274 3.12757 D85 3.12414 0.00018 0.00000 -0.00456 -0.00451 3.11962 D86 -1.04524 0.00015 0.00000 -0.00319 -0.00319 -1.04843 D87 0.98981 0.00017 0.00000 -0.00281 -0.00278 0.98704 D88 1.09363 0.00009 0.00000 -0.00691 -0.00693 1.08670 D89 -3.07575 0.00006 0.00000 -0.00554 -0.00561 -3.08136 D90 -1.04070 0.00009 0.00000 -0.00517 -0.00520 -1.04589 Item Value Threshold Converged? Maximum Force 0.004441 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.208952 0.001800 NO RMS Displacement 0.045280 0.001200 NO Predicted change in Energy=-2.501196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.658460 -1.321203 -0.426729 2 6 0 2.831229 -0.325876 -0.714816 3 6 0 2.476844 1.161266 -0.477593 4 6 0 1.769067 1.453710 0.886691 5 6 0 0.722185 0.408462 0.959163 6 6 0 1.230898 -0.936979 0.950287 7 1 0 3.395145 1.769981 -0.542016 8 1 0 3.689147 -0.598577 -0.072262 9 1 0 3.163615 -0.460157 -1.758676 10 1 0 0.858843 -1.189259 -1.179922 11 1 0 2.002323 -2.364702 -0.502897 12 1 0 2.490763 1.371733 1.720740 13 1 0 1.373069 2.482224 0.905181 14 1 0 1.771355 -1.349763 1.787520 15 1 0 1.810117 1.503230 -1.291988 16 6 0 -2.152678 -1.556118 -0.039955 17 6 0 -1.071917 -0.970500 0.815453 18 6 0 -0.608440 0.330241 0.559212 19 6 0 -1.426071 1.362666 -0.149036 20 6 0 -2.383239 0.712950 -1.160850 21 6 0 -3.128681 -0.479699 -0.545783 22 1 0 -0.816666 -1.526004 1.711197 23 1 0 -1.684121 -2.079614 -0.901074 24 1 0 -2.715222 -2.333251 0.513612 25 1 0 -1.998737 1.945688 0.601694 26 1 0 -0.772207 2.091777 -0.666654 27 1 0 -3.103878 1.461342 -1.536715 28 1 0 -1.804430 0.370420 -2.041252 29 1 0 -3.758095 -0.133837 0.296749 30 1 0 -3.818679 -0.916850 -1.290292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564946 0.000000 3 C 2.614382 1.547080 0.000000 4 C 3.072043 2.619149 1.564527 0.000000 5 C 2.406044 2.790972 2.389521 1.481133 0.000000 6 C 1.492183 2.388949 2.827341 2.451339 1.438430 7 H 3.547504 2.177264 1.103612 2.187547 3.354398 8 H 2.184382 1.106012 2.175090 2.969542 3.298610 9 H 2.186545 1.103701 2.177577 3.550440 3.755227 10 H 1.106389 2.202739 2.938735 3.476303 2.673401 11 H 1.101333 2.211065 3.557846 4.070090 3.386269 12 H 3.543481 2.988265 2.208429 1.105986 2.153082 13 H 4.039987 3.554722 2.208012 1.102270 2.174179 14 H 2.217309 2.904026 3.454522 2.944649 2.208685 15 H 2.957887 2.172884 1.106663 2.179629 2.729430 16 C 3.837910 5.177670 5.385924 5.029693 3.622519 17 C 3.020094 4.241676 4.337062 3.735379 2.267375 18 C 2.972908 3.726253 3.359249 2.649899 1.391633 19 C 4.098122 4.614747 3.921895 3.360048 2.598772 20 C 4.583890 5.335615 4.928310 4.688581 3.772377 21 C 4.861998 5.964291 5.841175 5.456920 4.228813 22 H 3.277030 4.542355 4.781154 4.030449 2.583753 23 H 3.460208 4.847544 5.291151 5.254045 3.929544 24 H 4.586674 6.025090 6.336536 5.881250 4.419420 25 H 5.010521 5.497433 4.670225 3.810460 3.145514 26 H 4.196920 4.339599 3.384956 3.045994 2.776695 27 H 5.626232 6.252612 5.688255 5.442292 4.687933 28 H 4.178502 4.871714 4.625989 4.745129 3.922718 29 H 5.592166 6.669283 6.414933 5.780817 4.561336 30 H 5.559523 6.700873 6.679271 6.448388 5.237933 6 7 8 9 10 6 C 0.000000 7 H 3.773402 0.000000 8 H 2.683861 2.432524 0.000000 9 H 3.361732 2.550958 1.771817 0.000000 10 H 2.177122 3.949285 3.096197 2.485663 0.000000 11 H 2.178356 4.363151 2.479923 2.559858 1.774141 12 H 2.740622 2.469124 2.921147 3.989347 4.199486 13 H 3.422455 2.586592 3.976298 4.354285 4.253454 14 H 1.078631 4.218559 2.775067 3.912199 3.108722 15 H 3.364210 1.773676 3.071820 2.429947 2.857792 16 C 3.579455 6.487938 5.919869 5.693690 3.240890 17 C 2.307002 5.413649 4.857375 4.982602 2.785177 18 C 2.267587 4.394798 4.441927 4.497304 2.736126 19 C 3.681897 4.854324 5.478852 5.194117 3.577133 20 C 4.499017 5.906775 6.307059 5.700980 3.758971 21 C 4.631766 6.900824 6.835285 6.408158 4.099507 22 H 2.262400 5.803433 4.933883 5.386900 3.358467 23 H 3.637374 6.383357 5.634928 5.182536 2.708719 24 H 4.208577 7.435553 6.660952 6.575143 4.117125 25 H 4.343020 5.516602 6.267337 6.165170 4.600849 26 H 3.974958 4.181615 5.243566 4.816178 3.699860 27 H 5.543230 6.581943 7.247970 6.559184 4.780810 28 H 4.457781 5.589459 5.915679 5.044916 3.204296 29 H 5.095311 7.449623 7.470847 7.227816 4.960906 30 H 5.524384 7.734224 7.612643 7.012873 4.686747 11 12 13 14 15 11 H 0.000000 12 H 4.375395 0.000000 13 H 5.086388 1.774139 0.000000 14 H 2.515842 2.815768 3.952377 0.000000 15 H 3.952279 3.091456 2.444789 4.198147 0.000000 16 C 4.258187 5.764885 5.443563 4.333622 5.160517 17 C 3.623920 4.358703 4.231703 3.028687 4.343589 18 C 3.899600 3.469714 2.945693 3.161420 3.263780 19 C 5.076651 4.340246 3.193739 4.618556 3.434968 20 C 5.397963 5.700303 4.637744 5.496210 4.269189 21 C 5.466468 6.335857 5.580684 5.496513 5.374063 22 H 3.681349 4.397279 4.637941 2.595138 5.009528 23 H 3.718829 6.017920 5.780946 4.438641 5.019889 24 H 4.825921 6.502795 6.329000 4.766493 6.201408 25 H 5.983984 4.662328 3.427688 5.145850 4.276583 26 H 5.252146 4.106713 2.687996 4.933242 2.721364 27 H 6.463797 6.474492 5.200779 6.536110 4.920263 28 H 4.933437 5.796887 4.820548 5.514051 3.861295 29 H 6.228853 6.583519 5.791615 5.854544 6.017396 30 H 6.049820 7.356153 6.582405 6.396000 6.127000 16 17 18 19 20 16 C 0.000000 17 C 1.497570 0.000000 18 C 2.510382 1.404421 0.000000 19 C 3.009843 2.549379 1.495339 0.000000 20 C 2.541305 2.908496 2.500998 1.536903 0.000000 21 C 1.538545 2.514782 2.868558 2.539803 1.535058 22 H 2.202809 1.084479 2.194555 3.489450 3.964306 23 H 1.111359 2.133399 3.016111 3.532909 2.890444 24 H 1.107623 2.156072 3.396291 3.969990 3.491902 25 H 3.563433 3.067384 2.131760 1.109710 2.184959 26 H 3.950391 3.415261 2.152342 1.107731 2.177342 27 H 3.500019 3.946570 3.449566 2.179546 1.104846 28 H 2.799645 3.239662 2.862589 2.169836 1.107905 29 H 2.171086 2.860876 3.194460 2.806525 2.175287 30 H 2.178890 3.461465 3.909160 3.496174 2.175659 21 22 23 24 25 21 C 0.000000 22 H 3.396192 0.000000 23 H 2.184654 2.807654 0.000000 24 H 2.174608 2.385449 1.768852 0.000000 25 H 2.911354 3.831571 4.308173 4.339404 0.000000 26 H 3.489996 4.329491 4.276335 4.974858 1.770430 27 H 2.179496 4.970362 3.867573 4.330569 2.455345 28 H 2.170892 4.318909 2.705023 3.829714 3.082919 29 H 1.107087 3.548351 3.085805 2.443775 2.740941 30 H 1.105211 4.288599 2.461675 2.545168 3.884060 26 27 28 29 30 26 H 0.000000 27 H 2.567322 0.000000 28 H 2.432709 1.770094 0.000000 29 H 3.846691 2.516781 3.088257 0.000000 30 H 4.326864 2.495488 2.505635 1.770728 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 1.476828 -1.419617 -0.683464 2 6 0 2.723642 -0.521068 -0.978624 3 6 0 2.548819 0.962462 -0.576091 4 6 0 1.982087 1.185015 0.865100 5 6 0 0.838353 0.246243 0.930943 6 6 0 1.198647 -1.135135 0.754693 7 1 0 3.519175 1.480932 -0.663021 8 1 0 3.594001 -0.940195 -0.440041 9 1 0 2.959444 -0.582117 -2.055112 10 1 0 0.640852 -1.134503 -1.349760 11 1 0 1.700745 -2.479035 -0.884534 12 1 0 2.752288 0.948952 1.622904 13 1 0 1.700498 2.240529 1.012057 14 1 0 1.754162 -1.681141 1.500832 15 1 0 1.862311 1.448526 -1.295223 16 6 0 -2.297111 -1.314778 0.006427 17 6 0 -1.098174 -0.927478 0.815912 18 6 0 -0.519581 0.340268 0.641428 19 6 0 -1.274044 1.514172 0.104053 20 6 0 -2.369181 1.066900 -0.877117 21 6 0 -3.188496 -0.101990 -0.312472 22 1 0 -0.836167 -1.592499 1.631506 23 1 0 -1.953881 -1.792942 -0.936267 24 1 0 -2.895506 -2.084173 0.532530 25 1 0 -1.722542 2.072618 0.951663 26 1 0 -0.587497 2.223401 -0.398655 27 1 0 -3.032465 1.916682 -1.119207 28 1 0 -1.898831 0.758952 -1.831786 29 1 0 -3.711540 0.218050 0.609288 30 1 0 -3.975776 -0.391999 -1.031901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7546899 0.6593130 0.5870549 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 416.2697625360 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.003700 -0.000390 0.003897 Ang= -0.62 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) = 0.881104551060E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0020 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 0.001338649 -0.000689065 -0.001071606 2 6 -0.000083898 0.000080630 -0.000238522 3 6 0.000096903 0.000070298 0.000164186 4 6 -0.000499492 0.000772705 -0.000260678 5 6 0.003082692 -0.001119733 -0.001082728 6 6 -0.002939047 -0.000159541 0.001428301 7 1 0.000032291 -0.000103962 0.000118859 8 1 0.000146899 -0.000071914 -0.000192184 9 1 -0.000132698 0.000142421 -0.000032814 10 1 0.000507723 -0.000297569 -0.000160740 11 1 0.000229336 0.000083853 0.000090772 12 1 0.000028609 0.000042758 -0.000099586 13 1 -0.000298198 -0.000205801 -0.000064249 14 1 0.000371683 0.000101265 -0.000261491 15 1 0.000068528 0.000069465 0.000051999 16 6 0.000150184 -0.001373351 0.000786739 17 6 0.000676418 0.000728839 -0.000567528 18 6 -0.003019676 0.001712674 0.000723952 19 6 0.000963701 0.000622640 0.000597983 20 6 0.000542427 -0.000699187 -0.000583881 21 6 0.000000481 0.000183471 -0.000135903 22 1 -0.001011283 -0.000217143 0.000286888 23 1 0.000034558 0.000340665 0.000109517 24 1 0.000051257 -0.000240952 -0.000254104 25 1 -0.000096534 -0.000115143 0.000065962 26 1 0.000084184 0.000048377 0.000322526 27 1 -0.000090912 0.000031981 0.000283801 28 1 -0.000143864 0.000136327 -0.000087787 29 1 -0.000019491 0.000267470 -0.000054908 30 1 -0.000071429 -0.000142478 0.000117225 ------------------------------------------------------------------- Cartesian Forces: Max 0.003082692 RMS 0.000738481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001986521 RMS 0.000362999 Search for a saddle point. Step number 23 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07027 0.00013 0.00256 0.00318 0.00821 Eigenvalues --- 0.01005 0.01305 0.01543 0.01832 0.02107 Eigenvalues --- 0.02601 0.02915 0.03092 0.03098 0.03126 Eigenvalues --- 0.03141 0.03322 0.03406 0.03434 0.03460 Eigenvalues --- 0.03612 0.03803 0.04484 0.04508 0.04660 Eigenvalues --- 0.04753 0.05535 0.05979 0.06118 0.06557 Eigenvalues --- 0.06618 0.06743 0.06790 0.06809 0.07162 Eigenvalues --- 0.07179 0.07246 0.07274 0.07743 0.08139 Eigenvalues --- 0.09006 0.09215 0.09532 0.09541 0.09976 Eigenvalues --- 0.11405 0.12831 0.13250 0.13924 0.14275 Eigenvalues --- 0.16181 0.16449 0.23558 0.24410 0.24465 Eigenvalues --- 0.24660 0.25177 0.25386 0.25396 0.25399 Eigenvalues --- 0.25435 0.25454 0.25527 0.25562 0.25817 Eigenvalues --- 0.26274 0.26729 0.26967 0.27204 0.27528 Eigenvalues --- 0.27941 0.30695 0.31382 0.34426 0.34466 Eigenvalues --- 0.35698 0.35825 0.38302 0.39047 0.43154 Eigenvalues --- 0.43661 0.48483 0.54762 0.60991 Eigenvectors required to have negative eigenvalues: D65 A40 A27 D42 A41 1 0.29963 -0.28704 -0.28216 0.18406 0.17857 A25 D40 D67 D36 D49 1 0.17708 0.17615 -0.15349 -0.15079 -0.14738 RFO step: Lambda0=4.474724329D-06 Lambda=-6.37707758D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07342754 RMS(Int)= 0.00247583 Iteration 2 RMS(Cart)= 0.00359733 RMS(Int)= 0.00057019 Iteration 3 RMS(Cart)= 0.00000532 RMS(Int)= 0.00057018 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95732 0.00020 0.00000 0.00168 0.00158 2.95890 R2 2.81982 0.00199 0.00000 0.00888 0.00892 2.82874 R3 2.09077 -0.00029 0.00000 -0.00496 -0.00496 2.08581 R4 2.08122 -0.00001 0.00000 -0.00100 -0.00100 2.08022 R5 2.92356 0.00028 0.00000 0.00001 -0.00021 2.92335 R6 2.09006 0.00002 0.00000 -0.00003 -0.00003 2.09003 R7 2.08569 -0.00003 0.00000 -0.00012 -0.00012 2.08558 R8 2.95653 0.00004 0.00000 -0.00143 -0.00147 2.95506 R9 2.08552 -0.00004 0.00000 -0.00051 -0.00051 2.08502 R10 2.09129 -0.00006 0.00000 -0.00030 -0.00030 2.09099 R11 2.79894 -0.00006 0.00000 -0.00072 -0.00060 2.79833 R12 2.09001 -0.00006 0.00000 0.00019 0.00019 2.09020 R13 2.08299 -0.00009 0.00000 -0.00043 -0.00043 2.08256 R14 2.71824 0.00031 0.00000 -0.00051 -0.00029 2.71795 R15 2.62981 0.00133 0.00000 0.00155 0.00155 2.63135 R16 2.03832 -0.00006 0.00000 0.00075 0.00075 2.03907 R17 2.83000 -0.00033 0.00000 -0.00159 -0.00135 2.82865 R18 2.90743 0.00034 0.00000 0.00533 0.00535 2.91278 R19 2.10016 -0.00023 0.00000 -0.00380 -0.00380 2.09636 R20 2.09310 0.00002 0.00000 0.00108 0.00108 2.09418 R21 2.65397 0.00020 0.00000 0.00174 0.00184 2.65581 R22 2.04937 0.00011 0.00000 0.00202 0.00202 2.05139 R23 2.82578 -0.00102 0.00000 -0.00430 -0.00434 2.82145 R24 2.90433 0.00055 0.00000 0.00553 0.00524 2.90957 R25 2.09705 0.00003 0.00000 0.00000 0.00000 2.09705 R26 2.09331 -0.00007 0.00000 -0.00515 -0.00515 2.08816 R27 2.90084 0.00033 0.00000 -0.00322 -0.00324 2.89760 R28 2.08786 -0.00002 0.00000 -0.00129 -0.00129 2.08656 R29 2.09364 -0.00005 0.00000 -0.00036 -0.00036 2.09328 R30 2.09209 0.00005 0.00000 0.00029 0.00029 2.09238 R31 2.08855 0.00002 0.00000 0.00029 0.00029 2.08884 A1 1.79347 0.00013 0.00000 -0.00039 -0.00060 1.79287 A2 1.91818 -0.00042 0.00000 -0.00594 -0.00572 1.91247 A3 1.93468 0.00007 0.00000 0.00082 0.00072 1.93539 A4 1.97190 0.00011 0.00000 0.00492 0.00496 1.97686 A5 1.97932 0.00010 0.00000 -0.00141 -0.00133 1.97799 A6 1.86666 -0.00001 0.00000 0.00162 0.00159 1.86824 A7 1.99488 0.00014 0.00000 -0.00008 -0.00010 1.99477 A8 1.89392 0.00009 0.00000 0.00201 0.00194 1.89586 A9 1.89907 -0.00011 0.00000 -0.00027 -0.00019 1.89888 A10 1.90245 -0.00016 0.00000 -0.00019 -0.00019 1.90227 A11 1.90811 0.00004 0.00000 -0.00045 -0.00044 1.90768 A12 1.86071 0.00000 0.00000 -0.00108 -0.00108 1.85962 A13 2.00096 -0.00003 0.00000 -0.00352 -0.00360 1.99736 A14 1.90778 -0.00005 0.00000 0.00051 0.00049 1.90827 A15 1.89885 0.00008 0.00000 0.00057 0.00064 1.89949 A16 1.90100 -0.00008 0.00000 0.00214 0.00224 1.90324 A17 1.88747 0.00007 0.00000 -0.00037 -0.00043 1.88704 A18 1.86284 0.00002 0.00000 0.00095 0.00093 1.86377 A19 1.80340 0.00051 0.00000 0.00376 0.00376 1.80716 A20 1.92682 -0.00050 0.00000 -0.00226 -0.00214 1.92468 A21 1.93004 0.00024 0.00000 0.00200 0.00189 1.93193 A22 1.95197 0.00000 0.00000 -0.00063 -0.00058 1.95139 A23 1.98640 -0.00042 0.00000 -0.00355 -0.00360 1.98280 A24 1.86601 0.00015 0.00000 0.00066 0.00066 1.86667 A25 1.99305 0.00021 0.00000 0.01772 0.01705 2.01010 A26 2.34820 -0.00145 0.00000 -0.00068 -0.00264 2.34556 A27 1.85856 0.00125 0.00000 0.02004 0.01848 1.87703 A28 1.92610 0.00018 0.00000 0.00106 0.00085 1.92695 A29 2.06483 -0.00064 0.00000 -0.02085 -0.02179 2.04304 A30 2.12983 -0.00006 0.00000 -0.01601 -0.01679 2.11304 A31 1.95197 -0.00064 0.00000 0.00693 0.00477 1.95674 A32 1.89918 0.00007 0.00000 -0.00137 -0.00076 1.89842 A33 1.93416 0.00036 0.00000 -0.00025 0.00045 1.93461 A34 1.92013 0.00006 0.00000 0.00519 0.00567 1.92579 A35 1.91029 0.00030 0.00000 -0.01090 -0.01015 1.90013 A36 1.84510 -0.00011 0.00000 0.00015 -0.00013 1.84498 A37 2.08992 0.00041 0.00000 0.01942 0.01729 2.10722 A38 2.02789 -0.00088 0.00000 -0.03381 -0.03285 1.99504 A39 2.15010 0.00046 0.00000 0.01720 0.01819 2.16829 A40 1.89143 0.00013 0.00000 0.00445 0.00549 1.89692 A41 2.23970 -0.00065 0.00000 -0.00226 -0.00119 2.23851 A42 2.14770 0.00050 0.00000 -0.00392 -0.00623 2.14147 A43 1.93957 -0.00063 0.00000 -0.04043 -0.04321 1.89636 A44 1.90127 0.00008 0.00000 0.00403 0.00447 1.90574 A45 1.93158 0.00014 0.00000 0.01646 0.01747 1.94905 A46 1.92420 0.00025 0.00000 0.00204 0.00232 1.92651 A47 1.91584 0.00029 0.00000 0.01246 0.01358 1.92942 A48 1.84930 -0.00011 0.00000 0.00789 0.00738 1.85669 A49 1.94668 0.00018 0.00000 -0.00917 -0.01144 1.93524 A50 1.92179 -0.00020 0.00000 0.00372 0.00474 1.92653 A51 1.90550 0.00009 0.00000 -0.00026 0.00007 1.90557 A52 1.92394 -0.00010 0.00000 0.00243 0.00320 1.92714 A53 1.90911 -0.00002 0.00000 0.00110 0.00166 1.91077 A54 1.85443 0.00005 0.00000 0.00275 0.00239 1.85682 A55 1.94685 0.00014 0.00000 0.01524 0.01327 1.96011 A56 1.90607 0.00017 0.00000 -0.00390 -0.00362 1.90245 A57 1.91855 -0.00019 0.00000 -0.00512 -0.00423 1.91432 A58 1.91590 -0.00026 0.00000 -0.00595 -0.00538 1.91052 A59 1.91832 0.00013 0.00000 -0.00110 -0.00049 1.91783 A60 1.85593 0.00001 0.00000 0.00000 -0.00033 1.85560 D1 -0.91006 0.00031 0.00000 -0.01548 -0.01547 -0.92553 D2 1.21691 0.00026 0.00000 -0.01429 -0.01435 1.20256 D3 -3.04819 0.00025 0.00000 -0.01463 -0.01469 -3.06287 D4 1.19328 0.00032 0.00000 -0.01279 -0.01274 1.18054 D5 -2.96293 0.00027 0.00000 -0.01160 -0.01162 -2.97455 D6 -0.94484 0.00025 0.00000 -0.01195 -0.01196 -0.95680 D7 -3.03015 0.00009 0.00000 -0.01400 -0.01391 -3.04406 D8 -0.90318 0.00004 0.00000 -0.01281 -0.01278 -0.91597 D9 1.11491 0.00002 0.00000 -0.01315 -0.01312 1.10178 D10 1.11127 -0.00088 0.00000 -0.01086 -0.01041 1.10086 D11 -1.46120 -0.00005 0.00000 0.04989 0.04998 -1.41122 D12 -0.95470 -0.00051 0.00000 -0.00594 -0.00565 -0.96034 D13 2.75603 0.00031 0.00000 0.05480 0.05474 2.81077 D14 -3.08253 -0.00066 0.00000 -0.01083 -0.01060 -3.09313 D15 0.62819 0.00016 0.00000 0.04991 0.04979 0.67798 D16 0.84107 0.00018 0.00000 0.01748 0.01731 0.85838 D17 2.98080 0.00001 0.00000 0.01818 0.01807 2.99886 D18 -1.27433 0.00005 0.00000 0.01991 0.01981 -1.25452 D19 -1.28122 0.00009 0.00000 0.01508 0.01501 -1.26620 D20 0.85852 -0.00008 0.00000 0.01578 0.01577 0.87429 D21 2.88657 -0.00004 0.00000 0.01751 0.01752 2.90409 D22 2.97426 0.00016 0.00000 0.01673 0.01666 2.99092 D23 -1.16919 -0.00001 0.00000 0.01743 0.01742 -1.15178 D24 0.85887 0.00003 0.00000 0.01916 0.01916 0.87803 D25 -0.81735 -0.00013 0.00000 0.00384 0.00372 -0.81362 D26 1.27241 -0.00008 0.00000 0.00413 0.00412 1.27653 D27 -2.94930 -0.00006 0.00000 0.00479 0.00478 -2.94452 D28 -2.96074 0.00002 0.00000 0.00400 0.00390 -2.95684 D29 -0.87098 0.00007 0.00000 0.00429 0.00430 -0.86668 D30 1.19049 0.00009 0.00000 0.00495 0.00496 1.19545 D31 1.30428 0.00001 0.00000 0.00196 0.00184 1.30612 D32 -2.88915 0.00006 0.00000 0.00224 0.00224 -2.88691 D33 -0.82768 0.00008 0.00000 0.00290 0.00290 -0.82478 D34 1.05903 -0.00026 0.00000 -0.01717 -0.01703 1.04200 D35 -1.58486 -0.00074 0.00000 -0.12838 -0.12809 -1.71295 D36 -1.01337 0.00003 0.00000 -0.01640 -0.01643 -1.02979 D37 2.62593 -0.00045 0.00000 -0.12761 -0.12749 2.49844 D38 -3.13039 0.00014 0.00000 -0.01418 -0.01421 3.13858 D39 0.50891 -0.00034 0.00000 -0.12539 -0.12527 0.38363 D40 -1.32447 0.00118 0.00000 0.02620 0.02572 -1.29875 D41 1.22315 0.00011 0.00000 -0.03874 -0.03905 1.18410 D42 1.45435 0.00084 0.00000 0.10139 0.10197 1.55633 D43 -2.28121 -0.00024 0.00000 0.03644 0.03720 -2.24401 D44 3.07092 0.00013 0.00000 0.07544 0.07523 -3.13703 D45 0.02831 0.00027 0.00000 0.09522 0.09542 0.12373 D46 0.40075 -0.00018 0.00000 -0.02993 -0.03014 0.37061 D47 -2.64186 -0.00004 0.00000 -0.01016 -0.00994 -2.65181 D48 -0.55918 0.00015 0.00000 0.10520 0.10559 -0.45359 D49 2.40151 0.00011 0.00000 0.12335 0.12337 2.52488 D50 1.56563 -0.00015 0.00000 0.11529 0.11533 1.68095 D51 -1.75686 -0.00019 0.00000 0.13344 0.13311 -1.62376 D52 -2.69592 -0.00004 0.00000 0.11452 0.11498 -2.58094 D53 0.26478 -0.00007 0.00000 0.13268 0.13276 0.39754 D54 0.86193 -0.00023 0.00000 -0.09906 -0.09930 0.76263 D55 -1.25891 -0.00011 0.00000 -0.09886 -0.09871 -1.35762 D56 2.99439 -0.00011 0.00000 -0.09370 -0.09387 2.90052 D57 -1.25078 0.00007 0.00000 -0.10551 -0.10549 -1.35627 D58 2.91156 0.00019 0.00000 -0.10531 -0.10489 2.80666 D59 0.88167 0.00020 0.00000 -0.10015 -0.10005 0.78162 D60 3.01225 -0.00001 0.00000 -0.10237 -0.10268 2.90956 D61 0.89140 0.00012 0.00000 -0.10217 -0.10209 0.78931 D62 -1.13848 0.00012 0.00000 -0.09701 -0.09725 -1.23573 D63 -2.63327 0.00052 0.00000 0.02974 0.02987 -2.60340 D64 0.41570 0.00032 0.00000 0.01131 0.01133 0.42703 D65 0.70246 0.00071 0.00000 0.01570 0.01572 0.71818 D66 -2.53176 0.00050 0.00000 -0.00272 -0.00282 -2.53458 D67 2.49697 -0.00029 0.00000 -0.13825 -0.13801 2.35896 D68 -1.66289 -0.00033 0.00000 -0.15895 -0.15919 -1.82208 D69 0.36359 -0.00033 0.00000 -0.13769 -0.13729 0.22629 D70 -0.53249 -0.00010 0.00000 -0.11629 -0.11590 -0.64839 D71 1.59082 -0.00014 0.00000 -0.13698 -0.13708 1.45375 D72 -2.66588 -0.00014 0.00000 -0.11572 -0.11518 -2.78106 D73 0.81830 0.00001 0.00000 0.11449 0.11413 0.93243 D74 2.96006 -0.00014 0.00000 0.11389 0.11365 3.07372 D75 -1.29353 -0.00014 0.00000 0.11918 0.11930 -1.17423 D76 -1.29158 0.00016 0.00000 0.13477 0.13477 -1.15680 D77 0.85019 0.00001 0.00000 0.13417 0.13430 0.98448 D78 2.87977 0.00001 0.00000 0.13946 0.13994 3.01972 D79 2.96079 -0.00003 0.00000 0.11663 0.11619 3.07698 D80 -1.18063 -0.00018 0.00000 0.11604 0.11571 -1.06492 D81 0.84896 -0.00018 0.00000 0.12133 0.12136 0.97032 D82 -1.02303 -0.00021 0.00000 -0.02161 -0.02076 -1.04380 D83 1.09210 -0.00009 0.00000 -0.02052 -0.02027 1.07183 D84 3.12757 -0.00015 0.00000 -0.02465 -0.02408 3.10349 D85 3.11962 -0.00001 0.00000 -0.02174 -0.02117 3.09846 D86 -1.04843 0.00012 0.00000 -0.02066 -0.02067 -1.06910 D87 0.98704 0.00005 0.00000 -0.02478 -0.02448 0.96255 D88 1.08670 0.00000 0.00000 -0.02712 -0.02691 1.05979 D89 -3.08136 0.00013 0.00000 -0.02603 -0.02641 -3.10777 D90 -1.04589 0.00006 0.00000 -0.03016 -0.03023 -1.07612 Item Value Threshold Converged? Maximum Force 0.001987 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.267456 0.001800 NO RMS Displacement 0.073537 0.001200 NO Predicted change in Energy=-4.818038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.703511 -1.323387 -0.486259 2 6 0 2.880794 -0.317478 -0.718261 3 6 0 2.504069 1.165948 -0.493222 4 6 0 1.754990 1.446583 0.850443 5 6 0 0.721149 0.387507 0.898847 6 6 0 1.224449 -0.959758 0.884505 7 1 0 3.416741 1.784688 -0.532701 8 1 0 3.712457 -0.584536 -0.039845 9 1 0 3.260498 -0.445478 -1.746590 10 1 0 0.936941 -1.182127 -1.267738 11 1 0 2.055096 -2.363670 -0.563501 12 1 0 2.456565 1.375171 1.702568 13 1 0 1.341217 2.467959 0.859616 14 1 0 1.781213 -1.355120 1.719971 15 1 0 1.855367 1.499889 -1.325100 16 6 0 -2.219299 -1.551007 0.031901 17 6 0 -1.105620 -0.964387 0.841947 18 6 0 -0.633240 0.333083 0.580118 19 6 0 -1.470178 1.378061 -0.080745 20 6 0 -2.337749 0.704458 -1.159720 21 6 0 -3.133745 -0.465494 -0.569174 22 1 0 -0.830083 -1.550379 1.713214 23 1 0 -1.783487 -2.177305 -0.773376 24 1 0 -2.834548 -2.237899 0.646506 25 1 0 -2.111735 1.867272 0.681181 26 1 0 -0.849609 2.177103 -0.525123 27 1 0 -3.019650 1.440920 -1.619947 28 1 0 -1.683813 0.333116 -1.973048 29 1 0 -3.812856 -0.088674 0.220001 30 1 0 -3.779443 -0.911758 -1.347480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565782 0.000000 3 C 2.614905 1.546970 0.000000 4 C 3.076061 2.615373 1.563749 0.000000 5 C 2.410541 2.788567 2.392202 1.480815 0.000000 6 C 1.496903 2.392668 2.837990 2.464368 1.438276 7 H 3.549288 2.177332 1.103344 2.188336 3.356733 8 H 2.186562 1.105998 2.174844 2.957995 3.282367 9 H 2.187091 1.103639 2.177110 3.548383 3.760384 10 H 1.103764 2.197296 2.927323 3.473616 2.684102 11 H 1.100803 2.211929 3.558753 4.075209 3.389226 12 H 3.555315 2.984199 2.206247 1.106085 2.152467 13 H 4.039423 3.552274 2.208535 1.102044 2.171244 14 H 2.207826 2.868929 3.431695 2.933651 2.198802 15 H 2.949170 2.173149 1.106505 2.178510 2.733090 16 C 3.963425 5.300499 5.474286 5.044852 3.627074 17 C 3.127975 4.329461 4.398961 3.741115 2.273311 18 C 3.056380 3.802296 3.418835 2.648887 1.392451 19 C 4.187429 4.712985 4.001221 3.357605 2.596673 20 C 4.571377 5.335956 4.909216 4.619742 3.700677 21 C 4.913441 6.018207 5.869610 5.437930 4.212233 22 H 3.362782 4.604641 4.833566 4.050773 2.612455 23 H 3.601495 5.021704 5.444168 5.318851 3.955729 24 H 4.765865 6.181888 6.433195 5.889046 4.427123 25 H 5.108750 5.626448 4.814221 3.893224 3.203485 26 H 4.332823 4.491786 3.502943 3.034761 2.774459 27 H 5.588818 6.222559 5.644164 5.375876 4.631153 28 H 4.053209 4.778430 4.519054 4.586641 3.746275 29 H 5.696808 6.762960 6.479684 5.809938 4.609206 30 H 5.565422 6.716237 6.673016 6.404888 5.195133 6 7 8 9 10 6 C 0.000000 7 H 3.787690 0.000000 8 H 2.680560 2.437945 0.000000 9 H 3.366398 2.543929 1.771040 0.000000 10 H 2.182718 3.935947 3.093271 2.484123 0.000000 11 H 2.181207 4.366223 2.487244 2.555809 1.772644 12 H 2.763915 2.466996 2.907528 3.982180 4.203777 13 H 3.429795 2.590985 3.968568 4.354774 4.244078 14 H 1.079028 4.196174 2.724052 3.877213 3.109522 15 H 3.366047 1.773949 3.073352 2.436493 2.835490 16 C 3.596653 6.573476 6.010403 5.866294 3.433218 17 C 2.330462 5.467981 4.912811 5.102232 2.944526 18 C 2.283659 4.443857 4.484581 4.602273 2.859353 19 C 3.695689 4.924590 5.541946 5.336630 3.709141 20 C 4.431447 5.888481 6.286543 5.745184 3.780802 21 C 4.620751 6.926292 6.867667 6.501773 4.191901 22 H 2.292748 5.848275 4.963944 5.470274 3.484832 23 H 3.643991 6.541994 5.768915 5.421084 2.938622 24 H 4.262130 7.526643 6.787339 6.788908 4.359256 25 H 4.377621 5.660775 6.360225 6.332753 4.731970 26 H 4.016050 4.284366 5.354866 5.026220 3.876552 27 H 5.481597 6.536620 7.205585 6.558566 4.760151 28 H 4.277279 5.495208 5.805091 5.010359 3.108339 29 H 5.155074 7.506205 7.546107 7.350314 5.096034 30 H 5.479324 7.727855 7.612198 7.066645 4.724800 11 12 13 14 15 11 H 0.000000 12 H 4.390350 0.000000 13 H 5.087192 1.774473 0.000000 14 H 2.511261 2.812631 3.943316 0.000000 15 H 3.942971 3.089299 2.444278 4.174810 0.000000 16 C 4.391512 5.763449 5.432723 4.346499 5.268047 17 C 3.731407 4.347799 4.215249 3.042598 4.419977 18 C 3.975864 3.448584 2.921352 3.158937 3.344317 19 C 5.163444 4.312716 3.158496 4.613502 3.552817 20 C 5.391287 5.623877 4.552191 5.431421 4.271099 21 C 5.525141 6.308758 5.538220 5.494401 5.415293 22 H 3.764190 4.400115 4.646527 2.618595 5.074163 23 H 3.848831 6.060397 5.831716 4.427172 5.202635 24 H 5.038706 6.493490 6.295041 4.820465 6.312971 25 H 6.067338 4.706884 3.509351 5.159258 4.460721 26 H 5.390492 4.066508 2.608029 4.943508 2.900944 27 H 6.429932 6.405650 5.120566 6.482375 4.884281 28 H 4.820676 5.633716 4.661796 5.338065 3.782458 29 H 6.342108 6.606548 5.788778 5.928525 6.086018 30 H 6.063375 7.308942 6.520347 6.366060 6.129244 16 17 18 19 20 16 C 0.000000 17 C 1.496856 0.000000 18 C 2.523078 1.405392 0.000000 19 C 3.025444 2.543880 1.493045 0.000000 20 C 2.553647 2.882682 2.463799 1.539678 0.000000 21 C 1.541377 2.520605 2.865506 2.530754 1.533343 22 H 2.180993 1.085547 2.206827 3.493389 3.951087 23 H 1.109348 2.130714 3.075234 3.635729 2.959903 24 H 1.108193 2.156206 3.385279 3.932629 3.488084 25 H 3.481059 3.009387 2.133049 1.109710 2.189094 26 H 4.010627 3.435604 2.160736 1.105009 2.187683 27 H 3.510099 3.938266 3.429656 2.184939 1.104162 28 H 2.802942 3.153096 2.760862 2.172178 1.107714 29 H 2.170995 2.912527 3.227618 2.780270 2.169937 30 H 2.178389 3.456254 3.894080 3.490071 2.173911 21 22 23 24 25 21 C 0.000000 22 H 3.419522 0.000000 23 H 2.189793 2.735898 0.000000 24 H 2.169982 2.372431 1.767616 0.000000 25 H 2.837198 3.793160 4.310694 4.168465 0.000000 26 H 3.493213 4.347948 4.460339 4.980456 1.773168 27 H 2.179806 4.985181 3.916163 4.324903 2.510234 28 H 2.170470 4.226692 2.784126 3.846606 3.095429 29 H 1.107240 3.641867 3.076932 2.399617 2.632912 30 H 1.105367 4.298186 2.432086 2.574385 3.823575 26 27 28 29 30 26 H 0.000000 27 H 2.539622 0.000000 28 H 2.488508 1.770981 0.000000 29 H 3.803917 2.520763 3.085481 0.000000 30 H 4.336042 2.487292 2.516488 1.770756 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 1.534239 -1.426101 -0.698584 2 6 0 2.794266 -0.523983 -0.922608 3 6 0 2.586803 0.962974 -0.549735 4 6 0 1.948812 1.193762 0.859171 5 6 0 0.815223 0.241381 0.886731 6 6 0 1.174517 -1.142037 0.726416 7 1 0 3.554942 1.490052 -0.597323 8 1 0 3.631146 -0.931467 -0.325264 9 1 0 3.099308 -0.595583 -1.980834 10 1 0 0.743069 -1.140412 -1.413235 11 1 0 1.771112 -2.484704 -0.885720 12 1 0 2.686717 0.977324 1.654202 13 1 0 1.644340 2.245865 0.981141 14 1 0 1.734099 -1.663803 1.487291 15 1 0 1.929767 1.432579 -1.306126 16 6 0 -2.355007 -1.312808 0.056184 17 6 0 -1.142088 -0.913797 0.837334 18 6 0 -0.553492 0.349245 0.654555 19 6 0 -1.313973 1.526647 0.140184 20 6 0 -2.306887 1.041451 -0.931876 21 6 0 -3.184835 -0.092997 -0.390234 22 1 0 -0.879472 -1.600076 1.636376 23 1 0 -2.033164 -1.903855 -0.825708 24 1 0 -3.002033 -1.988436 0.650302 25 1 0 -1.856800 2.005953 0.981052 26 1 0 -0.640318 2.297576 -0.275631 27 1 0 -2.933941 1.879791 -1.282823 28 1 0 -1.742485 0.682373 -1.814793 29 1 0 -3.775046 0.276158 0.470787 30 1 0 -3.916700 -0.401755 -1.158920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7553132 0.6505728 0.5798928 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 415.2863806110 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.003733 0.007454 -0.000108 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) = 0.887920009929E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 1.0020 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 -0.001340565 0.000784591 0.001799962 2 6 -0.000171222 -0.000015588 -0.000223541 3 6 -0.000488893 -0.000478636 0.000337964 4 6 0.000759686 -0.000534917 -0.000423719 5 6 -0.003030420 -0.000252497 0.001950718 6 6 0.000141461 0.001166588 -0.001676213 7 1 0.000046007 -0.000011796 0.000172357 8 1 0.000067385 -0.000159244 -0.000151330 9 1 -0.000201716 0.000055225 -0.000118549 10 1 -0.001154506 -0.000272182 0.000021302 11 1 0.000193354 -0.000019118 0.000303918 12 1 0.000085750 0.000081805 -0.000007942 13 1 -0.000163621 -0.000009526 -0.000096654 14 1 0.000116206 -0.000571450 0.000516298 15 1 0.000078556 0.000128351 -0.000093623 16 6 -0.001955001 0.002844972 -0.000283088 17 6 0.003002123 -0.002140139 -0.001233540 18 6 0.003507282 -0.000884214 0.001424109 19 6 -0.001580270 -0.001928720 -0.000732315 20 6 0.000688001 0.001305755 -0.000783304 21 6 -0.000997021 -0.001621266 -0.000121423 22 1 0.001597070 0.001956461 0.000657404 23 1 0.000460581 0.000353312 -0.000679734 24 1 0.000500827 -0.000607340 -0.000087283 25 1 0.000132772 0.000510425 -0.000544823 26 1 0.000397160 -0.000163713 0.000020164 27 1 -0.000217256 0.000095083 0.000364609 28 1 -0.000064907 0.000419561 -0.000372861 29 1 -0.000238852 0.000050820 -0.000013238 30 1 -0.000169972 -0.000082604 0.000074374 ------------------------------------------------------------------- Cartesian Forces: Max 0.003507282 RMS 0.001010936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004399423 RMS 0.000898702 Search for a saddle point. Step number 24 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07070 0.00074 0.00278 0.00321 0.00823 Eigenvalues --- 0.01157 0.01331 0.01538 0.01840 0.02109 Eigenvalues --- 0.02602 0.02915 0.03092 0.03098 0.03126 Eigenvalues --- 0.03141 0.03324 0.03408 0.03434 0.03460 Eigenvalues --- 0.03613 0.03838 0.04484 0.04510 0.04647 Eigenvalues --- 0.04753 0.05535 0.05982 0.06119 0.06553 Eigenvalues --- 0.06620 0.06742 0.06792 0.06798 0.07164 Eigenvalues --- 0.07182 0.07247 0.07277 0.07746 0.08155 Eigenvalues --- 0.08992 0.09186 0.09530 0.09541 0.09995 Eigenvalues --- 0.11432 0.12830 0.13278 0.14010 0.14354 Eigenvalues --- 0.16197 0.16414 0.23513 0.24411 0.24466 Eigenvalues --- 0.24664 0.25181 0.25385 0.25396 0.25399 Eigenvalues --- 0.25435 0.25454 0.25530 0.25563 0.25821 Eigenvalues --- 0.26286 0.26742 0.26974 0.27215 0.27525 Eigenvalues --- 0.27936 0.30706 0.31403 0.34372 0.34466 Eigenvalues --- 0.35694 0.35866 0.38243 0.39019 0.43197 Eigenvalues --- 0.43731 0.48583 0.54812 0.61082 Eigenvectors required to have negative eigenvalues: D65 A40 A27 D42 D40 1 -0.29938 0.28877 0.28622 -0.18438 -0.17897 A25 A41 D67 D66 D36 1 -0.17831 -0.17725 0.16405 -0.14895 0.14858 RFO step: Lambda0=1.132741858D-04 Lambda=-1.42928140D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04689516 RMS(Int)= 0.00073037 Iteration 2 RMS(Cart)= 0.00132424 RMS(Int)= 0.00011546 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00011546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95890 -0.00007 0.00000 -0.00146 -0.00155 2.95735 R2 2.82874 -0.00285 0.00000 -0.00676 -0.00670 2.82203 R3 2.08581 0.00075 0.00000 0.00417 0.00417 2.08998 R4 2.08022 0.00006 0.00000 0.00112 0.00112 2.08134 R5 2.92335 -0.00009 0.00000 0.00054 0.00043 2.92378 R6 2.09003 0.00000 0.00000 -0.00005 -0.00005 2.08999 R7 2.08558 0.00003 0.00000 0.00048 0.00048 2.08605 R8 2.95506 -0.00014 0.00000 0.00156 0.00152 2.95658 R9 2.08502 0.00003 0.00000 0.00055 0.00055 2.08557 R10 2.09099 0.00006 0.00000 0.00046 0.00046 2.09145 R11 2.79833 -0.00057 0.00000 -0.00009 0.00002 2.79835 R12 2.09020 0.00004 0.00000 -0.00091 -0.00091 2.08929 R13 2.08256 0.00005 0.00000 0.00001 0.00001 2.08257 R14 2.71795 -0.00151 0.00000 -0.00177 -0.00167 2.71627 R15 2.63135 -0.00440 0.00000 -0.00362 -0.00362 2.62773 R16 2.03907 0.00067 0.00000 0.00002 0.00002 2.03909 R17 2.82865 0.00166 0.00000 0.00062 0.00068 2.82932 R18 2.91278 0.00011 0.00000 -0.00497 -0.00494 2.90784 R19 2.09636 0.00047 0.00000 0.00504 0.00504 2.10140 R20 2.09418 0.00005 0.00000 -0.00068 -0.00068 2.09350 R21 2.65581 -0.00272 0.00000 -0.00367 -0.00366 2.65215 R22 2.05139 -0.00012 0.00000 -0.00104 -0.00104 2.05035 R23 2.82145 0.00097 0.00000 0.00306 0.00303 2.82447 R24 2.90957 -0.00028 0.00000 -0.00347 -0.00351 2.90606 R25 2.09705 -0.00023 0.00000 0.00036 0.00036 2.09740 R26 2.08816 0.00010 0.00000 0.00161 0.00161 2.08977 R27 2.89760 0.00108 0.00000 0.00386 0.00385 2.90145 R28 2.08656 0.00005 0.00000 0.00077 0.00077 2.08734 R29 2.09328 0.00009 0.00000 -0.00048 -0.00048 2.09280 R30 2.09238 0.00015 0.00000 -0.00025 -0.00025 2.09213 R31 2.08884 0.00008 0.00000 0.00019 0.00019 2.08904 A1 1.79287 -0.00005 0.00000 0.00302 0.00291 1.79578 A2 1.91247 0.00063 0.00000 0.00594 0.00600 1.91847 A3 1.93539 -0.00005 0.00000 -0.00274 -0.00273 1.93267 A4 1.97686 -0.00052 0.00000 -0.00391 -0.00389 1.97297 A5 1.97799 -0.00001 0.00000 -0.00141 -0.00139 1.97661 A6 1.86824 0.00003 0.00000 -0.00056 -0.00058 1.86766 A7 1.99477 -0.00047 0.00000 0.00525 0.00510 1.99987 A8 1.89586 0.00002 0.00000 -0.00270 -0.00270 1.89316 A9 1.89888 0.00017 0.00000 -0.00107 -0.00097 1.89791 A10 1.90227 0.00029 0.00000 0.00027 0.00033 1.90259 A11 1.90768 0.00006 0.00000 -0.00272 -0.00268 1.90499 A12 1.85962 -0.00006 0.00000 0.00070 0.00067 1.86029 A13 1.99736 0.00065 0.00000 0.00775 0.00761 2.00496 A14 1.90827 0.00013 0.00000 -0.00208 -0.00207 1.90620 A15 1.89949 -0.00048 0.00000 -0.00125 -0.00117 1.89831 A16 1.90324 -0.00023 0.00000 -0.00283 -0.00274 1.90050 A17 1.88704 -0.00021 0.00000 -0.00176 -0.00177 1.88527 A18 1.86377 0.00010 0.00000 -0.00031 -0.00033 1.86344 A19 1.80716 -0.00169 0.00000 -0.00704 -0.00703 1.80014 A20 1.92468 0.00103 0.00000 0.00316 0.00318 1.92786 A21 1.93193 -0.00009 0.00000 -0.00249 -0.00252 1.92941 A22 1.95139 0.00021 0.00000 0.00444 0.00448 1.95587 A23 1.98280 0.00078 0.00000 -0.00011 -0.00018 1.98262 A24 1.86667 -0.00021 0.00000 0.00194 0.00194 1.86861 A25 2.01010 0.00122 0.00000 -0.00735 -0.00773 2.00237 A26 2.34556 0.00221 0.00000 -0.00472 -0.00547 2.34009 A27 1.87703 -0.00352 0.00000 -0.00708 -0.00784 1.86919 A28 1.92695 -0.00032 0.00000 -0.00138 -0.00152 1.92543 A29 2.04304 0.00080 0.00000 0.01637 0.01600 2.05904 A30 2.11304 0.00002 0.00000 0.01219 0.01179 2.12483 A31 1.95674 0.00151 0.00000 0.00928 0.00911 1.96585 A32 1.89842 -0.00044 0.00000 -0.00771 -0.00765 1.89077 A33 1.93461 -0.00076 0.00000 -0.00187 -0.00192 1.93269 A34 1.92579 -0.00059 0.00000 -0.00868 -0.00863 1.91717 A35 1.90013 -0.00004 0.00000 0.00878 0.00881 1.90895 A36 1.84498 0.00022 0.00000 -0.00056 -0.00057 1.84440 A37 2.10722 -0.00116 0.00000 -0.00582 -0.00600 2.10122 A38 1.99504 0.00309 0.00000 0.02684 0.02693 2.02198 A39 2.16829 -0.00196 0.00000 -0.02050 -0.02043 2.14786 A40 1.89692 -0.00389 0.00000 -0.00249 -0.00236 1.89456 A41 2.23851 0.00324 0.00000 0.00581 0.00594 2.24446 A42 2.14147 0.00057 0.00000 -0.00404 -0.00432 2.13715 A43 1.89636 0.00085 0.00000 0.02430 0.02397 1.92033 A44 1.90574 -0.00005 0.00000 -0.00450 -0.00448 1.90126 A45 1.94905 -0.00041 0.00000 -0.00765 -0.00756 1.94149 A46 1.92651 -0.00010 0.00000 -0.00409 -0.00405 1.92246 A47 1.92942 -0.00033 0.00000 -0.00407 -0.00397 1.92545 A48 1.85669 0.00001 0.00000 -0.00493 -0.00503 1.85165 A49 1.93524 -0.00043 0.00000 0.00411 0.00386 1.93910 A50 1.92653 0.00027 0.00000 -0.00428 -0.00418 1.92235 A51 1.90557 -0.00011 0.00000 0.00216 0.00221 1.90778 A52 1.92714 0.00021 0.00000 -0.00250 -0.00239 1.92475 A53 1.91077 0.00017 0.00000 0.00031 0.00033 1.91110 A54 1.85682 -0.00009 0.00000 0.00010 0.00007 1.85688 A55 1.96011 -0.00111 0.00000 -0.00797 -0.00819 1.95192 A56 1.90245 0.00008 0.00000 0.00473 0.00479 1.90724 A57 1.91432 0.00061 0.00000 0.00132 0.00139 1.91571 A58 1.91052 0.00054 0.00000 0.00382 0.00389 1.91442 A59 1.91783 0.00019 0.00000 -0.00030 -0.00024 1.91759 A60 1.85560 -0.00026 0.00000 -0.00116 -0.00120 1.85440 D1 -0.92553 0.00006 0.00000 0.02543 0.02542 -0.90011 D2 1.20256 0.00013 0.00000 0.02734 0.02729 1.22985 D3 -3.06287 0.00017 0.00000 0.02613 0.02611 -3.03676 D4 1.18054 -0.00028 0.00000 0.02535 0.02537 1.20591 D5 -2.97455 -0.00020 0.00000 0.02726 0.02723 -2.94732 D6 -0.95680 -0.00016 0.00000 0.02606 0.02606 -0.93074 D7 -3.04406 0.00012 0.00000 0.02670 0.02672 -3.01734 D8 -0.91597 0.00020 0.00000 0.02860 0.02859 -0.88738 D9 1.10178 0.00023 0.00000 0.02740 0.02741 1.12920 D10 1.10086 0.00034 0.00000 -0.00042 -0.00032 1.10054 D11 -1.41122 -0.00033 0.00000 -0.04159 -0.04163 -1.45285 D12 -0.96034 -0.00013 0.00000 -0.00744 -0.00734 -0.96768 D13 2.81077 -0.00080 0.00000 -0.04861 -0.04865 2.76211 D14 -3.09313 0.00024 0.00000 -0.00254 -0.00248 -3.09561 D15 0.67798 -0.00043 0.00000 -0.04371 -0.04379 0.63419 D16 0.85838 -0.00025 0.00000 -0.02722 -0.02731 0.83106 D17 2.99886 0.00002 0.00000 -0.02702 -0.02709 2.97177 D18 -1.25452 -0.00006 0.00000 -0.02924 -0.02929 -1.28380 D19 -1.26620 -0.00017 0.00000 -0.02752 -0.02755 -1.29375 D20 0.87429 0.00009 0.00000 -0.02732 -0.02733 0.84696 D21 2.90409 0.00001 0.00000 -0.02954 -0.02952 2.87457 D22 2.99092 -0.00031 0.00000 -0.02699 -0.02705 2.96387 D23 -1.15178 -0.00004 0.00000 -0.02680 -0.02683 -1.17861 D24 0.87803 -0.00012 0.00000 -0.02901 -0.02902 0.84900 D25 -0.81362 0.00057 0.00000 0.00625 0.00619 -0.80743 D26 1.27653 0.00038 0.00000 0.00904 0.00903 1.28556 D27 -2.94452 0.00070 0.00000 0.01188 0.01185 -2.93267 D28 -2.95684 0.00012 0.00000 0.00567 0.00563 -2.95121 D29 -0.86668 -0.00008 0.00000 0.00846 0.00847 -0.85822 D30 1.19545 0.00024 0.00000 0.01130 0.01129 1.20674 D31 1.30612 0.00024 0.00000 0.00849 0.00843 1.31455 D32 -2.88691 0.00004 0.00000 0.01128 0.01126 -2.87565 D33 -0.82478 0.00036 0.00000 0.01411 0.01408 -0.81070 D34 1.04200 0.00037 0.00000 0.01499 0.01503 1.05703 D35 -1.71295 0.00147 0.00000 0.08747 0.08746 -1.62548 D36 -1.02979 0.00004 0.00000 0.01318 0.01321 -1.01659 D37 2.49844 0.00114 0.00000 0.08567 0.08564 2.58409 D38 3.13858 -0.00041 0.00000 0.00737 0.00739 -3.13721 D39 0.38363 0.00069 0.00000 0.07985 0.07982 0.46346 D40 -1.29875 -0.00164 0.00000 -0.02324 -0.02334 -1.32210 D41 1.18410 -0.00062 0.00000 0.02131 0.02128 1.20538 D42 1.55633 -0.00147 0.00000 -0.07639 -0.07638 1.47995 D43 -2.24401 -0.00045 0.00000 -0.03185 -0.03175 -2.27576 D44 -3.13703 -0.00196 0.00000 -0.05407 -0.05404 3.09211 D45 0.12373 -0.00110 0.00000 -0.04691 -0.04684 0.07689 D46 0.37061 -0.00158 0.00000 0.01464 0.01457 0.38518 D47 -2.65181 -0.00071 0.00000 0.02180 0.02177 -2.63004 D48 -0.45359 0.00001 0.00000 -0.03212 -0.03209 -0.48568 D49 2.52488 -0.00043 0.00000 -0.03067 -0.03063 2.49426 D50 1.68095 -0.00004 0.00000 -0.04234 -0.04236 1.63860 D51 -1.62376 -0.00048 0.00000 -0.04088 -0.04089 -1.66465 D52 -2.58094 -0.00047 0.00000 -0.04860 -0.04856 -2.62950 D53 0.39754 -0.00090 0.00000 -0.04714 -0.04710 0.35043 D54 0.76263 0.00023 0.00000 0.02645 0.02640 0.78902 D55 -1.35762 0.00022 0.00000 0.02357 0.02356 -1.33407 D56 2.90052 0.00015 0.00000 0.02154 0.02149 2.92201 D57 -1.35627 0.00017 0.00000 0.03605 0.03605 -1.32022 D58 2.80666 0.00016 0.00000 0.03318 0.03321 2.83988 D59 0.78162 0.00009 0.00000 0.03115 0.03114 0.81277 D60 2.90956 0.00026 0.00000 0.03651 0.03653 2.94609 D61 0.78931 0.00025 0.00000 0.03364 0.03369 0.82300 D62 -1.23573 0.00018 0.00000 0.03161 0.03162 -1.20411 D63 -2.60340 -0.00042 0.00000 -0.00304 -0.00309 -2.60649 D64 0.42703 -0.00098 0.00000 -0.00891 -0.00892 0.41811 D65 0.71818 -0.00044 0.00000 -0.00939 -0.00937 0.70881 D66 -2.53458 -0.00100 0.00000 -0.01526 -0.01520 -2.54978 D67 2.35896 -0.00092 0.00000 0.03119 0.03119 2.39016 D68 -1.82208 -0.00056 0.00000 0.03816 0.03811 -1.78397 D69 0.22629 -0.00083 0.00000 0.02469 0.02474 0.25104 D70 -0.64839 0.00028 0.00000 0.03902 0.03903 -0.60936 D71 1.45375 0.00064 0.00000 0.04599 0.04595 1.49970 D72 -2.78106 0.00037 0.00000 0.03253 0.03258 -2.74848 D73 0.93243 -0.00017 0.00000 -0.03791 -0.03800 0.89443 D74 3.07372 -0.00002 0.00000 -0.04123 -0.04129 3.03242 D75 -1.17423 -0.00004 0.00000 -0.04229 -0.04232 -1.21655 D76 -1.15680 -0.00057 0.00000 -0.04502 -0.04503 -1.20184 D77 0.98448 -0.00042 0.00000 -0.04834 -0.04832 0.93616 D78 3.01972 -0.00044 0.00000 -0.04940 -0.04935 2.97037 D79 3.07698 -0.00032 0.00000 -0.03393 -0.03400 3.04298 D80 -1.06492 -0.00017 0.00000 -0.03725 -0.03729 -1.10221 D81 0.97032 -0.00019 0.00000 -0.03831 -0.03831 0.93200 D82 -1.04380 0.00056 0.00000 0.01703 0.01709 -1.02671 D83 1.07183 0.00031 0.00000 0.02040 0.02042 1.09224 D84 3.10349 0.00041 0.00000 0.02104 0.02108 3.12457 D85 3.09846 0.00037 0.00000 0.02138 0.02142 3.11987 D86 -1.06910 0.00012 0.00000 0.02475 0.02474 -1.04436 D87 0.96255 0.00022 0.00000 0.02538 0.02541 0.98796 D88 1.05979 0.00026 0.00000 0.02253 0.02253 1.08232 D89 -3.10777 0.00001 0.00000 0.02591 0.02586 -3.08191 D90 -1.07612 0.00011 0.00000 0.02654 0.02653 -1.04959 Item Value Threshold Converged? Maximum Force 0.004399 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.249730 0.001800 NO RMS Displacement 0.047494 0.001200 NO Predicted change in Energy=-7.329712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.650631 -1.324351 -0.445324 2 6 0 2.814396 -0.321482 -0.743663 3 6 0 2.464855 1.164155 -0.489634 4 6 0 1.767192 1.451045 0.881055 5 6 0 0.727669 0.399114 0.956383 6 6 0 1.231804 -0.946836 0.937492 7 1 0 3.384749 1.770277 -0.556135 8 1 0 3.684413 -0.598677 -0.119635 9 1 0 3.128346 -0.444987 -1.794739 10 1 0 0.844086 -1.198395 -1.191504 11 1 0 2.002816 -2.364943 -0.524115 12 1 0 2.495920 1.374824 1.709008 13 1 0 1.360694 2.475186 0.901301 14 1 0 1.791052 -1.355257 1.764992 15 1 0 1.792581 1.514634 -1.295921 16 6 0 -2.173771 -1.547363 0.005149 17 6 0 -1.084969 -0.960192 0.848587 18 6 0 -0.614433 0.338025 0.597755 19 6 0 -1.441639 1.370426 -0.097840 20 6 0 -2.319871 0.705992 -1.171209 21 6 0 -3.106330 -0.476546 -0.587705 22 1 0 -0.812184 -1.528342 1.731768 23 1 0 -1.703643 -2.134055 -0.814207 24 1 0 -2.772783 -2.274325 0.588248 25 1 0 -2.077855 1.886564 0.650963 26 1 0 -0.806358 2.153370 -0.552085 27 1 0 -3.011900 1.447365 -1.608858 28 1 0 -1.678069 0.349885 -2.000515 29 1 0 -3.794459 -0.114337 0.200313 30 1 0 -3.742940 -0.927474 -1.370940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564961 0.000000 3 C 2.618699 1.547200 0.000000 4 C 3.078261 2.622632 1.564554 0.000000 5 C 2.405613 2.786368 2.386224 1.480824 0.000000 6 C 1.493356 2.392059 2.830792 2.457572 1.437391 7 H 3.549108 2.176218 1.103636 2.187216 3.350801 8 H 2.183792 1.105974 2.175269 2.979677 3.300869 9 H 2.185828 1.103892 2.175513 3.550711 3.747589 10 H 1.105968 2.202648 2.949772 3.488146 2.679367 11 H 1.101396 2.209660 3.559382 4.073301 3.384949 12 H 3.555447 2.999079 2.208930 1.105604 2.155264 13 H 4.041527 3.555349 2.207414 1.102050 2.171135 14 H 2.214987 2.899875 3.447432 2.942320 2.205096 15 H 2.967070 2.172652 1.106746 2.178053 2.729706 16 C 3.857294 5.190888 5.395738 5.028803 3.621047 17 C 3.048003 4.260077 4.347980 3.734962 2.268257 18 C 2.997003 3.740484 3.368519 2.644091 1.390534 19 C 4.116394 4.625308 3.931507 3.355791 2.600140 20 C 4.518195 5.253494 4.854694 4.633679 3.729386 21 C 4.834017 5.924809 5.808581 5.442801 4.224990 22 H 3.293448 4.553719 4.787813 4.031581 2.586012 23 H 3.470281 4.868580 5.325402 5.270062 3.932329 24 H 4.640831 6.066642 6.357501 5.880093 4.419951 25 H 5.041173 5.545680 4.739098 3.876468 3.190102 26 H 4.259429 4.389926 3.418081 3.028252 2.775991 27 H 5.547560 6.150050 5.597117 5.388823 4.654425 28 H 4.037565 4.713030 4.484375 4.624481 3.812250 29 H 5.615157 6.679144 6.425697 5.817714 4.613558 30 H 5.486792 6.615086 6.609715 6.410179 5.211777 6 7 8 9 10 6 C 0.000000 7 H 3.774758 0.000000 8 H 2.693330 2.427401 0.000000 9 H 3.363601 2.550936 1.771667 0.000000 10 H 2.178584 3.958747 3.094515 2.479791 0.000000 11 H 2.177563 4.360139 2.472058 2.562720 1.774513 12 H 2.753785 2.465213 2.941285 3.998489 4.214615 13 H 3.424640 2.591875 3.986303 4.349785 4.259332 14 H 1.079038 4.206717 2.776518 3.910068 3.108411 15 H 3.370674 1.774157 3.070629 2.423469 2.875948 16 C 3.581597 6.497609 5.935815 5.706775 3.265152 17 C 2.318517 5.422830 4.880077 5.000463 2.817794 18 C 2.274837 4.401848 4.457818 4.510602 2.772960 19 C 3.686314 4.864559 5.491289 5.201918 3.608252 20 C 4.448916 5.835555 6.233731 5.603268 3.692929 21 C 4.622424 6.869011 6.807951 6.350520 4.060963 22 H 2.268680 5.807722 4.950894 5.397934 3.376035 23 H 3.618671 6.418889 5.645437 5.211766 2.740207 24 H 4.233310 7.455442 6.708523 6.621814 4.172155 25 H 4.366245 5.595592 6.322498 6.206618 4.631349 26 H 3.998027 4.208580 5.284676 4.876222 3.790402 27 H 5.497738 6.490733 7.158540 6.427921 4.694983 28 H 4.333674 5.453061 5.761397 4.876042 3.068051 29 H 5.147796 7.460899 7.501366 7.212128 4.962704 30 H 5.484279 7.664576 7.539195 6.901230 4.598522 11 12 13 14 15 11 H 0.000000 12 H 4.383588 0.000000 13 H 5.086352 1.775366 0.000000 14 H 2.510840 2.820162 3.950122 0.000000 15 H 3.961187 3.089309 2.436590 4.195887 0.000000 16 C 4.288640 5.766137 5.429220 4.342094 5.176926 17 C 3.659515 4.360664 4.217329 3.044236 4.359354 18 C 3.926145 3.461811 2.925871 3.164808 3.280874 19 C 5.098917 4.332331 3.173617 4.620582 3.452010 20 C 5.341815 5.651091 4.579509 5.456163 4.193056 21 C 5.447334 6.331482 5.557352 5.503787 5.335326 22 H 3.703124 4.401414 4.630260 2.609195 5.021096 23 H 3.724956 6.026207 5.794672 4.412673 5.076274 24 H 4.904274 6.506276 6.304085 4.801875 6.224858 25 H 6.008992 4.722367 3.497536 5.169033 4.348444 26 H 5.320469 4.077219 2.629070 4.942251 2.777726 27 H 6.392006 6.430364 5.145570 6.504299 4.815132 28 H 4.806137 5.677433 4.708664 5.396420 3.728070 29 H 6.260864 6.637969 5.811421 5.931782 6.008934 30 H 5.983071 7.328713 6.541273 6.375119 6.050745 16 17 18 19 20 16 C 0.000000 17 C 1.497214 0.000000 18 C 2.517420 1.403455 0.000000 19 C 3.010002 2.540613 1.494648 0.000000 20 C 2.546128 2.894948 2.484582 1.537818 0.000000 21 C 1.538762 2.526410 2.877219 2.534259 1.535380 22 H 2.198977 1.084996 2.192811 3.485188 3.961395 23 H 1.112012 2.127344 3.048145 3.586532 2.927978 24 H 1.107833 2.154864 3.388648 3.940415 3.490431 25 H 3.495444 3.021406 2.131292 1.109898 2.184635 26 H 3.984439 3.425459 2.157416 1.105859 2.183790 27 H 3.503695 3.943150 3.442038 2.180554 1.104571 28 H 2.804987 3.191465 2.807573 2.171998 1.107461 29 H 2.172160 2.911540 3.236535 2.798067 2.174494 30 H 2.177194 3.462973 3.907019 3.492437 2.175599 21 22 23 24 25 21 C 0.000000 22 H 3.427731 0.000000 23 H 2.183156 2.764702 0.000000 24 H 2.173966 2.389158 1.769072 0.000000 25 H 2.859432 3.798901 4.295594 4.218987 0.000000 26 H 3.493938 4.332554 4.388148 4.977115 1.770654 27 H 2.180162 4.985316 3.894814 4.328445 2.484377 28 H 2.172314 4.267017 2.752805 3.845331 3.090558 29 H 1.107109 3.638507 3.078965 2.420716 2.674588 30 H 1.105470 4.310125 2.434035 2.567807 3.844399 26 27 28 29 30 26 H 0.000000 27 H 2.545512 0.000000 28 H 2.471921 1.771148 0.000000 29 H 3.825879 2.514839 3.088406 0.000000 30 H 4.334241 2.496174 2.508327 1.769938 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 1.467658 -1.426871 -0.689832 2 6 0 2.709950 -0.523301 -0.988789 3 6 0 2.542513 0.958352 -0.575876 4 6 0 1.977255 1.179878 0.866080 5 6 0 0.837314 0.236813 0.929363 6 6 0 1.189599 -1.145162 0.750111 7 1 0 3.515975 1.471356 -0.660778 8 1 0 3.585979 -0.946977 -0.463195 9 1 0 2.934707 -0.575164 -2.068313 10 1 0 0.629628 -1.147489 -1.355277 11 1 0 1.698291 -2.485243 -0.889156 12 1 0 2.749215 0.949687 1.623345 13 1 0 1.686900 2.233187 1.010124 14 1 0 1.757352 -1.686962 1.490672 15 1 0 1.857857 1.452218 -1.291578 16 6 0 -2.317650 -1.302572 0.041404 17 6 0 -1.115432 -0.914107 0.844782 18 6 0 -0.525158 0.347746 0.674514 19 6 0 -1.281616 1.521719 0.142039 20 6 0 -2.299424 1.057733 -0.913267 21 6 0 -3.167254 -0.089854 -0.377260 22 1 0 -0.845235 -1.590334 1.649100 23 1 0 -1.972249 -1.851454 -0.861922 24 1 0 -2.950103 -2.018147 0.602875 25 1 0 -1.804294 2.024511 0.982206 26 1 0 -0.598144 2.276484 -0.289378 27 1 0 -2.935524 1.904715 -1.226435 28 1 0 -1.759411 0.720648 -1.819485 29 1 0 -3.755416 0.262004 0.492195 30 1 0 -3.902062 -0.395284 -1.144615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7381834 0.6623805 0.5919475 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 416.3813373910 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.002612 -0.005331 0.001925 Ang= -0.72 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) = 0.880873902959E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0020 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 0.000190752 -0.000368810 -0.000255888 2 6 0.000071013 0.000082408 -0.000214306 3 6 0.000040450 0.000159395 0.000054187 4 6 0.000042244 -0.000095461 -0.000647608 5 6 0.002458610 -0.000259319 0.001182015 6 6 -0.001287479 0.000746537 0.000679380 7 1 0.000022053 -0.000039276 0.000087240 8 1 0.000084294 -0.000015224 -0.000089564 9 1 -0.000083035 0.000023393 -0.000031310 10 1 0.000262408 -0.000178809 -0.000004285 11 1 0.000114928 0.000023795 0.000017875 12 1 -0.000007863 -0.000039136 -0.000078989 13 1 -0.000064141 0.000085945 0.000118495 14 1 0.000244661 -0.000009471 -0.000226422 15 1 0.000105378 0.000045221 -0.000031431 16 6 0.000209839 -0.000587309 0.000284588 17 6 0.000927802 -0.000601240 -0.000128580 18 6 -0.002815038 0.000374730 -0.001320482 19 6 -0.000118155 0.000126415 0.000865732 20 6 0.000211828 -0.000038799 -0.000216740 21 6 -0.000041177 0.000034254 -0.000117352 22 1 -0.000750497 -0.000150604 0.000379656 23 1 0.000031617 0.000268099 0.000052026 24 1 0.000014340 -0.000222358 -0.000198546 25 1 -0.000003400 0.000367614 -0.000191687 26 1 0.000346885 -0.000106259 -0.000100659 27 1 -0.000152656 -0.000009877 0.000172966 28 1 -0.000042598 0.000243008 -0.000173896 29 1 0.000117021 0.000199443 0.000011753 30 1 -0.000130081 -0.000058307 0.000121832 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815038 RMS 0.000528068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002269200 RMS 0.000241308 Search for a saddle point. Step number 25 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07057 0.00016 0.00240 0.00317 0.00824 Eigenvalues --- 0.01182 0.01351 0.01560 0.01842 0.02100 Eigenvalues --- 0.02601 0.02910 0.03092 0.03098 0.03127 Eigenvalues --- 0.03142 0.03324 0.03413 0.03435 0.03462 Eigenvalues --- 0.03609 0.03871 0.04486 0.04509 0.04648 Eigenvalues --- 0.04753 0.05536 0.05990 0.06118 0.06553 Eigenvalues --- 0.06618 0.06742 0.06790 0.06817 0.07165 Eigenvalues --- 0.07180 0.07246 0.07277 0.07750 0.08193 Eigenvalues --- 0.09011 0.09209 0.09530 0.09541 0.09985 Eigenvalues --- 0.11441 0.12827 0.13271 0.13956 0.14358 Eigenvalues --- 0.16210 0.16430 0.23536 0.24415 0.24467 Eigenvalues --- 0.24663 0.25188 0.25386 0.25396 0.25399 Eigenvalues --- 0.25436 0.25454 0.25530 0.25563 0.25827 Eigenvalues --- 0.26293 0.26745 0.26972 0.27219 0.27526 Eigenvalues --- 0.27964 0.30710 0.31426 0.34399 0.34464 Eigenvalues --- 0.35737 0.35843 0.38290 0.39046 0.43187 Eigenvalues --- 0.43726 0.48522 0.54802 0.61126 Eigenvectors required to have negative eigenvalues: D65 A40 A27 D42 A25 1 -0.29572 0.28871 0.28371 -0.18808 -0.17858 A41 D40 D67 D36 D68 1 -0.17816 -0.17679 0.16619 0.15082 0.14796 RFO step: Lambda0=5.312353238D-09 Lambda=-6.90934305D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10065739 RMS(Int)= 0.00533912 Iteration 2 RMS(Cart)= 0.00770106 RMS(Int)= 0.00074127 Iteration 3 RMS(Cart)= 0.00004667 RMS(Int)= 0.00074058 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00074058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95735 0.00022 0.00000 0.00122 0.00113 2.95848 R2 2.82203 0.00067 0.00000 0.00521 0.00515 2.82719 R3 2.08998 -0.00021 0.00000 -0.00477 -0.00477 2.08520 R4 2.08134 0.00001 0.00000 0.00086 0.00086 2.08219 R5 2.92378 0.00011 0.00000 0.00095 0.00092 2.92471 R6 2.08999 0.00002 0.00000 -0.00039 -0.00039 2.08960 R7 2.08605 0.00000 0.00000 0.00088 0.00088 2.08693 R8 2.95658 0.00009 0.00000 -0.00398 -0.00391 2.95267 R9 2.08557 -0.00001 0.00000 0.00124 0.00124 2.08681 R10 2.09145 -0.00003 0.00000 -0.00167 -0.00167 2.08978 R11 2.79835 0.00013 0.00000 0.00026 0.00034 2.79869 R12 2.08929 -0.00006 0.00000 0.00259 0.00259 2.09188 R13 2.08257 0.00011 0.00000 0.00004 0.00004 2.08261 R14 2.71627 -0.00051 0.00000 -0.00332 -0.00329 2.71299 R15 2.62773 0.00227 0.00000 0.01823 0.01823 2.64596 R16 2.03909 -0.00004 0.00000 -0.00055 -0.00055 2.03853 R17 2.82932 -0.00002 0.00000 -0.00155 -0.00129 2.82803 R18 2.90784 0.00051 0.00000 0.00573 0.00524 2.91308 R19 2.10140 -0.00017 0.00000 -0.00672 -0.00672 2.09468 R20 2.09350 0.00003 0.00000 -0.00157 -0.00157 2.09193 R21 2.65215 0.00071 0.00000 0.00387 0.00403 2.65617 R22 2.05035 0.00020 0.00000 0.00011 0.00011 2.05046 R23 2.82447 -0.00026 0.00000 -0.00610 -0.00581 2.81866 R24 2.90606 0.00000 0.00000 0.00301 0.00268 2.90874 R25 2.09740 0.00004 0.00000 -0.00150 -0.00150 2.09591 R26 2.08977 0.00017 0.00000 0.00664 0.00664 2.09641 R27 2.90145 0.00023 0.00000 -0.00193 -0.00179 2.89966 R28 2.08734 0.00002 0.00000 0.00194 0.00194 2.08927 R29 2.09280 0.00003 0.00000 0.00020 0.00020 2.09300 R30 2.09213 0.00000 0.00000 0.00062 0.00062 2.09275 R31 2.08904 0.00001 0.00000 -0.00084 -0.00084 2.08819 A1 1.79578 0.00000 0.00000 0.01271 0.01235 1.80813 A2 1.91847 -0.00006 0.00000 -0.00641 -0.00640 1.91207 A3 1.93267 -0.00004 0.00000 -0.00482 -0.00470 1.92796 A4 1.97297 0.00003 0.00000 0.00622 0.00633 1.97930 A5 1.97661 0.00009 0.00000 -0.00501 -0.00488 1.97173 A6 1.86766 -0.00003 0.00000 -0.00277 -0.00285 1.86482 A7 1.99987 0.00003 0.00000 0.00920 0.00893 2.00880 A8 1.89316 0.00002 0.00000 0.00120 0.00124 1.89440 A9 1.89791 -0.00003 0.00000 -0.00661 -0.00649 1.89142 A10 1.90259 -0.00009 0.00000 -0.00157 -0.00151 1.90108 A11 1.90499 0.00007 0.00000 -0.00257 -0.00247 1.90252 A12 1.86029 0.00000 0.00000 -0.00024 -0.00029 1.86001 A13 2.00496 -0.00013 0.00000 -0.00093 -0.00103 2.00393 A14 1.90620 0.00002 0.00000 -0.00403 -0.00402 1.90218 A15 1.89831 0.00006 0.00000 0.00351 0.00352 1.90183 A16 1.90050 0.00001 0.00000 -0.00481 -0.00477 1.89573 A17 1.88527 0.00008 0.00000 0.00726 0.00725 1.89252 A18 1.86344 -0.00002 0.00000 -0.00086 -0.00086 1.86258 A19 1.80014 0.00030 0.00000 0.01308 0.01298 1.81311 A20 1.92786 -0.00016 0.00000 -0.01147 -0.01140 1.91646 A21 1.92941 0.00003 0.00000 0.00880 0.00866 1.93808 A22 1.95587 -0.00009 0.00000 -0.01012 -0.01007 1.94580 A23 1.98262 -0.00012 0.00000 0.00539 0.00522 1.98784 A24 1.86861 0.00004 0.00000 -0.00547 -0.00544 1.86317 A25 2.00237 -0.00003 0.00000 -0.01326 -0.01329 1.98908 A26 2.34009 -0.00033 0.00000 0.00876 0.00860 2.34869 A27 1.86919 0.00032 0.00000 -0.00377 -0.00381 1.86538 A28 1.92543 0.00022 0.00000 0.01332 0.01320 1.93863 A29 2.05904 -0.00042 0.00000 -0.01264 -0.01262 2.04642 A30 2.12483 0.00004 0.00000 0.00014 0.00021 2.12505 A31 1.96585 -0.00016 0.00000 -0.03619 -0.03956 1.92629 A32 1.89077 0.00006 0.00000 0.01719 0.01830 1.90907 A33 1.93269 0.00008 0.00000 0.01168 0.01235 1.94504 A34 1.91717 -0.00002 0.00000 0.00852 0.00913 1.92629 A35 1.90895 0.00009 0.00000 -0.00101 0.00040 1.90935 A36 1.84440 -0.00004 0.00000 0.00259 0.00198 1.84639 A37 2.10122 -0.00030 0.00000 -0.01547 -0.01838 2.08284 A38 2.02198 -0.00034 0.00000 -0.01257 -0.01116 2.01082 A39 2.14786 0.00060 0.00000 0.02404 0.02511 2.17297 A40 1.89456 0.00010 0.00000 -0.00779 -0.00724 1.88732 A41 2.24446 -0.00056 0.00000 -0.01427 -0.01369 2.23077 A42 2.13715 0.00046 0.00000 0.03006 0.02663 2.16378 A43 1.92033 -0.00017 0.00000 0.02278 0.01930 1.93963 A44 1.90126 0.00014 0.00000 0.00680 0.00774 1.90899 A45 1.94149 -0.00002 0.00000 -0.01730 -0.01638 1.92511 A46 1.92246 0.00006 0.00000 0.00881 0.00896 1.93143 A47 1.92545 0.00005 0.00000 -0.02006 -0.01851 1.90694 A48 1.85165 -0.00005 0.00000 -0.00152 -0.00190 1.84975 A49 1.93910 -0.00001 0.00000 0.02111 0.01803 1.95714 A50 1.92235 -0.00006 0.00000 -0.00655 -0.00495 1.91739 A51 1.90778 0.00005 0.00000 -0.00325 -0.00305 1.90474 A52 1.92475 0.00006 0.00000 -0.00901 -0.00829 1.91645 A53 1.91110 -0.00002 0.00000 -0.00032 0.00076 1.91187 A54 1.85688 -0.00002 0.00000 -0.00305 -0.00356 1.85332 A55 1.95192 0.00019 0.00000 0.00680 0.00391 1.95583 A56 1.90724 0.00002 0.00000 -0.00484 -0.00460 1.90264 A57 1.91571 -0.00010 0.00000 -0.00042 0.00106 1.91678 A58 1.91442 -0.00013 0.00000 -0.00648 -0.00553 1.90889 A59 1.91759 -0.00002 0.00000 0.00105 0.00182 1.91941 A60 1.85440 0.00003 0.00000 0.00364 0.00320 1.85760 D1 -0.90011 0.00018 0.00000 0.04131 0.04134 -0.85877 D2 1.22985 0.00010 0.00000 0.04645 0.04645 1.27630 D3 -3.03676 0.00009 0.00000 0.04329 0.04332 -2.99344 D4 1.20591 0.00019 0.00000 0.05257 0.05252 1.25844 D5 -2.94732 0.00011 0.00000 0.05770 0.05763 -2.88969 D6 -0.93074 0.00010 0.00000 0.05454 0.05451 -0.87623 D7 -3.01734 0.00010 0.00000 0.04222 0.04227 -2.97506 D8 -0.88738 0.00001 0.00000 0.04736 0.04738 -0.84000 D9 1.12920 0.00001 0.00000 0.04419 0.04425 1.17345 D10 1.10054 -0.00019 0.00000 -0.02384 -0.02389 1.07666 D11 -1.45285 0.00002 0.00000 -0.02574 -0.02570 -1.47854 D12 -0.96768 -0.00012 0.00000 -0.02698 -0.02701 -0.99470 D13 2.76211 0.00008 0.00000 -0.02888 -0.02883 2.73328 D14 -3.09561 -0.00019 0.00000 -0.02423 -0.02433 -3.11994 D15 0.63419 0.00002 0.00000 -0.02614 -0.02614 0.60804 D16 0.83106 -0.00001 0.00000 -0.03097 -0.03104 0.80002 D17 2.97177 -0.00007 0.00000 -0.04106 -0.04109 2.93068 D18 -1.28380 -0.00006 0.00000 -0.04236 -0.04238 -1.32619 D19 -1.29375 0.00002 0.00000 -0.03769 -0.03770 -1.33145 D20 0.84696 -0.00005 0.00000 -0.04777 -0.04775 0.79921 D21 2.87457 -0.00004 0.00000 -0.04907 -0.04904 2.82552 D22 2.96387 0.00003 0.00000 -0.03510 -0.03516 2.92871 D23 -1.17861 -0.00004 0.00000 -0.04519 -0.04521 -1.22381 D24 0.84900 -0.00002 0.00000 -0.04648 -0.04650 0.80250 D25 -0.80743 -0.00001 0.00000 -0.00116 -0.00111 -0.80854 D26 1.28556 -0.00003 0.00000 -0.01119 -0.01118 1.27438 D27 -2.93267 -0.00006 0.00000 -0.01964 -0.01967 -2.95235 D28 -2.95121 0.00005 0.00000 0.00848 0.00852 -2.94269 D29 -0.85822 0.00004 0.00000 -0.00155 -0.00155 -0.85977 D30 1.20674 0.00000 0.00000 -0.01000 -0.01005 1.19669 D31 1.31455 0.00003 0.00000 0.00814 0.00818 1.32272 D32 -2.87565 0.00002 0.00000 -0.00189 -0.00189 -2.87754 D33 -0.81070 -0.00002 0.00000 -0.01034 -0.01039 -0.82109 D34 1.05703 -0.00009 0.00000 0.00713 0.00712 1.06415 D35 -1.62548 -0.00006 0.00000 0.03466 0.03467 -1.59081 D36 -1.01659 -0.00003 0.00000 0.01794 0.01795 -0.99864 D37 2.58409 0.00000 0.00000 0.04547 0.04550 2.62959 D38 -3.13721 0.00008 0.00000 0.02886 0.02889 -3.10832 D39 0.46346 0.00010 0.00000 0.05639 0.05644 0.51990 D40 -1.32210 0.00037 0.00000 0.01091 0.01087 -1.31123 D41 1.20538 -0.00002 0.00000 0.00812 0.00804 1.21342 D42 1.47995 0.00020 0.00000 -0.00536 -0.00518 1.47477 D43 -2.27576 -0.00019 0.00000 -0.00815 -0.00801 -2.28377 D44 3.09211 -0.00028 0.00000 -0.01735 -0.01821 3.07390 D45 0.07689 -0.00031 0.00000 -0.09149 -0.09074 -0.01385 D46 0.38518 -0.00020 0.00000 0.01081 0.01006 0.39524 D47 -2.63004 -0.00024 0.00000 -0.06333 -0.06247 -2.69251 D48 -0.48568 0.00008 0.00000 -0.13728 -0.13647 -0.62215 D49 2.49426 -0.00010 0.00000 -0.16144 -0.16058 2.33367 D50 1.63860 0.00000 0.00000 -0.13800 -0.13819 1.50041 D51 -1.66465 -0.00018 0.00000 -0.16215 -0.16230 -1.82695 D52 -2.62950 0.00003 0.00000 -0.11858 -0.11785 -2.74736 D53 0.35043 -0.00015 0.00000 -0.14273 -0.14196 0.20847 D54 0.78902 0.00007 0.00000 0.11699 0.11662 0.90564 D55 -1.33407 0.00009 0.00000 0.12401 0.12418 -1.20989 D56 2.92201 0.00009 0.00000 0.12263 0.12236 3.04437 D57 -1.32022 0.00011 0.00000 0.11334 0.11353 -1.20669 D58 2.83988 0.00013 0.00000 0.12036 0.12109 2.96097 D59 0.81277 0.00013 0.00000 0.11898 0.11927 0.93204 D60 2.94609 0.00012 0.00000 0.10601 0.10572 3.05181 D61 0.82300 0.00014 0.00000 0.11303 0.11328 0.93628 D62 -1.20411 0.00014 0.00000 0.11165 0.11146 -1.09265 D63 -2.60649 0.00013 0.00000 -0.03710 -0.03736 -2.64384 D64 0.41811 0.00008 0.00000 0.02790 0.02835 0.44646 D65 0.70881 0.00042 0.00000 -0.00729 -0.00688 0.70194 D66 -2.54978 0.00037 0.00000 0.05771 0.05883 -2.49095 D67 2.39016 -0.00004 0.00000 0.19661 0.19732 2.58748 D68 -1.78397 0.00001 0.00000 0.22579 0.22589 -1.55808 D69 0.25104 0.00002 0.00000 0.21806 0.21876 0.46979 D70 -0.60936 -0.00005 0.00000 0.11625 0.11695 -0.49241 D71 1.49970 0.00000 0.00000 0.14543 0.14552 1.64522 D72 -2.74848 0.00002 0.00000 0.13770 0.13839 -2.61009 D73 0.89443 -0.00012 0.00000 -0.14164 -0.14149 0.75293 D74 3.03242 -0.00010 0.00000 -0.14324 -0.14321 2.88921 D75 -1.21655 -0.00013 0.00000 -0.15261 -0.15209 -1.36864 D76 -1.20184 -0.00022 0.00000 -0.17013 -0.16983 -1.37167 D77 0.93616 -0.00020 0.00000 -0.17174 -0.17155 0.76461 D78 2.97037 -0.00023 0.00000 -0.18110 -0.18043 2.78994 D79 3.04298 -0.00023 0.00000 -0.16157 -0.16176 2.88123 D80 -1.10221 -0.00021 0.00000 -0.16317 -0.16347 -1.26568 D81 0.93200 -0.00023 0.00000 -0.17254 -0.17235 0.75965 D82 -1.02671 -0.00008 0.00000 0.01698 0.01836 -1.00835 D83 1.09224 -0.00001 0.00000 0.01091 0.01133 1.10358 D84 3.12457 -0.00006 0.00000 0.01217 0.01304 3.13761 D85 3.11987 -0.00003 0.00000 0.01712 0.01815 3.13803 D86 -1.04436 0.00004 0.00000 0.01106 0.01113 -1.03323 D87 0.98796 -0.00001 0.00000 0.01231 0.01284 1.00080 D88 1.08232 -0.00003 0.00000 0.02627 0.02681 1.10913 D89 -3.08191 0.00004 0.00000 0.02021 0.01979 -3.06212 D90 -1.04959 -0.00001 0.00000 0.02146 0.02149 -1.02809 Item Value Threshold Converged? Maximum Force 0.002269 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.498100 0.001800 NO RMS Displacement 0.102833 0.001200 NO Predicted change in Energy=-6.033629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.714926 -1.347263 -0.390993 2 6 0 2.865354 -0.330271 -0.696309 3 6 0 2.503477 1.157440 -0.470261 4 6 0 1.757400 1.454553 0.870055 5 6 0 0.711373 0.408078 0.934046 6 6 0 1.227382 -0.931365 0.960893 7 1 0 3.427968 1.760655 -0.500342 8 1 0 3.737632 -0.586784 -0.066983 9 1 0 3.182345 -0.467957 -1.745194 10 1 0 0.942580 -1.277762 -1.175999 11 1 0 2.098396 -2.380038 -0.410867 12 1 0 2.463925 1.374022 1.718423 13 1 0 1.361403 2.482938 0.882987 14 1 0 1.756209 -1.318999 1.817497 15 1 0 1.869837 1.504446 -1.307530 16 6 0 -2.154386 -1.566680 -0.085609 17 6 0 -1.081490 -0.978291 0.775956 18 6 0 -0.620094 0.322367 0.509358 19 6 0 -1.430237 1.369844 -0.177119 20 6 0 -2.455965 0.738588 -1.135581 21 6 0 -3.156764 -0.476611 -0.513768 22 1 0 -0.850991 -1.539914 1.675288 23 1 0 -1.693409 -2.038313 -0.976527 24 1 0 -2.695125 -2.377872 0.438818 25 1 0 -1.939083 1.997961 0.582261 26 1 0 -0.769843 2.054932 -0.747416 27 1 0 -3.207497 1.493499 -1.431642 28 1 0 -1.941652 0.432861 -2.067633 29 1 0 -3.737364 -0.152454 0.371806 30 1 0 -3.886305 -0.898308 -1.228626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565558 0.000000 3 C 2.627096 1.547688 0.000000 4 C 3.072819 2.620430 1.562483 0.000000 5 C 2.417451 2.800509 2.396927 1.481005 0.000000 6 C 1.496084 2.406363 2.835441 2.445766 1.435651 7 H 3.550439 2.174146 1.104290 2.182312 3.356609 8 H 2.185097 1.105766 2.174417 2.994397 3.339170 9 H 2.181824 1.104355 2.174450 3.544861 3.748529 10 H 1.103442 2.196565 2.977360 3.509389 2.710683 11 H 1.101848 2.207090 3.561091 4.057232 3.392082 12 H 3.523638 2.982733 2.199730 1.106974 2.149357 13 H 4.051968 3.559521 2.211913 1.102069 2.174900 14 H 2.209057 2.920104 3.453260 2.930911 2.203399 15 H 2.999380 2.175048 1.105863 2.181057 2.751132 16 C 3.887542 5.205713 5.409665 5.034204 3.626560 17 C 3.052516 4.262050 4.355042 3.739904 2.271865 18 C 3.008424 3.745386 3.378417 2.657899 1.400182 19 C 4.161785 4.648876 3.950335 3.356304 2.597340 20 C 4.722448 5.445352 5.021370 4.720977 3.797976 21 C 4.950401 6.026661 5.891548 5.458330 4.223899 22 H 3.300086 4.571535 4.809528 4.052029 2.604822 23 H 3.526634 4.876294 5.299339 5.245766 3.926588 24 H 4.604269 6.033250 6.352190 5.890537 4.428431 25 H 5.048715 5.489811 4.642264 3.747280 3.110691 26 H 4.228007 4.348156 3.405426 3.060004 2.780906 27 H 5.777813 6.383288 5.801070 5.472616 4.704483 28 H 4.398924 5.056699 4.778680 4.832893 4.006149 29 H 5.633551 6.690918 6.432185 5.746578 4.519024 30 H 5.681283 6.796391 6.755037 6.464659 5.246183 6 7 8 9 10 6 C 0.000000 7 H 3.771572 0.000000 8 H 2.734341 2.407106 0.000000 9 H 3.370391 2.564507 1.771681 0.000000 10 H 2.183440 3.983170 3.085398 2.448737 0.000000 11 H 2.176935 4.349840 2.453796 2.571270 1.770974 12 H 2.723546 2.449854 2.941898 3.988190 4.210004 13 H 3.417820 2.589591 3.996511 4.350971 4.307865 14 H 1.078745 4.201360 2.830803 3.930764 3.102372 15 H 3.389936 1.773406 3.066082 2.409274 2.935607 16 C 3.596546 6.511977 5.972974 5.695798 3.296001 17 C 2.316741 5.428257 4.907928 4.979652 2.827839 18 C 2.277914 4.413046 4.488708 4.490675 2.800499 19 C 3.695073 4.884605 5.526969 5.206946 3.692944 20 C 4.555325 6.005732 6.423329 5.798096 3.951887 21 C 4.647812 6.954440 6.909736 6.457615 4.229068 22 H 2.280422 5.825514 4.999943 5.395979 3.378677 23 H 3.675588 6.394326 5.694770 5.179753 2.750757 24 H 4.213194 7.449946 6.696581 6.554566 4.129258 25 H 4.330220 5.480291 6.271165 6.142217 4.703809 26 H 3.978089 4.215360 5.268679 4.793779 3.771329 27 H 5.592167 6.705825 7.377309 6.691466 4.996837 28 H 4.590845 5.749110 6.107090 5.212561 3.469876 29 H 5.059884 7.467437 7.500450 7.243177 5.056075 30 H 5.562812 7.816590 7.718217 7.100554 4.844057 11 12 13 14 15 11 H 0.000000 12 H 4.331335 0.000000 13 H 5.085839 1.772908 0.000000 14 H 2.491687 2.786224 3.934960 0.000000 15 H 3.993177 3.086478 2.452410 4.213140 0.000000 16 C 4.342062 5.764639 5.449620 4.356135 5.207617 17 C 3.672209 4.357934 4.237840 3.041944 4.383518 18 C 3.942080 3.475485 2.955334 3.170509 3.301235 19 C 5.154367 4.331004 3.186857 4.621884 3.490907 20 C 5.567158 5.723149 4.657217 5.540465 4.396438 21 C 5.590199 6.324529 5.578861 5.502883 5.460894 22 H 3.709008 4.413792 4.658945 2.620404 5.056505 23 H 3.848964 6.015830 5.764666 4.497093 5.035615 24 H 4.868245 6.506143 6.346667 4.778738 6.241875 25 H 6.037749 4.589842 3.349455 5.116954 4.280507 26 H 5.292354 4.123258 2.717280 4.933876 2.754028 27 H 6.648216 6.488622 5.216449 6.565472 5.078862 28 H 5.194157 5.884651 4.880486 5.642467 4.031563 29 H 6.295300 6.526829 5.762294 5.799155 6.083272 30 H 6.219397 7.360299 6.590157 6.426026 6.237998 16 17 18 19 20 16 C 0.000000 17 C 1.496530 0.000000 18 C 2.505301 1.405586 0.000000 19 C 3.025878 2.558069 1.491573 0.000000 20 C 2.551010 2.913904 2.499898 1.539237 0.000000 21 C 1.541535 2.494360 2.849534 2.550220 1.534432 22 H 2.190962 1.085057 2.209252 3.497661 3.958346 23 H 1.108455 2.137590 2.988757 3.510533 2.884090 24 H 1.107003 2.162477 3.406174 4.003086 3.499751 25 H 3.633052 3.103395 2.133697 1.109105 2.191841 26 H 3.933322 3.408552 2.145621 1.109371 2.174038 27 H 3.505074 3.937403 3.440012 2.178938 1.105596 28 H 2.823444 3.288956 2.898208 2.171065 1.107568 29 H 2.171424 2.810518 3.156224 2.818075 2.169829 30 H 2.180081 3.448440 3.895994 3.504632 2.175766 21 22 23 24 25 21 C 0.000000 22 H 3.352487 0.000000 23 H 2.189628 2.826693 0.000000 24 H 2.176080 2.373154 1.766901 0.000000 25 H 2.967748 3.859431 4.333784 4.442982 0.000000 26 H 3.487219 4.335781 4.202395 4.976305 1.771556 27 H 2.174029 4.940418 3.869534 4.329972 2.432932 28 H 2.172126 4.369307 2.712718 3.840604 3.077577 29 H 1.107436 3.457638 3.090667 2.458300 2.811119 30 H 1.105025 4.249412 2.484343 2.527527 3.931838 26 27 28 29 30 26 H 0.000000 27 H 2.593363 0.000000 28 H 2.397337 1.769689 0.000000 29 H 3.864117 2.498469 3.085132 0.000000 30 H 4.320362 2.494541 2.501523 1.771966 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 1.548900 -1.440918 -0.648212 2 6 0 2.765812 -0.506076 -0.958322 3 6 0 2.568728 0.978861 -0.569147 4 6 0 1.960422 1.209320 0.851489 5 6 0 0.825669 0.259463 0.910540 6 6 0 1.209568 -1.116995 0.772419 7 1 0 3.542406 1.496933 -0.624007 8 1 0 3.654854 -0.899847 -0.431760 9 1 0 2.986265 -0.568546 -2.038646 10 1 0 0.728863 -1.226262 -1.354643 11 1 0 1.827496 -2.496985 -0.793735 12 1 0 2.718949 0.983438 1.625443 13 1 0 1.668435 2.262834 0.990803 14 1 0 1.762551 -1.632171 1.542155 15 1 0 1.909279 1.461262 -1.314364 16 6 0 -2.288392 -1.341813 -0.033111 17 6 0 -1.100284 -0.938756 0.782700 18 6 0 -0.536537 0.335160 0.595618 19 6 0 -1.291437 1.512943 0.078180 20 6 0 -2.444363 1.072633 -0.841678 21 6 0 -3.210027 -0.129818 -0.273916 22 1 0 -0.856952 -1.603850 1.604762 23 1 0 -1.945368 -1.763597 -0.999086 24 1 0 -2.863454 -2.148639 0.460640 25 1 0 -1.676871 2.106957 0.931820 26 1 0 -0.613429 2.188541 -0.482692 27 1 0 -3.139501 1.917071 -1.003074 28 1 0 -2.035455 0.814533 -1.838114 29 1 0 -3.686497 0.157020 0.683746 30 1 0 -4.029937 -0.412710 -0.958606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7622397 0.6507450 0.5753976 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 415.1589930495 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000261 -0.001284 -0.006514 Ang= 0.76 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) = 0.884393382372E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 1.0020 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 -0.000256812 0.000792231 0.000902942 2 6 -0.000254895 -0.000065479 0.000325703 3 6 -0.000077855 -0.000669935 0.000174369 4 6 -0.000627335 0.000910429 0.001724654 5 6 -0.004096291 -0.002131059 -0.004825173 6 6 0.000461872 -0.000994448 -0.001806343 7 1 -0.000059760 0.000098073 -0.000232012 8 1 -0.000173378 -0.000119139 0.000145182 9 1 0.000154595 0.000082538 0.000041447 10 1 -0.001093170 0.000106615 -0.000125320 11 1 -0.000013706 -0.000018257 0.000124759 12 1 -0.000097745 0.000329031 0.000348429 13 1 -0.000275593 -0.000265437 -0.000723733 14 1 0.000240816 0.000155705 0.000521791 15 1 -0.000330477 -0.000123902 0.000119648 16 6 -0.002323506 0.002038538 0.000022339 17 6 0.001213434 0.001213875 -0.001410607 18 6 0.005899628 -0.000846167 0.008073290 19 6 0.000419298 -0.000840946 -0.003404649 20 6 0.000361592 0.000306284 -0.000472925 21 6 -0.000451889 -0.000951995 0.000030668 22 1 0.001243896 0.001647809 -0.000000566 23 1 0.000368847 0.000186236 -0.000642865 24 1 0.000438544 -0.000192334 -0.000011519 25 1 -0.000202373 -0.000829127 0.000169818 26 1 -0.000258576 0.000429918 0.000768646 27 1 0.000126190 0.000063806 0.000016727 28 1 -0.000037986 -0.000187289 0.000145815 29 1 -0.000278341 -0.000141121 0.000029524 30 1 -0.000019022 0.000015546 -0.000030038 ------------------------------------------------------------------- Cartesian Forces: Max 0.008073290 RMS 0.001469386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007293823 RMS 0.000785029 Search for a saddle point. Step number 26 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06686 0.00151 0.00244 0.00326 0.00822 Eigenvalues --- 0.01156 0.01360 0.01539 0.01839 0.02160 Eigenvalues --- 0.02608 0.02879 0.03092 0.03100 0.03127 Eigenvalues --- 0.03141 0.03324 0.03420 0.03436 0.03462 Eigenvalues --- 0.03603 0.03892 0.04490 0.04508 0.04666 Eigenvalues --- 0.04766 0.05546 0.06003 0.06129 0.06568 Eigenvalues --- 0.06621 0.06745 0.06789 0.06913 0.07168 Eigenvalues --- 0.07184 0.07248 0.07285 0.07738 0.08253 Eigenvalues --- 0.09131 0.09231 0.09532 0.09541 0.09950 Eigenvalues --- 0.11485 0.12917 0.13241 0.13950 0.14402 Eigenvalues --- 0.16211 0.16463 0.23448 0.24414 0.24471 Eigenvalues --- 0.24667 0.25184 0.25384 0.25394 0.25400 Eigenvalues --- 0.25435 0.25454 0.25518 0.25562 0.25749 Eigenvalues --- 0.26306 0.26658 0.26964 0.27160 0.27529 Eigenvalues --- 0.27812 0.30717 0.31359 0.34436 0.34476 Eigenvalues --- 0.35746 0.35798 0.38334 0.39093 0.43181 Eigenvalues --- 0.43723 0.48506 0.54757 0.61284 Eigenvectors required to have negative eigenvalues: D65 A27 A40 D42 A25 1 0.31031 -0.27468 -0.27056 0.18282 0.18181 A41 D40 D67 D66 D36 1 0.17425 0.17211 -0.15865 0.15566 -0.15508 RFO step: Lambda0=2.302522346D-05 Lambda=-8.34443464D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04565402 RMS(Int)= 0.00090679 Iteration 2 RMS(Cart)= 0.00125753 RMS(Int)= 0.00012096 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00012096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95848 -0.00030 0.00000 -0.00030 -0.00032 2.95816 R2 2.82719 -0.00198 0.00000 -0.00441 -0.00442 2.82276 R3 2.08520 0.00086 0.00000 0.00342 0.00342 2.08862 R4 2.08219 0.00001 0.00000 -0.00004 -0.00004 2.08216 R5 2.92471 -0.00012 0.00000 -0.00112 -0.00113 2.92357 R6 2.08960 -0.00003 0.00000 0.00022 0.00022 2.08982 R7 2.08693 -0.00001 0.00000 -0.00049 -0.00049 2.08644 R8 2.95267 -0.00021 0.00000 0.00252 0.00253 2.95520 R9 2.08681 0.00001 0.00000 -0.00101 -0.00101 2.08580 R10 2.08978 0.00006 0.00000 0.00147 0.00147 2.09125 R11 2.79869 -0.00096 0.00000 0.00076 0.00078 2.79947 R12 2.09188 0.00018 0.00000 -0.00166 -0.00166 2.09022 R13 2.08261 -0.00016 0.00000 -0.00054 -0.00054 2.08207 R14 2.71299 -0.00014 0.00000 0.00123 0.00125 2.71423 R15 2.64596 -0.00729 0.00000 -0.01329 -0.01329 2.63267 R16 2.03853 0.00048 0.00000 0.00079 0.00079 2.03932 R17 2.82803 0.00133 0.00000 0.00122 0.00127 2.82930 R18 2.91308 -0.00094 0.00000 -0.00512 -0.00525 2.90783 R19 2.09468 0.00059 0.00000 0.00527 0.00527 2.09995 R20 2.09193 -0.00008 0.00000 0.00004 0.00004 2.09197 R21 2.65617 -0.00394 0.00000 -0.00488 -0.00485 2.65132 R22 2.05046 -0.00059 0.00000 -0.00079 -0.00079 2.04967 R23 2.81866 0.00085 0.00000 0.00583 0.00592 2.82459 R24 2.90874 0.00003 0.00000 -0.00236 -0.00244 2.90630 R25 2.09591 -0.00026 0.00000 0.00079 0.00079 2.09670 R26 2.09641 -0.00028 0.00000 -0.00316 -0.00316 2.09324 R27 2.89966 0.00015 0.00000 0.00168 0.00173 2.90138 R28 2.08927 -0.00005 0.00000 -0.00032 -0.00032 2.08895 R29 2.09300 -0.00009 0.00000 -0.00088 -0.00088 2.09212 R30 2.09275 0.00013 0.00000 -0.00007 -0.00007 2.09268 R31 2.08819 0.00003 0.00000 0.00039 0.00039 2.08858 A1 1.80813 0.00003 0.00000 -0.00679 -0.00685 1.80128 A2 1.91207 0.00024 0.00000 0.00660 0.00659 1.91866 A3 1.92796 0.00015 0.00000 0.00042 0.00043 1.92840 A4 1.97930 -0.00034 0.00000 -0.00353 -0.00350 1.97580 A5 1.97173 -0.00013 0.00000 0.00164 0.00166 1.97339 A6 1.86482 0.00008 0.00000 0.00183 0.00182 1.86663 A7 2.00880 -0.00031 0.00000 -0.00487 -0.00495 2.00385 A8 1.89440 0.00009 0.00000 -0.00175 -0.00173 1.89267 A9 1.89142 0.00006 0.00000 0.00406 0.00408 1.89550 A10 1.90108 0.00031 0.00000 0.00165 0.00166 1.90274 A11 1.90252 -0.00010 0.00000 0.00098 0.00101 1.90354 A12 1.86001 -0.00003 0.00000 0.00027 0.00026 1.86027 A13 2.00393 0.00058 0.00000 0.00100 0.00096 2.00489 A14 1.90218 0.00012 0.00000 0.00369 0.00369 1.90587 A15 1.90183 -0.00042 0.00000 -0.00338 -0.00338 1.89845 A16 1.89573 -0.00023 0.00000 0.00383 0.00383 1.89955 A17 1.89252 -0.00018 0.00000 -0.00578 -0.00578 1.88674 A18 1.86258 0.00011 0.00000 0.00060 0.00060 1.86319 A19 1.81311 -0.00139 0.00000 -0.01241 -0.01242 1.80069 A20 1.91646 0.00068 0.00000 0.00861 0.00864 1.92510 A21 1.93808 0.00008 0.00000 -0.00583 -0.00588 1.93220 A22 1.94580 0.00032 0.00000 0.00639 0.00640 1.95220 A23 1.98784 0.00044 0.00000 -0.00006 -0.00017 1.98768 A24 1.86317 -0.00010 0.00000 0.00347 0.00348 1.86665 A25 1.98908 0.00129 0.00000 0.00469 0.00469 1.99378 A26 2.34869 -0.00102 0.00000 -0.00734 -0.00735 2.34134 A27 1.86538 -0.00024 0.00000 0.00426 0.00426 1.86965 A28 1.93863 -0.00046 0.00000 -0.00435 -0.00439 1.93424 A29 2.04642 0.00090 0.00000 0.00825 0.00826 2.05468 A30 2.12505 -0.00034 0.00000 -0.00037 -0.00037 2.12468 A31 1.92629 0.00099 0.00000 0.02228 0.02175 1.94805 A32 1.90907 -0.00041 0.00000 -0.01265 -0.01239 1.89669 A33 1.94504 -0.00042 0.00000 -0.00587 -0.00595 1.93909 A34 1.92629 -0.00034 0.00000 -0.00882 -0.00871 1.91758 A35 1.90935 -0.00005 0.00000 0.00423 0.00445 1.91381 A36 1.84639 0.00019 0.00000 -0.00050 -0.00061 1.84578 A37 2.08284 0.00014 0.00000 0.01067 0.01035 2.09318 A38 2.01082 0.00181 0.00000 0.01155 0.01173 2.02255 A39 2.17297 -0.00195 0.00000 -0.02026 -0.02018 2.15279 A40 1.88732 -0.00034 0.00000 0.00853 0.00838 1.89570 A41 2.23077 0.00072 0.00000 0.00732 0.00719 2.23796 A42 2.16378 -0.00042 0.00000 -0.01788 -0.01840 2.14539 A43 1.93963 0.00075 0.00000 0.00224 0.00180 1.94142 A44 1.90899 -0.00038 0.00000 -0.00734 -0.00715 1.90184 A45 1.92511 -0.00030 0.00000 0.00525 0.00527 1.93038 A46 1.93143 -0.00026 0.00000 -0.00699 -0.00699 1.92444 A47 1.90694 0.00007 0.00000 0.00675 0.00694 1.91388 A48 1.84975 0.00007 0.00000 0.00001 -0.00001 1.84974 A49 1.95714 -0.00030 0.00000 -0.00591 -0.00626 1.95088 A50 1.91739 0.00022 0.00000 -0.00088 -0.00065 1.91675 A51 1.90474 -0.00005 0.00000 0.00307 0.00304 1.90778 A52 1.91645 -0.00006 0.00000 0.00106 0.00108 1.91754 A53 1.91187 0.00021 0.00000 0.00089 0.00107 1.91294 A54 1.85332 0.00000 0.00000 0.00224 0.00219 1.85551 A55 1.95583 -0.00108 0.00000 -0.00558 -0.00600 1.94983 A56 1.90264 0.00011 0.00000 0.00420 0.00420 1.90684 A57 1.91678 0.00053 0.00000 0.00056 0.00082 1.91760 A58 1.90889 0.00046 0.00000 0.00345 0.00365 1.91254 A59 1.91941 0.00026 0.00000 -0.00005 0.00000 1.91941 A60 1.85760 -0.00024 0.00000 -0.00234 -0.00241 1.85519 D1 -0.85877 -0.00023 0.00000 -0.01740 -0.01738 -0.87615 D2 1.27630 0.00002 0.00000 -0.01997 -0.01995 1.25635 D3 -2.99344 0.00006 0.00000 -0.01842 -0.01840 -3.01183 D4 1.25844 -0.00050 0.00000 -0.02206 -0.02208 1.23636 D5 -2.88969 -0.00025 0.00000 -0.02463 -0.02465 -2.91433 D6 -0.87623 -0.00020 0.00000 -0.02309 -0.02310 -0.89933 D7 -2.97506 -0.00017 0.00000 -0.01559 -0.01558 -2.99064 D8 -0.84000 0.00008 0.00000 -0.01815 -0.01815 -0.85815 D9 1.17345 0.00012 0.00000 -0.01661 -0.01660 1.15686 D10 1.07666 -0.00017 0.00000 0.00878 0.00877 1.08543 D11 -1.47854 -0.00017 0.00000 0.00390 0.00389 -1.47465 D12 -0.99470 -0.00030 0.00000 0.00689 0.00689 -0.98781 D13 2.73328 -0.00030 0.00000 0.00201 0.00201 2.73529 D14 -3.11994 -0.00004 0.00000 0.00589 0.00588 -3.11406 D15 0.60804 -0.00004 0.00000 0.00101 0.00100 0.60904 D16 0.80002 0.00018 0.00000 0.02102 0.02102 0.82104 D17 2.93068 0.00038 0.00000 0.02952 0.02952 2.96021 D18 -1.32619 0.00034 0.00000 0.03041 0.03041 -1.29578 D19 -1.33145 0.00004 0.00000 0.02545 0.02546 -1.30599 D20 0.79921 0.00024 0.00000 0.03395 0.03396 0.83317 D21 2.82552 0.00020 0.00000 0.03483 0.03484 2.86037 D22 2.92871 -0.00003 0.00000 0.02368 0.02367 2.95239 D23 -1.22381 0.00016 0.00000 0.03218 0.03217 -1.19164 D24 0.80250 0.00013 0.00000 0.03306 0.03306 0.83556 D25 -0.80854 0.00032 0.00000 -0.00920 -0.00916 -0.81770 D26 1.27438 0.00026 0.00000 -0.00441 -0.00440 1.26998 D27 -2.95235 0.00061 0.00000 0.00170 0.00167 -2.95068 D28 -2.94269 -0.00006 0.00000 -0.01760 -0.01757 -2.96026 D29 -0.85977 -0.00012 0.00000 -0.01281 -0.01281 -0.87258 D30 1.19669 0.00023 0.00000 -0.00670 -0.00674 1.18995 D31 1.32272 0.00003 0.00000 -0.01726 -0.01722 1.30550 D32 -2.87754 -0.00003 0.00000 -0.01246 -0.01246 -2.89001 D33 -0.82109 0.00032 0.00000 -0.00636 -0.00639 -0.82747 D34 1.06415 0.00014 0.00000 0.00411 0.00409 1.06823 D35 -1.59081 0.00000 0.00000 -0.00244 -0.00245 -1.59327 D36 -0.99864 -0.00002 0.00000 -0.00202 -0.00202 -1.00066 D37 2.62959 -0.00016 0.00000 -0.00857 -0.00856 2.62103 D38 -3.10832 -0.00044 0.00000 -0.01132 -0.01132 -3.11965 D39 0.51990 -0.00059 0.00000 -0.01787 -0.01786 0.50204 D40 -1.31123 -0.00083 0.00000 -0.00959 -0.00960 -1.32083 D41 1.21342 -0.00035 0.00000 -0.00120 -0.00123 1.21218 D42 1.47477 -0.00108 0.00000 -0.00816 -0.00813 1.46664 D43 -2.28377 -0.00060 0.00000 0.00023 0.00024 -2.28353 D44 3.07390 -0.00023 0.00000 0.00103 0.00077 3.07467 D45 -0.01385 0.00074 0.00000 0.04317 0.04342 0.02957 D46 0.39524 -0.00068 0.00000 -0.00554 -0.00579 0.38945 D47 -2.69251 0.00028 0.00000 0.03660 0.03686 -2.65565 D48 -0.62215 -0.00006 0.00000 0.04975 0.04991 -0.57224 D49 2.33367 -0.00027 0.00000 0.05839 0.05862 2.39230 D50 1.50041 -0.00012 0.00000 0.04481 0.04476 1.54517 D51 -1.82695 -0.00032 0.00000 0.05345 0.05347 -1.77348 D52 -2.74736 -0.00039 0.00000 0.03294 0.03309 -2.71427 D53 0.20847 -0.00060 0.00000 0.04158 0.04180 0.25027 D54 0.90564 -0.00008 0.00000 -0.04439 -0.04438 0.86126 D55 -1.20989 -0.00004 0.00000 -0.04798 -0.04793 -1.25782 D56 3.04437 -0.00011 0.00000 -0.04788 -0.04790 2.99647 D57 -1.20669 0.00001 0.00000 -0.03738 -0.03728 -1.24397 D58 2.96097 0.00005 0.00000 -0.04097 -0.04084 2.92013 D59 0.93204 -0.00002 0.00000 -0.04087 -0.04080 0.89123 D60 3.05181 0.00001 0.00000 -0.03419 -0.03414 3.01767 D61 0.93628 0.00005 0.00000 -0.03778 -0.03769 0.89859 D62 -1.09265 -0.00002 0.00000 -0.03768 -0.03766 -1.13031 D63 -2.64384 -0.00004 0.00000 0.02234 0.02226 -2.62158 D64 0.44646 -0.00092 0.00000 -0.01689 -0.01674 0.42972 D65 0.70194 -0.00027 0.00000 0.00881 0.00892 0.71086 D66 -2.49095 -0.00115 0.00000 -0.03042 -0.03008 -2.52102 D67 2.58748 -0.00076 0.00000 -0.08701 -0.08680 2.50068 D68 -1.55808 -0.00085 0.00000 -0.09934 -0.09923 -1.65731 D69 0.46979 -0.00115 0.00000 -0.10060 -0.10044 0.36936 D70 -0.49241 0.00034 0.00000 -0.03962 -0.03952 -0.53193 D71 1.64522 0.00025 0.00000 -0.05194 -0.05195 1.59327 D72 -2.61009 -0.00005 0.00000 -0.05321 -0.05316 -2.66325 D73 0.75293 0.00018 0.00000 0.05313 0.05319 0.80613 D74 2.88921 0.00006 0.00000 0.04981 0.04985 2.93906 D75 -1.36864 0.00015 0.00000 0.05377 0.05386 -1.31478 D76 -1.37167 0.00033 0.00000 0.06573 0.06580 -1.30587 D77 0.76461 0.00021 0.00000 0.06241 0.06246 0.82707 D78 2.78994 0.00030 0.00000 0.06637 0.06647 2.85641 D79 2.88123 0.00035 0.00000 0.06573 0.06576 2.94698 D80 -1.26568 0.00022 0.00000 0.06241 0.06242 -1.20327 D81 0.75965 0.00031 0.00000 0.06637 0.06643 0.82608 D82 -1.00835 0.00034 0.00000 -0.00336 -0.00309 -1.01144 D83 1.10358 0.00009 0.00000 0.00065 0.00076 1.10434 D84 3.13761 0.00022 0.00000 -0.00020 -0.00003 3.13758 D85 3.13803 0.00031 0.00000 0.00106 0.00124 3.13926 D86 -1.03323 0.00005 0.00000 0.00507 0.00509 -1.02814 D87 1.00080 0.00019 0.00000 0.00422 0.00430 1.00510 D88 1.10913 0.00022 0.00000 -0.00277 -0.00265 1.10649 D89 -3.06212 -0.00003 0.00000 0.00124 0.00121 -3.06092 D90 -1.02809 0.00010 0.00000 0.00039 0.00042 -1.02768 Item Value Threshold Converged? Maximum Force 0.007294 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 0.217299 0.001800 NO RMS Displacement 0.045584 0.001200 NO Predicted change in Energy=-4.553239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.684456 -1.342079 -0.405529 2 6 0 2.833967 -0.326883 -0.719290 3 6 0 2.471199 1.158256 -0.482131 4 6 0 1.763810 1.452944 0.881066 5 6 0 0.722060 0.402275 0.954872 6 6 0 1.236568 -0.938705 0.961201 7 1 0 3.387148 1.770610 -0.548019 8 1 0 3.710373 -0.587555 -0.097246 9 1 0 3.143352 -0.459067 -1.770878 10 1 0 0.888342 -1.257087 -1.167471 11 1 0 2.061162 -2.376617 -0.448569 12 1 0 2.487540 1.374368 1.713828 13 1 0 1.364100 2.479515 0.898638 14 1 0 1.781158 -1.333759 1.804968 15 1 0 1.802452 1.495963 -1.296619 16 6 0 -2.156929 -1.554496 -0.052696 17 6 0 -1.082179 -0.969190 0.809824 18 6 0 -0.611237 0.328173 0.557772 19 6 0 -1.426578 1.366488 -0.143133 20 6 0 -2.393322 0.726933 -1.153901 21 6 0 -3.134006 -0.475421 -0.551387 22 1 0 -0.836923 -1.528891 1.705941 23 1 0 -1.680825 -2.062291 -0.918913 24 1 0 -2.716408 -2.342447 0.487323 25 1 0 -1.991467 1.951543 0.611624 26 1 0 -0.770436 2.092026 -0.662812 27 1 0 -3.122489 1.480548 -1.503675 28 1 0 -1.826662 0.403892 -2.048451 29 1 0 -3.766110 -0.137017 0.292570 30 1 0 -3.822111 -0.908726 -1.299916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565390 0.000000 3 C 2.622310 1.547088 0.000000 4 C 3.077950 2.621862 1.563824 0.000000 5 C 2.412399 2.791888 2.386624 1.481417 0.000000 6 C 1.493743 2.397928 2.829270 2.450386 1.436310 7 H 3.550817 2.175964 1.103758 2.185960 3.351674 8 H 2.183732 1.105883 2.175212 2.984935 3.319146 9 H 2.184552 1.104097 2.174486 3.548482 3.746235 10 H 1.105249 2.202635 2.967997 3.508164 2.699162 11 H 1.101829 2.207244 3.558733 4.064712 3.388964 12 H 3.537754 2.989035 2.206628 1.106098 2.153578 13 H 4.050687 3.557256 2.208601 1.101783 2.174926 14 H 2.212627 2.914461 3.452117 2.935917 2.204124 15 H 2.976986 2.172579 1.106642 2.178452 2.726282 16 C 3.863399 5.182704 5.381729 5.028797 3.623910 17 C 3.044733 4.252875 4.338394 3.737841 2.270954 18 C 2.997982 3.732213 3.357357 2.647730 1.393148 19 C 4.133245 4.620790 3.918028 3.351870 2.598455 20 C 4.633480 5.350137 4.929592 4.685075 3.775968 21 C 4.897953 5.972182 5.838837 5.455191 4.231834 22 H 3.294018 4.560921 4.790833 4.041728 2.593055 23 H 3.479567 4.840954 5.272761 5.240450 3.919058 24 H 4.600600 6.027028 6.332931 5.884927 4.424382 25 H 5.039341 5.499761 4.662723 3.797802 3.143450 26 H 4.229156 4.341201 3.378279 3.035521 2.774834 27 H 5.681538 6.273869 5.695329 5.437248 4.689103 28 H 4.251536 4.901241 4.636166 4.751218 3.939028 29 H 5.625672 6.679889 6.417313 5.783970 4.568714 30 H 5.595533 6.706641 6.674348 6.444895 5.239492 6 7 8 9 10 6 C 0.000000 7 H 3.774007 0.000000 8 H 2.713545 2.422522 0.000000 9 H 3.366027 2.554658 1.771742 0.000000 10 H 2.180338 3.974255 3.091523 2.466983 0.000000 11 H 2.176005 4.355183 2.458468 2.568391 1.773605 12 H 2.735267 2.466223 2.936741 3.991835 4.217093 13 H 3.421171 2.586134 3.987945 4.350554 4.296202 14 H 1.079161 4.213414 2.810179 3.925217 3.104576 15 H 3.368321 1.774004 3.069153 2.417659 2.903715 16 C 3.594858 6.483708 5.946612 5.678476 3.256509 17 C 2.323883 5.415268 4.892543 4.977485 2.806338 18 C 2.276427 4.392093 4.465861 4.487683 2.781771 19 C 3.691316 4.847598 5.496240 5.183287 3.645719 20 C 4.519304 5.905098 6.332416 5.695789 3.834819 21 C 4.648061 6.897109 6.860346 6.394736 4.143651 22 H 2.280859 5.814621 4.981515 5.392159 3.362575 23 H 3.648076 6.364986 5.649337 5.154499 2.703841 24 H 4.221500 7.432534 6.687666 6.556171 4.112246 25 H 4.346947 5.505180 6.281759 6.152538 4.664095 26 H 3.981308 4.171569 5.251444 4.801418 3.771310 27 H 5.561455 6.585802 7.276201 6.564622 4.867694 28 H 4.499328 5.594911 5.953900 5.052008 3.302457 29 H 5.110436 7.450821 7.500182 7.218185 5.005017 30 H 5.541099 7.727716 7.634649 6.995832 4.725173 11 12 13 14 15 11 H 0.000000 12 H 4.350591 0.000000 13 H 5.087522 1.774262 0.000000 14 H 2.498876 2.800220 3.941627 0.000000 15 H 3.972781 3.089809 2.445134 4.198525 0.000000 16 C 4.315657 5.768011 5.438375 4.359836 5.150665 17 C 3.666742 4.364903 4.229152 3.053182 4.339951 18 C 3.933233 3.468921 2.940479 3.168764 3.260122 19 C 5.125276 4.332284 3.179937 4.623418 3.431316 20 C 5.474663 5.697882 4.626303 5.516125 4.268056 21 C 5.533073 6.336774 5.573794 5.517970 5.367527 22 H 3.709373 4.413731 4.643657 2.627210 5.013123 23 H 3.784507 6.009761 5.762210 4.464932 4.993702 24 H 4.868494 6.511535 6.330168 4.793927 6.191602 25 H 6.023353 4.648601 3.408953 5.142954 4.271155 26 H 5.294583 4.096079 2.672923 4.933211 2.716018 27 H 6.546847 6.468078 5.186379 6.550817 4.929316 28 H 5.040439 5.805938 4.813991 5.557394 3.863722 29 H 6.286668 6.588808 5.790735 5.872965 6.016729 30 H 6.123103 7.355737 6.573476 6.420091 6.117046 16 17 18 19 20 16 C 0.000000 17 C 1.497202 0.000000 18 C 2.511230 1.403020 0.000000 19 C 3.012265 2.546002 1.494706 0.000000 20 C 2.544298 2.907257 2.502930 1.537945 0.000000 21 C 1.538758 2.511314 2.870603 2.544525 1.535347 22 H 2.199063 1.084639 2.194974 3.485683 3.961037 23 H 1.111244 2.131146 3.006483 3.524628 2.888363 24 H 1.107024 2.158829 3.401310 3.977100 3.495581 25 H 3.572255 3.065415 2.131494 1.109526 2.185917 26 H 3.948636 3.411287 2.150894 1.107697 2.176788 27 H 3.499877 3.939081 3.447306 2.177200 1.105425 28 H 2.815563 3.257199 2.876698 2.171841 1.107104 29 H 2.172077 2.857192 3.199993 2.814920 2.173300 30 H 2.178395 3.458596 3.910324 3.500474 2.176726 21 22 23 24 25 21 C 0.000000 22 H 3.388498 0.000000 23 H 2.182881 2.808300 0.000000 24 H 2.176946 2.383142 1.768734 0.000000 25 H 2.923721 3.826737 4.306960 4.356528 0.000000 26 H 3.491513 4.327406 4.260604 4.977365 1.770548 27 H 2.175500 4.958041 3.869374 4.329465 2.444491 28 H 2.173370 4.337129 2.716465 3.842417 3.081945 29 H 1.107400 3.537664 3.085901 2.450249 2.759209 30 H 1.105231 4.281486 2.461905 2.544083 3.896970 26 27 28 29 30 26 H 0.000000 27 H 2.571597 0.000000 28 H 2.425986 1.770632 0.000000 29 H 3.854277 2.501452 3.087785 0.000000 30 H 4.327023 2.497923 2.503015 1.770503 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 1.510203 -1.436735 -0.666074 2 6 0 2.729316 -0.507334 -0.982968 3 6 0 2.538165 0.974169 -0.580360 4 6 0 1.970637 1.196416 0.859801 5 6 0 0.836465 0.245708 0.926137 6 6 0 1.211363 -1.131449 0.765276 7 1 0 3.503731 1.501656 -0.668228 8 1 0 3.619782 -0.909536 -0.465010 9 1 0 2.942367 -0.562423 -2.064913 10 1 0 0.670872 -1.202133 -1.345825 11 1 0 1.775702 -2.492514 -0.835980 12 1 0 2.744238 0.967884 1.616616 13 1 0 1.679565 2.248994 1.005688 14 1 0 1.776035 -1.657827 1.519371 15 1 0 1.846768 1.452435 -1.300005 16 6 0 -2.294630 -1.322962 -0.005659 17 6 0 -1.103281 -0.929646 0.811411 18 6 0 -0.523923 0.336603 0.639876 19 6 0 -1.281023 1.511296 0.109743 20 6 0 -2.382078 1.068910 -0.868648 21 6 0 -3.192560 -0.112913 -0.317554 22 1 0 -0.848205 -1.596340 1.628047 23 1 0 -1.940106 -1.784208 -0.952458 24 1 0 -2.888147 -2.104995 0.505874 25 1 0 -1.724307 2.068489 0.960672 26 1 0 -0.596396 2.220432 -0.395634 27 1 0 -3.055704 1.918522 -1.083938 28 1 0 -1.921170 0.785037 -1.834391 29 1 0 -3.720694 0.197342 0.605024 30 1 0 -3.976267 -0.403185 -1.040798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7483162 0.6575775 0.5844015 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 415.8690997099 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001164 -0.000563 0.002415 Ang= -0.31 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) = 0.879898080576E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 1.0020 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 0.000041810 -0.000057168 -0.000066950 2 6 -0.000035843 -0.000078396 0.000033896 3 6 0.000036130 0.000026031 -0.000046567 4 6 -0.000313218 0.000183454 0.000311011 5 6 0.001708125 -0.001281114 -0.000764871 6 6 -0.000469425 0.000263933 0.000336139 7 1 0.000033825 -0.000037854 0.000027526 8 1 -0.000001651 0.000014968 0.000016054 9 1 0.000003081 -0.000002509 0.000002429 10 1 0.000054608 0.000086035 -0.000001369 11 1 -0.000079394 -0.000028775 -0.000023762 12 1 -0.000017456 0.000125622 0.000013574 13 1 -0.000326761 -0.000067395 -0.000132387 14 1 0.000290440 0.000168725 -0.000043363 15 1 0.000034430 0.000060074 -0.000016480 16 6 -0.000035186 -0.000018148 0.000108796 17 6 0.000200520 0.000275896 0.000056495 18 6 -0.002202767 0.000210716 0.000313481 19 6 0.000869367 0.000249254 -0.000478782 20 6 -0.000053965 -0.000076436 -0.000052326 21 6 -0.000092258 0.000133464 0.000207448 22 1 0.000175551 -0.000061298 -0.000049301 23 1 0.000095347 0.000041033 0.000015325 24 1 0.000002824 -0.000081736 -0.000089487 25 1 -0.000122270 -0.000211072 0.000118548 26 1 0.000044844 0.000224750 0.000277850 27 1 0.000080291 0.000045060 -0.000118463 28 1 0.000030779 -0.000126844 0.000034533 29 1 0.000059213 0.000029980 -0.000006017 30 1 -0.000010994 -0.000010253 0.000017020 ------------------------------------------------------------------- Cartesian Forces: Max 0.002202767 RMS 0.000374937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001084165 RMS 0.000178173 Search for a saddle point. Step number 27 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06680 0.00085 0.00224 0.00478 0.00836 Eigenvalues --- 0.01178 0.01242 0.01374 0.01837 0.02131 Eigenvalues --- 0.02590 0.02878 0.03093 0.03099 0.03128 Eigenvalues --- 0.03140 0.03322 0.03418 0.03434 0.03462 Eigenvalues --- 0.03596 0.03896 0.04492 0.04505 0.04653 Eigenvalues --- 0.04755 0.05545 0.06001 0.06130 0.06565 Eigenvalues --- 0.06623 0.06744 0.06784 0.06902 0.07166 Eigenvalues --- 0.07183 0.07246 0.07283 0.07734 0.08245 Eigenvalues --- 0.09105 0.09229 0.09526 0.09541 0.09919 Eigenvalues --- 0.11504 0.12907 0.13254 0.13892 0.14405 Eigenvalues --- 0.16225 0.16451 0.23077 0.24409 0.24472 Eigenvalues --- 0.24668 0.25121 0.25359 0.25390 0.25400 Eigenvalues --- 0.25431 0.25448 0.25467 0.25563 0.25632 Eigenvalues --- 0.26305 0.26529 0.26961 0.27099 0.27529 Eigenvalues --- 0.27628 0.30717 0.31270 0.34434 0.34473 Eigenvalues --- 0.35621 0.35800 0.38220 0.39085 0.43179 Eigenvalues --- 0.43733 0.48402 0.54780 0.61205 Eigenvectors required to have negative eigenvalues: D65 A27 A40 D42 A25 1 -0.29792 0.27657 0.27471 -0.18326 -0.18158 A41 D40 D36 D66 D67 1 -0.17333 -0.17330 0.15600 -0.15474 0.15447 RFO step: Lambda0=1.360312599D-06 Lambda=-1.94457029D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04246644 RMS(Int)= 0.00099240 Iteration 2 RMS(Cart)= 0.00133087 RMS(Int)= 0.00015632 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00015631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95816 0.00004 0.00000 -0.00001 -0.00001 2.95815 R2 2.82276 0.00007 0.00000 0.00052 0.00053 2.82330 R3 2.08862 -0.00003 0.00000 -0.00021 -0.00021 2.08841 R4 2.08216 0.00000 0.00000 -0.00009 -0.00009 2.08206 R5 2.92357 0.00008 0.00000 0.00186 0.00184 2.92541 R6 2.08982 0.00000 0.00000 -0.00029 -0.00029 2.08953 R7 2.08644 0.00000 0.00000 0.00049 0.00049 2.08693 R8 2.95520 0.00003 0.00000 0.00092 0.00091 2.95611 R9 2.08580 0.00001 0.00000 0.00034 0.00034 2.08614 R10 2.09125 0.00001 0.00000 -0.00028 -0.00028 2.09097 R11 2.79947 -0.00031 0.00000 -0.00226 -0.00226 2.79721 R12 2.09022 -0.00001 0.00000 -0.00060 -0.00060 2.08962 R13 2.08207 0.00005 0.00000 0.00080 0.00080 2.08287 R14 2.71423 -0.00048 0.00000 -0.00480 -0.00479 2.70945 R15 2.63267 0.00078 0.00000 0.00563 0.00563 2.63830 R16 2.03932 0.00005 0.00000 0.00053 0.00053 2.03984 R17 2.82930 -0.00012 0.00000 0.00040 0.00046 2.82976 R18 2.90783 0.00015 0.00000 0.00258 0.00264 2.91047 R19 2.09995 0.00001 0.00000 0.00064 0.00064 2.10058 R20 2.09197 0.00001 0.00000 0.00067 0.00067 2.09264 R21 2.65132 -0.00048 0.00000 -0.00009 -0.00004 2.65128 R22 2.04967 0.00003 0.00000 0.00055 0.00055 2.05022 R23 2.82459 -0.00041 0.00000 -0.00410 -0.00414 2.82044 R24 2.90630 0.00002 0.00000 0.00134 0.00129 2.90759 R25 2.09670 0.00003 0.00000 0.00091 0.00091 2.09761 R26 2.09324 0.00004 0.00000 -0.00261 -0.00261 2.09063 R27 2.90138 0.00016 0.00000 0.00109 0.00102 2.90240 R28 2.08895 0.00002 0.00000 -0.00140 -0.00140 2.08755 R29 2.09212 0.00002 0.00000 0.00067 0.00067 2.09280 R30 2.09268 -0.00003 0.00000 -0.00070 -0.00070 2.09199 R31 2.08858 0.00000 0.00000 0.00005 0.00005 2.08863 A1 1.80128 0.00003 0.00000 -0.00021 -0.00026 1.80101 A2 1.91866 -0.00009 0.00000 -0.00082 -0.00080 1.91786 A3 1.92840 0.00007 0.00000 0.00132 0.00133 1.92973 A4 1.97580 0.00003 0.00000 0.00001 0.00002 1.97582 A5 1.97339 -0.00003 0.00000 -0.00036 -0.00035 1.97304 A6 1.86663 0.00000 0.00000 0.00008 0.00008 1.86671 A7 2.00385 -0.00007 0.00000 0.00407 0.00402 2.00787 A8 1.89267 0.00005 0.00000 0.00075 0.00075 1.89342 A9 1.89550 0.00000 0.00000 -0.00204 -0.00201 1.89350 A10 1.90274 0.00003 0.00000 -0.00012 -0.00011 1.90262 A11 1.90354 0.00000 0.00000 -0.00283 -0.00282 1.90072 A12 1.86027 -0.00001 0.00000 -0.00008 -0.00009 1.86018 A13 2.00489 -0.00010 0.00000 0.00363 0.00357 2.00846 A14 1.90587 0.00008 0.00000 -0.00187 -0.00186 1.90401 A15 1.89845 -0.00002 0.00000 -0.00047 -0.00046 1.89799 A16 1.89955 0.00000 0.00000 -0.00201 -0.00197 1.89758 A17 1.88674 0.00007 0.00000 0.00058 0.00058 1.88732 A18 1.86319 -0.00002 0.00000 -0.00005 -0.00006 1.86313 A19 1.80069 0.00002 0.00000 0.00002 -0.00005 1.80064 A20 1.92510 -0.00006 0.00000 0.00017 0.00020 1.92529 A21 1.93220 0.00011 0.00000 0.00071 0.00072 1.93292 A22 1.95220 0.00003 0.00000 0.00303 0.00305 1.95525 A23 1.98768 -0.00016 0.00000 -0.00520 -0.00518 1.98249 A24 1.86665 0.00005 0.00000 0.00130 0.00129 1.86794 A25 1.99378 0.00026 0.00000 0.00898 0.00895 2.00273 A26 2.34134 -0.00108 0.00000 -0.00650 -0.00664 2.33470 A27 1.86965 0.00083 0.00000 0.00617 0.00611 1.87576 A28 1.93424 -0.00002 0.00000 -0.00746 -0.00747 1.92677 A29 2.05468 -0.00003 0.00000 -0.00022 -0.00026 2.05442 A30 2.12468 -0.00004 0.00000 0.00182 0.00180 2.12648 A31 1.94805 -0.00004 0.00000 0.01064 0.01015 1.95819 A32 1.89669 -0.00002 0.00000 -0.00652 -0.00645 1.89023 A33 1.93909 0.00002 0.00000 -0.00101 -0.00078 1.93831 A34 1.91758 -0.00004 0.00000 0.00076 0.00088 1.91846 A35 1.91381 0.00010 0.00000 -0.00433 -0.00417 1.90964 A36 1.84578 -0.00002 0.00000 -0.00016 -0.00024 1.84554 A37 2.09318 -0.00023 0.00000 -0.00203 -0.00266 2.09052 A38 2.02255 0.00017 0.00000 0.00165 0.00190 2.02445 A39 2.15279 0.00006 0.00000 0.00300 0.00325 2.15604 A40 1.89570 0.00014 0.00000 -0.00806 -0.00773 1.88797 A41 2.23796 -0.00079 0.00000 -0.00094 -0.00061 2.23735 A42 2.14539 0.00064 0.00000 0.00774 0.00699 2.15238 A43 1.94142 -0.00029 0.00000 -0.02193 -0.02266 1.91876 A44 1.90184 0.00000 0.00000 0.00144 0.00139 1.90323 A45 1.93038 0.00005 0.00000 0.00876 0.00917 1.93954 A46 1.92444 0.00003 0.00000 -0.00241 -0.00234 1.92210 A47 1.91388 0.00029 0.00000 0.01305 0.01332 1.92720 A48 1.84974 -0.00006 0.00000 0.00228 0.00216 1.85190 A49 1.95088 -0.00005 0.00000 -0.01073 -0.01148 1.93939 A50 1.91675 -0.00004 0.00000 0.00503 0.00528 1.92202 A51 1.90778 0.00007 0.00000 0.00076 0.00095 1.90873 A52 1.91754 0.00010 0.00000 0.00604 0.00640 1.92394 A53 1.91294 -0.00006 0.00000 -0.00108 -0.00099 1.91194 A54 1.85551 -0.00001 0.00000 0.00053 0.00041 1.85592 A55 1.94983 -0.00005 0.00000 0.00536 0.00466 1.95449 A56 1.90684 0.00007 0.00000 -0.00091 -0.00070 1.90613 A57 1.91760 -0.00003 0.00000 -0.00284 -0.00263 1.91496 A58 1.91254 0.00005 0.00000 -0.00107 -0.00094 1.91160 A59 1.91941 -0.00003 0.00000 -0.00152 -0.00123 1.91818 A60 1.85519 0.00000 0.00000 0.00075 0.00064 1.85583 D1 -0.87615 -0.00004 0.00000 0.00238 0.00238 -0.87376 D2 1.25635 -0.00001 0.00000 0.00558 0.00557 1.26192 D3 -3.01183 0.00000 0.00000 0.00481 0.00480 -3.00703 D4 1.23636 -0.00004 0.00000 0.00187 0.00187 1.23823 D5 -2.91433 -0.00001 0.00000 0.00506 0.00506 -2.90928 D6 -0.89933 0.00000 0.00000 0.00429 0.00429 -0.89504 D7 -2.99064 -0.00005 0.00000 0.00227 0.00228 -2.98836 D8 -0.85815 -0.00002 0.00000 0.00547 0.00547 -0.85268 D9 1.15686 -0.00001 0.00000 0.00469 0.00470 1.16156 D10 1.08543 -0.00011 0.00000 0.00324 0.00326 1.08869 D11 -1.47465 0.00003 0.00000 0.01162 0.01163 -1.46303 D12 -0.98781 -0.00003 0.00000 0.00435 0.00437 -0.98344 D13 2.73529 0.00011 0.00000 0.01273 0.01274 2.74803 D14 -3.11406 -0.00003 0.00000 0.00451 0.00452 -3.10955 D15 0.60904 0.00011 0.00000 0.01289 0.01288 0.62193 D16 0.82104 0.00005 0.00000 -0.01739 -0.01741 0.80363 D17 2.96021 0.00004 0.00000 -0.01889 -0.01891 2.94129 D18 -1.29578 0.00005 0.00000 -0.02024 -0.02025 -1.31604 D19 -1.30599 0.00002 0.00000 -0.02109 -0.02110 -1.32709 D20 0.83317 0.00000 0.00000 -0.02260 -0.02260 0.81057 D21 2.86037 0.00001 0.00000 -0.02395 -0.02394 2.83642 D22 2.95239 0.00001 0.00000 -0.01937 -0.01938 2.93300 D23 -1.19164 -0.00001 0.00000 -0.02087 -0.02088 -1.21252 D24 0.83556 0.00000 0.00000 -0.02222 -0.02222 0.81334 D25 -0.81770 0.00005 0.00000 0.02205 0.02205 -0.79565 D26 1.26998 0.00008 0.00000 0.02568 0.02568 1.29565 D27 -2.95068 0.00017 0.00000 0.02784 0.02785 -2.92282 D28 -2.96026 0.00002 0.00000 0.02349 0.02349 -2.93676 D29 -0.87258 0.00005 0.00000 0.02713 0.02712 -0.84546 D30 1.18995 0.00014 0.00000 0.02929 0.02930 1.21925 D31 1.30550 0.00001 0.00000 0.02430 0.02429 1.32979 D32 -2.89001 0.00003 0.00000 0.02793 0.02792 -2.86208 D33 -0.82747 0.00013 0.00000 0.03009 0.03010 -0.79738 D34 1.06823 0.00003 0.00000 -0.00507 -0.00508 1.06315 D35 -1.59327 -0.00030 0.00000 -0.03277 -0.03274 -1.62600 D36 -1.00066 0.00006 0.00000 -0.00675 -0.00676 -1.00742 D37 2.62103 -0.00027 0.00000 -0.03445 -0.03442 2.58661 D38 -3.11965 0.00009 0.00000 -0.00693 -0.00695 -3.12660 D39 0.50204 -0.00024 0.00000 -0.03463 -0.03461 0.46743 D40 -1.32083 0.00009 0.00000 -0.00666 -0.00671 -1.32754 D41 1.21218 -0.00005 0.00000 -0.01640 -0.01648 1.19571 D42 1.46664 -0.00016 0.00000 0.00997 0.01009 1.47673 D43 -2.28353 -0.00030 0.00000 0.00023 0.00033 -2.28321 D44 3.07467 0.00009 0.00000 0.01702 0.01699 3.09166 D45 0.02957 0.00014 0.00000 0.03128 0.03125 0.06082 D46 0.38945 -0.00015 0.00000 -0.01015 -0.01011 0.37934 D47 -2.65565 -0.00010 0.00000 0.00412 0.00415 -2.65150 D48 -0.57224 0.00014 0.00000 0.05981 0.05991 -0.51234 D49 2.39230 0.00015 0.00000 0.07577 0.07582 2.46812 D50 1.54517 0.00005 0.00000 0.06317 0.06312 1.60829 D51 -1.77348 0.00006 0.00000 0.07913 0.07904 -1.69444 D52 -2.71427 0.00002 0.00000 0.05854 0.05859 -2.65568 D53 0.25027 0.00003 0.00000 0.07450 0.07451 0.32478 D54 0.86126 0.00007 0.00000 -0.04559 -0.04578 0.81548 D55 -1.25782 0.00000 0.00000 -0.04712 -0.04716 -1.30498 D56 2.99647 -0.00003 0.00000 -0.04588 -0.04603 2.95043 D57 -1.24397 0.00014 0.00000 -0.04486 -0.04491 -1.28888 D58 2.92013 0.00007 0.00000 -0.04639 -0.04629 2.87384 D59 0.89123 0.00005 0.00000 -0.04515 -0.04516 0.84607 D60 3.01767 0.00013 0.00000 -0.04261 -0.04274 2.97494 D61 0.89859 0.00006 0.00000 -0.04414 -0.04412 0.85447 D62 -1.13031 0.00004 0.00000 -0.04290 -0.04299 -1.17330 D63 -2.62158 0.00005 0.00000 0.01293 0.01290 -2.60868 D64 0.42972 -0.00009 0.00000 -0.00094 -0.00096 0.42876 D65 0.71086 0.00003 0.00000 -0.00408 -0.00407 0.70679 D66 -2.52102 -0.00011 0.00000 -0.01794 -0.01793 -2.53895 D67 2.50068 -0.00004 0.00000 -0.08005 -0.08003 2.42065 D68 -1.65731 -0.00020 0.00000 -0.09624 -0.09634 -1.75365 D69 0.36936 -0.00024 0.00000 -0.08768 -0.08764 0.28172 D70 -0.53193 0.00005 0.00000 -0.06307 -0.06301 -0.59493 D71 1.59327 -0.00010 0.00000 -0.07927 -0.07932 1.51395 D72 -2.66325 -0.00015 0.00000 -0.07071 -0.07062 -2.73387 D73 0.80613 -0.00009 0.00000 0.06479 0.06457 0.87070 D74 2.93906 -0.00003 0.00000 0.06873 0.06857 3.00764 D75 -1.31478 -0.00003 0.00000 0.07267 0.07264 -1.24214 D76 -1.30587 0.00008 0.00000 0.07917 0.07908 -1.22679 D77 0.82707 0.00015 0.00000 0.08311 0.08308 0.91015 D78 2.85641 0.00015 0.00000 0.08705 0.08715 2.94356 D79 2.94698 -0.00003 0.00000 0.07013 0.06992 3.01691 D80 -1.20327 0.00004 0.00000 0.07406 0.07393 -1.12934 D81 0.82608 0.00004 0.00000 0.07800 0.07799 0.90406 D82 -1.01144 -0.00011 0.00000 -0.01746 -0.01739 -1.02883 D83 1.10434 -0.00003 0.00000 -0.01581 -0.01585 1.08849 D84 3.13758 -0.00001 0.00000 -0.01641 -0.01634 3.12124 D85 3.13926 -0.00009 0.00000 -0.02081 -0.02074 3.11853 D86 -1.02814 -0.00001 0.00000 -0.01917 -0.01920 -1.04734 D87 1.00510 0.00000 0.00000 -0.01977 -0.01969 0.98541 D88 1.10649 -0.00010 0.00000 -0.02432 -0.02436 1.08213 D89 -3.06092 -0.00002 0.00000 -0.02267 -0.02282 -3.08374 D90 -1.02768 0.00000 0.00000 -0.02328 -0.02331 -1.05099 Item Value Threshold Converged? Maximum Force 0.001084 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.209931 0.001800 NO RMS Displacement 0.042641 0.001200 NO Predicted change in Energy=-1.120599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.663481 -1.337797 -0.423217 2 6 0 2.813223 -0.324670 -0.742732 3 6 0 2.466145 1.162213 -0.487368 4 6 0 1.758124 1.452903 0.876912 5 6 0 0.724226 0.396283 0.952163 6 6 0 1.234342 -0.943679 0.952509 7 1 0 3.390469 1.763306 -0.542067 8 1 0 3.698323 -0.596877 -0.138464 9 1 0 3.104209 -0.447501 -1.800957 10 1 0 0.858687 -1.242242 -1.174557 11 1 0 2.033965 -2.373905 -0.479247 12 1 0 2.483693 1.383146 1.708435 13 1 0 1.346118 2.475085 0.893011 14 1 0 1.794901 -1.339359 1.785814 15 1 0 1.805792 1.518016 -1.300795 16 6 0 -2.166441 -1.551328 -0.015831 17 6 0 -1.083682 -0.966693 0.837504 18 6 0 -0.620498 0.332802 0.582213 19 6 0 -1.438200 1.374136 -0.106689 20 6 0 -2.338801 0.717273 -1.167269 21 6 0 -3.110959 -0.472296 -0.577658 22 1 0 -0.815707 -1.535573 1.721604 23 1 0 -1.689879 -2.109442 -0.850703 24 1 0 -2.756637 -2.299911 0.547708 25 1 0 -2.058496 1.904154 0.645929 26 1 0 -0.793964 2.144480 -0.570866 27 1 0 -3.042010 1.461290 -1.582311 28 1 0 -1.715572 0.371073 -2.014734 29 1 0 -3.778713 -0.116133 0.230284 30 1 0 -3.766140 -0.915453 -1.349632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565383 0.000000 3 C 2.626487 1.548062 0.000000 4 C 3.080146 2.626071 1.564307 0.000000 5 C 2.404350 2.785023 2.386039 1.480221 0.000000 6 C 1.494025 2.397890 2.832908 2.454316 1.433777 7 H 3.551543 2.175574 1.103938 2.185040 3.348183 8 H 2.184177 1.105730 2.175867 2.999494 3.319803 9 H 2.183230 1.104355 2.173435 3.548868 3.735768 10 H 1.105140 2.201959 2.972802 3.504471 2.688081 11 H 1.101779 2.208174 3.562440 4.069363 3.382054 12 H 3.552495 3.005569 2.206960 1.105779 2.154431 13 H 4.046140 3.559028 2.209874 1.102209 2.170638 14 H 2.212937 2.908628 3.446127 2.936696 2.203128 15 H 2.990997 2.172980 1.106492 2.179202 2.739323 16 C 3.857442 5.179781 5.389481 5.022410 3.617479 17 C 3.045330 4.253846 4.346124 3.732540 2.267020 18 C 3.003057 3.738742 3.370355 2.645622 1.396128 19 C 4.132214 4.622239 3.928580 3.345171 2.598740 20 C 4.560174 5.273446 4.873166 4.637308 3.738604 21 C 4.854710 5.928320 5.812389 5.434163 4.219410 22 H 3.284166 4.550646 4.788337 4.033498 2.587567 23 H 3.467449 4.845101 5.301724 5.250113 3.918786 24 H 4.626640 6.048979 6.350995 5.880056 4.421476 25 H 5.050388 5.534409 4.723051 3.850139 3.179779 26 H 4.264633 4.374705 3.405897 3.014547 2.771410 27 H 5.596430 6.178860 5.623889 5.393434 4.662867 28 H 4.107451 4.755211 4.521671 4.647423 3.841318 29 H 5.615781 6.666623 6.414627 5.791076 4.589132 30 H 5.524256 6.633655 6.625827 6.409688 5.213664 6 7 8 9 10 6 C 0.000000 7 H 3.769669 0.000000 8 H 2.716928 2.414153 0.000000 9 H 3.365140 2.560160 1.771769 0.000000 10 H 2.180519 3.980362 3.090876 2.462998 0.000000 11 H 2.175975 4.354373 2.458465 2.569703 1.773527 12 H 2.747074 2.455916 2.967635 4.006513 4.224328 13 H 3.421109 2.597200 4.004218 4.346247 4.281466 14 H 1.079439 4.194210 2.806625 3.921049 3.106401 15 H 3.385834 1.773989 3.066832 2.408174 2.920953 16 C 3.587791 6.491762 5.943187 5.673170 3.254163 17 C 2.320989 5.419791 4.894573 4.976893 2.810180 18 C 2.281875 4.404339 4.476147 4.490191 2.784779 19 C 3.692784 4.863852 5.501798 5.179034 3.641630 20 C 4.474324 5.857439 6.263569 5.602198 3.750158 21 C 4.630902 6.875154 6.824568 6.334460 4.087443 22 H 2.268160 5.805061 4.971667 5.381272 3.358182 23 H 3.627898 6.395574 5.641619 5.162200 2.711477 24 H 4.234518 7.448775 6.711011 6.580058 4.141911 25 H 4.364278 5.578744 6.325456 6.178273 4.660893 26 H 3.996426 4.201857 5.280403 4.840170 3.816489 27 H 5.522352 6.523044 7.193945 6.439511 4.763485 28 H 4.385783 5.493516 5.810988 4.893470 3.152061 29 H 5.131974 7.451576 7.501544 7.184035 4.974653 30 H 5.505040 7.684072 7.568793 6.901042 4.639663 11 12 13 14 15 11 H 0.000000 12 H 4.370771 0.000000 13 H 5.086151 1.775197 0.000000 14 H 2.501587 2.809352 3.943158 0.000000 15 H 3.984225 3.087589 2.437226 4.206170 0.000000 16 C 4.305206 5.762636 5.419970 4.356958 5.181760 17 C 3.665215 4.359636 4.213413 3.053590 4.369801 18 C 3.936894 3.465198 2.924646 3.174733 3.292011 19 C 5.122748 4.321574 3.156568 4.625751 3.459780 20 C 5.399059 5.654158 4.573105 5.480687 4.223348 21 C 5.485986 6.322105 5.542153 5.514096 5.353383 22 H 3.696915 4.405126 4.630922 2.618759 5.033047 23 H 3.751658 6.013823 5.768510 4.437110 5.057742 24 H 4.899998 6.509474 6.304952 4.813737 6.229710 25 H 6.026279 4.693809 3.460984 5.164144 4.344141 26 H 5.331171 4.064219 2.613846 4.938958 2.772001 27 H 6.456856 6.431835 5.139131 6.525612 4.856301 28 H 4.894042 5.702640 4.717606 5.449143 3.771630 29 H 6.276001 6.606852 5.780788 5.914484 6.016755 30 H 6.043664 7.327738 6.531492 6.398117 6.080344 16 17 18 19 20 16 C 0.000000 17 C 1.497447 0.000000 18 C 2.509491 1.402997 0.000000 19 C 3.016112 2.548856 1.492515 0.000000 20 C 2.549916 2.903477 2.482151 1.538629 0.000000 21 C 1.540153 2.521302 2.862845 2.535595 1.535886 22 H 2.200775 1.084928 2.197077 3.492358 3.967458 23 H 1.111581 2.126827 3.026778 3.571024 2.917470 24 H 1.107377 2.158757 3.390495 3.957920 3.495588 25 H 3.519933 3.037881 2.130972 1.110008 2.185164 26 H 3.981301 3.427366 2.154498 1.106314 2.186124 27 H 3.506615 3.947867 3.438367 2.181114 1.104682 28 H 2.809719 3.213123 2.818650 2.173409 1.107460 29 H 2.172505 2.890564 3.209317 2.795076 2.172802 30 H 2.177705 3.461470 3.896824 3.493770 2.176315 21 22 23 24 25 21 C 0.000000 22 H 3.418383 0.000000 23 H 2.185009 2.776736 0.000000 24 H 2.175354 2.393627 1.769125 0.000000 25 H 2.872692 3.812259 4.299388 4.262770 0.000000 26 H 3.495144 4.335745 4.356240 4.985569 1.771267 27 H 2.180100 4.985325 3.887626 4.331864 2.475577 28 H 2.173376 4.290137 2.740179 3.845007 3.089832 29 H 1.107031 3.608080 3.083024 2.431930 2.685790 30 H 1.105258 4.303730 2.446508 2.556505 3.853374 26 27 28 29 30 26 H 0.000000 27 H 2.558023 0.000000 28 H 2.465581 1.770594 0.000000 29 H 3.828960 2.513264 3.087722 0.000000 30 H 4.336300 2.495478 2.510446 1.770651 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 1.485735 -1.436132 -0.674827 2 6 0 2.709736 -0.513644 -0.993043 3 6 0 2.540041 0.967418 -0.575723 4 6 0 1.966042 1.189401 0.862437 5 6 0 0.834878 0.236705 0.924830 6 6 0 1.200044 -1.140130 0.761444 7 1 0 3.516116 1.477699 -0.650360 8 1 0 3.602320 -0.929589 -0.490130 9 1 0 2.909651 -0.558933 -2.078208 10 1 0 0.643704 -1.188407 -1.346356 11 1 0 1.740301 -2.492834 -0.855090 12 1 0 2.737946 0.967029 1.622347 13 1 0 1.665969 2.240327 1.005176 14 1 0 1.774151 -1.669296 1.506811 15 1 0 1.864183 1.464883 -1.296881 16 6 0 -2.306345 -1.313442 0.021547 17 6 0 -1.109811 -0.924876 0.833747 18 6 0 -0.532095 0.341966 0.661242 19 6 0 -1.283055 1.521344 0.139010 20 6 0 -2.321346 1.063966 -0.900287 21 6 0 -3.170026 -0.096917 -0.360808 22 1 0 -0.840477 -1.601977 1.637527 23 1 0 -1.952112 -1.830043 -0.896743 24 1 0 -2.930060 -2.052839 0.560577 25 1 0 -1.788699 2.032322 0.984790 26 1 0 -0.596334 2.267167 -0.303814 27 1 0 -2.970375 1.910604 -1.187146 28 1 0 -1.800266 0.744122 -1.823673 29 1 0 -3.737052 0.241060 0.527882 30 1 0 -3.921757 -0.395247 -1.114129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7357885 0.6623310 0.5900944 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 416.2099969714 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000246 0.001490 0.002265 Ang= 0.31 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) = 0.880114602135E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0020 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 0.000111976 -0.000354128 0.000062291 2 6 0.000043297 0.000176498 -0.000293575 3 6 0.000052539 -0.000148448 0.000080204 4 6 0.000196076 0.000107653 -0.000135360 5 6 -0.001737416 0.000647866 0.000632248 6 6 0.000514062 -0.000098950 -0.000419348 7 1 -0.000016548 -0.000034230 -0.000065930 8 1 -0.000095670 0.000006820 0.000121057 9 1 0.000120714 -0.000031150 0.000054545 10 1 -0.000061430 0.000044184 -0.000017056 11 1 0.000042076 0.000024497 -0.000075364 12 1 -0.000003195 0.000035499 0.000033219 13 1 0.000119865 0.000016482 -0.000140341 14 1 0.000204687 0.000216293 -0.000167641 15 1 -0.000079092 0.000001644 0.000095784 16 6 -0.000338173 0.000206694 0.000055016 17 6 -0.001131500 0.000801874 -0.001031500 18 6 0.003186731 -0.001057215 0.002044301 19 6 -0.000955487 -0.000654335 -0.000388079 20 6 0.000287342 -0.000003342 -0.000166541 21 6 0.000090556 -0.000298317 -0.000097745 22 1 -0.000386834 0.000128377 0.000021599 23 1 -0.000114784 0.000141567 -0.000105154 24 1 0.000127751 -0.000115392 -0.000074863 25 1 0.000113597 0.000224953 -0.000146466 26 1 0.000015581 -0.000141878 -0.000200597 27 1 -0.000123467 -0.000051446 0.000184489 28 1 -0.000025154 0.000196773 0.000010860 29 1 -0.000046679 0.000028966 0.000066768 30 1 -0.000111420 -0.000017811 0.000063181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186731 RMS 0.000534325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002568488 RMS 0.000318534 Search for a saddle point. Step number 28 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06825 0.00164 0.00185 0.00493 0.00839 Eigenvalues --- 0.01175 0.01227 0.01371 0.01833 0.02131 Eigenvalues --- 0.02588 0.02881 0.03092 0.03099 0.03130 Eigenvalues --- 0.03140 0.03322 0.03418 0.03434 0.03462 Eigenvalues --- 0.03594 0.03898 0.04494 0.04505 0.04649 Eigenvalues --- 0.04755 0.05562 0.06006 0.06132 0.06571 Eigenvalues --- 0.06626 0.06744 0.06786 0.06949 0.07166 Eigenvalues --- 0.07184 0.07246 0.07288 0.07734 0.08255 Eigenvalues --- 0.09077 0.09233 0.09525 0.09542 0.09918 Eigenvalues --- 0.11599 0.12958 0.13276 0.13988 0.14428 Eigenvalues --- 0.16232 0.16451 0.23066 0.24410 0.24472 Eigenvalues --- 0.24671 0.25114 0.25355 0.25390 0.25400 Eigenvalues --- 0.25431 0.25448 0.25467 0.25563 0.25628 Eigenvalues --- 0.26305 0.26517 0.26963 0.27101 0.27527 Eigenvalues --- 0.27609 0.30718 0.31265 0.34418 0.34464 Eigenvalues --- 0.35597 0.35794 0.38178 0.39063 0.43183 Eigenvalues --- 0.43755 0.48433 0.54796 0.61221 Eigenvectors required to have negative eigenvalues: D65 A27 A40 D42 D40 1 -0.29346 0.28062 0.27428 -0.19201 -0.17985 A25 A41 D49 D36 D66 1 -0.17978 -0.17411 0.15720 0.15634 -0.15592 RFO step: Lambda0=3.397202717D-05 Lambda=-1.79763131D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01846595 RMS(Int)= 0.00018921 Iteration 2 RMS(Cart)= 0.00024765 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95815 -0.00003 0.00000 -0.00022 -0.00022 2.95792 R2 2.82330 0.00015 0.00000 -0.00014 -0.00014 2.82316 R3 2.08841 0.00006 0.00000 -0.00014 -0.00014 2.08828 R4 2.08206 -0.00001 0.00000 0.00016 0.00016 2.08222 R5 2.92541 -0.00014 0.00000 -0.00120 -0.00121 2.92421 R6 2.08953 -0.00001 0.00000 0.00021 0.00021 2.08973 R7 2.08693 -0.00002 0.00000 -0.00018 -0.00018 2.08675 R8 2.95611 0.00001 0.00000 -0.00060 -0.00060 2.95551 R9 2.08614 -0.00003 0.00000 0.00004 0.00004 2.08618 R10 2.09097 -0.00002 0.00000 0.00010 0.00010 2.09107 R11 2.79721 0.00037 0.00000 0.00158 0.00159 2.79880 R12 2.08962 0.00002 0.00000 0.00008 0.00008 2.08970 R13 2.08287 -0.00003 0.00000 -0.00019 -0.00019 2.08268 R14 2.70945 0.00047 0.00000 0.00310 0.00310 2.71255 R15 2.63830 -0.00060 0.00000 -0.00562 -0.00562 2.63268 R16 2.03984 -0.00010 0.00000 -0.00020 -0.00020 2.03964 R17 2.82976 0.00029 0.00000 -0.00030 -0.00030 2.82947 R18 2.91047 -0.00060 0.00000 -0.00212 -0.00212 2.90835 R19 2.10058 -0.00004 0.00000 -0.00014 -0.00014 2.10045 R20 2.09264 -0.00003 0.00000 -0.00050 -0.00050 2.09214 R21 2.65128 -0.00008 0.00000 0.00021 0.00022 2.65150 R22 2.05022 -0.00015 0.00000 -0.00037 -0.00037 2.04985 R23 2.82044 0.00083 0.00000 0.00362 0.00362 2.82407 R24 2.90759 -0.00012 0.00000 -0.00123 -0.00122 2.90636 R25 2.09761 -0.00006 0.00000 -0.00039 -0.00039 2.09722 R26 2.09063 -0.00001 0.00000 0.00124 0.00124 2.09187 R27 2.90240 -0.00024 0.00000 -0.00018 -0.00021 2.90219 R28 2.08755 -0.00003 0.00000 0.00076 0.00076 2.08830 R29 2.09280 -0.00008 0.00000 -0.00068 -0.00068 2.09212 R30 2.09199 0.00009 0.00000 0.00047 0.00047 2.09246 R31 2.08863 0.00003 0.00000 -0.00004 -0.00004 2.08859 A1 1.80101 -0.00010 0.00000 0.00101 0.00100 1.80201 A2 1.91786 0.00011 0.00000 0.00042 0.00043 1.91829 A3 1.92973 -0.00010 0.00000 -0.00154 -0.00153 1.92819 A4 1.97582 -0.00006 0.00000 0.00054 0.00054 1.97637 A5 1.97304 0.00015 0.00000 -0.00050 -0.00050 1.97255 A6 1.86671 -0.00001 0.00000 0.00003 0.00003 1.86673 A7 2.00787 0.00010 0.00000 -0.00031 -0.00032 2.00755 A8 1.89342 -0.00007 0.00000 -0.00098 -0.00097 1.89244 A9 1.89350 -0.00001 0.00000 0.00072 0.00072 1.89422 A10 1.90262 -0.00011 0.00000 -0.00029 -0.00029 1.90233 A11 1.90072 0.00006 0.00000 0.00086 0.00086 1.90158 A12 1.86018 0.00002 0.00000 0.00002 0.00002 1.86021 A13 2.00846 0.00008 0.00000 0.00049 0.00049 2.00895 A14 1.90401 -0.00014 0.00000 -0.00042 -0.00042 1.90359 A15 1.89799 0.00011 0.00000 0.00052 0.00052 1.89851 A16 1.89758 0.00002 0.00000 0.00023 0.00023 1.89781 A17 1.88732 -0.00009 0.00000 -0.00083 -0.00084 1.88649 A18 1.86313 0.00002 0.00000 -0.00001 -0.00001 1.86311 A19 1.80064 0.00016 0.00000 0.00139 0.00139 1.80203 A20 1.92529 -0.00009 0.00000 0.00014 0.00014 1.92543 A21 1.93292 -0.00010 0.00000 -0.00176 -0.00176 1.93116 A22 1.95525 0.00004 0.00000 -0.00075 -0.00075 1.95450 A23 1.98249 -0.00004 0.00000 0.00102 0.00103 1.98352 A24 1.86794 0.00003 0.00000 -0.00007 -0.00007 1.86787 A25 2.00273 -0.00052 0.00000 -0.00272 -0.00273 1.99999 A26 2.33470 -0.00060 0.00000 0.00129 0.00126 2.33596 A27 1.87576 0.00099 0.00000 -0.00317 -0.00319 1.87257 A28 1.92677 0.00030 0.00000 0.00554 0.00554 1.93231 A29 2.05442 -0.00015 0.00000 -0.00191 -0.00191 2.05251 A30 2.12648 -0.00014 0.00000 -0.00239 -0.00239 2.12409 A31 1.95819 0.00013 0.00000 -0.00421 -0.00433 1.95386 A32 1.89023 0.00004 0.00000 0.00286 0.00286 1.89310 A33 1.93831 -0.00005 0.00000 0.00053 0.00060 1.93891 A34 1.91846 -0.00003 0.00000 -0.00231 -0.00227 1.91619 A35 1.90964 -0.00009 0.00000 0.00370 0.00374 1.91337 A36 1.84554 0.00000 0.00000 -0.00042 -0.00043 1.84511 A37 2.09052 0.00080 0.00000 0.00350 0.00335 2.09387 A38 2.02445 -0.00058 0.00000 -0.00062 -0.00056 2.02389 A39 2.15604 -0.00022 0.00000 -0.00407 -0.00401 2.15203 A40 1.88797 0.00257 0.00000 0.00711 0.00718 1.89515 A41 2.23735 -0.00100 0.00000 0.00132 0.00139 2.23874 A42 2.15238 -0.00159 0.00000 -0.00827 -0.00841 2.14397 A43 1.91876 0.00087 0.00000 0.01280 0.01268 1.93144 A44 1.90323 -0.00005 0.00000 -0.00083 -0.00086 1.90237 A45 1.93954 -0.00038 0.00000 -0.00478 -0.00469 1.93485 A46 1.92210 -0.00026 0.00000 0.00014 0.00014 1.92224 A47 1.92720 -0.00032 0.00000 -0.00612 -0.00609 1.92112 A48 1.85190 0.00011 0.00000 -0.00174 -0.00177 1.85013 A49 1.93939 -0.00010 0.00000 0.00461 0.00446 1.94385 A50 1.92202 0.00011 0.00000 -0.00300 -0.00296 1.91906 A51 1.90873 -0.00008 0.00000 0.00007 0.00012 1.90885 A52 1.92394 -0.00019 0.00000 -0.00356 -0.00347 1.92046 A53 1.91194 0.00027 0.00000 0.00141 0.00142 1.91336 A54 1.85592 0.00001 0.00000 0.00029 0.00027 1.85618 A55 1.95449 -0.00015 0.00000 -0.00437 -0.00453 1.94996 A56 1.90613 -0.00005 0.00000 0.00104 0.00111 1.90724 A57 1.91496 0.00013 0.00000 0.00196 0.00200 1.91696 A58 1.91160 0.00002 0.00000 0.00099 0.00101 1.91260 A59 1.91818 0.00011 0.00000 0.00137 0.00145 1.91962 A60 1.85583 -0.00005 0.00000 -0.00079 -0.00082 1.85501 D1 -0.87376 0.00017 0.00000 0.00297 0.00297 -0.87079 D2 1.26192 0.00004 0.00000 0.00163 0.00163 1.26355 D3 -3.00703 0.00002 0.00000 0.00152 0.00152 -3.00551 D4 1.23823 0.00010 0.00000 0.00438 0.00438 1.24261 D5 -2.90928 -0.00003 0.00000 0.00304 0.00304 -2.90624 D6 -0.89504 -0.00005 0.00000 0.00293 0.00293 -0.89211 D7 -2.98836 0.00010 0.00000 0.00375 0.00375 -2.98462 D8 -0.85268 -0.00003 0.00000 0.00240 0.00240 -0.85028 D9 1.16156 -0.00005 0.00000 0.00230 0.00230 1.16385 D10 1.08869 0.00010 0.00000 -0.00436 -0.00436 1.08433 D11 -1.46303 0.00013 0.00000 -0.00548 -0.00548 -1.46851 D12 -0.98344 0.00007 0.00000 -0.00576 -0.00576 -0.98921 D13 2.74803 0.00009 0.00000 -0.00689 -0.00688 2.74115 D14 -3.10955 0.00000 0.00000 -0.00583 -0.00583 -3.11538 D15 0.62193 0.00002 0.00000 -0.00695 -0.00696 0.61497 D16 0.80363 -0.00002 0.00000 0.00298 0.00298 0.80661 D17 2.94129 -0.00005 0.00000 0.00330 0.00330 2.94459 D18 -1.31604 -0.00004 0.00000 0.00334 0.00334 -1.31270 D19 -1.32709 0.00008 0.00000 0.00470 0.00470 -1.32240 D20 0.81057 0.00006 0.00000 0.00502 0.00502 0.81559 D21 2.83642 0.00007 0.00000 0.00506 0.00506 2.84148 D22 2.93300 0.00009 0.00000 0.00436 0.00436 2.93736 D23 -1.21252 0.00006 0.00000 0.00468 0.00468 -1.20784 D24 0.81334 0.00007 0.00000 0.00472 0.00472 0.81805 D25 -0.79565 -0.00018 0.00000 -0.00515 -0.00515 -0.80080 D26 1.29565 -0.00009 0.00000 -0.00518 -0.00518 1.29048 D27 -2.92282 -0.00017 0.00000 -0.00628 -0.00628 -2.92911 D28 -2.93676 -0.00007 0.00000 -0.00511 -0.00511 -2.94188 D29 -0.84546 0.00002 0.00000 -0.00515 -0.00515 -0.85060 D30 1.21925 -0.00006 0.00000 -0.00625 -0.00625 1.21300 D31 1.32979 -0.00005 0.00000 -0.00477 -0.00477 1.32502 D32 -2.86208 0.00004 0.00000 -0.00481 -0.00481 -2.86689 D33 -0.79738 -0.00005 0.00000 -0.00591 -0.00591 -0.80329 D34 1.06315 -0.00017 0.00000 -0.00263 -0.00263 1.06053 D35 -1.62600 -0.00001 0.00000 0.01252 0.01253 -1.61348 D36 -1.00742 -0.00018 0.00000 -0.00324 -0.00324 -1.01066 D37 2.58661 -0.00001 0.00000 0.01191 0.01191 2.59852 D38 -3.12660 -0.00021 0.00000 -0.00333 -0.00333 -3.12993 D39 0.46743 -0.00005 0.00000 0.01182 0.01182 0.47925 D40 -1.32754 0.00009 0.00000 0.00681 0.00680 -1.32074 D41 1.19571 0.00007 0.00000 0.00834 0.00833 1.20404 D42 1.47673 -0.00034 0.00000 -0.00334 -0.00332 1.47341 D43 -2.28321 -0.00036 0.00000 -0.00180 -0.00179 -2.28499 D44 3.09166 -0.00015 0.00000 -0.01210 -0.01210 3.07955 D45 0.06082 0.00011 0.00000 -0.01322 -0.01322 0.04760 D46 0.37934 0.00025 0.00000 0.00228 0.00228 0.38163 D47 -2.65150 0.00051 0.00000 0.00117 0.00117 -2.65033 D48 -0.51234 -0.00028 0.00000 -0.03168 -0.03166 -0.54400 D49 2.46812 -0.00027 0.00000 -0.03990 -0.03990 2.42822 D50 1.60829 -0.00022 0.00000 -0.03531 -0.03532 1.57296 D51 -1.69444 -0.00021 0.00000 -0.04352 -0.04356 -1.73800 D52 -2.65568 -0.00022 0.00000 -0.03384 -0.03383 -2.68950 D53 0.32478 -0.00021 0.00000 -0.04206 -0.04206 0.28272 D54 0.81548 -0.00004 0.00000 0.02391 0.02385 0.83933 D55 -1.30498 0.00008 0.00000 0.02481 0.02479 -1.28019 D56 2.95043 0.00009 0.00000 0.02406 0.02401 2.97444 D57 -1.28888 -0.00014 0.00000 0.02465 0.02463 -1.26425 D58 2.87384 -0.00003 0.00000 0.02555 0.02557 2.89941 D59 0.84607 -0.00001 0.00000 0.02480 0.02479 0.87086 D60 2.97494 -0.00008 0.00000 0.02434 0.02430 2.99924 D61 0.85447 0.00004 0.00000 0.02524 0.02524 0.87972 D62 -1.17330 0.00005 0.00000 0.02449 0.02446 -1.14883 D63 -2.60868 0.00005 0.00000 0.00127 0.00126 -2.60743 D64 0.42876 -0.00017 0.00000 0.00299 0.00298 0.43174 D65 0.70679 0.00006 0.00000 0.00973 0.00972 0.71650 D66 -2.53895 -0.00016 0.00000 0.01145 0.01144 -2.52751 D67 2.42065 0.00004 0.00000 0.02854 0.02854 2.44919 D68 -1.75365 0.00022 0.00000 0.03611 0.03609 -1.71757 D69 0.28172 0.00010 0.00000 0.03071 0.03072 0.31243 D70 -0.59493 0.00010 0.00000 0.02629 0.02628 -0.56865 D71 1.51395 0.00029 0.00000 0.03386 0.03384 1.54778 D72 -2.73387 0.00016 0.00000 0.02846 0.02846 -2.70540 D73 0.87070 0.00034 0.00000 -0.02529 -0.02535 0.84535 D74 3.00764 0.00010 0.00000 -0.02874 -0.02878 2.97885 D75 -1.24214 0.00013 0.00000 -0.03008 -0.03009 -1.27224 D76 -1.22679 0.00002 0.00000 -0.03248 -0.03251 -1.25930 D77 0.91015 -0.00022 0.00000 -0.03593 -0.03594 0.87421 D78 2.94356 -0.00020 0.00000 -0.03727 -0.03725 2.90630 D79 3.01691 0.00024 0.00000 -0.02676 -0.02681 2.99010 D80 -1.12934 0.00000 0.00000 -0.03021 -0.03024 -1.15958 D81 0.90406 0.00002 0.00000 -0.03154 -0.03155 0.87251 D82 -1.02883 0.00013 0.00000 0.00545 0.00545 -1.02338 D83 1.08849 -0.00002 0.00000 0.00456 0.00454 1.09303 D84 3.12124 -0.00001 0.00000 0.00497 0.00498 3.12622 D85 3.11853 0.00019 0.00000 0.00858 0.00858 3.12711 D86 -1.04734 0.00005 0.00000 0.00769 0.00768 -1.03966 D87 0.98541 0.00005 0.00000 0.00810 0.00811 0.99352 D88 1.08213 0.00014 0.00000 0.00946 0.00944 1.09157 D89 -3.08374 -0.00001 0.00000 0.00857 0.00854 -3.07520 D90 -1.05099 0.00000 0.00000 0.00898 0.00897 -1.04202 Item Value Threshold Converged? Maximum Force 0.002568 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.083709 0.001800 NO RMS Displacement 0.018448 0.001200 NO Predicted change in Energy=-7.566803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.672384 -1.341970 -0.413364 2 6 0 2.820002 -0.327185 -0.734676 3 6 0 2.468107 1.159073 -0.486222 4 6 0 1.760179 1.454475 0.876730 5 6 0 0.723745 0.399498 0.956543 6 6 0 1.235397 -0.941635 0.958011 7 1 0 3.390520 1.762759 -0.544870 8 1 0 3.703633 -0.594496 -0.125888 9 1 0 3.115105 -0.454108 -1.791178 10 1 0 0.870800 -1.255205 -1.169084 11 1 0 2.048236 -2.376658 -0.460925 12 1 0 2.485322 1.386194 1.708806 13 1 0 1.351149 2.477803 0.888421 14 1 0 1.791484 -1.335621 1.794969 15 1 0 1.805589 1.509154 -1.300442 16 6 0 -2.160547 -1.551755 -0.034648 17 6 0 -1.085225 -0.966711 0.827489 18 6 0 -0.615133 0.331464 0.577522 19 6 0 -1.434031 1.369946 -0.118387 20 6 0 -2.360636 0.721731 -1.160792 21 6 0 -3.120843 -0.473584 -0.567570 22 1 0 -0.832176 -1.530392 1.719045 23 1 0 -1.680279 -2.081731 -0.885483 24 1 0 -2.734969 -2.323306 0.513483 25 1 0 -2.033549 1.921936 0.634968 26 1 0 -0.784831 2.123833 -0.603745 27 1 0 -3.075253 1.470629 -1.547678 28 1 0 -1.759869 0.386897 -2.028339 29 1 0 -3.773912 -0.126189 0.256379 30 1 0 -3.790396 -0.911546 -1.330088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565266 0.000000 3 C 2.625585 1.547424 0.000000 4 C 3.080934 2.625674 1.563990 0.000000 5 C 2.410243 2.789728 2.387745 1.481062 0.000000 6 C 1.493952 2.398689 2.831670 2.454251 1.435420 7 H 3.550862 2.174714 1.103957 2.184948 3.350285 8 H 2.183422 1.105840 2.175171 2.996755 3.322562 9 H 2.183601 1.104261 2.173446 3.549119 3.741285 10 H 1.105069 2.202117 2.974294 3.509802 2.697768 11 H 1.101865 2.207012 3.560663 4.068154 3.386818 12 H 3.550683 3.003045 2.206814 1.105823 2.154675 13 H 4.048271 3.558080 2.208232 1.102108 2.172010 14 H 2.211551 2.910995 3.447484 2.937478 2.203103 15 H 2.988906 2.172848 1.106545 2.178332 2.737828 16 C 3.857305 5.176436 5.383024 5.023955 3.620634 17 C 3.047121 4.254427 4.344072 3.736428 2.270584 18 C 3.002494 3.735751 3.364945 2.644388 1.393154 19 C 4.134164 4.621349 3.925105 3.346697 2.598700 20 C 4.591597 5.302906 4.895209 4.655054 3.755043 21 C 4.873695 5.944998 5.823105 5.443142 4.226825 22 H 3.294767 4.561453 4.794610 4.042181 2.593602 23 H 3.465616 4.832567 5.279330 5.238979 3.915212 24 H 4.609429 6.033250 6.340219 5.883022 4.424101 25 H 5.048368 5.521905 4.701483 3.830058 3.166054 26 H 4.252756 4.361130 3.395023 3.019425 2.771936 27 H 5.633599 6.216683 5.652663 5.409198 4.674487 28 H 4.168631 4.812348 4.566197 4.687205 3.883042 29 H 5.620393 6.671004 6.416086 5.788739 4.582084 30 H 5.555863 6.662834 6.645934 6.424717 5.227331 6 7 8 9 10 6 C 0.000000 7 H 3.770537 0.000000 8 H 2.718001 2.414588 0.000000 9 H 3.365861 2.558053 1.771797 0.000000 10 H 2.180777 3.980795 3.090265 2.462856 0.000000 11 H 2.175632 4.352418 2.455339 2.569821 1.773556 12 H 2.746779 2.457690 2.962012 4.004151 4.226809 13 H 3.422105 2.593192 4.000254 4.346020 4.289453 14 H 1.079331 4.199014 2.809852 3.922943 3.104792 15 H 3.381138 1.774038 3.067164 2.410405 2.921090 16 C 3.590273 6.485420 5.942498 5.667692 3.250224 17 C 2.324425 5.419010 4.897003 4.976238 2.809905 18 C 2.278161 4.399275 4.472575 4.488044 2.788575 19 C 3.691597 4.859267 5.500426 5.178806 3.647962 20 C 4.493058 5.876980 6.291172 5.635931 3.788209 21 C 4.639321 6.884736 6.839823 6.354891 4.111687 22 H 2.280497 5.813889 4.985303 5.390832 3.364096 23 H 3.633105 6.372528 5.636964 5.144428 2.696587 24 H 4.227343 7.438928 6.697252 6.559629 4.119884 25 H 4.357799 5.553186 6.310832 6.167690 4.667341 26 H 3.989674 4.191348 5.269153 4.823409 3.805078 27 H 5.538881 6.549594 7.227692 6.487252 4.810909 28 H 4.433385 5.533550 5.867905 4.952666 3.217955 29 H 5.123516 7.452463 7.501941 7.194343 4.987983 30 H 5.522219 7.702858 7.596782 6.935978 4.676620 11 12 13 14 15 11 H 0.000000 12 H 4.365527 0.000000 13 H 5.086497 1.775103 0.000000 14 H 2.497746 2.810180 3.944353 0.000000 15 H 3.982863 3.087512 2.436374 4.204107 0.000000 16 C 4.309993 5.766739 5.424150 4.360363 5.167363 17 C 3.669678 4.365970 4.219515 3.057380 4.360597 18 C 3.937745 3.464835 2.927403 3.170671 3.282316 19 C 5.126457 4.324376 3.161999 4.624389 3.451343 20 C 5.433966 5.670927 4.589162 5.496301 4.242283 21 C 5.509305 6.330067 5.552415 5.518664 5.360792 22 H 3.710149 4.417281 4.639231 2.631975 5.031296 23 H 3.764181 6.009082 5.755487 4.449117 5.021745 24 H 4.881739 6.514648 6.315662 4.806924 6.212467 25 H 6.028255 4.675505 3.439390 5.156371 4.319165 26 H 5.319876 4.072580 2.629499 4.935489 2.751998 27 H 6.498676 6.444518 5.151894 6.537083 4.887252 28 H 4.959404 5.743387 4.749506 5.495167 3.808120 29 H 6.283036 6.601126 5.783294 5.899459 6.019042 30 H 6.082074 7.341603 6.545606 6.411179 6.097189 16 17 18 19 20 16 C 0.000000 17 C 1.497289 0.000000 18 C 2.511886 1.403114 0.000000 19 C 3.011839 2.544860 1.494433 0.000000 20 C 2.544990 2.903579 2.494158 1.537982 0.000000 21 C 1.539034 2.516566 2.870178 2.538839 1.535775 22 H 2.200106 1.084731 2.194696 3.485735 3.962538 23 H 1.111509 2.128762 3.016360 3.544453 2.897944 24 H 1.107113 2.158844 3.397884 3.966335 3.495078 25 H 3.539922 3.046418 2.131855 1.109802 2.184544 26 H 3.965654 3.419083 2.153317 1.106968 2.181594 27 H 3.501536 3.942367 3.444759 2.178674 1.105082 28 H 2.809577 3.231587 2.846754 2.172665 1.107102 29 H 2.172529 2.874314 3.207875 2.802483 2.173635 30 H 2.178174 3.460655 3.907218 3.496553 2.177262 21 22 23 24 25 21 C 0.000000 22 H 3.403446 0.000000 23 H 2.182299 2.794068 0.000000 24 H 2.176934 2.388036 1.768568 0.000000 25 H 2.892546 3.812754 4.297199 4.304513 0.000000 26 H 3.493542 4.330237 4.309056 4.982799 1.770444 27 H 2.177764 4.970815 3.873463 4.331064 2.460238 28 H 2.174058 4.310394 2.721503 3.841469 3.086171 29 H 1.107282 3.572813 3.084038 2.443937 2.714223 30 H 1.105236 4.293163 2.453487 2.550636 3.869959 26 27 28 29 30 26 H 0.000000 27 H 2.561975 0.000000 28 H 2.448900 1.770804 0.000000 29 H 3.838882 2.508500 3.088619 0.000000 30 H 4.332958 2.496704 2.509293 1.770293 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 1.496515 -1.439471 -0.667104 2 6 0 2.715948 -0.512805 -0.990105 3 6 0 2.538582 0.968918 -0.580765 4 6 0 1.967213 1.196225 0.857265 5 6 0 0.836136 0.242684 0.927739 6 6 0 1.205350 -1.135003 0.766219 7 1 0 3.511539 1.484271 -0.661314 8 1 0 3.609686 -0.921743 -0.483268 9 1 0 2.917776 -0.563599 -2.074575 10 1 0 0.654708 -1.202889 -1.342802 11 1 0 1.759043 -2.495793 -0.838476 12 1 0 2.740725 0.977818 1.616753 13 1 0 1.667961 2.247977 0.994771 14 1 0 1.777915 -1.660329 1.515325 15 1 0 1.857588 1.458730 -1.302411 16 6 0 -2.299253 -1.317016 0.008140 17 6 0 -1.108745 -0.924734 0.827090 18 6 0 -0.526868 0.340606 0.656610 19 6 0 -1.283219 1.515769 0.127220 20 6 0 -2.346004 1.064271 -0.888667 21 6 0 -3.179763 -0.104912 -0.344182 22 1 0 -0.850266 -1.594457 1.640295 23 1 0 -1.940208 -1.804906 -0.923795 24 1 0 -2.908310 -2.079817 0.530521 25 1 0 -1.765457 2.046415 0.974286 26 1 0 -0.597188 2.247774 -0.340656 27 1 0 -3.006049 1.912393 -1.146031 28 1 0 -1.848522 0.759774 -1.829660 29 1 0 -3.731038 0.221299 0.559011 30 1 0 -3.945261 -0.400107 -1.084735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7395376 0.6604345 0.5878703 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 416.0514406454 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000717 -0.000623 -0.001058 Ang= 0.16 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) = 0.879417720066E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0020 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 -0.000077025 -0.000030480 0.000063504 2 6 0.000032304 -0.000008523 -0.000013471 3 6 0.000025551 0.000034279 -0.000010288 4 6 -0.000061170 -0.000105453 0.000150926 5 6 0.000745855 -0.000401781 -0.000129470 6 6 0.000056118 0.000235787 0.000033753 7 1 -0.000011600 0.000024575 -0.000049000 8 1 -0.000036879 0.000015653 0.000078608 9 1 0.000076161 -0.000031899 0.000021179 10 1 -0.000065032 0.000102266 0.000012812 11 1 -0.000070666 -0.000030622 -0.000058588 12 1 -0.000029131 0.000033241 0.000030647 13 1 -0.000058148 -0.000003267 -0.000027105 14 1 0.000144247 0.000117422 0.000006520 15 1 -0.000042993 -0.000023009 0.000020985 16 6 -0.000028984 -0.000026759 0.000087101 17 6 0.000198430 0.000111791 -0.000018167 18 6 -0.001176531 -0.000062287 -0.000119068 19 6 0.000298955 0.000126364 -0.000047037 20 6 -0.000075519 -0.000054033 -0.000005234 21 6 -0.000017623 0.000071484 0.000046206 22 1 -0.000020446 -0.000076717 -0.000035746 23 1 0.000087816 -0.000004110 -0.000010835 24 1 -0.000008018 -0.000031987 -0.000046325 25 1 0.000032689 0.000002863 0.000032099 26 1 0.000032769 -0.000009569 -0.000018127 27 1 0.000002530 -0.000002046 -0.000016840 28 1 0.000007244 -0.000004933 -0.000005059 29 1 0.000054621 0.000033384 0.000001569 30 1 -0.000015525 -0.000001633 0.000024450 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176531 RMS 0.000168259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000635278 RMS 0.000082552 Search for a saddle point. Step number 29 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06658 0.00084 0.00237 0.00460 0.00825 Eigenvalues --- 0.01182 0.01292 0.01374 0.01842 0.02135 Eigenvalues --- 0.02590 0.02879 0.03093 0.03099 0.03129 Eigenvalues --- 0.03140 0.03322 0.03417 0.03436 0.03463 Eigenvalues --- 0.03597 0.03901 0.04496 0.04504 0.04651 Eigenvalues --- 0.04759 0.05559 0.05997 0.06135 0.06572 Eigenvalues --- 0.06628 0.06744 0.06785 0.06960 0.07167 Eigenvalues --- 0.07184 0.07246 0.07288 0.07734 0.08254 Eigenvalues --- 0.09081 0.09230 0.09525 0.09542 0.09912 Eigenvalues --- 0.11608 0.12974 0.13282 0.14001 0.14416 Eigenvalues --- 0.16240 0.16470 0.22975 0.24411 0.24474 Eigenvalues --- 0.24671 0.25106 0.25343 0.25390 0.25400 Eigenvalues --- 0.25429 0.25444 0.25463 0.25563 0.25619 Eigenvalues --- 0.26304 0.26504 0.26962 0.27094 0.27528 Eigenvalues --- 0.27602 0.30715 0.31259 0.34429 0.34469 Eigenvalues --- 0.35610 0.35797 0.38197 0.39077 0.43184 Eigenvalues --- 0.43753 0.48427 0.54794 0.61206 Eigenvectors required to have negative eigenvalues: D65 A27 A40 D42 A25 1 0.29411 -0.27680 -0.27439 0.19766 0.18130 D40 A41 D66 D36 D49 1 0.18038 0.17145 0.15683 -0.15657 -0.15349 RFO step: Lambda0=1.200550846D-06 Lambda=-2.15829042D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01338143 RMS(Int)= 0.00009198 Iteration 2 RMS(Cart)= 0.00012697 RMS(Int)= 0.00001499 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95792 0.00003 0.00000 0.00065 0.00065 2.95857 R2 2.82316 -0.00011 0.00000 -0.00032 -0.00031 2.82285 R3 2.08828 0.00005 0.00000 0.00030 0.00030 2.08858 R4 2.08222 0.00001 0.00000 -0.00006 -0.00006 2.08216 R5 2.92421 -0.00001 0.00000 0.00029 0.00029 2.92450 R6 2.08973 0.00001 0.00000 -0.00001 -0.00001 2.08973 R7 2.08675 0.00000 0.00000 -0.00016 -0.00016 2.08659 R8 2.95551 -0.00002 0.00000 0.00013 0.00013 2.95564 R9 2.08618 0.00001 0.00000 -0.00033 -0.00033 2.08584 R10 2.09107 0.00000 0.00000 0.00020 0.00020 2.09127 R11 2.79880 -0.00016 0.00000 -0.00048 -0.00048 2.79832 R12 2.08970 0.00000 0.00000 0.00008 0.00008 2.08979 R13 2.08268 0.00002 0.00000 -0.00014 -0.00014 2.08254 R14 2.71255 -0.00032 0.00000 -0.00114 -0.00114 2.71141 R15 2.63268 0.00064 0.00000 0.00277 0.00277 2.63545 R16 2.03964 0.00004 0.00000 0.00023 0.00023 2.03987 R17 2.82947 -0.00006 0.00000 -0.00003 -0.00001 2.82945 R18 2.90835 0.00009 0.00000 0.00042 0.00041 2.90877 R19 2.10045 0.00005 0.00000 0.00015 0.00015 2.10060 R20 2.09214 0.00000 0.00000 -0.00032 -0.00032 2.09182 R21 2.65150 -0.00015 0.00000 -0.00029 -0.00029 2.65121 R22 2.04985 0.00001 0.00000 -0.00018 -0.00018 2.04967 R23 2.82407 -0.00016 0.00000 -0.00136 -0.00136 2.82271 R24 2.90636 0.00001 0.00000 0.00081 0.00080 2.90716 R25 2.09722 0.00001 0.00000 0.00001 0.00001 2.09723 R26 2.09187 0.00002 0.00000 0.00039 0.00039 2.09226 R27 2.90219 0.00001 0.00000 -0.00031 -0.00031 2.90189 R28 2.08830 0.00000 0.00000 0.00027 0.00027 2.08857 R29 2.09212 0.00001 0.00000 0.00004 0.00004 2.09216 R30 2.09246 -0.00002 0.00000 -0.00012 -0.00012 2.09234 R31 2.08859 -0.00001 0.00000 -0.00004 -0.00004 2.08855 A1 1.80201 -0.00003 0.00000 -0.00140 -0.00141 1.80061 A2 1.91829 0.00003 0.00000 0.00049 0.00049 1.91878 A3 1.92819 0.00001 0.00000 0.00059 0.00059 1.92879 A4 1.97637 -0.00002 0.00000 -0.00026 -0.00026 1.97610 A5 1.97255 0.00001 0.00000 0.00053 0.00053 1.97308 A6 1.86673 0.00000 0.00000 0.00008 0.00007 1.86681 A7 2.00755 -0.00006 0.00000 -0.00200 -0.00201 2.00554 A8 1.89244 0.00001 0.00000 0.00016 0.00016 1.89260 A9 1.89422 0.00002 0.00000 0.00071 0.00071 1.89493 A10 1.90233 0.00002 0.00000 0.00052 0.00052 1.90285 A11 1.90158 0.00002 0.00000 0.00070 0.00071 1.90229 A12 1.86021 -0.00001 0.00000 0.00004 0.00004 1.86025 A13 2.00895 -0.00006 0.00000 -0.00200 -0.00201 2.00693 A14 1.90359 0.00003 0.00000 0.00175 0.00176 1.90534 A15 1.89851 0.00001 0.00000 -0.00079 -0.00079 1.89772 A16 1.89781 0.00002 0.00000 0.00136 0.00137 1.89918 A17 1.88649 0.00001 0.00000 -0.00022 -0.00022 1.88627 A18 1.86311 -0.00001 0.00000 0.00000 -0.00001 1.86311 A19 1.80203 0.00001 0.00000 -0.00176 -0.00177 1.80026 A20 1.92543 0.00002 0.00000 0.00069 0.00069 1.92612 A21 1.93116 0.00000 0.00000 0.00064 0.00064 1.93180 A22 1.95450 0.00001 0.00000 -0.00059 -0.00058 1.95392 A23 1.98352 -0.00005 0.00000 0.00165 0.00165 1.98517 A24 1.86787 0.00000 0.00000 -0.00058 -0.00059 1.86728 A25 1.99999 0.00001 0.00000 -0.00239 -0.00240 1.99759 A26 2.33596 -0.00031 0.00000 0.00312 0.00312 2.33908 A27 1.87257 0.00030 0.00000 0.00034 0.00034 1.87291 A28 1.93231 0.00002 0.00000 -0.00085 -0.00086 1.93146 A29 2.05251 0.00003 0.00000 0.00106 0.00107 2.05358 A30 2.12409 -0.00004 0.00000 0.00036 0.00036 2.12445 A31 1.95386 -0.00003 0.00000 -0.00417 -0.00422 1.94964 A32 1.89310 -0.00001 0.00000 0.00045 0.00047 1.89357 A33 1.93891 0.00001 0.00000 0.00181 0.00182 1.94073 A34 1.91619 0.00001 0.00000 0.00166 0.00166 1.91786 A35 1.91337 0.00003 0.00000 0.00017 0.00020 1.91357 A36 1.84511 -0.00001 0.00000 0.00037 0.00036 1.84547 A37 2.09387 -0.00009 0.00000 -0.00331 -0.00336 2.09051 A38 2.02389 -0.00003 0.00000 -0.00073 -0.00071 2.02318 A39 2.15203 0.00012 0.00000 0.00340 0.00342 2.15544 A40 1.89515 0.00011 0.00000 -0.00352 -0.00350 1.89165 A41 2.23874 -0.00036 0.00000 -0.00244 -0.00242 2.23632 A42 2.14397 0.00024 0.00000 0.00635 0.00629 2.15026 A43 1.93144 -0.00010 0.00000 0.00243 0.00234 1.93378 A44 1.90237 -0.00002 0.00000 -0.00065 -0.00062 1.90176 A45 1.93485 0.00004 0.00000 -0.00098 -0.00096 1.93389 A46 1.92224 0.00003 0.00000 0.00082 0.00083 1.92307 A47 1.92112 0.00005 0.00000 -0.00221 -0.00218 1.91894 A48 1.85013 -0.00001 0.00000 0.00052 0.00051 1.85064 A49 1.94385 -0.00002 0.00000 0.00296 0.00289 1.94674 A50 1.91906 -0.00001 0.00000 -0.00117 -0.00113 1.91793 A51 1.90885 0.00002 0.00000 -0.00015 -0.00015 1.90870 A52 1.92046 0.00004 0.00000 -0.00104 -0.00103 1.91944 A53 1.91336 -0.00003 0.00000 -0.00029 -0.00027 1.91310 A54 1.85618 -0.00001 0.00000 -0.00047 -0.00048 1.85570 A55 1.94996 0.00000 0.00000 0.00101 0.00097 1.95092 A56 1.90724 0.00002 0.00000 -0.00025 -0.00025 1.90699 A57 1.91696 -0.00001 0.00000 -0.00048 -0.00045 1.91651 A58 1.91260 0.00001 0.00000 -0.00067 -0.00066 1.91195 A59 1.91962 -0.00002 0.00000 -0.00028 -0.00027 1.91935 A60 1.85501 0.00001 0.00000 0.00065 0.00065 1.85565 D1 -0.87079 -0.00002 0.00000 -0.00376 -0.00376 -0.87455 D2 1.26355 -0.00003 0.00000 -0.00435 -0.00435 1.25920 D3 -3.00551 -0.00003 0.00000 -0.00384 -0.00384 -3.00935 D4 1.24261 -0.00005 0.00000 -0.00462 -0.00462 1.23798 D5 -2.90624 -0.00005 0.00000 -0.00521 -0.00521 -2.91145 D6 -0.89211 -0.00005 0.00000 -0.00470 -0.00470 -0.89681 D7 -2.98462 -0.00002 0.00000 -0.00387 -0.00387 -2.98849 D8 -0.85028 -0.00003 0.00000 -0.00446 -0.00446 -0.85474 D9 1.16385 -0.00002 0.00000 -0.00395 -0.00395 1.15990 D10 1.08433 0.00008 0.00000 0.00290 0.00289 1.08722 D11 -1.46851 0.00007 0.00000 0.00195 0.00195 -1.46655 D12 -0.98921 0.00006 0.00000 0.00331 0.00331 -0.98590 D13 2.74115 0.00005 0.00000 0.00237 0.00237 2.74352 D14 -3.11538 0.00007 0.00000 0.00300 0.00300 -3.11238 D15 0.61497 0.00006 0.00000 0.00206 0.00206 0.61703 D16 0.80661 0.00001 0.00000 0.00648 0.00648 0.81309 D17 2.94459 0.00002 0.00000 0.00821 0.00821 2.95280 D18 -1.31270 0.00003 0.00000 0.00873 0.00873 -1.30397 D19 -1.32240 0.00002 0.00000 0.00728 0.00728 -1.31512 D20 0.81559 0.00003 0.00000 0.00901 0.00901 0.82459 D21 2.84148 0.00004 0.00000 0.00953 0.00953 2.85101 D22 2.93736 0.00001 0.00000 0.00655 0.00655 2.94391 D23 -1.20784 0.00002 0.00000 0.00829 0.00828 -1.19956 D24 0.81805 0.00003 0.00000 0.00880 0.00880 0.82686 D25 -0.80080 -0.00001 0.00000 -0.00702 -0.00702 -0.80782 D26 1.29048 0.00002 0.00000 -0.00836 -0.00837 1.28211 D27 -2.92911 0.00004 0.00000 -0.00826 -0.00826 -2.93736 D28 -2.94188 -0.00003 0.00000 -0.00896 -0.00896 -2.95084 D29 -0.85060 0.00000 0.00000 -0.01031 -0.01031 -0.86091 D30 1.21300 0.00002 0.00000 -0.01020 -0.01020 1.20280 D31 1.32502 -0.00003 0.00000 -0.00956 -0.00956 1.31546 D32 -2.86689 -0.00001 0.00000 -0.01090 -0.01090 -2.87779 D33 -0.80329 0.00001 0.00000 -0.01079 -0.01079 -0.81408 D34 1.06053 0.00006 0.00000 0.00547 0.00546 1.06599 D35 -1.61348 -0.00006 0.00000 0.00254 0.00254 -1.61094 D36 -1.01066 0.00002 0.00000 0.00598 0.00597 -1.00468 D37 2.59852 -0.00010 0.00000 0.00305 0.00305 2.60157 D38 -3.12993 0.00004 0.00000 0.00597 0.00597 -3.12396 D39 0.47925 -0.00007 0.00000 0.00305 0.00304 0.48230 D40 -1.32074 -0.00009 0.00000 -0.00394 -0.00394 -1.32468 D41 1.20404 -0.00005 0.00000 -0.00270 -0.00270 1.20133 D42 1.47341 -0.00015 0.00000 -0.00080 -0.00080 1.47261 D43 -2.28499 -0.00011 0.00000 0.00044 0.00044 -2.28456 D44 3.07955 0.00005 0.00000 0.00301 0.00300 3.08256 D45 0.04760 0.00004 0.00000 -0.00135 -0.00134 0.04626 D46 0.38163 -0.00002 0.00000 0.00083 0.00082 0.38244 D47 -2.65033 -0.00002 0.00000 -0.00354 -0.00352 -2.65385 D48 -0.54400 0.00005 0.00000 -0.01441 -0.01441 -0.55841 D49 2.42822 0.00003 0.00000 -0.01809 -0.01808 2.41014 D50 1.57296 0.00004 0.00000 -0.01469 -0.01469 1.55828 D51 -1.73800 0.00002 0.00000 -0.01836 -0.01836 -1.75636 D52 -2.68950 0.00002 0.00000 -0.01296 -0.01295 -2.70245 D53 0.28272 0.00001 0.00000 -0.01664 -0.01663 0.26609 D54 0.83933 0.00005 0.00000 0.01429 0.01429 0.85362 D55 -1.28019 0.00002 0.00000 0.01465 0.01466 -1.26554 D56 2.97444 0.00001 0.00000 0.01428 0.01428 2.98872 D57 -1.26425 0.00007 0.00000 0.01533 0.01533 -1.24892 D58 2.89941 0.00005 0.00000 0.01568 0.01570 2.91511 D59 0.87086 0.00004 0.00000 0.01531 0.01532 0.88618 D60 2.99924 0.00006 0.00000 0.01384 0.01383 3.01307 D61 0.87972 0.00004 0.00000 0.01419 0.01420 0.89391 D62 -1.14883 0.00002 0.00000 0.01382 0.01382 -1.13501 D63 -2.60743 -0.00001 0.00000 -0.00494 -0.00494 -2.61237 D64 0.43174 -0.00005 0.00000 -0.00148 -0.00148 0.43026 D65 0.71650 0.00002 0.00000 -0.00050 -0.00049 0.71602 D66 -2.52751 -0.00002 0.00000 0.00296 0.00297 -2.52454 D67 2.44919 0.00005 0.00000 0.02414 0.02415 2.47334 D68 -1.71757 0.00002 0.00000 0.02626 0.02626 -1.69130 D69 0.31243 0.00002 0.00000 0.02595 0.02597 0.33840 D70 -0.56865 0.00006 0.00000 0.01986 0.01988 -0.54877 D71 1.54778 0.00003 0.00000 0.02199 0.02199 1.56977 D72 -2.70540 0.00003 0.00000 0.02167 0.02169 -2.68371 D73 0.84535 -0.00007 0.00000 -0.02157 -0.02156 0.82379 D74 2.97885 -0.00004 0.00000 -0.02170 -0.02169 2.95716 D75 -1.27224 -0.00004 0.00000 -0.02302 -0.02301 -1.29524 D76 -1.25930 -0.00001 0.00000 -0.02287 -0.02286 -1.28215 D77 0.87421 0.00002 0.00000 -0.02299 -0.02299 0.85122 D78 2.90630 0.00002 0.00000 -0.02432 -0.02430 2.88200 D79 2.99010 -0.00005 0.00000 -0.02268 -0.02268 2.96742 D80 -1.15958 -0.00002 0.00000 -0.02281 -0.02281 -1.18239 D81 0.87251 -0.00002 0.00000 -0.02413 -0.02413 0.84839 D82 -1.02338 -0.00003 0.00000 0.00343 0.00347 -1.01991 D83 1.09303 -0.00001 0.00000 0.00332 0.00334 1.09637 D84 3.12622 0.00000 0.00000 0.00356 0.00358 3.12979 D85 3.12711 -0.00004 0.00000 0.00363 0.00366 3.13077 D86 -1.03966 -0.00001 0.00000 0.00352 0.00353 -1.03614 D87 0.99352 -0.00001 0.00000 0.00376 0.00377 0.99729 D88 1.09157 -0.00004 0.00000 0.00497 0.00499 1.09656 D89 -3.07520 -0.00001 0.00000 0.00487 0.00486 -3.07034 D90 -1.04202 0.00000 0.00000 0.00510 0.00510 -1.03692 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.066537 0.001800 NO RMS Displacement 0.013382 0.001200 NO Predicted change in Energy=-1.033907D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.677188 -1.342024 -0.410687 2 6 0 2.827756 -0.328111 -0.725818 3 6 0 2.471414 1.158190 -0.483054 4 6 0 1.760496 1.453328 0.878478 5 6 0 0.722129 0.400116 0.951520 6 6 0 1.234806 -0.939962 0.958269 7 1 0 3.390855 1.765882 -0.543638 8 1 0 3.706461 -0.593516 -0.109125 9 1 0 3.131578 -0.457342 -1.779475 10 1 0 0.878912 -1.254115 -1.170001 11 1 0 2.051629 -2.377275 -0.456358 12 1 0 2.482371 1.380735 1.713086 13 1 0 1.354928 2.477934 0.891763 14 1 0 1.787085 -1.332141 1.798745 15 1 0 1.807418 1.502265 -1.298774 16 6 0 -2.157211 -1.553961 -0.043528 17 6 0 -1.082622 -0.968369 0.819139 18 6 0 -0.616331 0.330397 0.566000 19 6 0 -1.430495 1.370216 -0.131925 20 6 0 -2.378058 0.724550 -1.157560 21 6 0 -3.126647 -0.474208 -0.556976 22 1 0 -0.832582 -1.530701 1.712280 23 1 0 -1.677180 -2.070563 -0.902784 24 1 0 -2.723855 -2.335483 0.498188 25 1 0 -2.012874 1.938714 0.622604 26 1 0 -0.777110 2.109446 -0.634384 27 1 0 -3.100929 1.474982 -1.526114 28 1 0 -1.795079 0.394859 -2.039130 29 1 0 -3.766437 -0.130507 0.278770 30 1 0 -3.807618 -0.910036 -1.310523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565610 0.000000 3 C 2.624328 1.547579 0.000000 4 C 3.079428 2.624182 1.564059 0.000000 5 C 2.408899 2.788806 2.385933 1.480810 0.000000 6 C 1.493786 2.397498 2.829991 2.451643 1.434814 7 H 3.551536 2.176023 1.103781 2.185903 3.350061 8 H 2.183840 1.105836 2.175692 2.991941 3.319414 9 H 2.184375 1.104175 2.174044 3.548977 3.741525 10 H 1.105228 2.202901 2.971056 3.507663 2.694793 11 H 1.101833 2.207726 3.560399 4.066947 3.385792 12 H 3.545722 2.997948 2.207414 1.105868 2.154077 13 H 4.048741 3.558044 2.208707 1.102034 2.172863 14 H 2.212186 2.909380 3.446253 2.933673 2.202871 15 H 2.982556 2.172474 1.106651 2.178307 2.730642 16 C 3.857763 5.178621 5.382668 5.024172 3.619272 17 C 3.044444 4.252984 4.341558 3.735165 2.268788 18 C 3.001856 3.736865 3.364509 2.647248 1.394619 19 C 4.134204 4.622739 3.923409 3.348170 2.597833 20 C 4.612327 5.328695 4.915321 4.669496 3.763593 21 C 4.883782 5.958587 5.831678 5.446107 4.225290 22 H 3.292648 4.559454 4.792287 4.040261 2.593055 23 H 3.467666 4.833415 5.273694 5.235295 3.911442 24 H 4.602411 6.028940 6.337145 5.882951 4.423100 25 H 5.044550 5.512570 4.684073 3.813055 3.155267 26 H 4.241022 4.352598 3.388318 3.026333 2.772115 27 H 5.657747 6.248274 5.677970 5.423651 4.680789 28 H 4.210133 4.859843 4.605106 4.719629 3.909008 29 H 5.619268 6.673202 6.414974 5.780585 4.569614 30 H 5.574891 6.686456 6.662469 6.432815 5.229908 6 7 8 9 10 6 C 0.000000 7 H 3.771718 0.000000 8 H 2.714486 2.419745 0.000000 9 H 3.365399 2.556803 1.771752 0.000000 10 H 2.180570 3.977759 3.091421 2.465930 0.000000 11 H 2.175830 4.355099 2.457811 2.569644 1.773708 12 H 2.740766 2.463023 2.952374 3.999747 4.222050 13 H 3.420652 2.590829 3.995659 4.348315 4.290181 14 H 1.079452 4.201973 2.805270 3.921300 3.105531 15 H 3.374404 1.773978 3.068213 2.413407 2.911415 16 C 3.589759 6.484790 5.942172 5.673392 3.252214 17 C 2.321774 5.417128 4.892597 4.977291 2.808193 18 C 2.279122 4.398801 4.471682 4.490947 2.785701 19 C 3.691785 4.855046 5.499553 5.183329 3.646652 20 C 4.505565 5.894203 6.313310 5.669192 3.810921 21 C 4.640600 6.891735 6.848808 6.376533 4.126567 22 H 2.278508 5.813264 4.979834 5.390642 3.363519 23 H 3.636130 6.366496 5.638719 5.147351 2.696590 24 H 4.222577 7.436146 6.689712 6.557535 4.114869 25 H 4.352801 5.530848 6.297492 6.162504 4.665835 26 H 3.985379 4.183086 5.261589 4.814300 3.787194 27 H 5.550020 6.572150 7.254455 6.530101 4.838793 28 H 4.466134 5.568672 5.913438 5.006557 3.259559 29 H 5.111689 7.449797 7.497269 7.205956 4.994067 30 H 5.529408 7.717944 7.616096 6.969741 4.701244 11 12 13 14 15 11 H 0.000000 12 H 4.360580 0.000000 13 H 5.086833 1.774695 0.000000 14 H 2.499555 2.801867 3.940311 0.000000 15 H 3.977453 3.088953 2.440313 4.198678 0.000000 16 C 4.308434 5.764014 5.428265 4.358973 5.160857 17 C 3.665438 4.361949 4.221839 3.054043 4.352231 18 C 3.936332 3.467127 2.933240 3.171767 3.274937 19 C 5.125829 4.326049 3.167579 4.624180 3.444278 20 C 5.452992 5.682865 4.605352 5.506191 4.259459 21 C 5.517819 6.328908 5.558642 5.516361 5.366722 22 H 3.706528 4.411958 4.639785 2.628604 5.023438 23 H 3.767941 6.004673 5.753512 4.454734 5.006429 24 H 4.870128 6.510840 6.321420 4.800700 6.204016 25 H 6.025952 4.659155 3.421300 5.149902 4.298466 26 H 5.306988 4.082384 2.647735 4.933533 2.736763 27 H 6.521742 6.455583 5.167854 6.544258 4.913685 28 H 4.998705 5.774742 4.780364 5.526637 3.840893 29 H 6.279989 6.587011 5.779974 5.881824 6.018509 30 H 6.100259 7.345325 6.555935 6.414548 6.111298 16 17 18 19 20 16 C 0.000000 17 C 1.497282 0.000000 18 C 2.509310 1.402961 0.000000 19 C 3.014422 2.548434 1.493715 0.000000 20 C 2.545869 2.907141 2.495936 1.538404 0.000000 21 C 1.539253 2.513151 2.865335 2.541554 1.535612 22 H 2.199555 1.084637 2.196454 3.489113 3.963663 23 H 1.111588 2.129167 3.007879 3.534690 2.892887 24 H 1.106941 2.160013 3.398996 3.975176 3.496409 25 H 3.558559 3.058615 2.130779 1.109806 2.185529 26 H 3.959083 3.417457 2.152159 1.107176 2.180524 27 H 3.501879 3.942555 3.443870 2.178323 1.105226 28 H 2.812733 3.245872 2.860122 2.172941 1.107125 29 H 2.172488 2.863019 3.196576 2.806682 2.172961 30 H 2.178017 3.458969 3.904398 3.498479 2.176903 21 22 23 24 25 21 C 0.000000 22 H 3.395354 0.000000 23 H 2.183778 2.800599 0.000000 24 H 2.177145 2.387175 1.768738 0.000000 25 H 2.907592 3.823261 4.302767 4.334713 0.000000 26 H 3.493076 4.331349 4.284232 4.982964 1.770955 27 H 2.176977 4.966560 3.871239 4.331239 2.452734 28 H 2.173736 4.325188 2.717257 3.841273 3.084761 29 H 1.107219 3.552886 3.086241 2.448886 2.734022 30 H 1.105215 4.286420 2.460049 2.545168 3.882456 26 27 28 29 30 26 H 0.000000 27 H 2.568630 0.000000 28 H 2.439135 1.770620 0.000000 29 H 3.845427 2.505614 3.087867 0.000000 30 H 4.331098 2.496837 2.506777 1.770654 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 1.502793 -1.437682 -0.666622 2 6 0 2.723949 -0.510911 -0.984444 3 6 0 2.540235 0.971291 -0.579069 4 6 0 1.967028 1.196925 0.858569 5 6 0 0.835046 0.244433 0.923157 6 6 0 1.207427 -1.132213 0.765454 7 1 0 3.509738 1.492431 -0.661594 8 1 0 3.614677 -0.917469 -0.470451 9 1 0 2.933295 -0.564016 -2.067290 10 1 0 0.663072 -1.200533 -1.344972 11 1 0 1.765217 -2.494137 -0.837128 12 1 0 2.738160 0.974761 1.619451 13 1 0 1.670219 2.248960 0.998595 14 1 0 1.778168 -1.655539 1.517519 15 1 0 1.855621 1.455079 -1.301515 16 6 0 -2.294937 -1.321612 0.001289 17 6 0 -1.104692 -0.927808 0.819879 18 6 0 -0.528623 0.339684 0.646943 19 6 0 -1.282420 1.515317 0.116977 20 6 0 -2.364983 1.066029 -0.879458 21 6 0 -3.184879 -0.109895 -0.328931 22 1 0 -0.847176 -1.596332 1.634249 23 1 0 -1.935760 -1.794229 -0.938527 24 1 0 -2.896199 -2.095591 0.515836 25 1 0 -1.745667 2.059310 0.966179 26 1 0 -0.596490 2.235347 -0.369741 27 1 0 -3.033088 1.913966 -1.116446 28 1 0 -1.886291 0.771049 -1.833171 29 1 0 -3.721926 0.208836 0.585358 30 1 0 -3.961227 -0.403238 -1.058819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7443295 0.6592853 0.5861460 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 415.9865487010 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000291 -0.000329 -0.000722 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) = 0.879424408288E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0020 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 0.000178003 -0.000136356 -0.000084997 2 6 -0.000046300 0.000003309 -0.000047775 3 6 0.000001955 -0.000075583 -0.000059532 4 6 -0.000085930 0.000251695 -0.000015923 5 6 -0.000296078 -0.000182242 0.000022538 6 6 -0.000118872 -0.000195781 0.000040590 7 1 0.000024407 -0.000054669 0.000021163 8 1 -0.000040799 0.000038536 0.000047709 9 1 0.000034797 -0.000024538 0.000025743 10 1 0.000048194 0.000087343 0.000022956 11 1 -0.000041443 0.000000345 -0.000069689 12 1 0.000022898 0.000061323 -0.000005554 13 1 -0.000118193 -0.000030156 -0.000087292 14 1 0.000166851 0.000119825 -0.000082266 15 1 0.000016031 0.000050570 0.000010156 16 6 -0.000088913 0.000089252 -0.000093172 17 6 -0.000415981 0.000234496 -0.000243773 18 6 0.000772765 -0.000157145 0.000839955 19 6 -0.000085653 -0.000183609 -0.000378209 20 6 0.000054530 0.000068163 -0.000016836 21 6 -0.000038922 -0.000085214 0.000010344 22 1 0.000094448 0.000088232 -0.000007560 23 1 -0.000075931 0.000067727 0.000008052 24 1 0.000035133 -0.000028008 -0.000010779 25 1 -0.000021572 -0.000041303 -0.000009634 26 1 0.000014587 0.000066622 0.000093583 27 1 0.000025472 -0.000006875 -0.000049649 28 1 0.000036572 -0.000032087 0.000058583 29 1 -0.000001362 -0.000011245 0.000045644 30 1 -0.000050697 0.000017369 0.000015625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839955 RMS 0.000160724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000819169 RMS 0.000118387 Search for a saddle point. Step number 30 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06309 0.00077 0.00236 0.00448 0.00812 Eigenvalues --- 0.01142 0.01334 0.01381 0.01845 0.02137 Eigenvalues --- 0.02576 0.02875 0.03093 0.03099 0.03127 Eigenvalues --- 0.03140 0.03321 0.03417 0.03431 0.03462 Eigenvalues --- 0.03590 0.03884 0.04494 0.04500 0.04653 Eigenvalues --- 0.04759 0.05552 0.05982 0.06138 0.06573 Eigenvalues --- 0.06630 0.06743 0.06786 0.06976 0.07166 Eigenvalues --- 0.07185 0.07247 0.07288 0.07734 0.08274 Eigenvalues --- 0.09073 0.09226 0.09524 0.09542 0.09898 Eigenvalues --- 0.11594 0.12989 0.13283 0.14005 0.14411 Eigenvalues --- 0.16238 0.16481 0.22483 0.24410 0.24476 Eigenvalues --- 0.24671 0.25019 0.25294 0.25390 0.25400 Eigenvalues --- 0.25418 0.25439 0.25457 0.25563 0.25597 Eigenvalues --- 0.26298 0.26442 0.26960 0.27061 0.27528 Eigenvalues --- 0.27562 0.30712 0.31191 0.34434 0.34472 Eigenvalues --- 0.35539 0.35797 0.38181 0.39084 0.43158 Eigenvalues --- 0.43750 0.48411 0.54789 0.61191 Eigenvectors required to have negative eigenvalues: D65 A27 A40 D42 D40 1 -0.28820 0.27774 0.26987 -0.19579 -0.18924 A25 A41 D36 D66 D34 1 -0.18494 -0.16968 0.16419 -0.16037 0.15880 RFO step: Lambda0=2.754217446D-06 Lambda=-1.79288818D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00548575 RMS(Int)= 0.00001738 Iteration 2 RMS(Cart)= 0.00002367 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95857 -0.00003 0.00000 -0.00037 -0.00037 2.95821 R2 2.82285 0.00017 0.00000 0.00040 0.00040 2.82325 R3 2.08858 -0.00004 0.00000 -0.00019 -0.00019 2.08838 R4 2.08216 -0.00001 0.00000 -0.00009 -0.00009 2.08208 R5 2.92450 -0.00001 0.00000 -0.00030 -0.00030 2.92420 R6 2.08973 -0.00002 0.00000 0.00005 0.00005 2.08978 R7 2.08659 -0.00001 0.00000 -0.00002 -0.00002 2.08656 R8 2.95564 0.00004 0.00000 -0.00002 -0.00002 2.95562 R9 2.08584 -0.00001 0.00000 0.00009 0.00009 2.08594 R10 2.09127 0.00000 0.00000 -0.00008 -0.00008 2.09119 R11 2.79832 0.00006 0.00000 0.00046 0.00046 2.79878 R12 2.08979 0.00001 0.00000 -0.00007 -0.00007 2.08971 R13 2.08254 0.00001 0.00000 0.00009 0.00009 2.08263 R14 2.71141 0.00017 0.00000 0.00089 0.00089 2.71229 R15 2.63545 -0.00032 0.00000 -0.00163 -0.00163 2.63381 R16 2.03987 -0.00002 0.00000 -0.00014 -0.00014 2.03973 R17 2.82945 0.00013 0.00000 0.00001 0.00002 2.82947 R18 2.90877 -0.00014 0.00000 -0.00026 -0.00026 2.90850 R19 2.10060 -0.00007 0.00000 -0.00012 -0.00012 2.10048 R20 2.09182 0.00000 0.00000 0.00006 0.00006 2.09188 R21 2.65121 -0.00018 0.00000 0.00038 0.00038 2.65159 R22 2.04967 -0.00003 0.00000 0.00003 0.00003 2.04969 R23 2.82271 0.00015 0.00000 0.00097 0.00097 2.82368 R24 2.90716 -0.00007 0.00000 -0.00051 -0.00051 2.90665 R25 2.09723 -0.00002 0.00000 0.00003 0.00003 2.09726 R26 2.09226 0.00001 0.00000 -0.00018 -0.00018 2.09208 R27 2.90189 0.00000 0.00000 0.00011 0.00011 2.90200 R28 2.08857 0.00000 0.00000 -0.00015 -0.00015 2.08843 R29 2.09216 -0.00002 0.00000 -0.00005 -0.00005 2.09211 R30 2.09234 0.00003 0.00000 0.00008 0.00008 2.09242 R31 2.08855 0.00001 0.00000 -0.00005 -0.00005 2.08850 A1 1.80061 0.00001 0.00000 0.00014 0.00014 1.80074 A2 1.91878 -0.00007 0.00000 -0.00043 -0.00043 1.91835 A3 1.92879 0.00002 0.00000 0.00008 0.00008 1.92887 A4 1.97610 0.00001 0.00000 0.00000 0.00000 1.97611 A5 1.97308 0.00001 0.00000 0.00012 0.00012 1.97320 A6 1.86681 0.00001 0.00000 0.00007 0.00007 1.86688 A7 2.00554 0.00003 0.00000 0.00015 0.00014 2.00569 A8 1.89260 0.00001 0.00000 -0.00003 -0.00003 1.89257 A9 1.89493 -0.00002 0.00000 0.00009 0.00009 1.89502 A10 1.90285 -0.00003 0.00000 -0.00036 -0.00036 1.90249 A11 1.90229 0.00000 0.00000 0.00016 0.00016 1.90244 A12 1.86025 0.00001 0.00000 -0.00001 -0.00001 1.86024 A13 2.00693 0.00002 0.00000 0.00039 0.00038 2.00732 A14 1.90534 -0.00002 0.00000 -0.00061 -0.00061 1.90474 A15 1.89772 0.00001 0.00000 0.00048 0.00048 1.89821 A16 1.89918 -0.00002 0.00000 -0.00037 -0.00037 1.89881 A17 1.88627 0.00001 0.00000 0.00006 0.00006 1.88633 A18 1.86311 0.00001 0.00000 0.00004 0.00004 1.86314 A19 1.80026 0.00004 0.00000 0.00107 0.00107 1.80133 A20 1.92612 -0.00009 0.00000 -0.00036 -0.00036 1.92576 A21 1.93180 0.00005 0.00000 -0.00043 -0.00043 1.93137 A22 1.95392 0.00003 0.00000 0.00031 0.00031 1.95422 A23 1.98517 -0.00007 0.00000 -0.00100 -0.00100 1.98417 A24 1.86728 0.00003 0.00000 0.00038 0.00038 1.86767 A25 1.99759 0.00000 0.00000 0.00142 0.00142 1.99901 A26 2.33908 -0.00063 0.00000 -0.00178 -0.00178 2.33729 A27 1.87291 0.00058 0.00000 -0.00033 -0.00032 1.87258 A28 1.93146 0.00003 0.00000 0.00048 0.00048 1.93193 A29 2.05358 -0.00007 0.00000 -0.00090 -0.00090 2.05267 A30 2.12445 -0.00003 0.00000 -0.00042 -0.00042 2.12403 A31 1.94964 0.00007 0.00000 0.00156 0.00155 1.95119 A32 1.89357 0.00002 0.00000 -0.00013 -0.00013 1.89344 A33 1.94073 -0.00003 0.00000 -0.00061 -0.00061 1.94012 A34 1.91786 -0.00005 0.00000 -0.00112 -0.00112 1.91674 A35 1.91357 -0.00001 0.00000 0.00036 0.00036 1.91393 A36 1.84547 0.00001 0.00000 -0.00018 -0.00018 1.84529 A37 2.09051 0.00015 0.00000 0.00168 0.00167 2.09219 A38 2.02318 0.00003 0.00000 0.00068 0.00068 2.02386 A39 2.15544 -0.00018 0.00000 -0.00214 -0.00214 2.15331 A40 1.89165 0.00082 0.00000 0.00215 0.00215 1.89380 A41 2.23632 -0.00051 0.00000 0.00100 0.00101 2.23733 A42 2.15026 -0.00032 0.00000 -0.00347 -0.00347 2.14679 A43 1.93378 0.00022 0.00000 -0.00058 -0.00060 1.93318 A44 1.90176 -0.00001 0.00000 0.00010 0.00011 1.90187 A45 1.93389 -0.00015 0.00000 0.00035 0.00036 1.93425 A46 1.92307 -0.00010 0.00000 -0.00062 -0.00062 1.92245 A47 1.91894 0.00002 0.00000 0.00109 0.00110 1.92004 A48 1.85064 0.00001 0.00000 -0.00034 -0.00035 1.85029 A49 1.94674 -0.00005 0.00000 -0.00177 -0.00178 1.94496 A50 1.91793 0.00003 0.00000 0.00058 0.00058 1.91851 A51 1.90870 -0.00001 0.00000 0.00018 0.00018 1.90887 A52 1.91944 -0.00002 0.00000 0.00067 0.00067 1.92011 A53 1.91310 0.00006 0.00000 0.00020 0.00021 1.91330 A54 1.85570 0.00000 0.00000 0.00024 0.00024 1.85594 A55 1.95092 -0.00010 0.00000 -0.00149 -0.00150 1.94942 A56 1.90699 0.00001 0.00000 0.00028 0.00028 1.90727 A57 1.91651 0.00005 0.00000 0.00056 0.00057 1.91707 A58 1.91195 0.00004 0.00000 0.00045 0.00045 1.91240 A59 1.91935 0.00004 0.00000 0.00055 0.00056 1.91990 A60 1.85565 -0.00003 0.00000 -0.00029 -0.00029 1.85537 D1 -0.87455 0.00000 0.00000 -0.00129 -0.00129 -0.87584 D2 1.25920 -0.00001 0.00000 -0.00168 -0.00168 1.25752 D3 -3.00935 -0.00001 0.00000 -0.00165 -0.00165 -3.01100 D4 1.23798 -0.00002 0.00000 -0.00141 -0.00141 1.23657 D5 -2.91145 -0.00003 0.00000 -0.00180 -0.00180 -2.91325 D6 -0.89681 -0.00002 0.00000 -0.00178 -0.00178 -0.89859 D7 -2.98849 -0.00004 0.00000 -0.00154 -0.00154 -2.99003 D8 -0.85474 -0.00005 0.00000 -0.00193 -0.00193 -0.85667 D9 1.15990 -0.00004 0.00000 -0.00191 -0.00191 1.15799 D10 1.08722 -0.00008 0.00000 -0.00043 -0.00043 1.08679 D11 -1.46655 0.00003 0.00000 0.00094 0.00094 -1.46561 D12 -0.98590 -0.00001 0.00000 0.00000 0.00000 -0.98590 D13 2.74352 0.00010 0.00000 0.00137 0.00137 2.74489 D14 -3.11238 -0.00004 0.00000 -0.00019 -0.00019 -3.11256 D15 0.61703 0.00007 0.00000 0.00118 0.00118 0.61822 D16 0.81309 0.00004 0.00000 0.00027 0.00027 0.81336 D17 2.95280 0.00002 0.00000 -0.00041 -0.00041 2.95239 D18 -1.30397 0.00002 0.00000 -0.00044 -0.00044 -1.30441 D19 -1.31512 0.00003 0.00000 0.00048 0.00048 -1.31464 D20 0.82459 0.00001 0.00000 -0.00020 -0.00020 0.82440 D21 2.85101 0.00001 0.00000 -0.00022 -0.00022 2.85078 D22 2.94391 0.00004 0.00000 0.00060 0.00060 2.94452 D23 -1.19956 0.00001 0.00000 -0.00008 -0.00008 -1.19964 D24 0.82686 0.00001 0.00000 -0.00010 -0.00010 0.82675 D25 -0.80782 0.00000 0.00000 0.00212 0.00212 -0.80570 D26 1.28211 0.00001 0.00000 0.00291 0.00291 1.28502 D27 -2.93736 0.00003 0.00000 0.00289 0.00289 -2.93447 D28 -2.95084 0.00003 0.00000 0.00293 0.00293 -2.94790 D29 -0.86091 0.00004 0.00000 0.00372 0.00372 -0.85719 D30 1.20280 0.00006 0.00000 0.00370 0.00370 1.20650 D31 1.31546 0.00003 0.00000 0.00305 0.00305 1.31852 D32 -2.87779 0.00004 0.00000 0.00384 0.00384 -2.87396 D33 -0.81408 0.00006 0.00000 0.00382 0.00382 -0.81026 D34 1.06599 -0.00010 0.00000 -0.00371 -0.00371 1.06228 D35 -1.61094 -0.00013 0.00000 -0.00177 -0.00177 -1.61270 D36 -1.00468 -0.00004 0.00000 -0.00406 -0.00407 -1.00875 D37 2.60157 -0.00006 0.00000 -0.00212 -0.00212 2.59946 D38 -3.12396 -0.00005 0.00000 -0.00406 -0.00407 -3.12803 D39 0.48230 -0.00008 0.00000 -0.00212 -0.00212 0.48018 D40 -1.32468 0.00017 0.00000 0.00329 0.00329 -1.32139 D41 1.20133 0.00004 0.00000 0.00168 0.00168 1.20302 D42 1.47261 -0.00010 0.00000 0.00131 0.00131 1.47393 D43 -2.28456 -0.00023 0.00000 -0.00029 -0.00029 -2.28485 D44 3.08256 -0.00002 0.00000 -0.00172 -0.00172 3.08084 D45 0.04626 0.00007 0.00000 0.00183 0.00184 0.04810 D46 0.38244 0.00005 0.00000 -0.00023 -0.00024 0.38220 D47 -2.65385 0.00014 0.00000 0.00331 0.00332 -2.65053 D48 -0.55841 -0.00004 0.00000 0.00507 0.00507 -0.55334 D49 2.41014 -0.00003 0.00000 0.00615 0.00615 2.41630 D50 1.55828 -0.00005 0.00000 0.00456 0.00456 1.56284 D51 -1.75636 -0.00004 0.00000 0.00565 0.00565 -1.75071 D52 -2.70245 -0.00005 0.00000 0.00392 0.00392 -2.69853 D53 0.26609 -0.00004 0.00000 0.00501 0.00501 0.27111 D54 0.85362 0.00001 0.00000 -0.00373 -0.00373 0.84989 D55 -1.26554 0.00002 0.00000 -0.00351 -0.00351 -1.26905 D56 2.98872 0.00002 0.00000 -0.00364 -0.00364 2.98508 D57 -1.24892 -0.00003 0.00000 -0.00382 -0.00382 -1.25275 D58 2.91511 -0.00002 0.00000 -0.00361 -0.00360 2.91150 D59 0.88618 -0.00002 0.00000 -0.00374 -0.00374 0.88244 D60 3.01307 0.00000 0.00000 -0.00317 -0.00317 3.00990 D61 0.89391 0.00001 0.00000 -0.00295 -0.00295 0.89096 D62 -1.13501 0.00001 0.00000 -0.00308 -0.00309 -1.13810 D63 -2.61237 -0.00001 0.00000 0.00276 0.00276 -2.60961 D64 0.43026 -0.00011 0.00000 -0.00027 -0.00027 0.42999 D65 0.71602 -0.00004 0.00000 0.00126 0.00126 0.71727 D66 -2.52454 -0.00014 0.00000 -0.00177 -0.00177 -2.52631 D67 2.47334 -0.00001 0.00000 -0.01132 -0.01131 2.46202 D68 -1.69130 0.00000 0.00000 -0.01239 -0.01239 -1.70370 D69 0.33840 -0.00008 0.00000 -0.01255 -0.01254 0.32586 D70 -0.54877 0.00004 0.00000 -0.00765 -0.00764 -0.55641 D71 1.56977 0.00004 0.00000 -0.00872 -0.00872 1.56105 D72 -2.68371 -0.00004 0.00000 -0.00887 -0.00887 -2.69258 D73 0.82379 0.00010 0.00000 0.01026 0.01026 0.83405 D74 2.95716 0.00006 0.00000 0.01032 0.01032 2.96748 D75 -1.29524 0.00007 0.00000 0.01104 0.01104 -1.28420 D76 -1.28215 0.00004 0.00000 0.01092 0.01092 -1.27123 D77 0.85122 0.00000 0.00000 0.01098 0.01098 0.86220 D78 2.88200 0.00001 0.00000 0.01170 0.01170 2.89371 D79 2.96742 0.00008 0.00000 0.01106 0.01106 2.97848 D80 -1.18239 0.00004 0.00000 0.01112 0.01112 -1.17128 D81 0.84839 0.00005 0.00000 0.01184 0.01184 0.86023 D82 -1.01991 0.00000 0.00000 -0.00379 -0.00378 -1.02370 D83 1.09637 -0.00003 0.00000 -0.00411 -0.00411 1.09226 D84 3.12979 -0.00002 0.00000 -0.00388 -0.00387 3.12592 D85 3.13077 0.00001 0.00000 -0.00379 -0.00379 3.12698 D86 -1.03614 -0.00002 0.00000 -0.00411 -0.00411 -1.04025 D87 0.99729 0.00000 0.00000 -0.00388 -0.00387 0.99341 D88 1.09656 -0.00001 0.00000 -0.00459 -0.00459 1.09197 D89 -3.07034 -0.00003 0.00000 -0.00491 -0.00491 -3.07526 D90 -1.03692 -0.00002 0.00000 -0.00468 -0.00468 -1.04159 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.029263 0.001800 NO RMS Displacement 0.005486 0.001200 NO Predicted change in Energy=-7.610194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.675654 -1.341559 -0.413090 2 6 0 2.825897 -0.327613 -0.728334 3 6 0 2.469889 1.158483 -0.484846 4 6 0 1.760031 1.453821 0.877182 5 6 0 0.722798 0.399410 0.953838 6 6 0 1.235001 -0.941363 0.957200 7 1 0 3.389831 1.765512 -0.545381 8 1 0 3.704790 -0.593052 -0.111873 9 1 0 3.129510 -0.456581 -1.782071 10 1 0 0.876643 -1.251993 -1.171287 11 1 0 2.049629 -2.376833 -0.460921 12 1 0 2.483393 1.383919 1.710680 13 1 0 1.352291 2.477629 0.889180 14 1 0 1.789361 -1.334615 1.795711 15 1 0 1.805880 1.503545 -1.300079 16 6 0 -2.159290 -1.552831 -0.039938 17 6 0 -1.084387 -0.968022 0.822885 18 6 0 -0.615803 0.330537 0.571800 19 6 0 -1.431935 1.369487 -0.126217 20 6 0 -2.370417 0.722613 -1.159007 21 6 0 -3.125097 -0.473255 -0.560134 22 1 0 -0.833441 -1.530727 1.715552 23 1 0 -1.679259 -2.073524 -0.896643 24 1 0 -2.728609 -2.331266 0.503486 25 1 0 -2.021983 1.931187 0.627469 26 1 0 -0.780129 2.114963 -0.621239 27 1 0 -3.088899 1.472595 -1.536717 28 1 0 -1.779593 0.389116 -2.033864 29 1 0 -3.768583 -0.126915 0.271730 30 1 0 -3.803173 -0.909367 -1.316083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565415 0.000000 3 C 2.624151 1.547420 0.000000 4 C 3.079947 2.624359 1.564047 0.000000 5 C 2.409855 2.789497 2.387118 1.481050 0.000000 6 C 1.493997 2.397637 2.830866 2.453358 1.435283 7 H 3.551027 2.175469 1.103831 2.185654 3.350665 8 H 2.183664 1.105864 2.175308 2.991656 3.318584 9 H 2.184259 1.104162 2.174011 3.549187 3.743017 10 H 1.105125 2.202334 2.969853 3.506854 2.695729 11 H 1.101788 2.207579 3.560288 4.067959 3.386672 12 H 3.548390 2.999240 2.207111 1.105829 2.154475 13 H 4.048045 3.557703 2.208420 1.102079 2.172426 14 H 2.211737 2.908481 3.446679 2.935971 2.202986 15 H 2.983006 2.172664 1.106608 2.178311 2.733555 16 C 3.858844 5.179492 5.383165 5.024156 3.620120 17 C 3.047128 4.255199 4.343392 3.736172 2.270008 18 C 3.002780 3.737487 3.365040 2.645678 1.393754 19 C 4.133906 4.622968 3.923948 3.347024 2.598161 20 C 4.603030 5.318847 4.906428 4.662760 3.759861 21 C 4.880859 5.955151 5.828559 5.444627 4.226103 22 H 3.295825 4.561888 4.794329 4.041843 2.593746 23 H 3.467714 4.834560 5.275498 5.236156 3.912744 24 H 4.606210 6.031960 6.338733 5.883402 4.423982 25 H 5.046400 5.517456 4.691613 3.820192 3.160171 26 H 4.245202 4.356727 3.390586 3.022381 2.771782 27 H 5.646500 6.235306 5.666147 5.416583 4.677993 28 H 4.190570 4.840315 4.587971 4.704968 3.897234 29 H 5.619970 6.672899 6.414296 5.781944 4.573270 30 H 5.569536 6.680453 6.657197 6.429954 5.229709 6 7 8 9 10 6 C 0.000000 7 H 3.772031 0.000000 8 H 2.713687 2.418667 0.000000 9 H 3.365677 2.556338 1.771759 0.000000 10 H 2.180681 3.976582 3.091113 2.465997 0.000000 11 H 2.176065 4.354572 2.458306 2.568841 1.773634 12 H 2.744659 2.461108 2.953291 4.000527 4.223199 13 H 3.421680 2.591650 3.995678 4.347836 4.287405 14 H 1.079380 4.201547 2.803152 3.920135 3.105311 15 H 3.376209 1.774007 3.068129 2.413795 2.910852 16 C 3.590179 6.485339 5.942540 5.675226 3.253820 17 C 2.323427 5.418762 4.893934 4.980390 2.811227 18 C 2.278539 4.399131 4.470789 4.493065 2.787499 19 C 3.691392 4.856127 5.498883 5.184897 3.646076 20 C 4.499577 5.885969 6.303618 5.659319 3.800345 21 C 4.640246 6.888873 6.845630 6.372873 4.122361 22 H 2.280549 5.814898 4.981392 5.393712 3.366886 23 H 3.634754 6.368458 5.638763 5.150024 2.698700 24 H 4.224677 7.437676 6.692435 6.561689 4.119167 25 H 4.355251 5.539924 6.301932 6.168079 4.665854 26 H 3.986646 4.185264 5.263772 4.821374 3.792603 27 H 5.544630 6.560677 7.242326 6.515407 4.825189 28 H 4.450216 5.552747 5.893825 4.987775 3.239270 29 H 5.115570 7.449285 7.497716 7.204892 4.992617 30 H 5.527390 7.712864 7.610499 6.963063 4.694576 11 12 13 14 15 11 H 0.000000 12 H 4.364316 0.000000 13 H 5.086733 1.774952 0.000000 14 H 2.499269 2.807016 3.942845 0.000000 15 H 3.977554 3.088366 2.438737 4.199921 0.000000 16 C 4.309431 5.765732 5.425778 4.359939 5.162554 17 C 3.668100 4.364500 4.220699 3.056012 4.355371 18 C 3.937117 3.465787 2.929869 3.171041 3.277870 19 C 5.125254 4.324834 3.164004 4.624146 3.446646 20 C 5.443408 5.677314 4.597141 5.501482 4.251024 21 C 5.514638 6.329364 5.554748 5.517594 5.363747 22 H 3.710124 4.415493 4.639745 2.631346 5.026615 23 H 3.766491 6.006640 5.752604 4.452649 5.010427 24 H 4.874804 6.513439 6.318858 4.803667 6.206465 25 H 6.026744 4.665968 3.428238 5.153309 4.307070 26 H 5.311258 4.077112 2.638201 4.933914 2.742644 27 H 6.509984 6.450107 5.159383 6.540865 4.900593 28 H 4.978711 5.760581 4.766001 5.511291 3.825703 29 H 6.280963 6.590934 5.778256 5.888277 6.016944 30 H 6.094263 7.344479 6.550857 6.414089 6.106052 16 17 18 19 20 16 C 0.000000 17 C 1.497291 0.000000 18 C 2.510707 1.403163 0.000000 19 C 3.012712 2.546671 1.494228 0.000000 20 C 2.544512 2.905170 2.495614 1.538132 0.000000 21 C 1.539114 2.514365 2.867736 2.539838 1.535673 22 H 2.200024 1.084650 2.195413 3.487342 3.962692 23 H 1.111528 2.129033 3.011108 3.536814 2.892216 24 H 1.106975 2.159611 3.399089 3.971582 3.495477 25 H 3.550024 3.053307 2.131319 1.109822 2.184846 26 H 3.961402 3.418019 2.152794 1.107082 2.181020 27 H 3.501104 3.942385 3.444756 2.178456 1.105149 28 H 2.809105 3.238232 2.854352 2.172812 1.107098 29 H 2.172602 2.866382 3.199895 2.803124 2.173379 30 H 2.178290 3.459830 3.906506 3.497389 2.177343 21 22 23 24 25 21 C 0.000000 22 H 3.398335 0.000000 23 H 2.182784 2.798856 0.000000 24 H 2.177314 2.387808 1.768595 0.000000 25 H 2.899758 3.818561 4.298614 4.322406 0.000000 26 H 3.493061 4.330645 4.292750 4.983024 1.770662 27 H 2.177465 4.968328 3.869333 4.331466 2.456077 28 H 2.173923 4.317305 2.714394 3.839174 3.085357 29 H 1.107260 3.559546 3.085394 2.448351 2.722673 30 H 1.105188 4.289080 2.458089 2.547021 3.875407 26 27 28 29 30 26 H 0.000000 27 H 2.565376 0.000000 28 H 2.443969 1.770695 0.000000 29 H 3.841128 2.508163 3.088386 0.000000 30 H 4.332225 2.496520 2.509211 1.770474 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 1.500792 -1.437816 -0.667733 2 6 0 2.722338 -0.511742 -0.985122 3 6 0 2.539516 0.970393 -0.579707 4 6 0 1.966561 1.196879 0.857885 5 6 0 0.835290 0.243372 0.925413 6 6 0 1.206239 -1.133842 0.765049 7 1 0 3.509789 1.490270 -0.661804 8 1 0 3.612661 -0.918635 -0.470634 9 1 0 2.932205 -0.565043 -2.067845 10 1 0 0.661184 -1.198844 -1.345415 11 1 0 1.762133 -2.494239 -0.839805 12 1 0 2.738723 0.977192 1.618385 13 1 0 1.667895 2.248664 0.996181 14 1 0 1.777993 -1.658286 1.515460 15 1 0 1.855779 1.455235 -1.302212 16 6 0 -2.297357 -1.319339 0.003607 17 6 0 -1.107214 -0.926719 0.822929 18 6 0 -0.527935 0.339777 0.651781 19 6 0 -1.282782 1.514972 0.120895 20 6 0 -2.356556 1.064571 -0.884092 21 6 0 -3.183336 -0.107111 -0.334650 22 1 0 -0.849788 -1.595514 1.637123 23 1 0 -1.938028 -1.796774 -0.933640 24 1 0 -2.901600 -2.089670 0.520206 25 1 0 -1.754679 2.053583 0.968785 26 1 0 -0.596505 2.240070 -0.357527 27 1 0 -3.020410 1.912823 -1.131316 28 1 0 -1.869486 0.763832 -1.831713 29 1 0 -3.724517 0.215570 0.575858 30 1 0 -3.956681 -0.400604 -1.067616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7428719 0.6596226 0.5867836 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 416.0127023412 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000105 0.000227 0.000297 Ang= 0.04 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) = 0.879337726125E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 1.0020 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 0.000000761 -0.000032553 0.000037275 2 6 -0.000002732 -0.000010562 -0.000007111 3 6 -0.000021930 -0.000018159 -0.000022473 4 6 -0.000085868 0.000041451 0.000076871 5 6 0.000304145 -0.000332096 -0.000109380 6 6 -0.000064638 0.000072660 0.000029374 7 1 0.000010895 -0.000014316 0.000002945 8 1 -0.000021035 0.000016319 0.000039746 9 1 0.000032375 -0.000021089 0.000012535 10 1 -0.000030227 0.000069027 0.000010468 11 1 -0.000045367 -0.000015659 -0.000042733 12 1 -0.000005671 0.000048003 0.000014427 13 1 -0.000087191 -0.000019988 -0.000046260 14 1 0.000130708 0.000095086 -0.000013882 15 1 0.000000405 0.000019322 0.000005283 16 6 -0.000043196 0.000010404 0.000004290 17 6 0.000042314 0.000228146 -0.000089514 18 6 -0.000344328 -0.000135421 0.000164748 19 6 0.000151359 0.000023498 -0.000102699 20 6 -0.000034863 0.000020961 -0.000016169 21 6 -0.000018730 -0.000009192 0.000035160 22 1 0.000043310 -0.000017306 -0.000028428 23 1 0.000019489 0.000000634 -0.000001709 24 1 0.000004352 -0.000016249 -0.000013049 25 1 0.000010066 -0.000012686 0.000014887 26 1 0.000024218 0.000020609 0.000036520 27 1 0.000012647 -0.000003490 -0.000032593 28 1 0.000019387 -0.000017326 0.000017629 29 1 0.000018248 0.000002490 0.000012739 30 1 -0.000018902 0.000007483 0.000011101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344328 RMS 0.000079791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372412 RMS 0.000057386 Search for a saddle point. Step number 31 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05816 0.00041 0.00229 0.00359 0.00786 Eigenvalues --- 0.01140 0.01362 0.01418 0.01859 0.02139 Eigenvalues --- 0.02573 0.02877 0.03093 0.03099 0.03125 Eigenvalues --- 0.03140 0.03319 0.03414 0.03432 0.03462 Eigenvalues --- 0.03589 0.03880 0.04486 0.04502 0.04654 Eigenvalues --- 0.04759 0.05550 0.05957 0.06142 0.06573 Eigenvalues --- 0.06634 0.06743 0.06786 0.07001 0.07167 Eigenvalues --- 0.07186 0.07247 0.07289 0.07723 0.08273 Eigenvalues --- 0.09027 0.09224 0.09521 0.09542 0.09879 Eigenvalues --- 0.11593 0.13013 0.13290 0.14042 0.14329 Eigenvalues --- 0.16238 0.16488 0.21852 0.24406 0.24476 Eigenvalues --- 0.24672 0.24937 0.25270 0.25389 0.25400 Eigenvalues --- 0.25413 0.25438 0.25457 0.25563 0.25588 Eigenvalues --- 0.26293 0.26417 0.26958 0.27043 0.27527 Eigenvalues --- 0.27540 0.30705 0.31158 0.34432 0.34471 Eigenvalues --- 0.35521 0.35797 0.38169 0.39082 0.43145 Eigenvalues --- 0.43753 0.48362 0.54793 0.61154 Eigenvectors required to have negative eigenvalues: D65 A27 A40 D42 D40 1 -0.28104 0.27457 0.26796 -0.19667 -0.19342 A25 A41 D36 D66 D34 1 -0.18862 -0.16342 0.16340 -0.16284 0.16103 RFO step: Lambda0=7.432129813D-07 Lambda=-5.59421693D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00762522 RMS(Int)= 0.00002891 Iteration 2 RMS(Cart)= 0.00003917 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95821 0.00000 0.00000 0.00006 0.00006 2.95826 R2 2.82325 -0.00005 0.00000 -0.00010 -0.00010 2.82314 R3 2.08838 0.00002 0.00000 0.00025 0.00025 2.08864 R4 2.08208 0.00000 0.00000 -0.00008 -0.00008 2.08200 R5 2.92420 0.00000 0.00000 0.00021 0.00021 2.92441 R6 2.08978 0.00000 0.00000 0.00006 0.00006 2.08984 R7 2.08656 0.00000 0.00000 -0.00005 -0.00005 2.08651 R8 2.95562 -0.00001 0.00000 0.00018 0.00018 2.95580 R9 2.08594 0.00000 0.00000 0.00001 0.00001 2.08595 R10 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 R11 2.79878 -0.00011 0.00000 -0.00043 -0.00043 2.79835 R12 2.08971 0.00000 0.00000 -0.00022 -0.00022 2.08950 R13 2.08263 0.00001 0.00000 0.00019 0.00019 2.08281 R14 2.71229 -0.00017 0.00000 -0.00066 -0.00066 2.71163 R15 2.63381 0.00010 0.00000 0.00032 0.00032 2.63413 R16 2.03973 0.00002 0.00000 0.00015 0.00015 2.03989 R17 2.82947 0.00001 0.00000 0.00021 0.00021 2.82968 R18 2.90850 0.00001 0.00000 0.00029 0.00029 2.90879 R19 2.10048 0.00001 0.00000 0.00025 0.00025 2.10073 R20 2.09188 0.00000 0.00000 0.00012 0.00012 2.09200 R21 2.65159 -0.00024 0.00000 -0.00037 -0.00037 2.65122 R22 2.04969 0.00000 0.00000 0.00014 0.00014 2.04984 R23 2.82368 -0.00006 0.00000 -0.00047 -0.00047 2.82321 R24 2.90665 0.00000 0.00000 0.00028 0.00028 2.90693 R25 2.09726 0.00000 0.00000 0.00003 0.00003 2.09729 R26 2.09208 0.00001 0.00000 -0.00035 -0.00035 2.09173 R27 2.90200 0.00004 0.00000 0.00022 0.00022 2.90222 R28 2.08843 0.00000 0.00000 -0.00028 -0.00028 2.08815 R29 2.09211 0.00000 0.00000 0.00009 0.00009 2.09220 R30 2.09242 0.00000 0.00000 -0.00005 -0.00005 2.09237 R31 2.08850 0.00000 0.00000 -0.00001 -0.00001 2.08849 A1 1.80074 -0.00001 0.00000 -0.00087 -0.00088 1.79987 A2 1.91835 0.00000 0.00000 0.00023 0.00023 1.91858 A3 1.92887 0.00002 0.00000 0.00047 0.00047 1.92934 A4 1.97611 -0.00001 0.00000 -0.00038 -0.00038 1.97573 A5 1.97320 0.00001 0.00000 0.00045 0.00045 1.97364 A6 1.86688 0.00000 0.00000 0.00012 0.00012 1.86700 A7 2.00569 -0.00003 0.00000 -0.00019 -0.00019 2.00549 A8 1.89257 0.00001 0.00000 -0.00015 -0.00015 1.89241 A9 1.89502 0.00000 0.00000 0.00031 0.00031 1.89533 A10 1.90249 0.00001 0.00000 -0.00005 -0.00005 1.90244 A11 1.90244 0.00001 0.00000 0.00011 0.00011 1.90255 A12 1.86024 0.00000 0.00000 -0.00001 -0.00001 1.86023 A13 2.00732 -0.00001 0.00000 0.00042 0.00042 2.00774 A14 1.90474 0.00002 0.00000 -0.00016 -0.00016 1.90458 A15 1.89821 -0.00001 0.00000 -0.00005 -0.00005 1.89816 A16 1.89881 -0.00001 0.00000 -0.00002 -0.00002 1.89879 A17 1.88633 0.00001 0.00000 -0.00024 -0.00024 1.88610 A18 1.86314 0.00000 0.00000 0.00002 0.00002 1.86316 A19 1.80133 -0.00002 0.00000 -0.00045 -0.00045 1.80087 A20 1.92576 0.00000 0.00000 0.00071 0.00071 1.92647 A21 1.93137 0.00003 0.00000 -0.00037 -0.00037 1.93100 A22 1.95422 0.00002 0.00000 0.00083 0.00083 1.95505 A23 1.98417 -0.00003 0.00000 -0.00096 -0.00096 1.98321 A24 1.86767 0.00001 0.00000 0.00026 0.00026 1.86793 A25 1.99901 0.00007 0.00000 0.00175 0.00175 2.00076 A26 2.33729 -0.00037 0.00000 -0.00088 -0.00088 2.33641 A27 1.87258 0.00029 0.00000 0.00009 0.00009 1.87267 A28 1.93193 0.00001 0.00000 -0.00140 -0.00140 1.93053 A29 2.05267 0.00001 0.00000 0.00019 0.00019 2.05286 A30 2.12403 -0.00003 0.00000 -0.00008 -0.00008 2.12395 A31 1.95119 0.00000 0.00000 0.00156 0.00154 1.95274 A32 1.89344 0.00000 0.00000 -0.00092 -0.00091 1.89253 A33 1.94012 -0.00001 0.00000 -0.00034 -0.00033 1.93979 A34 1.91674 0.00000 0.00000 0.00045 0.00045 1.91719 A35 1.91393 0.00002 0.00000 -0.00062 -0.00062 1.91331 A36 1.84529 0.00000 0.00000 -0.00022 -0.00022 1.84507 A37 2.09219 0.00000 0.00000 0.00035 0.00033 2.09252 A38 2.02386 0.00001 0.00000 -0.00097 -0.00097 2.02289 A39 2.15331 0.00000 0.00000 0.00083 0.00084 2.15415 A40 1.89380 0.00022 0.00000 -0.00110 -0.00109 1.89271 A41 2.23733 -0.00030 0.00000 -0.00014 -0.00013 2.23719 A42 2.14679 0.00008 0.00000 0.00085 0.00083 2.14762 A43 1.93318 -0.00001 0.00000 -0.00356 -0.00358 1.92960 A44 1.90187 -0.00001 0.00000 0.00040 0.00040 1.90227 A45 1.93425 -0.00002 0.00000 0.00137 0.00138 1.93563 A46 1.92245 0.00000 0.00000 0.00010 0.00011 1.92256 A47 1.92004 0.00005 0.00000 0.00165 0.00166 1.92169 A48 1.85029 -0.00001 0.00000 0.00021 0.00021 1.85050 A49 1.94496 -0.00003 0.00000 -0.00179 -0.00181 1.94315 A50 1.91851 0.00001 0.00000 0.00098 0.00099 1.91950 A51 1.90887 0.00001 0.00000 -0.00013 -0.00013 1.90875 A52 1.92011 0.00002 0.00000 0.00101 0.00102 1.92113 A53 1.91330 0.00000 0.00000 -0.00020 -0.00020 1.91310 A54 1.85594 -0.00001 0.00000 0.00022 0.00022 1.85616 A55 1.94942 -0.00004 0.00000 0.00081 0.00079 1.95022 A56 1.90727 0.00001 0.00000 -0.00025 -0.00025 1.90702 A57 1.91707 0.00001 0.00000 -0.00022 -0.00021 1.91686 A58 1.91240 0.00002 0.00000 -0.00020 -0.00019 1.91221 A59 1.91990 0.00000 0.00000 -0.00015 -0.00014 1.91976 A60 1.85537 -0.00001 0.00000 -0.00004 -0.00004 1.85532 D1 -0.87584 -0.00002 0.00000 -0.00231 -0.00231 -0.87815 D2 1.25752 -0.00002 0.00000 -0.00263 -0.00263 1.25490 D3 -3.01100 -0.00001 0.00000 -0.00256 -0.00256 -3.01356 D4 1.23657 -0.00004 0.00000 -0.00314 -0.00314 1.23343 D5 -2.91325 -0.00003 0.00000 -0.00345 -0.00346 -2.91671 D6 -0.89859 -0.00003 0.00000 -0.00338 -0.00338 -0.90198 D7 -2.99003 -0.00003 0.00000 -0.00256 -0.00256 -2.99260 D8 -0.85667 -0.00003 0.00000 -0.00288 -0.00288 -0.85955 D9 1.15799 -0.00002 0.00000 -0.00281 -0.00281 1.15518 D10 1.08679 0.00000 0.00000 0.00195 0.00195 1.08874 D11 -1.46561 0.00003 0.00000 0.00393 0.00393 -1.46168 D12 -0.98590 0.00001 0.00000 0.00241 0.00241 -0.98349 D13 2.74489 0.00005 0.00000 0.00439 0.00439 2.74928 D14 -3.11256 0.00002 0.00000 0.00219 0.00219 -3.11037 D15 0.61822 0.00005 0.00000 0.00418 0.00418 0.62239 D16 0.81336 0.00002 0.00000 -0.00006 -0.00006 0.81330 D17 2.95239 0.00001 0.00000 0.00008 0.00008 2.95247 D18 -1.30441 0.00002 0.00000 0.00000 0.00000 -1.30441 D19 -1.31464 0.00002 0.00000 0.00031 0.00031 -1.31433 D20 0.82440 0.00001 0.00000 0.00046 0.00046 0.82485 D21 2.85078 0.00002 0.00000 0.00037 0.00037 2.85115 D22 2.94452 0.00001 0.00000 0.00029 0.00029 2.94481 D23 -1.19964 0.00000 0.00000 0.00044 0.00044 -1.19920 D24 0.82675 0.00001 0.00000 0.00035 0.00035 0.82710 D25 -0.80570 0.00001 0.00000 0.00266 0.00266 -0.80303 D26 1.28502 0.00002 0.00000 0.00372 0.00372 1.28874 D27 -2.93447 0.00005 0.00000 0.00426 0.00426 -2.93021 D28 -2.94790 0.00001 0.00000 0.00259 0.00259 -2.94531 D29 -0.85719 0.00002 0.00000 0.00365 0.00365 -0.85354 D30 1.20650 0.00004 0.00000 0.00419 0.00419 1.21069 D31 1.31852 0.00001 0.00000 0.00270 0.00270 1.32122 D32 -2.87396 0.00001 0.00000 0.00376 0.00376 -2.87019 D33 -0.81026 0.00004 0.00000 0.00430 0.00430 -0.80596 D34 1.06228 0.00000 0.00000 -0.00137 -0.00137 1.06091 D35 -1.61270 -0.00007 0.00000 -0.00439 -0.00439 -1.61709 D36 -1.00875 0.00001 0.00000 -0.00235 -0.00235 -1.01110 D37 2.59946 -0.00007 0.00000 -0.00537 -0.00537 2.59409 D38 -3.12803 0.00001 0.00000 -0.00261 -0.00261 -3.13064 D39 0.48018 -0.00007 0.00000 -0.00563 -0.00563 0.47455 D40 -1.32139 -0.00001 0.00000 -0.00112 -0.00112 -1.32251 D41 1.20302 -0.00003 0.00000 -0.00312 -0.00312 1.19989 D42 1.47393 -0.00012 0.00000 0.00073 0.00073 1.47465 D43 -2.28485 -0.00014 0.00000 -0.00128 -0.00128 -2.28613 D44 3.08084 0.00000 0.00000 0.00189 0.00189 3.08273 D45 0.04810 0.00002 0.00000 0.00581 0.00581 0.05391 D46 0.38220 -0.00004 0.00000 -0.00132 -0.00132 0.38089 D47 -2.65053 -0.00002 0.00000 0.00260 0.00260 -2.64793 D48 -0.55334 0.00002 0.00000 0.01078 0.01078 -0.54256 D49 2.41630 0.00002 0.00000 0.01212 0.01212 2.42841 D50 1.56284 0.00001 0.00000 0.01171 0.01171 1.57455 D51 -1.75071 0.00001 0.00000 0.01305 0.01304 -1.73767 D52 -2.69853 0.00000 0.00000 0.01071 0.01071 -2.68782 D53 0.27111 0.00000 0.00000 0.01205 0.01205 0.28316 D54 0.84989 0.00002 0.00000 -0.00802 -0.00802 0.84187 D55 -1.26905 0.00001 0.00000 -0.00813 -0.00813 -1.27717 D56 2.98508 0.00000 0.00000 -0.00781 -0.00781 2.97726 D57 -1.25275 0.00002 0.00000 -0.00818 -0.00818 -1.26093 D58 2.91150 0.00001 0.00000 -0.00829 -0.00829 2.90321 D59 0.88244 0.00001 0.00000 -0.00798 -0.00798 0.87447 D60 3.00990 0.00002 0.00000 -0.00781 -0.00782 3.00208 D61 0.89096 0.00001 0.00000 -0.00793 -0.00793 0.88304 D62 -1.13810 0.00001 0.00000 -0.00761 -0.00761 -1.14571 D63 -2.60961 -0.00001 0.00000 0.00229 0.00229 -2.60731 D64 0.42999 -0.00005 0.00000 -0.00145 -0.00145 0.42854 D65 0.71727 -0.00001 0.00000 0.00104 0.00104 0.71832 D66 -2.52631 -0.00005 0.00000 -0.00270 -0.00270 -2.52901 D67 2.46202 0.00002 0.00000 -0.01402 -0.01402 2.44800 D68 -1.70370 0.00000 0.00000 -0.01588 -0.01589 -1.71958 D69 0.32586 -0.00003 0.00000 -0.01461 -0.01461 0.31125 D70 -0.55641 0.00003 0.00000 -0.00947 -0.00946 -0.56588 D71 1.56105 0.00002 0.00000 -0.01133 -0.01133 1.54972 D72 -2.69258 -0.00001 0.00000 -0.01005 -0.01005 -2.70263 D73 0.83405 -0.00002 0.00000 0.01056 0.01056 0.84461 D74 2.96748 0.00000 0.00000 0.01132 0.01132 2.97879 D75 -1.28420 0.00000 0.00000 0.01207 0.01207 -1.27213 D76 -1.27123 0.00001 0.00000 0.01231 0.01231 -1.25892 D77 0.86220 0.00002 0.00000 0.01307 0.01307 0.87527 D78 2.89371 0.00002 0.00000 0.01382 0.01382 2.90753 D79 2.97848 -0.00001 0.00000 0.01102 0.01101 2.98949 D80 -1.17128 0.00000 0.00000 0.01177 0.01177 -1.15951 D81 0.86023 0.00000 0.00000 0.01252 0.01252 0.87275 D82 -1.02370 -0.00001 0.00000 -0.00295 -0.00294 -1.02664 D83 1.09226 -0.00001 0.00000 -0.00286 -0.00286 1.08940 D84 3.12592 0.00000 0.00000 -0.00311 -0.00311 3.12281 D85 3.12698 -0.00002 0.00000 -0.00368 -0.00368 3.12330 D86 -1.04025 -0.00001 0.00000 -0.00360 -0.00360 -1.04385 D87 0.99341 -0.00001 0.00000 -0.00385 -0.00385 0.98957 D88 1.09197 -0.00002 0.00000 -0.00442 -0.00442 1.08755 D89 -3.07526 -0.00002 0.00000 -0.00433 -0.00434 -3.07959 D90 -1.04159 -0.00001 0.00000 -0.00458 -0.00459 -1.04618 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.038588 0.001800 NO RMS Displacement 0.007631 0.001200 NO Predicted change in Energy=-2.438713D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.669937 -1.339757 -0.417390 2 6 0 2.821690 -0.327254 -0.731913 3 6 0 2.468101 1.159089 -0.485702 4 6 0 1.759558 1.453910 0.877233 5 6 0 0.723414 0.398786 0.954373 6 6 0 1.234160 -0.942171 0.955159 7 1 0 3.389008 1.764685 -0.546046 8 1 0 3.700428 -0.595105 -0.116216 9 1 0 3.124681 -0.454998 -1.785949 10 1 0 0.868798 -1.245548 -1.172968 11 1 0 2.041007 -2.375818 -0.469589 12 1 0 2.483488 1.385635 1.710220 13 1 0 1.349897 2.477061 0.888775 14 1 0 1.792104 -1.336037 1.791105 15 1 0 1.804017 1.506451 -1.299897 16 6 0 -2.160037 -1.552635 -0.033376 17 6 0 -1.083942 -0.967317 0.827811 18 6 0 -0.616763 0.331582 0.576974 19 6 0 -1.433111 1.370617 -0.120130 20 6 0 -2.360086 0.720400 -1.161400 21 6 0 -3.120222 -0.473269 -0.564746 22 1 0 -0.830609 -1.531731 1.718816 23 1 0 -1.679818 -2.082631 -0.884420 24 1 0 -2.734520 -2.324155 0.514585 25 1 0 -2.032210 1.924168 0.632466 26 1 0 -0.782987 2.122905 -0.606565 27 1 0 -3.074135 1.468495 -1.550643 28 1 0 -1.759173 0.382792 -2.027827 29 1 0 -3.769922 -0.123804 0.260922 30 1 0 -3.792748 -0.911045 -1.324674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565446 0.000000 3 C 2.624111 1.547534 0.000000 4 C 3.080365 2.624885 1.564142 0.000000 5 C 2.408354 2.788093 2.386589 1.480822 0.000000 6 C 1.493943 2.396787 2.830898 2.454245 1.434931 7 H 3.550960 2.175456 1.103838 2.185728 3.349975 8 H 2.183599 1.105896 2.175395 2.992052 3.316111 9 H 2.184498 1.104134 2.174170 3.549651 3.742244 10 H 1.105259 2.202631 2.968565 3.504832 2.692684 11 H 1.101745 2.207916 3.560651 4.069392 3.385579 12 H 3.551950 3.002063 2.207630 1.105714 2.154771 13 H 4.046800 3.557666 2.208306 1.102177 2.171639 14 H 2.211874 2.905738 3.444775 2.935988 2.202687 15 H 2.982900 2.172726 1.106608 2.178217 2.734293 16 C 3.855060 5.177560 5.383095 5.023122 3.619113 17 C 3.045174 4.253984 4.343262 3.735007 2.269094 18 C 3.001854 3.737675 3.366070 2.645123 1.393922 19 C 4.130786 4.621729 3.924008 3.345864 2.598002 20 C 4.586816 5.304040 4.894936 4.654624 3.753385 21 C 4.870127 5.946057 5.822387 5.441101 4.223948 22 H 3.294383 4.560277 4.793943 4.041198 2.593502 23 H 3.462778 4.834064 5.279484 5.238306 3.913324 24 H 4.608347 6.034306 6.340412 5.882349 4.423249 25 H 5.045918 5.521846 4.699834 3.828650 3.166051 26 H 4.247664 4.360354 3.393099 3.018898 2.770985 27 H 5.628211 6.217378 5.652097 5.409194 4.673409 28 H 4.161668 4.813301 4.566249 4.687018 3.880336 29 H 5.615222 6.669068 6.412191 5.783094 4.576466 30 H 5.554087 6.666556 6.647372 6.424135 5.225460 6 7 8 9 10 6 C 0.000000 7 H 3.771480 0.000000 8 H 2.711232 2.418749 0.000000 9 H 3.365275 2.556212 1.771757 0.000000 10 H 2.180471 3.975675 3.091590 2.467736 0.000000 11 H 2.176293 4.355080 2.459571 2.568405 1.773789 12 H 2.747657 2.460565 2.956373 4.002780 4.224112 13 H 3.421835 2.593099 3.996649 4.347525 4.282529 14 H 1.079462 4.198435 2.797956 3.917564 3.105868 15 H 3.377242 1.774027 3.068226 2.414059 2.909337 16 C 3.587540 6.485318 5.938752 5.674907 3.250664 17 C 2.321733 5.418358 4.890800 4.980634 2.809576 18 C 2.278461 4.400132 4.469608 4.494498 2.785054 19 C 3.690470 4.856905 5.497026 5.184717 3.640271 20 C 4.490275 5.875480 6.289101 5.643960 3.780314 21 C 4.635798 6.883231 6.836468 6.363213 4.108361 22 H 2.279040 5.813874 4.977439 5.393241 3.366348 23 H 3.629871 6.372545 5.634706 5.152198 2.698038 24 H 4.225447 7.439164 6.692988 6.566311 4.122515 25 H 4.357660 5.550129 6.306377 6.172737 4.660744 26 H 3.987800 4.187783 5.265836 4.827670 3.794163 27 H 5.536403 6.547454 7.225699 6.494652 4.801602 28 H 4.428744 5.532547 5.866667 4.961091 3.207570 29 H 5.117863 7.447675 7.494697 7.199647 4.983179 30 H 5.519820 7.703468 7.596570 6.947775 4.675994 11 12 13 14 15 11 H 0.000000 12 H 4.369884 0.000000 13 H 5.086573 1.775108 0.000000 14 H 2.500767 2.809280 3.943281 0.000000 15 H 3.977133 3.088216 2.436923 4.199306 0.000000 16 C 4.303101 5.765057 5.422957 4.358333 5.164863 17 C 3.665027 4.363666 4.217942 3.055410 4.357404 18 C 3.935613 3.465087 2.927124 3.171389 3.280722 19 C 5.121269 4.323211 3.160260 4.623939 3.448086 20 C 5.425383 5.670004 4.588360 5.494261 4.239906 21 C 5.501548 6.327129 5.549698 5.515918 5.357973 22 H 3.707799 4.415239 4.638318 2.630997 5.028362 23 H 3.755340 6.007839 5.754493 4.446355 5.019087 24 H 4.876159 6.513040 6.314599 4.805851 6.210009 25 H 6.024575 4.673660 3.436573 5.157205 4.315686 26 H 5.313399 4.071967 2.628814 4.933984 2.748329 27 H 6.489383 6.444165 5.151701 6.535515 4.884739 28 H 4.947666 5.742722 4.749616 5.490918 3.806418 29 H 6.274720 6.594240 5.776785 5.894668 6.013542 30 H 6.075313 7.340058 6.544114 6.409311 6.096612 16 17 18 19 20 16 C 0.000000 17 C 1.497405 0.000000 18 C 2.510876 1.402966 0.000000 19 C 3.013529 2.546851 1.493979 0.000000 20 C 2.545417 2.904117 2.492449 1.538281 0.000000 21 C 1.539267 2.515897 2.866814 2.538493 1.535790 22 H 2.199544 1.084727 2.195784 3.488318 3.963211 23 H 1.111657 2.128550 3.015656 3.545409 2.897666 24 H 1.107039 2.159520 3.397312 3.968359 3.495490 25 H 3.542294 3.049272 2.131408 1.109837 2.185066 26 H 3.966662 3.420158 2.153423 1.106895 2.182224 27 H 3.502129 3.943487 3.443545 2.179199 1.104999 28 H 2.807918 3.230077 2.844769 2.172884 1.107145 29 H 2.172533 2.871823 3.201512 2.799854 2.173320 30 H 2.178264 3.460345 3.904775 3.496398 2.177337 21 22 23 24 25 21 C 0.000000 22 H 3.402547 0.000000 23 H 2.183347 2.793114 0.000000 24 H 2.177040 2.388093 1.768601 0.000000 25 H 2.892195 3.816706 4.298786 4.307596 0.000000 26 H 3.493499 4.331977 4.309065 4.984155 1.770664 27 H 2.178203 4.972337 3.872786 4.331825 2.461546 28 H 2.173914 4.308708 2.718821 3.839626 3.086672 29 H 1.107232 3.570333 3.085020 2.444984 2.711434 30 H 1.105183 4.292127 2.455791 2.549431 3.868892 26 27 28 29 30 26 H 0.000000 27 H 2.562985 0.000000 28 H 2.449677 1.770757 0.000000 29 H 3.836927 2.510240 3.088385 0.000000 30 H 4.333497 2.495933 2.510750 1.770419 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 1.493822 -1.437049 -0.670102 2 6 0 2.717956 -0.514063 -0.986669 3 6 0 2.539084 0.968191 -0.579496 4 6 0 1.966785 1.195195 0.858378 5 6 0 0.835496 0.242066 0.925939 6 6 0 1.203423 -1.135403 0.763963 7 1 0 3.510786 1.485467 -0.661230 8 1 0 3.607061 -0.923977 -0.472403 9 1 0 2.927935 -0.566763 -2.069371 10 1 0 0.653458 -1.192932 -1.345226 11 1 0 1.750862 -2.493899 -0.845710 12 1 0 2.738927 0.976627 1.619054 13 1 0 1.667147 2.246937 0.995670 14 1 0 1.777449 -1.660828 1.512068 15 1 0 1.856561 1.455627 -1.301403 16 6 0 -2.299060 -1.317354 0.009016 17 6 0 -1.107899 -0.925094 0.827239 18 6 0 -0.528502 0.341156 0.656291 19 6 0 -1.281899 1.516937 0.125344 20 6 0 -2.345074 1.063649 -0.889791 21 6 0 -3.178798 -0.103988 -0.341906 22 1 0 -0.849630 -1.595562 1.639890 23 1 0 -1.940010 -1.805372 -0.923026 24 1 0 -2.908523 -2.079910 0.531126 25 1 0 -1.763656 2.049329 0.971634 26 1 0 -0.594882 2.247163 -0.343691 27 1 0 -3.004511 1.911331 -1.149791 28 1 0 -1.847528 0.756107 -1.829810 29 1 0 -3.726501 0.223969 0.562764 30 1 0 -3.946952 -0.398774 -1.079788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7408679 0.6607716 0.5881103 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 416.1161363981 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000154 0.000183 0.000549 Ang= 0.07 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) = 0.879344849439E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0020 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 0.000078208 -0.000089676 -0.000054527 2 6 -0.000004401 0.000003063 -0.000023575 3 6 0.000035726 -0.000008852 -0.000037043 4 6 -0.000020311 0.000066360 -0.000063397 5 6 -0.000089731 -0.000006447 0.000183383 6 6 0.000011265 -0.000045231 0.000057921 7 1 0.000004470 -0.000015651 0.000003411 8 1 -0.000017363 0.000024932 0.000021022 9 1 0.000016119 -0.000015859 0.000012381 10 1 0.000038933 0.000042524 0.000012982 11 1 -0.000023901 -0.000000924 -0.000040553 12 1 0.000012009 0.000014259 -0.000002856 13 1 -0.000017991 -0.000001969 -0.000009897 14 1 0.000074885 0.000047284 -0.000040285 15 1 0.000005209 0.000010166 0.000001150 16 6 -0.000027225 0.000054033 -0.000065231 17 6 -0.000224211 -0.000055167 -0.000111985 18 6 0.000239086 -0.000023571 0.000230413 19 6 -0.000112820 -0.000090206 -0.000096765 20 6 0.000028602 -0.000004986 0.000022605 21 6 -0.000008869 -0.000043237 -0.000010025 22 1 0.000009744 0.000061330 0.000025664 23 1 -0.000034686 0.000061169 0.000003850 24 1 0.000016114 -0.000020207 -0.000016175 25 1 0.000016585 0.000038738 -0.000028903 26 1 0.000030609 -0.000031476 -0.000016726 27 1 -0.000017602 -0.000009565 0.000019311 28 1 -0.000001034 0.000031451 -0.000004953 29 1 0.000004819 0.000008795 0.000016676 30 1 -0.000022239 -0.000001082 0.000012126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239086 RMS 0.000060660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417612 RMS 0.000058769 Search for a saddle point. Step number 32 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05388 0.00155 0.00215 0.00292 0.00776 Eigenvalues --- 0.01129 0.01365 0.01426 0.01842 0.02133 Eigenvalues --- 0.02544 0.02877 0.03093 0.03099 0.03122 Eigenvalues --- 0.03140 0.03318 0.03408 0.03430 0.03462 Eigenvalues --- 0.03585 0.03836 0.04478 0.04503 0.04654 Eigenvalues --- 0.04752 0.05550 0.05942 0.06145 0.06575 Eigenvalues --- 0.06635 0.06743 0.06787 0.07027 0.07167 Eigenvalues --- 0.07187 0.07247 0.07292 0.07725 0.08316 Eigenvalues --- 0.09008 0.09227 0.09517 0.09542 0.09855 Eigenvalues --- 0.11613 0.13048 0.13295 0.14015 0.14344 Eigenvalues --- 0.16238 0.16497 0.21285 0.24406 0.24478 Eigenvalues --- 0.24674 0.24860 0.25258 0.25389 0.25400 Eigenvalues --- 0.25411 0.25438 0.25456 0.25563 0.25584 Eigenvalues --- 0.26285 0.26395 0.26957 0.27034 0.27519 Eigenvalues --- 0.27530 0.30700 0.31122 0.34430 0.34470 Eigenvalues --- 0.35474 0.35796 0.38148 0.39079 0.43129 Eigenvalues --- 0.43758 0.48383 0.54796 0.61138 Eigenvectors required to have negative eigenvalues: A27 D65 A40 D40 A25 1 0.27405 -0.27272 0.26240 -0.20373 -0.19037 D42 D66 D34 D36 A41 1 -0.18951 -0.17270 0.16490 0.16315 -0.16205 RFO step: Lambda0=1.327770450D-06 Lambda=-1.10116020D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00791289 RMS(Int)= 0.00002863 Iteration 2 RMS(Cart)= 0.00003818 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95826 -0.00001 0.00000 -0.00011 -0.00011 2.95816 R2 2.82314 0.00012 0.00000 0.00053 0.00054 2.82368 R3 2.08864 -0.00003 0.00000 -0.00014 -0.00014 2.08850 R4 2.08200 -0.00001 0.00000 -0.00025 -0.00025 2.08175 R5 2.92441 -0.00001 0.00000 -0.00030 -0.00030 2.92412 R6 2.08984 -0.00001 0.00000 0.00007 0.00007 2.08991 R7 2.08651 -0.00001 0.00000 -0.00019 -0.00019 2.08632 R8 2.95580 0.00004 0.00000 0.00008 0.00008 2.95588 R9 2.08595 -0.00001 0.00000 -0.00012 -0.00012 2.08583 R10 2.09119 0.00000 0.00000 0.00000 0.00000 2.09118 R11 2.79835 0.00008 0.00000 0.00065 0.00065 2.79900 R12 2.08950 0.00000 0.00000 0.00004 0.00004 2.08953 R13 2.08281 0.00000 0.00000 -0.00003 -0.00003 2.08278 R14 2.71163 0.00010 0.00000 0.00054 0.00055 2.71217 R15 2.63413 0.00011 0.00000 -0.00047 -0.00047 2.63366 R16 2.03989 -0.00001 0.00000 0.00003 0.00003 2.03991 R17 2.82968 0.00007 0.00000 0.00013 0.00013 2.82981 R18 2.90879 -0.00007 0.00000 -0.00033 -0.00033 2.90846 R19 2.10073 -0.00005 0.00000 -0.00026 -0.00026 2.10047 R20 2.09200 0.00000 0.00000 -0.00024 -0.00024 2.09176 R21 2.65122 0.00006 0.00000 0.00038 0.00038 2.65161 R22 2.04984 -0.00001 0.00000 -0.00020 -0.00020 2.04963 R23 2.82321 0.00009 0.00000 0.00079 0.00079 2.82400 R24 2.90693 -0.00005 0.00000 -0.00031 -0.00031 2.90662 R25 2.09729 -0.00001 0.00000 0.00001 0.00001 2.09730 R26 2.09173 0.00000 0.00000 0.00022 0.00022 2.09195 R27 2.90222 -0.00004 0.00000 0.00002 0.00002 2.90224 R28 2.08815 0.00000 0.00000 0.00007 0.00007 2.08822 R29 2.09220 -0.00001 0.00000 -0.00007 -0.00007 2.09213 R30 2.09237 0.00001 0.00000 0.00009 0.00009 2.09246 R31 2.08849 0.00001 0.00000 -0.00016 -0.00016 2.08834 A1 1.79987 0.00000 0.00000 -0.00106 -0.00107 1.79880 A2 1.91858 -0.00002 0.00000 -0.00051 -0.00051 1.91807 A3 1.92934 0.00000 0.00000 0.00077 0.00078 1.93011 A4 1.97573 0.00001 0.00000 -0.00026 -0.00026 1.97546 A5 1.97364 0.00002 0.00000 0.00091 0.00091 1.97455 A6 1.86700 0.00000 0.00000 0.00012 0.00012 1.86713 A7 2.00549 0.00003 0.00000 -0.00162 -0.00163 2.00386 A8 1.89241 0.00000 0.00000 0.00025 0.00025 1.89266 A9 1.89533 -0.00001 0.00000 0.00069 0.00069 1.89602 A10 1.90244 -0.00003 0.00000 -0.00024 -0.00024 1.90220 A11 1.90255 0.00000 0.00000 0.00101 0.00101 1.90356 A12 1.86023 0.00001 0.00000 0.00002 0.00002 1.86025 A13 2.00774 -0.00002 0.00000 -0.00126 -0.00127 2.00647 A14 1.90458 -0.00001 0.00000 0.00048 0.00048 1.90506 A15 1.89816 0.00002 0.00000 0.00022 0.00022 1.89838 A16 1.89879 0.00001 0.00000 0.00042 0.00042 1.89921 A17 1.88610 0.00001 0.00000 0.00014 0.00014 1.88624 A18 1.86316 0.00000 0.00000 0.00008 0.00008 1.86324 A19 1.80087 0.00007 0.00000 0.00062 0.00061 1.80149 A20 1.92647 -0.00006 0.00000 -0.00035 -0.00035 1.92611 A21 1.93100 0.00001 0.00000 0.00005 0.00005 1.93105 A22 1.95505 0.00000 0.00000 -0.00017 -0.00017 1.95489 A23 1.98321 -0.00004 0.00000 -0.00008 -0.00008 1.98313 A24 1.86793 0.00001 0.00000 -0.00006 -0.00006 1.86787 A25 2.00076 -0.00008 0.00000 -0.00016 -0.00016 2.00060 A26 2.33641 -0.00025 0.00000 -0.00068 -0.00068 2.33573 A27 1.87267 0.00031 0.00000 0.00036 0.00036 1.87303 A28 1.93053 0.00004 0.00000 0.00049 0.00049 1.93102 A29 2.05286 -0.00006 0.00000 -0.00103 -0.00103 2.05183 A30 2.12395 0.00000 0.00000 -0.00054 -0.00054 2.12341 A31 1.95274 0.00004 0.00000 -0.00192 -0.00194 1.95080 A32 1.89253 0.00001 0.00000 0.00067 0.00068 1.89320 A33 1.93979 -0.00002 0.00000 0.00060 0.00061 1.94040 A34 1.91719 -0.00002 0.00000 -0.00073 -0.00072 1.91647 A35 1.91331 -0.00002 0.00000 0.00119 0.00120 1.91451 A36 1.84507 0.00001 0.00000 0.00028 0.00028 1.84535 A37 2.09252 0.00005 0.00000 -0.00069 -0.00071 2.09180 A38 2.02289 0.00002 0.00000 0.00184 0.00185 2.02475 A39 2.15415 -0.00008 0.00000 -0.00143 -0.00142 2.15272 A40 1.89271 0.00042 0.00000 0.00125 0.00126 1.89397 A41 2.23719 -0.00023 0.00000 -0.00039 -0.00038 2.23681 A42 2.14762 -0.00019 0.00000 -0.00079 -0.00080 2.14682 A43 1.92960 0.00013 0.00000 0.00286 0.00285 1.93245 A44 1.90227 -0.00001 0.00000 -0.00053 -0.00053 1.90174 A45 1.93563 -0.00008 0.00000 -0.00116 -0.00115 1.93448 A46 1.92256 -0.00006 0.00000 -0.00051 -0.00051 1.92205 A47 1.92169 -0.00002 0.00000 -0.00061 -0.00061 1.92108 A48 1.85050 0.00002 0.00000 -0.00021 -0.00021 1.85029 A49 1.94315 -0.00001 0.00000 0.00023 0.00022 1.94337 A50 1.91950 0.00001 0.00000 -0.00020 -0.00019 1.91931 A51 1.90875 -0.00001 0.00000 0.00005 0.00005 1.90880 A52 1.92113 -0.00002 0.00000 -0.00022 -0.00022 1.92091 A53 1.91310 0.00003 0.00000 0.00026 0.00026 1.91336 A54 1.85616 0.00000 0.00000 -0.00013 -0.00013 1.85603 A55 1.95022 -0.00003 0.00000 -0.00222 -0.00224 1.94797 A56 1.90702 0.00000 0.00000 0.00021 0.00021 1.90723 A57 1.91686 0.00002 0.00000 0.00094 0.00094 1.91780 A58 1.91221 0.00001 0.00000 0.00031 0.00031 1.91252 A59 1.91976 0.00001 0.00000 0.00083 0.00084 1.92060 A60 1.85532 -0.00001 0.00000 0.00005 0.00005 1.85537 D1 -0.87815 0.00001 0.00000 -0.00566 -0.00566 -0.88381 D2 1.25490 -0.00001 0.00000 -0.00690 -0.00690 1.24800 D3 -3.01356 -0.00001 0.00000 -0.00638 -0.00638 -3.01993 D4 1.23343 0.00000 0.00000 -0.00681 -0.00681 1.22661 D5 -2.91671 -0.00001 0.00000 -0.00805 -0.00805 -2.92476 D6 -0.90198 -0.00001 0.00000 -0.00753 -0.00753 -0.90951 D7 -2.99260 -0.00001 0.00000 -0.00650 -0.00650 -2.99910 D8 -0.85955 -0.00003 0.00000 -0.00774 -0.00774 -0.86729 D9 1.15518 -0.00002 0.00000 -0.00722 -0.00722 1.14796 D10 1.08874 0.00000 0.00000 0.00197 0.00196 1.09070 D11 -1.46168 0.00003 0.00000 0.00373 0.00373 -1.45795 D12 -0.98349 0.00002 0.00000 0.00336 0.00336 -0.98013 D13 2.74928 0.00005 0.00000 0.00512 0.00512 2.75440 D14 -3.11037 0.00000 0.00000 0.00270 0.00269 -3.10768 D15 0.62239 0.00003 0.00000 0.00446 0.00446 0.62686 D16 0.81330 0.00001 0.00000 0.00655 0.00655 0.81985 D17 2.95247 -0.00001 0.00000 0.00658 0.00658 2.95905 D18 -1.30441 0.00000 0.00000 0.00706 0.00706 -1.29735 D19 -1.31433 0.00001 0.00000 0.00754 0.00754 -1.30679 D20 0.82485 0.00000 0.00000 0.00756 0.00756 0.83242 D21 2.85115 0.00000 0.00000 0.00804 0.00805 2.85920 D22 2.94481 0.00002 0.00000 0.00709 0.00709 2.95189 D23 -1.19920 0.00000 0.00000 0.00712 0.00711 -1.19209 D24 0.82710 0.00000 0.00000 0.00760 0.00760 0.83470 D25 -0.80303 -0.00002 0.00000 -0.00293 -0.00293 -0.80596 D26 1.28874 -0.00001 0.00000 -0.00295 -0.00295 1.28579 D27 -2.93021 -0.00002 0.00000 -0.00322 -0.00322 -2.93343 D28 -2.94531 0.00000 0.00000 -0.00299 -0.00299 -2.94830 D29 -0.85354 0.00002 0.00000 -0.00301 -0.00301 -0.85655 D30 1.21069 0.00000 0.00000 -0.00328 -0.00328 1.20741 D31 1.32122 0.00000 0.00000 -0.00338 -0.00338 1.31784 D32 -2.87019 0.00001 0.00000 -0.00340 -0.00340 -2.87360 D33 -0.80596 0.00000 0.00000 -0.00367 -0.00367 -0.80963 D34 1.06091 -0.00005 0.00000 -0.00186 -0.00186 1.05905 D35 -1.61709 -0.00006 0.00000 -0.00057 -0.00057 -1.61766 D36 -1.01110 -0.00002 0.00000 -0.00172 -0.00172 -1.01282 D37 2.59409 -0.00003 0.00000 -0.00043 -0.00043 2.59366 D38 -3.13064 -0.00001 0.00000 -0.00146 -0.00146 -3.13209 D39 0.47455 -0.00002 0.00000 -0.00017 -0.00017 0.47438 D40 -1.32251 0.00008 0.00000 0.00263 0.00263 -1.31988 D41 1.19989 0.00003 0.00000 0.00061 0.00061 1.20050 D42 1.47465 -0.00003 0.00000 0.00143 0.00143 1.47609 D43 -2.28613 -0.00008 0.00000 -0.00059 -0.00059 -2.28671 D44 3.08273 -0.00002 0.00000 -0.00137 -0.00137 3.08136 D45 0.05391 0.00001 0.00000 -0.00209 -0.00209 0.05182 D46 0.38089 0.00003 0.00000 -0.00007 -0.00007 0.38082 D47 -2.64793 0.00006 0.00000 -0.00079 -0.00079 -2.64872 D48 -0.54256 -0.00004 0.00000 -0.01089 -0.01089 -0.55345 D49 2.42841 -0.00005 0.00000 -0.01278 -0.01278 2.41563 D50 1.57455 -0.00004 0.00000 -0.01256 -0.01257 1.56198 D51 -1.73767 -0.00004 0.00000 -0.01445 -0.01446 -1.75212 D52 -2.68782 -0.00003 0.00000 -0.01149 -0.01149 -2.69931 D53 0.28316 -0.00004 0.00000 -0.01338 -0.01338 0.26978 D54 0.84187 0.00002 0.00000 0.01115 0.01115 0.85302 D55 -1.27717 0.00003 0.00000 0.01208 0.01208 -1.26510 D56 2.97726 0.00002 0.00000 0.01136 0.01136 2.98862 D57 -1.26093 -0.00001 0.00000 0.01205 0.01205 -1.24887 D58 2.90321 0.00000 0.00000 0.01298 0.01298 2.91619 D59 0.87447 0.00000 0.00000 0.01226 0.01226 0.88673 D60 3.00208 0.00001 0.00000 0.01145 0.01144 3.01352 D61 0.88304 0.00001 0.00000 0.01237 0.01237 0.89540 D62 -1.14571 0.00001 0.00000 0.01165 0.01165 -1.13406 D63 -2.60731 -0.00002 0.00000 -0.00040 -0.00040 -2.60771 D64 0.42854 -0.00005 0.00000 0.00030 0.00030 0.42884 D65 0.71832 -0.00002 0.00000 0.00130 0.00130 0.71961 D66 -2.52901 -0.00005 0.00000 0.00200 0.00200 -2.52702 D67 2.44800 0.00004 0.00000 0.00952 0.00952 2.45753 D68 -1.71958 0.00005 0.00000 0.01035 0.01035 -1.70924 D69 0.31125 0.00002 0.00000 0.00912 0.00912 0.32037 D70 -0.56588 0.00003 0.00000 0.00858 0.00859 -0.55729 D71 1.54972 0.00004 0.00000 0.00941 0.00941 1.55913 D72 -2.70263 0.00002 0.00000 0.00818 0.00818 -2.69444 D73 0.84461 0.00004 0.00000 -0.00686 -0.00686 0.83774 D74 2.97879 0.00001 0.00000 -0.00712 -0.00713 2.97167 D75 -1.27213 0.00001 0.00000 -0.00736 -0.00736 -1.27949 D76 -1.25892 0.00000 0.00000 -0.00772 -0.00772 -1.26664 D77 0.87527 -0.00003 0.00000 -0.00798 -0.00798 0.86728 D78 2.90753 -0.00003 0.00000 -0.00822 -0.00822 2.89931 D79 2.98949 0.00002 0.00000 -0.00680 -0.00680 2.98269 D80 -1.15951 -0.00001 0.00000 -0.00706 -0.00706 -1.16657 D81 0.87275 -0.00001 0.00000 -0.00730 -0.00730 0.86545 D82 -1.02664 0.00001 0.00000 -0.00199 -0.00199 -1.02863 D83 1.08940 -0.00001 0.00000 -0.00298 -0.00298 1.08642 D84 3.12281 0.00000 0.00000 -0.00225 -0.00225 3.12056 D85 3.12330 0.00002 0.00000 -0.00174 -0.00174 3.12156 D86 -1.04385 0.00000 0.00000 -0.00273 -0.00273 -1.04658 D87 0.98957 0.00000 0.00000 -0.00200 -0.00200 0.98757 D88 1.08755 0.00001 0.00000 -0.00161 -0.00161 1.08595 D89 -3.07959 0.00000 0.00000 -0.00259 -0.00260 -3.08219 D90 -1.04618 0.00000 0.00000 -0.00187 -0.00187 -1.04805 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.031330 0.001800 NO RMS Displacement 0.007911 0.001200 NO Predicted change in Energy=-4.865903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.675226 -1.340565 -0.416497 2 6 0 2.828737 -0.328409 -0.725356 3 6 0 2.470042 1.157685 -0.486114 4 6 0 1.758391 1.454150 0.874890 5 6 0 0.722836 0.398014 0.952692 6 6 0 1.234982 -0.942716 0.954858 7 1 0 3.388772 1.766365 -0.547477 8 1 0 3.702543 -0.592679 -0.101089 9 1 0 3.141021 -0.459382 -1.776174 10 1 0 0.877072 -1.244074 -1.174834 11 1 0 2.044965 -2.376962 -0.468704 12 1 0 2.481017 1.388147 1.709217 13 1 0 1.347737 2.476910 0.883902 14 1 0 1.792519 -1.334958 1.791857 15 1 0 1.805758 1.499512 -1.302483 16 6 0 -2.160235 -1.552675 -0.039812 17 6 0 -1.084894 -0.969003 0.823548 18 6 0 -0.616534 0.329846 0.573519 19 6 0 -1.432579 1.369099 -0.124514 20 6 0 -2.368891 0.721676 -1.158908 21 6 0 -3.125781 -0.471935 -0.558003 22 1 0 -0.833517 -1.531886 1.715945 23 1 0 -1.680297 -2.071551 -0.897663 24 1 0 -2.729148 -2.332249 0.502268 25 1 0 -2.024750 1.928805 0.629019 26 1 0 -0.780906 2.116191 -0.617109 27 1 0 -3.085268 1.471373 -1.540829 28 1 0 -1.775752 0.385014 -2.030992 29 1 0 -3.766059 -0.123713 0.275578 30 1 0 -3.807003 -0.906733 -1.311749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565388 0.000000 3 C 2.622562 1.547376 0.000000 4 C 3.079777 2.623727 1.564184 0.000000 5 C 2.409229 2.788970 2.387466 1.481166 0.000000 6 C 1.494226 2.395944 2.830805 2.454653 1.435220 7 H 3.550550 2.175628 1.103776 2.186034 3.351135 8 H 2.183764 1.105932 2.175104 2.986933 3.312187 9 H 2.184894 1.104035 2.174712 3.549846 3.745592 10 H 1.105186 2.202152 2.963163 3.501215 2.691954 11 H 1.101613 2.208334 3.560157 4.069986 3.386574 12 H 3.551595 2.999103 2.207422 1.105733 2.154970 13 H 4.046159 3.557089 2.208363 1.102160 2.171875 14 H 2.211473 2.902283 3.444046 2.936174 2.202638 15 H 2.977927 2.172753 1.106606 2.178360 2.733466 16 C 3.859747 5.182532 5.383744 5.023277 3.619717 17 C 3.048612 4.257461 4.344604 3.736118 2.270088 18 C 3.003759 3.740356 3.366762 2.644835 1.393675 19 C 4.133520 4.626160 3.925035 3.344897 2.597921 20 C 4.599880 5.320336 4.904898 4.659110 3.757976 21 C 4.881005 5.958598 5.828728 5.442254 4.225028 22 H 3.298136 4.562939 4.795452 4.042496 2.594090 23 H 3.467766 4.837316 5.274718 5.234223 3.911217 24 H 4.607177 6.034279 6.339410 5.883339 4.424185 25 H 5.046950 5.521384 4.694817 3.820721 3.161853 26 H 4.245232 4.360884 3.391837 3.018673 2.770856 27 H 5.642112 6.235356 5.663241 5.412673 4.676687 28 H 4.182519 4.838902 4.583714 4.698656 3.891720 29 H 5.618477 6.673462 6.411795 5.776537 4.569558 30 H 5.571761 6.686656 6.659189 6.428746 5.229675 6 7 8 9 10 6 C 0.000000 7 H 3.772922 0.000000 8 H 2.706733 2.421323 0.000000 9 H 3.365283 2.554413 1.771718 0.000000 10 H 2.180483 3.970511 3.092011 2.470389 0.000000 11 H 2.177076 4.356510 2.463000 2.566697 1.773705 12 H 2.748561 2.461653 2.948391 3.999615 4.221254 13 H 3.422220 2.592208 3.992204 4.348986 4.278510 14 H 1.079476 4.199846 2.789697 3.913558 3.106052 15 H 3.374293 1.774028 3.068942 2.417556 2.899314 16 C 3.590113 6.485771 5.941171 5.684502 3.257106 17 C 2.323738 5.419929 4.890411 4.987647 2.813984 18 C 2.278803 4.400305 4.467725 4.501461 2.786543 19 C 3.691262 4.856145 5.497145 5.195108 3.642298 20 C 4.497344 5.883528 6.301493 5.668778 3.794825 21 C 4.639681 6.888359 6.844659 6.384114 4.123046 22 H 2.281461 5.816293 4.975897 5.398343 3.371283 23 H 3.633862 6.367707 5.638844 5.159068 2.702162 24 H 4.224922 7.438383 6.690052 6.569461 4.123302 25 H 4.356335 5.542269 6.300224 6.178478 4.662791 26 H 3.986452 4.184906 5.263608 4.833065 3.788315 27 H 5.542638 6.556444 7.239305 6.523027 4.817442 28 H 4.443274 5.548086 5.890002 4.995257 3.228685 29 H 5.112983 7.445899 7.492784 7.213190 4.991750 30 H 5.528148 7.714191 7.612989 6.977884 4.698202 11 12 13 14 15 11 H 0.000000 12 H 4.371445 0.000000 13 H 5.086821 1.775070 0.000000 14 H 2.501926 2.810010 3.943672 0.000000 15 H 3.972337 3.088481 2.438313 4.196347 0.000000 16 C 4.306635 5.766173 5.421870 4.361958 5.161326 17 C 3.667190 4.365351 4.218490 3.057950 4.355393 18 C 3.936574 3.464770 2.926530 3.171665 3.279482 19 C 5.122963 4.321940 3.158213 4.624464 3.448398 20 C 5.436916 5.673793 4.589907 5.500372 4.248922 21 C 5.511235 6.327430 5.548616 5.518725 5.362922 22 H 3.711132 4.417327 4.639031 2.634504 5.026535 23 H 3.762295 6.006819 5.747301 4.453823 5.006891 24 H 4.872057 6.514898 6.316221 4.806569 6.205232 25 H 6.025546 4.664877 3.426231 5.155180 4.311356 26 H 5.309990 4.072098 2.629501 4.933159 2.746063 27 H 6.502186 6.446181 5.151889 6.540268 4.896912 28 H 4.966602 5.754609 4.756976 5.505001 3.821001 29 H 6.276869 6.585362 5.769247 5.887615 6.014174 30 H 6.092440 7.343835 6.545325 6.416416 6.106816 16 17 18 19 20 16 C 0.000000 17 C 1.497471 0.000000 18 C 2.510593 1.403170 0.000000 19 C 3.012212 2.546847 1.494399 0.000000 20 C 2.543342 2.904681 2.495113 1.538118 0.000000 21 C 1.539091 2.514155 2.866970 2.538553 1.535799 22 H 2.200748 1.084620 2.195055 3.487389 3.962410 23 H 1.111522 2.129010 3.010428 3.535138 2.888690 24 H 1.106909 2.159915 3.399260 3.971640 3.495104 25 H 3.547731 3.052615 2.131390 1.109842 2.184554 26 H 3.961868 3.418526 2.153054 1.107011 2.181723 27 H 3.500515 3.942995 3.445025 2.178942 1.105037 28 H 2.804865 3.234044 2.851370 2.172752 1.107107 29 H 2.172573 2.864163 3.195934 2.798873 2.173595 30 H 2.178741 3.460238 3.906720 3.496689 2.177899 21 22 23 24 25 21 C 0.000000 22 H 3.398354 0.000000 23 H 2.182559 2.799860 0.000000 24 H 2.177673 2.388935 1.768575 0.000000 25 H 2.895659 3.817961 4.295609 4.320743 0.000000 26 H 3.492897 4.330632 4.292412 4.983700 1.770621 27 H 2.178081 4.969560 3.865219 4.332275 2.458085 28 H 2.174083 4.312986 2.707076 3.835347 3.085604 29 H 1.107281 3.557725 3.085607 2.450348 2.714757 30 H 1.105100 4.289448 2.459908 2.546473 3.870825 26 27 28 29 30 26 H 0.000000 27 H 2.564982 0.000000 28 H 2.446581 1.770669 0.000000 29 H 3.837342 2.511396 3.088752 0.000000 30 H 4.333343 2.495750 2.512350 1.770425 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 1.500912 -1.436389 -0.669187 2 6 0 2.726069 -0.513036 -0.980395 3 6 0 2.539824 0.969960 -0.579888 4 6 0 1.964191 1.198536 0.856451 5 6 0 0.834570 0.242942 0.924620 6 6 0 1.205655 -1.134146 0.764056 7 1 0 3.508988 1.491749 -0.662224 8 1 0 3.611764 -0.918659 -0.456849 9 1 0 2.945241 -0.569989 -2.060957 10 1 0 0.663251 -1.191097 -1.347119 11 1 0 1.757858 -2.493155 -0.844617 12 1 0 2.735628 0.983209 1.618793 13 1 0 1.662086 2.249887 0.991173 14 1 0 1.780145 -1.657266 1.513440 15 1 0 1.855798 1.451257 -1.304483 16 6 0 -2.298016 -1.319158 0.003154 17 6 0 -1.108085 -0.927166 0.823414 18 6 0 -0.528973 0.339518 0.653042 19 6 0 -1.283517 1.514623 0.121047 20 6 0 -2.354617 1.062949 -0.886198 21 6 0 -3.183410 -0.106293 -0.334244 22 1 0 -0.850701 -1.595678 1.637813 23 1 0 -1.938023 -1.795133 -0.934573 24 1 0 -2.902301 -2.090324 0.518317 25 1 0 -1.758341 2.051872 0.968193 26 1 0 -0.596817 2.240928 -0.354766 27 1 0 -3.016673 1.910912 -1.138680 28 1 0 -1.864732 0.758135 -1.831071 29 1 0 -3.721706 0.218202 0.577353 30 1 0 -3.959077 -0.398896 -1.064977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7439855 0.6596156 0.5867580 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 416.0382512318 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 0.000056 -0.000595 Ang= 0.07 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) = 0.879308353726E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0020 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 -0.000082718 0.000027525 0.000072796 2 6 0.000001067 -0.000001751 0.000014812 3 6 -0.000040502 -0.000010398 0.000008651 4 6 -0.000048971 -0.000019841 0.000037175 5 6 0.000200332 -0.000144099 -0.000005515 6 6 0.000054686 0.000122580 -0.000012059 7 1 0.000012378 -0.000011192 0.000025068 8 1 0.000015029 -0.000007623 -0.000017497 9 1 -0.000021746 0.000004262 -0.000009305 10 1 -0.000021825 -0.000009533 -0.000008606 11 1 -0.000000619 -0.000003970 0.000016716 12 1 -0.000002250 0.000019080 0.000003343 13 1 -0.000036644 -0.000014781 -0.000014216 14 1 0.000015319 0.000017385 0.000007679 15 1 0.000020879 0.000022731 -0.000009749 16 6 0.000031545 -0.000026268 0.000080204 17 6 0.000030266 0.000199716 -0.000077089 18 6 -0.000283072 -0.000111344 -0.000103736 19 6 0.000117644 0.000024937 0.000045043 20 6 -0.000030994 -0.000020188 0.000010024 21 6 0.000009833 0.000038412 0.000019861 22 1 0.000019513 -0.000073764 -0.000058731 23 1 0.000020699 -0.000037079 0.000001680 24 1 -0.000008338 0.000001098 0.000001854 25 1 0.000027467 0.000025597 0.000012867 26 1 0.000005568 -0.000012381 -0.000011276 27 1 -0.000002064 0.000004429 0.000007551 28 1 -0.000010744 0.000001984 -0.000012573 29 1 -0.000008767 0.000000529 -0.000016929 30 1 0.000017025 -0.000006055 -0.000008044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283072 RMS 0.000057469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146053 RMS 0.000032225 Search for a saddle point. Step number 33 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05258 0.00134 0.00234 0.00354 0.00760 Eigenvalues --- 0.01104 0.01365 0.01510 0.01883 0.02127 Eigenvalues --- 0.02533 0.02885 0.03093 0.03099 0.03123 Eigenvalues --- 0.03141 0.03319 0.03414 0.03431 0.03463 Eigenvalues --- 0.03585 0.03874 0.04473 0.04504 0.04656 Eigenvalues --- 0.04766 0.05548 0.05940 0.06147 0.06575 Eigenvalues --- 0.06638 0.06743 0.06786 0.07038 0.07168 Eigenvalues --- 0.07187 0.07247 0.07294 0.07732 0.08365 Eigenvalues --- 0.09019 0.09230 0.09513 0.09542 0.09833 Eigenvalues --- 0.11601 0.13052 0.13301 0.13996 0.14419 Eigenvalues --- 0.16233 0.16511 0.20837 0.24407 0.24480 Eigenvalues --- 0.24676 0.24805 0.25257 0.25389 0.25400 Eigenvalues --- 0.25410 0.25438 0.25456 0.25563 0.25583 Eigenvalues --- 0.26291 0.26386 0.26956 0.27029 0.27511 Eigenvalues --- 0.27529 0.30701 0.31103 0.34432 0.34471 Eigenvalues --- 0.35464 0.35799 0.38138 0.39084 0.43125 Eigenvalues --- 0.43759 0.48410 0.54796 0.61139 Eigenvectors required to have negative eigenvalues: A27 A40 D65 D40 A25 1 0.28084 0.26331 -0.26210 -0.20714 -0.18868 D42 D66 D34 A41 D36 1 -0.17571 -0.16984 0.16524 -0.16183 0.16173 RFO step: Lambda0=2.430928486D-07 Lambda=-2.08274149D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185148 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95816 0.00000 0.00000 0.00002 0.00002 2.95818 R2 2.82368 -0.00010 0.00000 -0.00025 -0.00025 2.82343 R3 2.08850 0.00002 0.00000 0.00007 0.00007 2.08856 R4 2.08175 0.00000 0.00000 0.00012 0.00012 2.08186 R5 2.92412 0.00000 0.00000 0.00015 0.00015 2.92426 R6 2.08991 0.00000 0.00000 -0.00002 -0.00002 2.08988 R7 2.08632 0.00000 0.00000 0.00010 0.00010 2.08642 R8 2.95588 -0.00002 0.00000 -0.00002 -0.00002 2.95586 R9 2.08583 0.00000 0.00000 0.00008 0.00008 2.08591 R10 2.09118 0.00000 0.00000 -0.00001 -0.00001 2.09117 R11 2.79900 -0.00009 0.00000 -0.00031 -0.00031 2.79869 R12 2.08953 0.00000 0.00000 -0.00003 -0.00003 2.08950 R13 2.08278 0.00000 0.00000 0.00003 0.00003 2.08281 R14 2.71217 -0.00015 0.00000 -0.00036 -0.00036 2.71182 R15 2.63366 0.00009 0.00000 0.00021 0.00021 2.63388 R16 2.03991 0.00001 0.00000 0.00008 0.00008 2.03999 R17 2.82981 -0.00007 0.00000 -0.00002 -0.00001 2.82980 R18 2.90846 0.00004 0.00000 0.00010 0.00010 2.90856 R19 2.10047 0.00002 0.00000 0.00007 0.00007 2.10054 R20 2.09176 0.00000 0.00000 -0.00004 -0.00004 2.09171 R21 2.65161 -0.00014 0.00000 -0.00032 -0.00032 2.65129 R22 2.04963 -0.00001 0.00000 0.00005 0.00005 2.04968 R23 2.82400 -0.00009 0.00000 -0.00030 -0.00030 2.82371 R24 2.90662 0.00002 0.00000 0.00019 0.00019 2.90681 R25 2.09730 0.00001 0.00000 -0.00001 -0.00001 2.09729 R26 2.09195 0.00000 0.00000 0.00004 0.00004 2.09198 R27 2.90224 0.00000 0.00000 0.00001 0.00001 2.90225 R28 2.08822 0.00000 0.00000 0.00001 0.00001 2.08823 R29 2.09213 0.00000 0.00000 0.00001 0.00001 2.09214 R30 2.09246 -0.00001 0.00000 0.00000 0.00000 2.09246 R31 2.08834 0.00000 0.00000 -0.00002 -0.00002 2.08832 A1 1.79880 -0.00001 0.00000 0.00039 0.00039 1.79919 A2 1.91807 0.00002 0.00000 0.00029 0.00029 1.91836 A3 1.93011 0.00000 0.00000 -0.00034 -0.00034 1.92977 A4 1.97546 -0.00001 0.00000 0.00014 0.00014 1.97561 A5 1.97455 0.00000 0.00000 -0.00038 -0.00038 1.97417 A6 1.86713 0.00000 0.00000 -0.00008 -0.00008 1.86704 A7 2.00386 -0.00002 0.00000 0.00089 0.00089 2.00475 A8 1.89266 0.00000 0.00000 -0.00013 -0.00013 1.89253 A9 1.89602 0.00001 0.00000 -0.00035 -0.00035 1.89567 A10 1.90220 0.00001 0.00000 0.00009 0.00009 1.90230 A11 1.90356 0.00000 0.00000 -0.00053 -0.00053 1.90304 A12 1.86025 0.00000 0.00000 -0.00003 -0.00003 1.86022 A13 2.00647 -0.00001 0.00000 0.00078 0.00078 2.00725 A14 1.90506 0.00001 0.00000 -0.00035 -0.00035 1.90470 A15 1.89838 0.00000 0.00000 -0.00008 -0.00008 1.89830 A16 1.89921 0.00000 0.00000 -0.00030 -0.00030 1.89892 A17 1.88624 0.00000 0.00000 -0.00007 -0.00007 1.88617 A18 1.86324 0.00000 0.00000 -0.00003 -0.00004 1.86321 A19 1.80149 -0.00003 0.00000 -0.00034 -0.00034 1.80114 A20 1.92611 0.00002 0.00000 0.00023 0.00023 1.92635 A21 1.93105 0.00001 0.00000 -0.00007 -0.00007 1.93098 A22 1.95489 0.00001 0.00000 0.00021 0.00021 1.95510 A23 1.98313 0.00000 0.00000 -0.00007 -0.00006 1.98307 A24 1.86787 0.00000 0.00000 0.00003 0.00003 1.86790 A25 2.00060 0.00004 0.00000 0.00027 0.00027 2.00087 A26 2.33573 -0.00013 0.00000 0.00002 0.00002 2.33576 A27 1.87303 0.00009 0.00000 -0.00017 -0.00017 1.87286 A28 1.93102 0.00000 0.00000 -0.00015 -0.00015 1.93086 A29 2.05183 0.00004 0.00000 0.00026 0.00026 2.05209 A30 2.12341 -0.00002 0.00000 0.00004 0.00004 2.12345 A31 1.95080 -0.00004 0.00000 -0.00078 -0.00078 1.95001 A32 1.89320 0.00000 0.00000 0.00004 0.00004 1.89325 A33 1.94040 0.00001 0.00000 0.00034 0.00034 1.94074 A34 1.91647 0.00002 0.00000 0.00039 0.00039 1.91686 A35 1.91451 0.00002 0.00000 0.00007 0.00007 1.91459 A36 1.84535 -0.00001 0.00000 -0.00002 -0.00002 1.84533 A37 2.09180 0.00002 0.00000 -0.00027 -0.00027 2.09153 A38 2.02475 -0.00007 0.00000 -0.00056 -0.00056 2.02419 A39 2.15272 0.00005 0.00000 0.00078 0.00078 2.15350 A40 1.89397 0.00003 0.00000 -0.00064 -0.00064 1.89333 A41 2.23681 -0.00011 0.00000 -0.00022 -0.00022 2.23659 A42 2.14682 0.00008 0.00000 0.00092 0.00092 2.14773 A43 1.93245 -0.00004 0.00000 -0.00004 -0.00004 1.93241 A44 1.90174 -0.00001 0.00000 0.00003 0.00003 1.90177 A45 1.93448 0.00002 0.00000 -0.00002 -0.00002 1.93446 A46 1.92205 0.00002 0.00000 0.00030 0.00030 1.92235 A47 1.92108 0.00002 0.00000 -0.00022 -0.00022 1.92086 A48 1.85029 -0.00001 0.00000 -0.00004 -0.00004 1.85025 A49 1.94337 -0.00001 0.00000 0.00031 0.00031 1.94368 A50 1.91931 0.00000 0.00000 -0.00004 -0.00004 1.91927 A51 1.90880 0.00001 0.00000 -0.00009 -0.00009 1.90871 A52 1.92091 0.00001 0.00000 -0.00009 -0.00009 1.92083 A53 1.91336 -0.00001 0.00000 -0.00008 -0.00008 1.91328 A54 1.85603 0.00000 0.00000 -0.00003 -0.00003 1.85600 A55 1.94797 -0.00001 0.00000 0.00018 0.00018 1.94815 A56 1.90723 0.00001 0.00000 -0.00009 -0.00009 1.90714 A57 1.91780 -0.00001 0.00000 0.00001 0.00001 1.91781 A58 1.91252 0.00000 0.00000 -0.00014 -0.00014 1.91238 A59 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A60 1.85537 0.00000 0.00000 0.00003 0.00003 1.85541 D1 -0.88381 0.00000 0.00000 0.00280 0.00280 -0.88101 D2 1.24800 0.00001 0.00000 0.00343 0.00343 1.25143 D3 -3.01993 0.00001 0.00000 0.00314 0.00314 -3.01679 D4 1.22661 0.00000 0.00000 0.00333 0.00333 1.22994 D5 -2.92476 0.00000 0.00000 0.00396 0.00396 -2.92080 D6 -0.90951 0.00000 0.00000 0.00367 0.00367 -0.90584 D7 -2.99910 0.00001 0.00000 0.00320 0.00320 -2.99590 D8 -0.86729 0.00001 0.00000 0.00383 0.00383 -0.86346 D9 1.14796 0.00001 0.00000 0.00354 0.00354 1.15150 D10 1.09070 0.00001 0.00000 -0.00092 -0.00093 1.08978 D11 -1.45795 0.00000 0.00000 -0.00114 -0.00114 -1.45909 D12 -0.98013 0.00000 0.00000 -0.00158 -0.00158 -0.98171 D13 2.75440 -0.00001 0.00000 -0.00180 -0.00180 2.75261 D14 -3.10768 0.00001 0.00000 -0.00129 -0.00129 -3.10897 D15 0.62686 -0.00001 0.00000 -0.00150 -0.00150 0.62535 D16 0.81985 -0.00001 0.00000 -0.00338 -0.00338 0.81647 D17 2.95905 -0.00001 0.00000 -0.00349 -0.00349 2.95556 D18 -1.29735 -0.00001 0.00000 -0.00377 -0.00377 -1.30112 D19 -1.30679 -0.00001 0.00000 -0.00390 -0.00390 -1.31069 D20 0.83242 -0.00001 0.00000 -0.00400 -0.00400 0.82841 D21 2.85920 -0.00001 0.00000 -0.00428 -0.00428 2.85492 D22 2.95189 -0.00001 0.00000 -0.00362 -0.00362 2.94827 D23 -1.19209 -0.00001 0.00000 -0.00373 -0.00373 -1.19582 D24 0.83470 -0.00001 0.00000 -0.00401 -0.00401 0.83069 D25 -0.80596 0.00001 0.00000 0.00185 0.00185 -0.80411 D26 1.28579 0.00001 0.00000 0.00202 0.00202 1.28781 D27 -2.93343 0.00003 0.00000 0.00216 0.00216 -2.93127 D28 -2.94830 0.00001 0.00000 0.00199 0.00199 -2.94631 D29 -0.85655 0.00001 0.00000 0.00216 0.00216 -0.85439 D30 1.20741 0.00002 0.00000 0.00231 0.00231 1.20972 D31 1.31784 0.00001 0.00000 0.00223 0.00223 1.32006 D32 -2.87360 0.00001 0.00000 0.00240 0.00240 -2.87120 D33 -0.80963 0.00003 0.00000 0.00254 0.00254 -0.80710 D34 1.05905 0.00003 0.00000 0.00056 0.00056 1.05960 D35 -1.61766 -0.00001 0.00000 0.00022 0.00022 -1.61744 D36 -1.01282 0.00002 0.00000 0.00038 0.00038 -1.01244 D37 2.59366 -0.00002 0.00000 0.00005 0.00005 2.59370 D38 -3.13209 0.00002 0.00000 0.00023 0.00023 -3.13187 D39 0.47438 -0.00002 0.00000 -0.00011 -0.00011 0.47427 D40 -1.31988 -0.00006 0.00000 -0.00127 -0.00127 -1.32115 D41 1.20050 -0.00002 0.00000 -0.00096 -0.00096 1.19954 D42 1.47609 -0.00009 0.00000 -0.00100 -0.00100 1.47509 D43 -2.28671 -0.00005 0.00000 -0.00069 -0.00069 -2.28741 D44 3.08136 -0.00001 0.00000 0.00011 0.00011 3.08147 D45 0.05182 -0.00002 0.00000 -0.00052 -0.00052 0.05130 D46 0.38082 -0.00004 0.00000 -0.00029 -0.00029 0.38053 D47 -2.64872 -0.00005 0.00000 -0.00092 -0.00092 -2.64963 D48 -0.55345 0.00002 0.00000 -0.00172 -0.00172 -0.55517 D49 2.41563 0.00004 0.00000 -0.00193 -0.00193 2.41370 D50 1.56198 0.00002 0.00000 -0.00170 -0.00170 1.56029 D51 -1.75212 0.00004 0.00000 -0.00191 -0.00191 -1.75403 D52 -2.69931 0.00001 0.00000 -0.00150 -0.00150 -2.70081 D53 0.26978 0.00003 0.00000 -0.00171 -0.00171 0.26806 D54 0.85302 0.00000 0.00000 0.00166 0.00166 0.85468 D55 -1.26510 -0.00001 0.00000 0.00177 0.00177 -1.26332 D56 2.98862 -0.00001 0.00000 0.00178 0.00178 2.99041 D57 -1.24887 0.00001 0.00000 0.00185 0.00185 -1.24703 D58 2.91619 0.00001 0.00000 0.00196 0.00196 2.91816 D59 0.88673 0.00000 0.00000 0.00197 0.00197 0.88870 D60 3.01352 0.00000 0.00000 0.00160 0.00160 3.01513 D61 0.89540 0.00000 0.00000 0.00172 0.00172 0.89712 D62 -1.13406 -0.00001 0.00000 0.00173 0.00173 -1.13233 D63 -2.60771 -0.00001 0.00000 -0.00034 -0.00034 -2.60805 D64 0.42884 -0.00001 0.00000 0.00017 0.00017 0.42901 D65 0.71961 -0.00002 0.00000 0.00004 0.00004 0.71965 D66 -2.52702 -0.00002 0.00000 0.00054 0.00054 -2.52647 D67 2.45753 0.00003 0.00000 0.00260 0.00260 2.46013 D68 -1.70924 0.00003 0.00000 0.00297 0.00297 -1.70627 D69 0.32037 0.00002 0.00000 0.00292 0.00292 0.32330 D70 -0.55729 0.00003 0.00000 0.00199 0.00199 -0.55530 D71 1.55913 0.00002 0.00000 0.00236 0.00236 1.56149 D72 -2.69444 0.00002 0.00000 0.00232 0.00232 -2.69212 D73 0.83774 -0.00003 0.00000 -0.00232 -0.00232 0.83542 D74 2.97167 -0.00002 0.00000 -0.00225 -0.00225 2.96942 D75 -1.27949 -0.00002 0.00000 -0.00236 -0.00236 -1.28185 D76 -1.26664 -0.00001 0.00000 -0.00253 -0.00253 -1.26917 D77 0.86728 0.00000 0.00000 -0.00246 -0.00246 0.86483 D78 2.89931 0.00001 0.00000 -0.00257 -0.00257 2.89674 D79 2.98269 -0.00002 0.00000 -0.00253 -0.00253 2.98016 D80 -1.16657 -0.00001 0.00000 -0.00245 -0.00245 -1.16903 D81 0.86545 -0.00001 0.00000 -0.00257 -0.00257 0.86288 D82 -1.02863 0.00000 0.00000 0.00016 0.00017 -1.02846 D83 1.08642 0.00001 0.00000 0.00008 0.00008 1.08649 D84 3.12056 0.00001 0.00000 0.00004 0.00004 3.12060 D85 3.12156 -0.00001 0.00000 0.00006 0.00006 3.12162 D86 -1.04658 0.00001 0.00000 -0.00003 -0.00003 -1.04661 D87 0.98757 0.00001 0.00000 -0.00007 -0.00007 0.98750 D88 1.08595 0.00000 0.00000 0.00020 0.00020 1.08614 D89 -3.08219 0.00001 0.00000 0.00011 0.00011 -3.08208 D90 -1.04805 0.00001 0.00000 0.00007 0.00007 -1.04798 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008662 0.001800 NO RMS Displacement 0.001852 0.001200 NO Predicted change in Energy=-9.199074D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674479 -1.341067 -0.415095 2 6 0 2.827233 -0.328642 -0.725952 3 6 0 2.470372 1.157692 -0.484972 4 6 0 1.758102 1.454495 0.875625 5 6 0 0.722685 0.398398 0.952694 6 6 0 1.234542 -0.942239 0.955931 7 1 0 3.390232 1.764889 -0.544829 8 1 0 3.702710 -0.593938 -0.104491 9 1 0 3.136438 -0.458779 -1.777840 10 1 0 0.875836 -1.246557 -1.173217 11 1 0 2.045222 -2.377238 -0.465961 12 1 0 2.480164 1.388828 1.710444 13 1 0 1.347276 2.477207 0.884046 14 1 0 1.791884 -1.334012 1.793334 15 1 0 1.807470 1.501545 -1.301604 16 6 0 -2.158768 -1.553113 -0.041143 17 6 0 -1.084073 -0.968872 0.822623 18 6 0 -0.616470 0.330028 0.572386 19 6 0 -1.431862 1.369418 -0.125868 20 6 0 -2.369910 0.721946 -1.158803 21 6 0 -3.125378 -0.472296 -0.557340 22 1 0 -0.833398 -1.531863 1.715179 23 1 0 -1.678310 -2.070396 -0.899714 24 1 0 -2.726792 -2.333985 0.499950 25 1 0 -2.022411 1.930837 0.627657 26 1 0 -0.779743 2.115073 -0.620090 27 1 0 -3.087265 1.471533 -1.539116 28 1 0 -1.778194 0.385937 -2.032113 29 1 0 -3.764368 -0.124646 0.277465 30 1 0 -3.807699 -0.906881 -1.310200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565401 0.000000 3 C 2.623381 1.547453 0.000000 4 C 3.080279 2.624437 1.564175 0.000000 5 C 2.408838 2.788470 2.387011 1.481003 0.000000 6 C 1.494095 2.396226 2.830757 2.454567 1.435032 7 H 3.550719 2.175465 1.103818 2.185837 3.350475 8 H 2.183666 1.105918 2.175232 2.989684 3.314050 9 H 2.184680 1.104088 2.174426 3.549831 3.743897 10 H 1.105221 2.202400 2.965913 3.503117 2.692365 11 H 1.101675 2.208140 3.560456 4.069947 3.386125 12 H 3.552376 3.001031 2.207571 1.105716 2.154964 13 H 4.046486 3.557409 2.208319 1.102175 2.171698 14 H 2.211558 2.903363 3.443778 2.935830 2.202522 15 H 2.980609 2.172758 1.106599 2.178297 2.734145 16 C 3.857277 5.179623 5.382785 5.022752 3.619237 17 C 3.046323 4.255150 4.343519 3.735435 2.269520 18 C 3.002686 3.738799 3.366248 2.644801 1.393788 19 C 4.132765 4.624220 3.924438 3.344562 2.597739 20 C 4.600675 5.319905 4.906348 4.660044 3.758622 21 C 4.879921 5.956732 5.828766 5.441902 4.224441 22 H 3.296046 4.561478 4.794712 4.042160 2.593971 23 H 3.465253 4.833614 5.272962 5.233126 3.910388 24 H 4.603736 6.030874 6.338170 5.882856 4.423775 25 H 5.045760 5.518746 4.692632 3.818464 3.160628 26 H 4.243835 4.358122 3.390882 3.018970 2.770904 27 H 5.643435 6.235636 5.665425 5.413764 4.677227 28 H 4.185480 4.840107 4.586890 4.701292 3.894049 29 H 5.616082 6.670657 6.410747 5.774873 4.567620 30 H 5.571716 6.685659 6.660153 6.429002 5.229610 6 7 8 9 10 6 C 0.000000 7 H 3.771979 0.000000 8 H 2.708812 2.419836 0.000000 9 H 3.365181 2.555274 1.771730 0.000000 10 H 2.180493 3.973144 3.091813 2.469106 0.000000 11 H 2.176741 4.355742 2.461318 2.567540 1.773729 12 H 2.748589 2.460875 2.952960 4.001559 4.223106 13 H 3.422059 2.592827 3.994648 4.348189 4.280305 14 H 1.079518 4.198203 2.792975 3.914989 3.105996 15 H 3.375913 1.774033 3.068561 2.415745 2.904564 16 C 3.589133 6.484924 5.939777 5.679162 3.253365 17 C 2.322597 5.418744 4.890134 4.983504 2.811001 18 C 2.278599 4.400075 4.468467 4.497787 2.785628 19 C 3.691038 4.856390 5.497187 5.190441 3.642216 20 C 4.498186 5.885909 6.302368 5.665437 3.796061 21 C 4.638937 6.889001 6.844170 6.379666 4.121711 22 H 2.280458 5.815089 4.976664 5.395580 3.368339 23 H 3.633299 6.365962 5.636283 5.152690 2.697624 24 H 4.223393 7.437091 6.688170 6.563702 4.118363 25 H 4.355465 5.540665 6.299805 6.173362 4.662490 26 H 3.986018 4.185330 5.262791 4.827169 3.787802 27 H 5.543426 6.559926 7.240724 6.520549 4.819550 28 H 4.446238 5.552130 5.892045 4.993175 3.232122 29 H 5.110565 7.445456 7.491554 7.208123 4.989454 30 H 5.528182 7.715852 7.613010 6.974275 4.697834 11 12 13 14 15 11 H 0.000000 12 H 4.371404 0.000000 13 H 5.086775 1.775088 0.000000 14 H 2.501383 2.809708 3.943332 0.000000 15 H 3.974894 3.088310 2.437368 4.197530 0.000000 16 C 4.305018 5.765653 5.421420 4.361302 5.162435 17 C 3.665574 4.364718 4.217901 3.057243 4.356181 18 C 3.935995 3.464877 2.926398 3.171736 3.280209 19 C 5.122813 4.321616 3.157646 4.624328 3.448635 20 C 5.438599 5.674550 4.590386 5.501145 4.251902 21 C 5.511104 6.326826 5.548134 5.517942 5.364976 22 H 3.709243 4.417029 4.638832 2.633886 5.027596 23 H 3.761248 6.006002 5.746012 4.453876 5.007089 24 H 4.868981 6.514371 6.316101 4.805332 6.206160 25 H 6.025044 4.662551 3.423309 5.154307 4.309794 26 H 5.308958 4.072568 2.630166 4.932956 2.744913 27 H 6.504393 6.446917 5.152499 6.540825 4.900586 28 H 4.970561 5.757268 4.758776 5.507969 3.825599 29 H 6.275204 6.583176 5.767710 5.884926 6.015258 30 H 6.093552 7.343827 6.545268 6.416361 6.109886 16 17 18 19 20 16 C 0.000000 17 C 1.497464 0.000000 18 C 2.510243 1.403001 0.000000 19 C 3.012766 2.547193 1.494241 0.000000 20 C 2.543548 2.904873 2.495028 1.538216 0.000000 21 C 1.539143 2.513526 2.866117 2.538913 1.535807 22 H 2.200392 1.084645 2.195375 3.487843 3.962360 23 H 1.111559 2.129064 3.009421 3.534388 2.888357 24 H 1.106886 2.160134 3.399364 3.972869 3.495360 25 H 3.550182 3.053981 2.131271 1.109837 2.184860 26 H 3.961373 3.418296 2.152915 1.107030 2.181661 27 H 3.500645 3.942862 3.444750 2.179004 1.105042 28 H 2.805122 3.235247 2.852392 2.172775 1.107114 29 H 2.172552 2.862498 3.194209 2.799194 2.173499 30 H 2.178783 3.459901 3.906151 3.496968 2.177897 21 22 23 24 25 21 C 0.000000 22 H 3.397087 0.000000 23 H 2.182922 2.800279 0.000000 24 H 2.177756 2.388540 1.768574 0.000000 25 H 2.897551 3.819260 4.296642 4.324485 0.000000 26 H 3.492910 4.330878 4.289960 4.983935 1.770604 27 H 2.178028 4.968978 3.865132 4.332401 2.457596 28 H 2.174034 4.314255 2.706635 3.835252 3.085568 29 H 1.107280 3.554978 3.085989 2.450968 2.716995 30 H 1.105090 4.288355 2.461008 2.545905 3.872362 26 27 28 29 30 26 H 0.000000 27 H 2.565816 0.000000 28 H 2.445531 1.770658 0.000000 29 H 3.837959 2.511220 3.088646 0.000000 30 H 4.333241 2.495653 2.512256 1.770438 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 1.499993 -1.437146 -0.667984 2 6 0 2.724205 -0.513347 -0.981641 3 6 0 2.540095 0.969621 -0.579748 4 6 0 1.964310 1.198903 0.856409 5 6 0 0.834773 0.243447 0.924370 6 6 0 1.205575 -1.133664 0.765032 7 1 0 3.510327 1.489647 -0.661215 8 1 0 3.611400 -0.919800 -0.461317 9 1 0 2.939986 -0.569274 -2.062992 10 1 0 0.661452 -1.193891 -1.345620 11 1 0 1.757975 -2.493952 -0.842038 12 1 0 2.735493 0.984032 1.619112 13 1 0 1.662055 2.250312 0.990460 14 1 0 1.780171 -1.656220 1.514788 15 1 0 1.857411 1.452706 -1.304409 16 6 0 -2.296720 -1.319577 0.002640 17 6 0 -1.107073 -0.926882 0.822963 18 6 0 -0.528744 0.339898 0.652041 19 6 0 -1.282780 1.515022 0.119812 20 6 0 -2.355828 1.063169 -0.885427 21 6 0 -3.183089 -0.106768 -0.332624 22 1 0 -0.850145 -1.595310 1.637608 23 1 0 -1.936408 -1.794132 -0.935730 24 1 0 -2.900186 -2.091910 0.516962 25 1 0 -1.755539 2.053980 0.967019 26 1 0 -0.596036 2.239916 -0.358129 27 1 0 -3.018804 1.910930 -1.136187 28 1 0 -1.867682 0.759073 -1.831440 29 1 0 -3.719781 0.217097 0.580142 30 1 0 -3.959997 -0.399253 -1.062070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7437904 0.6598607 0.5868769 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 416.0552378666 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000119 -0.000111 0.000007 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) = 0.879299860486E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0020 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 -0.000005645 -0.000022296 0.000007929 2 6 0.000007775 -0.000000810 -0.000012347 3 6 0.000011725 0.000005147 -0.000011025 4 6 -0.000028799 0.000004149 -0.000010527 5 6 0.000059772 -0.000066415 0.000074792 6 6 0.000085643 0.000047426 0.000017787 7 1 0.000006031 -0.000008978 0.000009998 8 1 -0.000000876 0.000008017 0.000001381 9 1 -0.000002868 -0.000005129 0.000000874 10 1 0.000012663 0.000015069 0.000000826 11 1 -0.000011654 -0.000002025 -0.000008166 12 1 0.000002463 0.000010408 -0.000002920 13 1 -0.000023150 -0.000007040 -0.000008314 14 1 0.000010266 0.000014456 -0.000013970 15 1 0.000011546 0.000012752 -0.000004892 16 6 0.000010651 0.000015907 0.000014660 17 6 -0.000125890 -0.000003619 -0.000029483 18 6 -0.000061812 0.000010033 0.000026471 19 6 0.000032685 -0.000011780 -0.000044308 20 6 -0.000013754 -0.000005933 0.000020526 21 6 0.000000338 0.000015999 0.000010042 22 1 0.000032199 -0.000021335 -0.000029790 23 1 -0.000016594 -0.000012971 0.000007666 24 1 -0.000001796 0.000008534 0.000008287 25 1 0.000010348 0.000010046 0.000001430 26 1 0.000005119 -0.000005765 -0.000004065 27 1 0.000001257 0.000004679 0.000009625 28 1 -0.000009576 0.000003035 -0.000007281 29 1 -0.000016509 -0.000006127 -0.000011951 30 1 0.000018442 -0.000005436 -0.000013255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125890 RMS 0.000025546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199497 RMS 0.000030819 Search for a saddle point. Step number 34 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05190 0.00122 0.00230 0.00381 0.00756 Eigenvalues --- 0.01087 0.01366 0.01516 0.01879 0.02146 Eigenvalues --- 0.02522 0.02890 0.03093 0.03099 0.03123 Eigenvalues --- 0.03141 0.03320 0.03417 0.03431 0.03463 Eigenvalues --- 0.03584 0.03895 0.04472 0.04505 0.04656 Eigenvalues --- 0.04772 0.05553 0.05943 0.06149 0.06576 Eigenvalues --- 0.06639 0.06743 0.06787 0.07045 0.07168 Eigenvalues --- 0.07189 0.07248 0.07296 0.07736 0.08392 Eigenvalues --- 0.09044 0.09241 0.09512 0.09542 0.09826 Eigenvalues --- 0.11628 0.13058 0.13307 0.14001 0.14481 Eigenvalues --- 0.16238 0.16521 0.20792 0.24411 0.24482 Eigenvalues --- 0.24678 0.24790 0.25257 0.25389 0.25400 Eigenvalues --- 0.25410 0.25438 0.25456 0.25563 0.25583 Eigenvalues --- 0.26296 0.26382 0.26956 0.27029 0.27509 Eigenvalues --- 0.27529 0.30703 0.31093 0.34433 0.34472 Eigenvalues --- 0.35450 0.35799 0.38136 0.39087 0.43123 Eigenvalues --- 0.43764 0.48441 0.54802 0.61176 Eigenvectors required to have negative eigenvalues: A27 A40 D65 D40 A25 1 0.28239 0.25931 -0.25799 -0.21598 -0.18548 D42 D66 D34 A41 D36 1 -0.17355 -0.16693 0.16496 -0.16315 0.15898 RFO step: Lambda0=6.166837060D-07 Lambda=-8.98034017D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086489 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95818 0.00000 0.00000 -0.00002 -0.00002 2.95815 R2 2.82343 0.00002 0.00000 0.00007 0.00007 2.82350 R3 2.08856 -0.00001 0.00000 -0.00004 -0.00004 2.08853 R4 2.08186 0.00000 0.00000 -0.00001 -0.00001 2.08185 R5 2.92426 -0.00001 0.00000 0.00001 0.00001 2.92427 R6 2.08988 0.00000 0.00000 -0.00001 -0.00001 2.08988 R7 2.08642 0.00000 0.00000 0.00001 0.00001 2.08643 R8 2.95586 0.00001 0.00000 -0.00003 -0.00003 2.95583 R9 2.08591 0.00000 0.00000 0.00003 0.00003 2.08594 R10 2.09117 0.00000 0.00000 -0.00003 -0.00003 2.09114 R11 2.79869 0.00000 0.00000 0.00001 0.00001 2.79870 R12 2.08950 0.00000 0.00000 0.00002 0.00002 2.08952 R13 2.08281 0.00000 0.00000 0.00003 0.00003 2.08284 R14 2.71182 -0.00001 0.00000 0.00008 0.00008 2.71190 R15 2.63388 0.00014 0.00000 -0.00003 -0.00003 2.63385 R16 2.03999 -0.00001 0.00000 -0.00002 -0.00002 2.03997 R17 2.82980 -0.00001 0.00000 -0.00005 -0.00005 2.82975 R18 2.90856 -0.00001 0.00000 -0.00001 -0.00001 2.90855 R19 2.10054 -0.00001 0.00000 -0.00007 -0.00007 2.10047 R20 2.09171 0.00000 0.00000 0.00003 0.00003 2.09174 R21 2.65129 0.00005 0.00000 0.00027 0.00027 2.65156 R22 2.04968 -0.00001 0.00000 -0.00001 -0.00001 2.04967 R23 2.82371 0.00001 0.00000 -0.00001 -0.00001 2.82369 R24 2.90681 -0.00001 0.00000 -0.00003 -0.00003 2.90677 R25 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 R26 2.09198 0.00000 0.00000 0.00004 0.00004 2.09202 R27 2.90225 -0.00001 0.00000 -0.00001 -0.00001 2.90224 R28 2.08823 0.00000 0.00000 0.00002 0.00002 2.08825 R29 2.09214 0.00000 0.00000 0.00001 0.00001 2.09215 R30 2.09246 0.00000 0.00000 -0.00002 -0.00002 2.09244 R31 2.08832 0.00000 0.00000 0.00004 0.00004 2.08836 A1 1.79919 0.00000 0.00000 0.00017 0.00017 1.79936 A2 1.91836 -0.00001 0.00000 -0.00016 -0.00016 1.91820 A3 1.92977 0.00000 0.00000 0.00003 0.00003 1.92980 A4 1.97561 0.00000 0.00000 0.00000 0.00000 1.97560 A5 1.97417 0.00000 0.00000 0.00000 0.00000 1.97417 A6 1.86704 0.00000 0.00000 -0.00004 -0.00004 1.86700 A7 2.00475 0.00000 0.00000 0.00011 0.00011 2.00486 A8 1.89253 0.00000 0.00000 0.00005 0.00005 1.89258 A9 1.89567 0.00000 0.00000 -0.00009 -0.00009 1.89558 A10 1.90230 0.00000 0.00000 -0.00007 -0.00007 1.90223 A11 1.90304 0.00000 0.00000 -0.00002 -0.00002 1.90302 A12 1.86022 0.00000 0.00000 0.00001 0.00001 1.86023 A13 2.00725 -0.00002 0.00000 0.00012 0.00012 2.00737 A14 1.90470 0.00000 0.00000 -0.00013 -0.00013 1.90458 A15 1.89830 0.00001 0.00000 0.00006 0.00006 1.89837 A16 1.89892 0.00001 0.00000 -0.00014 -0.00014 1.89878 A17 1.88617 0.00001 0.00000 0.00010 0.00010 1.88627 A18 1.86321 0.00000 0.00000 -0.00002 -0.00002 1.86319 A19 1.80114 0.00004 0.00000 0.00052 0.00052 1.80167 A20 1.92635 -0.00002 0.00000 -0.00017 -0.00017 1.92618 A21 1.93098 0.00000 0.00000 -0.00004 -0.00004 1.93095 A22 1.95510 0.00000 0.00000 -0.00007 -0.00007 1.95503 A23 1.98307 -0.00003 0.00000 -0.00021 -0.00021 1.98285 A24 1.86790 0.00001 0.00000 -0.00004 -0.00004 1.86786 A25 2.00087 -0.00004 0.00000 0.00012 0.00012 2.00099 A26 2.33576 -0.00016 0.00000 -0.00009 -0.00009 2.33567 A27 1.87286 0.00019 0.00000 0.00001 0.00001 1.87287 A28 1.93086 0.00002 0.00000 0.00007 0.00007 1.93093 A29 2.05209 -0.00001 0.00000 -0.00016 -0.00016 2.05193 A30 2.12345 0.00000 0.00000 0.00001 0.00001 2.12345 A31 1.95001 0.00001 0.00000 0.00009 0.00009 1.95010 A32 1.89325 0.00000 0.00000 0.00018 0.00018 1.89343 A33 1.94074 0.00000 0.00000 -0.00013 -0.00013 1.94061 A34 1.91686 -0.00001 0.00000 -0.00004 -0.00004 1.91682 A35 1.91459 0.00000 0.00000 -0.00010 -0.00010 1.91449 A36 1.84533 0.00000 0.00000 -0.00001 -0.00001 1.84532 A37 2.09153 0.00002 0.00000 -0.00010 -0.00010 2.09143 A38 2.02419 -0.00001 0.00000 0.00022 0.00022 2.02441 A39 2.15350 0.00000 0.00000 -0.00016 -0.00016 2.15334 A40 1.89333 0.00020 0.00000 -0.00009 -0.00009 1.89324 A41 2.23659 -0.00016 0.00000 0.00006 0.00006 2.23666 A42 2.14773 -0.00004 0.00000 0.00002 0.00002 2.14776 A43 1.93241 0.00003 0.00000 0.00032 0.00032 1.93272 A44 1.90177 -0.00001 0.00000 -0.00003 -0.00003 1.90174 A45 1.93446 -0.00002 0.00000 -0.00014 -0.00014 1.93432 A46 1.92235 -0.00001 0.00000 -0.00002 -0.00002 1.92233 A47 1.92086 0.00000 0.00000 -0.00011 -0.00011 1.92075 A48 1.85025 0.00000 0.00000 -0.00003 -0.00003 1.85022 A49 1.94368 0.00000 0.00000 0.00029 0.00029 1.94397 A50 1.91927 0.00000 0.00000 -0.00011 -0.00011 1.91916 A51 1.90871 0.00000 0.00000 -0.00003 -0.00003 1.90868 A52 1.92083 0.00000 0.00000 -0.00008 -0.00008 1.92075 A53 1.91328 0.00000 0.00000 -0.00006 -0.00006 1.91322 A54 1.85600 0.00000 0.00000 -0.00003 -0.00003 1.85597 A55 1.94815 0.00000 0.00000 0.00019 0.00019 1.94834 A56 1.90714 0.00000 0.00000 0.00005 0.00005 1.90719 A57 1.91781 0.00000 0.00000 -0.00015 -0.00015 1.91766 A58 1.91238 0.00000 0.00000 0.00006 0.00006 1.91245 A59 1.92060 0.00000 0.00000 -0.00016 -0.00016 1.92044 A60 1.85541 0.00000 0.00000 0.00000 0.00000 1.85541 D1 -0.88101 0.00000 0.00000 0.00017 0.00017 -0.88084 D2 1.25143 -0.00001 0.00000 0.00019 0.00019 1.25162 D3 -3.01679 0.00000 0.00000 0.00018 0.00018 -3.01661 D4 1.22994 0.00000 0.00000 0.00018 0.00018 1.23013 D5 -2.92080 0.00000 0.00000 0.00020 0.00020 -2.92060 D6 -0.90584 0.00000 0.00000 0.00019 0.00019 -0.90565 D7 -2.99590 0.00000 0.00000 0.00005 0.00005 -2.99585 D8 -0.86346 -0.00001 0.00000 0.00007 0.00007 -0.86339 D9 1.15150 -0.00001 0.00000 0.00006 0.00006 1.15156 D10 1.08978 0.00001 0.00000 -0.00001 -0.00001 1.08977 D11 -1.45909 0.00001 0.00000 0.00011 0.00011 -1.45897 D12 -0.98171 0.00002 0.00000 0.00008 0.00008 -0.98163 D13 2.75261 0.00001 0.00000 0.00020 0.00020 2.75281 D14 -3.10897 0.00001 0.00000 0.00014 0.00014 -3.10883 D15 0.62535 0.00001 0.00000 0.00026 0.00026 0.62561 D16 0.81647 -0.00001 0.00000 -0.00077 -0.00077 0.81570 D17 2.95556 -0.00001 0.00000 -0.00097 -0.00097 2.95460 D18 -1.30112 -0.00001 0.00000 -0.00103 -0.00103 -1.30214 D19 -1.31069 0.00000 0.00000 -0.00085 -0.00085 -1.31154 D20 0.82841 -0.00001 0.00000 -0.00105 -0.00105 0.82736 D21 2.85492 0.00000 0.00000 -0.00111 -0.00111 2.85380 D22 2.94827 0.00000 0.00000 -0.00082 -0.00082 2.94745 D23 -1.19582 -0.00001 0.00000 -0.00102 -0.00102 -1.19683 D24 0.83069 0.00000 0.00000 -0.00108 -0.00108 0.82961 D25 -0.80411 -0.00001 0.00000 0.00091 0.00091 -0.80319 D26 1.28781 0.00000 0.00000 0.00105 0.00105 1.28886 D27 -2.93127 0.00000 0.00000 0.00087 0.00087 -2.93039 D28 -2.94631 0.00000 0.00000 0.00111 0.00111 -2.94520 D29 -0.85439 0.00001 0.00000 0.00124 0.00124 -0.85314 D30 1.20972 0.00001 0.00000 0.00107 0.00107 1.21079 D31 1.32006 0.00000 0.00000 0.00115 0.00115 1.32121 D32 -2.87120 0.00001 0.00000 0.00129 0.00129 -2.86991 D33 -0.80710 0.00001 0.00000 0.00111 0.00111 -0.80598 D34 1.05960 -0.00001 0.00000 -0.00084 -0.00084 1.05877 D35 -1.61744 -0.00003 0.00000 -0.00098 -0.00098 -1.61842 D36 -1.01244 0.00000 0.00000 -0.00091 -0.00091 -1.01335 D37 2.59370 -0.00003 0.00000 -0.00106 -0.00106 2.59265 D38 -3.13187 0.00001 0.00000 -0.00065 -0.00065 -3.13252 D39 0.47427 -0.00002 0.00000 -0.00080 -0.00080 0.47347 D40 -1.32115 0.00002 0.00000 0.00057 0.00057 -1.32058 D41 1.19954 0.00002 0.00000 0.00038 0.00038 1.19992 D42 1.47509 -0.00004 0.00000 0.00064 0.00064 1.47573 D43 -2.28741 -0.00003 0.00000 0.00045 0.00045 -2.28696 D44 3.08147 0.00001 0.00000 0.00003 0.00003 3.08149 D45 0.05130 0.00001 0.00000 0.00002 0.00002 0.05132 D46 0.38053 0.00002 0.00000 -0.00013 -0.00013 0.38040 D47 -2.64963 0.00002 0.00000 -0.00014 -0.00014 -2.64977 D48 -0.55517 0.00000 0.00000 -0.00036 -0.00036 -0.55552 D49 2.41370 0.00001 0.00000 -0.00064 -0.00064 2.41306 D50 1.56029 0.00000 0.00000 -0.00022 -0.00022 1.56006 D51 -1.75403 0.00001 0.00000 -0.00051 -0.00051 -1.75454 D52 -2.70081 0.00000 0.00000 -0.00020 -0.00020 -2.70101 D53 0.26806 0.00001 0.00000 -0.00048 -0.00048 0.26758 D54 0.85468 0.00000 0.00000 -0.00006 -0.00006 0.85462 D55 -1.26332 0.00000 0.00000 -0.00029 -0.00029 -1.26362 D56 2.99041 -0.00001 0.00000 -0.00023 -0.00023 2.99017 D57 -1.24703 -0.00001 0.00000 -0.00032 -0.00032 -1.24734 D58 2.91816 -0.00001 0.00000 -0.00055 -0.00055 2.91760 D59 0.88870 -0.00001 0.00000 -0.00050 -0.00050 0.88820 D60 3.01513 0.00000 0.00000 -0.00023 -0.00023 3.01490 D61 0.89712 0.00000 0.00000 -0.00047 -0.00047 0.89666 D62 -1.13233 -0.00001 0.00000 -0.00041 -0.00041 -1.13274 D63 -2.60805 -0.00001 0.00000 0.00001 0.00001 -2.60804 D64 0.42901 -0.00002 0.00000 0.00002 0.00002 0.42903 D65 0.71965 -0.00002 0.00000 0.00028 0.00028 0.71993 D66 -2.52647 -0.00003 0.00000 0.00029 0.00029 -2.52618 D67 2.46013 0.00003 0.00000 0.00069 0.00069 2.46082 D68 -1.70627 0.00003 0.00000 0.00084 0.00084 -1.70543 D69 0.32330 0.00002 0.00000 0.00071 0.00071 0.32401 D70 -0.55530 0.00002 0.00000 0.00069 0.00069 -0.55461 D71 1.56149 0.00001 0.00000 0.00084 0.00084 1.56233 D72 -2.69212 0.00000 0.00000 0.00070 0.00070 -2.69142 D73 0.83542 0.00001 0.00000 -0.00107 -0.00107 0.83435 D74 2.96942 0.00000 0.00000 -0.00105 -0.00105 2.96837 D75 -1.28185 0.00000 0.00000 -0.00117 -0.00117 -1.28302 D76 -1.26917 0.00000 0.00000 -0.00122 -0.00122 -1.27039 D77 0.86483 0.00000 0.00000 -0.00120 -0.00120 0.86363 D78 2.89674 0.00000 0.00000 -0.00132 -0.00132 2.89542 D79 2.98016 0.00001 0.00000 -0.00111 -0.00111 2.97905 D80 -1.16903 0.00000 0.00000 -0.00109 -0.00109 -1.17011 D81 0.86288 0.00000 0.00000 -0.00120 -0.00120 0.86168 D82 -1.02846 0.00001 0.00000 0.00085 0.00085 -1.02761 D83 1.08649 0.00001 0.00000 0.00108 0.00108 1.08757 D84 3.12060 0.00001 0.00000 0.00102 0.00102 3.12162 D85 3.12162 0.00001 0.00000 0.00085 0.00085 3.12247 D86 -1.04661 0.00001 0.00000 0.00107 0.00107 -1.04553 D87 0.98750 0.00001 0.00000 0.00102 0.00102 0.98852 D88 1.08614 0.00001 0.00000 0.00096 0.00096 1.08711 D89 -3.08208 0.00001 0.00000 0.00119 0.00119 -3.08089 D90 -1.04798 0.00001 0.00000 0.00114 0.00114 -1.04684 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004390 0.001800 NO RMS Displacement 0.000865 0.001200 YES Predicted change in Energy=-1.406701D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.675049 -1.341099 -0.415180 2 6 0 2.828044 -0.328843 -0.725628 3 6 0 2.471484 1.157587 -0.484758 4 6 0 1.757900 1.454593 0.875085 5 6 0 0.722563 0.398420 0.952280 6 6 0 1.234379 -0.942280 0.955651 7 1 0 3.391753 1.764316 -0.543366 8 1 0 3.703313 -0.594263 -0.103935 9 1 0 3.137491 -0.459051 -1.777439 10 1 0 0.876855 -1.246445 -1.173730 11 1 0 2.045632 -2.377328 -0.465908 12 1 0 2.479412 1.389575 1.710445 13 1 0 1.346731 2.477192 0.882765 14 1 0 1.791419 -1.334100 1.793221 15 1 0 1.809793 1.501966 -1.302127 16 6 0 -2.158882 -1.553183 -0.041256 17 6 0 -1.084151 -0.968984 0.822447 18 6 0 -0.616613 0.330070 0.572095 19 6 0 -1.432126 1.369412 -0.126075 20 6 0 -2.371132 0.722245 -1.158304 21 6 0 -3.125892 -0.472517 -0.557000 22 1 0 -0.833445 -1.531703 1.715159 23 1 0 -1.678685 -2.070263 -0.900045 24 1 0 -2.726662 -2.334212 0.499900 25 1 0 -2.021938 1.931375 0.627624 26 1 0 -0.779959 2.114621 -0.620949 27 1 0 -3.089004 1.471954 -1.537431 28 1 0 -1.780266 0.386889 -2.032450 29 1 0 -3.765043 -0.125435 0.277907 30 1 0 -3.808017 -0.907209 -1.310006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565388 0.000000 3 C 2.623468 1.547458 0.000000 4 C 3.080186 2.624527 1.564158 0.000000 5 C 2.408963 2.788788 2.387496 1.481007 0.000000 6 C 1.494130 2.396408 2.831016 2.454703 1.435076 7 H 3.550649 2.175386 1.103834 2.185728 3.350702 8 H 2.183688 1.105914 2.175179 2.990138 3.314495 9 H 2.184605 1.104091 2.174421 3.549816 3.744129 10 H 1.105202 2.202255 2.965956 3.502784 2.692453 11 H 1.101669 2.208147 3.560523 4.069972 3.386229 12 H 3.552726 3.001493 2.207441 1.105727 2.154930 13 H 4.046208 3.557394 2.208291 1.102192 2.171569 14 H 2.211476 2.903400 3.443861 2.936138 2.202557 15 H 2.981250 2.172798 1.106582 2.178345 2.735367 16 C 3.857956 5.180425 5.383796 5.022706 3.619197 17 C 3.046862 4.255770 4.344379 3.735471 2.269551 18 C 3.003203 3.739507 3.367204 2.644743 1.393773 19 C 4.133399 4.625212 3.925773 3.344524 2.597760 20 C 4.602304 5.321976 4.908576 4.660463 3.759039 21 C 4.880941 5.958056 5.830359 5.442063 4.224579 22 H 3.296546 4.561887 4.795255 4.042123 2.593939 23 H 3.466165 4.834622 5.274029 5.233146 3.910434 24 H 4.604205 6.031433 6.339001 5.882780 4.423695 25 H 5.046211 5.519258 4.693292 3.817818 3.160323 26 H 4.243985 4.358803 3.392101 3.019020 2.770915 27 H 5.645256 6.238056 5.667978 5.414149 4.677518 28 H 4.188163 4.843199 4.589849 4.702380 3.895240 29 H 5.617188 6.672125 6.412649 5.775466 4.568129 30 H 5.572521 6.686801 6.661573 6.429010 5.229604 6 7 8 9 10 6 C 0.000000 7 H 3.771866 0.000000 8 H 2.709146 2.419311 0.000000 9 H 3.365283 2.555572 1.771738 0.000000 10 H 2.180506 3.973255 3.091710 2.468791 0.000000 11 H 2.176769 4.355600 2.461352 2.567500 1.773682 12 H 2.749067 2.460175 2.953899 4.001977 4.223181 13 H 3.422094 2.593098 3.995108 4.347992 4.279653 14 H 1.079508 4.197724 2.793188 3.915001 3.105947 15 H 3.376833 1.774018 3.068429 2.415428 2.905275 16 C 3.589046 6.485943 5.940436 5.680055 3.254579 17 C 2.322507 5.419417 4.890645 4.984145 2.811983 18 C 2.278632 4.400944 4.469135 4.498479 2.786351 19 C 3.691112 4.857971 5.498113 5.191501 3.643032 20 C 4.498796 5.888540 6.304266 5.667779 3.798078 21 C 4.639048 6.890813 6.845300 6.381193 4.123264 22 H 2.280388 5.815236 4.976954 5.396032 3.369299 23 H 3.633442 6.367146 5.637222 5.153773 2.698956 24 H 4.223155 7.437831 6.688544 6.564358 4.119419 25 H 4.355353 5.541406 6.300201 6.173992 4.663306 26 H 3.985960 4.187112 5.263562 4.827802 3.787791 27 H 5.543972 6.563067 7.242909 6.523467 4.821826 28 H 4.447868 5.555579 5.895038 4.996497 3.235038 29 H 5.110851 7.447507 7.492792 7.209765 4.991104 30 H 5.528128 7.717608 7.613976 6.975631 4.699115 11 12 13 14 15 11 H 0.000000 12 H 4.371983 0.000000 13 H 5.086624 1.775086 0.000000 14 H 2.501322 2.810443 3.943681 0.000000 15 H 3.975400 3.088140 2.437056 4.198188 0.000000 16 C 4.305517 5.765592 5.420983 4.360983 5.164699 17 C 3.665901 4.364667 4.217695 3.056895 4.358247 18 C 3.936369 3.464644 2.925982 3.171628 3.282299 19 C 5.123314 4.321266 3.157053 4.624274 3.451189 20 C 5.440089 5.674754 4.590023 5.501534 4.255442 21 C 5.511920 6.326779 5.547799 5.517772 5.367941 22 H 3.709612 4.416889 4.638673 2.633449 5.029301 23 H 3.762087 6.006239 5.745512 4.453901 5.009189 24 H 4.869233 6.514232 6.315753 4.804785 6.208300 25 H 6.025434 4.661352 3.422126 5.153992 4.311669 26 H 5.309012 4.072418 2.629720 4.932938 2.747028 27 H 6.506121 6.446917 5.152048 6.541078 4.904537 28 H 4.973172 5.758429 4.758778 5.509491 3.829530 29 H 6.276003 6.583360 5.767994 5.884837 6.018615 30 H 6.094174 7.343712 6.544757 6.416068 6.112608 16 17 18 19 20 16 C 0.000000 17 C 1.497437 0.000000 18 C 2.510266 1.403143 0.000000 19 C 3.012794 2.547328 1.494234 0.000000 20 C 2.543702 2.905160 2.495280 1.538199 0.000000 21 C 1.539137 2.513576 2.866267 2.539142 1.535801 22 H 2.200508 1.084638 2.195407 3.487840 3.962518 23 H 1.111522 2.129147 3.009451 3.534287 2.888647 24 H 1.106901 2.160030 3.399400 3.972971 3.495421 25 H 3.550817 3.054421 2.131244 1.109839 2.184828 26 H 3.961093 3.418267 2.152826 1.107049 2.181581 27 H 3.500731 3.942922 3.444810 2.178918 1.105052 28 H 2.805723 3.236264 2.853239 2.172744 1.107121 29 H 2.172575 2.862740 3.194784 2.800048 2.173534 30 H 2.178683 3.459859 3.906178 3.497078 2.177790 21 22 23 24 25 21 C 0.000000 22 H 3.397042 0.000000 23 H 2.182861 2.800673 0.000000 24 H 2.177690 2.388545 1.768550 0.000000 25 H 2.898404 3.819444 4.297058 4.325296 0.000000 26 H 3.492961 4.330813 4.289389 4.983781 1.770601 27 H 2.177974 4.968786 3.865561 4.332309 2.457063 28 H 2.173991 4.315325 2.707444 3.835733 3.085423 29 H 1.107271 3.554932 3.085906 2.450757 2.718673 30 H 1.105110 4.288320 2.460655 2.545865 3.873247 26 27 28 29 30 26 H 0.000000 27 H 2.566057 0.000000 28 H 2.444997 1.770651 0.000000 29 H 3.838817 2.510802 3.088618 0.000000 30 H 4.333058 2.495819 2.511650 1.770447 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 1.500755 -1.437154 -0.667789 2 6 0 2.725172 -0.513515 -0.981052 3 6 0 2.541201 0.969556 -0.579453 4 6 0 1.963920 1.199336 0.856005 5 6 0 0.834538 0.243696 0.924066 6 6 0 1.205434 -1.133471 0.765036 7 1 0 3.511846 1.489031 -0.659716 8 1 0 3.612149 -0.919965 -0.460365 9 1 0 2.941301 -0.569635 -2.062328 10 1 0 0.662688 -1.193896 -1.345979 11 1 0 1.758688 -2.494011 -0.841565 12 1 0 2.734610 0.985249 1.619443 13 1 0 1.661159 2.250726 0.989202 14 1 0 1.779709 -1.655937 1.515086 15 1 0 1.859746 1.452989 -1.305013 16 6 0 -2.296715 -1.319804 0.002487 17 6 0 -1.107152 -0.926965 0.822814 18 6 0 -0.528970 0.340016 0.651723 19 6 0 -1.283172 1.514979 0.119391 20 6 0 -2.356955 1.063258 -0.885097 21 6 0 -3.183533 -0.107258 -0.332516 22 1 0 -0.850177 -1.595037 1.637727 23 1 0 -1.936528 -1.794177 -0.935977 24 1 0 -2.899935 -2.092320 0.516857 25 1 0 -1.755259 2.054435 0.966659 26 1 0 -0.596490 2.239499 -0.359249 27 1 0 -3.020390 1.910992 -1.134774 28 1 0 -1.869532 0.759915 -1.831732 29 1 0 -3.720549 0.216097 0.580229 30 1 0 -3.960174 -0.399993 -1.062177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7439763 0.6596567 0.5866571 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 416.0328612800 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 0.000040 -0.000044 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) = 0.879298385401E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0020 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 -0.000027607 0.000001310 0.000022413 2 6 -0.000001827 0.000001147 0.000003397 3 6 -0.000005546 -0.000008332 -0.000001051 4 6 -0.000018131 0.000002279 0.000017365 5 6 0.000019205 -0.000036490 0.000000946 6 6 0.000068159 0.000027071 -0.000016956 7 1 0.000003309 -0.000004242 0.000002606 8 1 -0.000002664 0.000001249 0.000004135 9 1 0.000001663 -0.000002912 0.000000776 10 1 -0.000007739 0.000013285 0.000001307 11 1 -0.000007512 -0.000002382 -0.000003254 12 1 -0.000000594 0.000008250 0.000002060 13 1 -0.000016694 -0.000006094 -0.000010405 14 1 0.000008953 0.000016535 -0.000001829 15 1 0.000001785 0.000006271 0.000000323 16 6 0.000003485 0.000004814 0.000038031 17 6 -0.000037440 0.000080729 -0.000049656 18 6 -0.000037120 -0.000066166 0.000032489 19 6 0.000038861 -0.000002457 -0.000023213 20 6 0.000000788 -0.000020234 0.000016117 21 6 -0.000001797 0.000021827 0.000003236 22 1 0.000014287 -0.000025594 -0.000031192 23 1 0.000000435 -0.000015530 -0.000000025 24 1 -0.000002233 0.000002869 0.000003513 25 1 0.000008198 0.000006372 0.000004525 26 1 0.000002305 -0.000003141 -0.000002718 27 1 0.000000448 0.000003718 0.000006072 28 1 -0.000007193 0.000000081 -0.000003478 29 1 -0.000008347 -0.000001501 -0.000007659 30 1 0.000010563 -0.000002729 -0.000007876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080729 RMS 0.000019787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112372 RMS 0.000017369 Search for a saddle point. Step number 35 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04101 0.00103 0.00209 0.00386 0.00725 Eigenvalues --- 0.01050 0.01366 0.01505 0.01726 0.02130 Eigenvalues --- 0.02497 0.02843 0.03093 0.03099 0.03111 Eigenvalues --- 0.03141 0.03312 0.03409 0.03425 0.03462 Eigenvalues --- 0.03573 0.03856 0.04469 0.04506 0.04656 Eigenvalues --- 0.04742 0.05553 0.05935 0.06150 0.06574 Eigenvalues --- 0.06640 0.06743 0.06787 0.07050 0.07168 Eigenvalues --- 0.07191 0.07248 0.07295 0.07740 0.08406 Eigenvalues --- 0.09011 0.09278 0.09510 0.09543 0.09816 Eigenvalues --- 0.11643 0.13062 0.13326 0.14010 0.14487 Eigenvalues --- 0.16237 0.16529 0.20329 0.24411 0.24485 Eigenvalues --- 0.24677 0.24768 0.25255 0.25389 0.25400 Eigenvalues --- 0.25410 0.25438 0.25456 0.25564 0.25582 Eigenvalues --- 0.26305 0.26377 0.26956 0.27025 0.27507 Eigenvalues --- 0.27530 0.30701 0.31055 0.34434 0.34472 Eigenvalues --- 0.35436 0.35799 0.38137 0.39093 0.43102 Eigenvalues --- 0.43766 0.48447 0.54799 0.61241 Eigenvectors required to have negative eigenvalues: A27 D65 A40 D40 A25 1 0.27838 -0.27123 0.24470 -0.22756 -0.18938 D66 D42 D34 A41 D36 1 -0.16538 -0.16295 0.15493 -0.15238 0.14359 RFO step: Lambda0=2.403810436D-07 Lambda=-4.71561268D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101025 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95815 -0.00001 0.00000 -0.00005 -0.00005 2.95810 R2 2.82350 -0.00004 0.00000 -0.00009 -0.00009 2.82341 R3 2.08853 0.00001 0.00000 0.00006 0.00006 2.08859 R4 2.08185 0.00000 0.00000 -0.00001 -0.00001 2.08184 R5 2.92427 -0.00001 0.00000 0.00002 0.00002 2.92430 R6 2.08988 0.00000 0.00000 0.00001 0.00001 2.08988 R7 2.08643 0.00000 0.00000 0.00002 0.00002 2.08645 R8 2.95583 -0.00001 0.00000 0.00001 0.00001 2.95584 R9 2.08594 0.00000 0.00000 0.00004 0.00004 2.08598 R10 2.09114 0.00000 0.00000 -0.00001 -0.00001 2.09112 R11 2.79870 -0.00002 0.00000 -0.00014 -0.00014 2.79856 R12 2.08952 0.00000 0.00000 -0.00003 -0.00003 2.08949 R13 2.08284 0.00000 0.00000 0.00005 0.00005 2.08289 R14 2.71190 -0.00003 0.00000 0.00011 0.00011 2.71201 R15 2.63385 0.00002 0.00000 -0.00017 -0.00017 2.63368 R16 2.03997 0.00000 0.00000 0.00000 0.00000 2.03997 R17 2.82975 -0.00002 0.00000 -0.00007 -0.00007 2.82968 R18 2.90855 0.00000 0.00000 0.00003 0.00003 2.90858 R19 2.10047 0.00001 0.00000 0.00003 0.00003 2.10050 R20 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 R21 2.65156 -0.00005 0.00000 -0.00007 -0.00007 2.65148 R22 2.04967 -0.00001 0.00000 0.00002 0.00002 2.04969 R23 2.82369 -0.00002 0.00000 -0.00008 -0.00008 2.82361 R24 2.90677 0.00000 0.00000 0.00003 0.00003 2.90680 R25 2.09729 0.00000 0.00000 0.00000 0.00000 2.09730 R26 2.09202 0.00000 0.00000 0.00003 0.00003 2.09205 R27 2.90224 -0.00001 0.00000 -0.00007 -0.00007 2.90217 R28 2.08825 0.00000 0.00000 0.00005 0.00005 2.08830 R29 2.09215 0.00000 0.00000 -0.00001 -0.00001 2.09215 R30 2.09244 0.00000 0.00000 -0.00002 -0.00002 2.09242 R31 2.08836 0.00000 0.00000 0.00004 0.00004 2.08839 A1 1.79936 0.00000 0.00000 -0.00009 -0.00010 1.79927 A2 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A3 1.92980 0.00000 0.00000 0.00009 0.00009 1.92989 A4 1.97560 0.00000 0.00000 -0.00009 -0.00009 1.97551 A5 1.97417 0.00000 0.00000 0.00008 0.00008 1.97425 A6 1.86700 0.00000 0.00000 0.00002 0.00002 1.86702 A7 2.00486 -0.00001 0.00000 0.00015 0.00014 2.00501 A8 1.89258 0.00000 0.00000 -0.00002 -0.00002 1.89256 A9 1.89558 0.00000 0.00000 -0.00004 -0.00004 1.89554 A10 1.90223 0.00000 0.00000 0.00000 0.00000 1.90222 A11 1.90302 0.00000 0.00000 -0.00008 -0.00008 1.90294 A12 1.86023 0.00000 0.00000 -0.00001 -0.00001 1.86022 A13 2.00737 0.00000 0.00000 0.00036 0.00036 2.00772 A14 1.90458 0.00000 0.00000 -0.00020 -0.00020 1.90438 A15 1.89837 0.00000 0.00000 0.00002 0.00002 1.89838 A16 1.89878 0.00000 0.00000 -0.00012 -0.00012 1.89865 A17 1.88627 0.00000 0.00000 -0.00006 -0.00006 1.88621 A18 1.86319 0.00000 0.00000 -0.00001 -0.00001 1.86318 A19 1.80167 0.00000 0.00000 0.00016 0.00016 1.80183 A20 1.92618 0.00000 0.00000 0.00013 0.00013 1.92631 A21 1.93095 0.00000 0.00000 -0.00019 -0.00019 1.93076 A22 1.95503 0.00000 0.00000 0.00014 0.00014 1.95517 A23 1.98285 -0.00001 0.00000 -0.00028 -0.00028 1.98257 A24 1.86786 0.00000 0.00000 0.00005 0.00005 1.86790 A25 2.00099 0.00000 0.00000 0.00042 0.00042 2.00141 A26 2.33567 -0.00009 0.00000 0.00010 0.00010 2.33577 A27 1.87287 0.00008 0.00000 -0.00045 -0.00045 1.87243 A28 1.93093 0.00000 0.00000 -0.00027 -0.00027 1.93066 A29 2.05193 0.00002 0.00000 0.00016 0.00016 2.05209 A30 2.12345 -0.00001 0.00000 -0.00004 -0.00004 2.12341 A31 1.95010 0.00000 0.00000 -0.00019 -0.00019 1.94991 A32 1.89343 0.00000 0.00000 0.00013 0.00013 1.89356 A33 1.94061 0.00000 0.00000 0.00005 0.00005 1.94066 A34 1.91682 0.00000 0.00000 0.00011 0.00011 1.91693 A35 1.91449 0.00001 0.00000 -0.00002 -0.00002 1.91447 A36 1.84532 0.00000 0.00000 -0.00007 -0.00007 1.84525 A37 2.09143 0.00002 0.00000 0.00009 0.00009 2.09152 A38 2.02441 -0.00003 0.00000 -0.00048 -0.00048 2.02393 A39 2.15334 0.00001 0.00000 0.00029 0.00029 2.15363 A40 1.89324 0.00011 0.00000 -0.00011 -0.00011 1.89313 A41 2.23666 -0.00011 0.00000 -0.00029 -0.00029 2.23637 A42 2.14776 -0.00001 0.00000 0.00034 0.00034 2.14810 A43 1.93272 0.00000 0.00000 0.00015 0.00015 1.93287 A44 1.90174 0.00000 0.00000 0.00002 0.00002 1.90176 A45 1.93432 -0.00001 0.00000 -0.00009 -0.00009 1.93423 A46 1.92233 0.00000 0.00000 0.00011 0.00011 1.92244 A47 1.92075 0.00001 0.00000 -0.00017 -0.00017 1.92058 A48 1.85022 0.00000 0.00000 -0.00003 -0.00003 1.85019 A49 1.94397 0.00000 0.00000 0.00041 0.00041 1.94438 A50 1.91916 0.00000 0.00000 -0.00023 -0.00023 1.91894 A51 1.90868 0.00000 0.00000 0.00002 0.00002 1.90870 A52 1.92075 0.00000 0.00000 -0.00016 -0.00016 1.92059 A53 1.91322 0.00000 0.00000 -0.00004 -0.00004 1.91318 A54 1.85597 0.00000 0.00000 -0.00003 -0.00003 1.85594 A55 1.94834 -0.00001 0.00000 0.00016 0.00016 1.94850 A56 1.90719 0.00001 0.00000 0.00007 0.00007 1.90726 A57 1.91766 0.00000 0.00000 -0.00015 -0.00015 1.91751 A58 1.91245 0.00000 0.00000 0.00002 0.00002 1.91246 A59 1.92044 0.00000 0.00000 -0.00013 -0.00013 1.92031 A60 1.85541 0.00000 0.00000 0.00003 0.00003 1.85544 D1 -0.88084 0.00000 0.00000 -0.00009 -0.00009 -0.88093 D2 1.25162 0.00000 0.00000 -0.00001 -0.00001 1.25161 D3 -3.01661 0.00000 0.00000 -0.00005 -0.00005 -3.01666 D4 1.23013 -0.00001 0.00000 -0.00025 -0.00025 1.22988 D5 -2.92060 -0.00001 0.00000 -0.00017 -0.00017 -2.92077 D6 -0.90565 -0.00001 0.00000 -0.00021 -0.00021 -0.90586 D7 -2.99585 0.00000 0.00000 -0.00017 -0.00017 -2.99602 D8 -0.86339 0.00000 0.00000 -0.00009 -0.00009 -0.86349 D9 1.15156 0.00000 0.00000 -0.00014 -0.00014 1.15142 D10 1.08977 0.00001 0.00000 0.00042 0.00042 1.09018 D11 -1.45897 0.00000 0.00000 0.00067 0.00067 -1.45831 D12 -0.98163 0.00001 0.00000 0.00052 0.00052 -0.98111 D13 2.75281 0.00000 0.00000 0.00077 0.00077 2.75358 D14 -3.10883 0.00001 0.00000 0.00050 0.00050 -3.10833 D15 0.62561 0.00000 0.00000 0.00076 0.00076 0.62637 D16 0.81570 0.00000 0.00000 -0.00095 -0.00095 0.81475 D17 2.95460 0.00000 0.00000 -0.00101 -0.00101 2.95359 D18 -1.30214 0.00000 0.00000 -0.00113 -0.00113 -1.30327 D19 -1.31154 0.00000 0.00000 -0.00102 -0.00102 -1.31256 D20 0.82736 0.00000 0.00000 -0.00108 -0.00108 0.82628 D21 2.85380 0.00000 0.00000 -0.00119 -0.00119 2.85261 D22 2.94745 0.00000 0.00000 -0.00096 -0.00096 2.94649 D23 -1.19683 0.00000 0.00000 -0.00102 -0.00102 -1.19786 D24 0.82961 0.00000 0.00000 -0.00114 -0.00114 0.82847 D25 -0.80319 0.00000 0.00000 0.00144 0.00144 -0.80175 D26 1.28886 0.00000 0.00000 0.00176 0.00176 1.29062 D27 -2.93039 0.00001 0.00000 0.00178 0.00178 -2.92861 D28 -2.94520 0.00000 0.00000 0.00155 0.00155 -2.94365 D29 -0.85314 0.00000 0.00000 0.00186 0.00186 -0.85128 D30 1.21079 0.00001 0.00000 0.00189 0.00189 1.21267 D31 1.32121 0.00000 0.00000 0.00166 0.00166 1.32287 D32 -2.86991 0.00000 0.00000 0.00197 0.00197 -2.86794 D33 -0.80598 0.00001 0.00000 0.00200 0.00200 -0.80399 D34 1.05877 0.00001 0.00000 -0.00085 -0.00085 1.05791 D35 -1.61842 -0.00001 0.00000 -0.00099 -0.00099 -1.61941 D36 -1.01335 0.00000 0.00000 -0.00117 -0.00117 -1.01453 D37 2.59265 -0.00001 0.00000 -0.00131 -0.00131 2.59133 D38 -3.13252 0.00000 0.00000 -0.00113 -0.00113 -3.13365 D39 0.47347 -0.00001 0.00000 -0.00127 -0.00127 0.47221 D40 -1.32058 -0.00002 0.00000 -0.00012 -0.00012 -1.32070 D41 1.19992 0.00000 0.00000 -0.00031 -0.00031 1.19961 D42 1.47573 -0.00005 0.00000 0.00007 0.00007 1.47579 D43 -2.28696 -0.00003 0.00000 -0.00012 -0.00012 -2.28708 D44 3.08149 0.00001 0.00000 0.00022 0.00022 3.08172 D45 0.05132 0.00001 0.00000 0.00076 0.00076 0.05208 D46 0.38040 0.00001 0.00000 -0.00007 -0.00007 0.38033 D47 -2.64977 0.00001 0.00000 0.00047 0.00047 -2.64930 D48 -0.55552 0.00001 0.00000 -0.00018 -0.00018 -0.55570 D49 2.41306 0.00001 0.00000 -0.00075 -0.00075 2.41231 D50 1.56006 0.00001 0.00000 -0.00008 -0.00008 1.55998 D51 -1.75454 0.00001 0.00000 -0.00064 -0.00064 -1.75518 D52 -2.70101 0.00000 0.00000 -0.00005 -0.00005 -2.70106 D53 0.26758 0.00001 0.00000 -0.00062 -0.00062 0.26696 D54 0.85462 -0.00001 0.00000 0.00019 0.00019 0.85481 D55 -1.26362 -0.00001 0.00000 0.00002 0.00002 -1.26360 D56 2.99017 -0.00001 0.00000 0.00003 0.00003 2.99020 D57 -1.24734 0.00000 0.00000 0.00008 0.00008 -1.24727 D58 2.91760 0.00000 0.00000 -0.00009 -0.00009 2.91751 D59 0.88820 0.00000 0.00000 -0.00008 -0.00008 0.88812 D60 3.01490 0.00000 0.00000 0.00011 0.00011 3.01500 D61 0.89666 0.00000 0.00000 -0.00006 -0.00006 0.89659 D62 -1.13274 0.00000 0.00000 -0.00005 -0.00005 -1.13279 D63 -2.60804 -0.00001 0.00000 -0.00015 -0.00015 -2.60819 D64 0.42903 -0.00002 0.00000 -0.00070 -0.00070 0.42833 D65 0.71993 -0.00001 0.00000 0.00054 0.00054 0.72047 D66 -2.52618 -0.00002 0.00000 -0.00001 -0.00001 -2.52620 D67 2.46082 0.00002 0.00000 0.00099 0.00099 2.46181 D68 -1.70543 0.00002 0.00000 0.00124 0.00124 -1.70419 D69 0.32401 0.00001 0.00000 0.00116 0.00116 0.32517 D70 -0.55461 0.00001 0.00000 0.00163 0.00163 -0.55298 D71 1.56233 0.00001 0.00000 0.00188 0.00188 1.56421 D72 -2.69142 0.00001 0.00000 0.00181 0.00181 -2.68962 D73 0.83435 0.00000 0.00000 -0.00153 -0.00153 0.83282 D74 2.96837 0.00000 0.00000 -0.00161 -0.00161 2.96677 D75 -1.28302 0.00000 0.00000 -0.00176 -0.00176 -1.28478 D76 -1.27039 0.00000 0.00000 -0.00172 -0.00172 -1.27212 D77 0.86363 0.00000 0.00000 -0.00180 -0.00180 0.86182 D78 2.89542 0.00000 0.00000 -0.00195 -0.00195 2.89347 D79 2.97905 0.00000 0.00000 -0.00165 -0.00165 2.97740 D80 -1.17011 0.00000 0.00000 -0.00173 -0.00173 -1.17185 D81 0.86168 0.00000 0.00000 -0.00188 -0.00188 0.85980 D82 -1.02761 0.00000 0.00000 0.00058 0.00058 -1.02703 D83 1.08757 0.00000 0.00000 0.00079 0.00079 1.08836 D84 3.12162 0.00000 0.00000 0.00076 0.00076 3.12238 D85 3.12247 0.00000 0.00000 0.00070 0.00070 3.12317 D86 -1.04553 0.00000 0.00000 0.00091 0.00091 -1.04463 D87 0.98852 0.00001 0.00000 0.00088 0.00088 0.98939 D88 1.08711 0.00000 0.00000 0.00085 0.00085 1.08796 D89 -3.08089 0.00001 0.00000 0.00105 0.00105 -3.07984 D90 -1.04684 0.00001 0.00000 0.00102 0.00102 -1.04582 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004336 0.001800 NO RMS Displacement 0.001010 0.001200 YES Predicted change in Energy=-1.155919D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674401 -1.340708 -0.415626 2 6 0 2.828007 -0.328988 -0.725420 3 6 0 2.472464 1.157607 -0.483987 4 6 0 1.757669 1.454909 0.875159 5 6 0 0.722502 0.398652 0.952055 6 6 0 1.233936 -0.942254 0.955326 7 1 0 3.393456 1.763405 -0.541213 8 1 0 3.703041 -0.595265 -0.103756 9 1 0 3.137497 -0.458897 -1.777265 10 1 0 0.876242 -1.245066 -1.174137 11 1 0 2.044268 -2.377160 -0.466919 12 1 0 2.478446 1.390705 1.711192 13 1 0 1.346009 2.477348 0.881820 14 1 0 1.790976 -1.334215 1.792828 15 1 0 1.812088 1.503136 -1.301923 16 6 0 -2.158484 -1.553529 -0.041184 17 6 0 -1.083772 -0.969013 0.822267 18 6 0 -0.616573 0.330114 0.571882 19 6 0 -1.431692 1.369335 -0.126834 20 6 0 -2.371816 0.722051 -1.157991 21 6 0 -3.125897 -0.472963 -0.556432 22 1 0 -0.833472 -1.531712 1.715120 23 1 0 -1.678440 -2.070484 -0.900155 24 1 0 -2.725941 -2.334742 0.500047 25 1 0 -2.020506 1.932638 0.626649 26 1 0 -0.779165 2.113456 -0.622908 27 1 0 -3.090254 1.471819 -1.536006 28 1 0 -1.781986 0.387078 -2.032977 29 1 0 -3.764899 -0.126134 0.278678 30 1 0 -3.808100 -0.907818 -1.309300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565361 0.000000 3 C 2.623576 1.547470 0.000000 4 C 3.080347 2.624837 1.564161 0.000000 5 C 2.408741 2.788643 2.387592 1.480934 0.000000 6 C 1.494083 2.396260 2.831076 2.455019 1.435132 7 H 3.550555 2.175264 1.103854 2.185654 3.350582 8 H 2.183649 1.105918 2.175191 2.990981 3.314547 9 H 2.184560 1.104101 2.174378 3.549921 3.743899 10 H 1.105236 2.202256 2.965985 3.502342 2.691865 11 H 1.101664 2.208184 3.560648 4.070389 3.386101 12 H 3.553936 3.002768 2.207528 1.105710 2.154948 13 H 4.045832 3.557395 2.208177 1.102220 2.171329 14 H 2.211538 2.903013 3.443471 2.936400 2.202581 15 H 2.981934 2.172815 1.106574 2.178296 2.736330 16 C 3.857008 5.180036 5.384423 5.022613 3.619062 17 C 3.045990 4.255230 4.344609 3.735235 2.269356 18 C 3.002563 3.739323 3.367752 2.644648 1.393682 19 C 4.132257 4.624677 3.926171 3.344149 2.597455 20 C 4.601951 5.322589 4.910299 4.660840 3.759213 21 C 4.880131 5.958041 5.831436 5.441999 4.224384 22 H 3.296360 4.561711 4.795594 4.042209 2.594152 23 H 3.465384 4.834398 5.274824 5.233257 3.910477 24 H 4.603214 6.030851 6.339420 5.882595 4.423518 25 H 5.045143 5.518253 4.692650 3.816357 3.159603 26 H 4.241957 4.357491 3.392054 3.018843 2.770571 27 H 5.645131 6.239052 5.670036 5.414459 4.677525 28 H 4.188996 4.845048 4.592759 4.703900 3.896538 29 H 5.616337 6.672014 6.413606 5.775313 4.567888 30 H 5.571703 6.686843 6.662778 6.429006 5.229430 6 7 8 9 10 6 C 0.000000 7 H 3.771439 0.000000 8 H 2.708973 2.418788 0.000000 9 H 3.365150 2.555771 1.771742 0.000000 10 H 2.180425 3.973394 3.091723 2.468826 0.000000 11 H 2.176780 4.355468 2.461414 2.567467 1.773719 12 H 2.750062 2.459569 2.955968 4.003087 4.223680 13 H 3.422228 2.593604 3.995987 4.347608 4.278318 14 H 1.079507 4.196539 2.792682 3.914699 3.106053 15 H 3.377776 1.774020 3.068321 2.415001 2.905985 16 C 3.588204 6.486611 5.939668 5.679755 3.253966 17 C 2.321679 5.419480 4.889865 4.983664 2.811315 18 C 2.278230 4.401550 4.468991 4.498230 2.785368 19 C 3.690540 4.858915 5.497787 5.190746 3.641221 20 C 4.498608 5.890942 6.304809 5.668392 3.797326 21 C 4.638296 6.892281 6.845017 6.381280 4.122477 22 H 2.280115 5.815132 4.976463 5.395950 3.369435 23 H 3.632857 6.368020 5.636564 5.153619 2.698662 24 H 4.222195 7.438149 6.687464 6.563906 4.118982 25 H 4.354817 5.541076 6.299426 6.172782 4.661736 26 H 3.985067 4.188075 5.262780 4.825948 3.784692 27 H 5.543745 6.566060 7.243827 6.524627 4.821359 28 H 4.448918 5.559212 5.896814 4.998238 3.235379 29 H 5.110015 7.448801 7.492427 7.209765 4.990278 30 H 5.527372 7.719314 7.613689 6.975804 4.698411 11 12 13 14 15 11 H 0.000000 12 H 4.373726 0.000000 13 H 5.086541 1.775124 0.000000 14 H 2.501669 2.811489 3.944102 0.000000 15 H 3.975906 3.087967 2.436196 4.198630 0.000000 16 C 4.303806 5.765454 5.420459 4.360038 5.167021 17 C 3.664630 4.364385 4.217201 3.056065 4.360013 18 C 3.935545 3.464394 2.925475 3.171276 3.284132 19 C 5.121931 4.320645 3.156057 4.623837 3.452657 20 C 5.439162 5.674888 4.589566 5.501309 4.258622 21 C 5.510407 6.326456 5.547147 5.516921 5.370700 22 H 3.709105 4.416938 4.638651 2.633015 5.031087 23 H 3.760359 6.006552 5.745041 4.453211 5.011583 24 H 4.867414 6.513945 6.315278 4.803631 6.210484 25 H 6.024337 4.659452 3.419830 5.153610 4.311918 26 H 5.306763 4.072152 2.629256 4.932326 2.747388 27 H 6.505452 6.446806 5.151447 6.540747 4.908027 28 H 4.973306 5.759979 4.759162 5.510507 3.833718 29 H 6.274508 6.582724 5.767432 5.883864 6.021263 30 H 6.092519 7.343517 6.544096 6.415190 6.115494 16 17 18 19 20 16 C 0.000000 17 C 1.497402 0.000000 18 C 2.510269 1.403103 0.000000 19 C 3.013087 2.547491 1.494190 0.000000 20 C 2.543822 2.905199 2.495387 1.538212 0.000000 21 C 1.539153 2.513395 2.866136 2.539477 1.535763 22 H 2.200167 1.084650 2.195548 3.488084 3.962413 23 H 1.111538 2.129227 3.009539 3.534298 2.888858 24 H 1.106903 2.160037 3.399419 3.973443 3.495494 25 H 3.552239 3.055375 2.131223 1.109842 2.184921 26 H 3.960770 3.418031 2.152735 1.107067 2.181481 27 H 3.500774 3.942726 3.444675 2.178784 1.105080 28 H 2.806233 3.237114 2.854247 2.172767 1.107116 29 H 2.172634 2.862582 3.194697 2.800843 2.173504 30 H 2.178599 3.459666 3.906042 3.497280 2.177677 21 22 23 24 25 21 C 0.000000 22 H 3.396485 0.000000 23 H 2.182969 2.800698 0.000000 24 H 2.177691 2.388032 1.768519 0.000000 25 H 2.899739 3.820411 4.298037 4.327147 0.000000 26 H 3.493012 4.330886 4.288463 4.983717 1.770598 27 H 2.177845 4.968308 3.865933 4.332222 2.456378 28 H 2.173925 4.316210 2.708066 3.836088 3.085329 29 H 1.107259 3.554192 3.086010 2.450793 2.720760 30 H 1.105129 4.287746 2.460619 2.545765 3.874478 26 27 28 29 30 26 H 0.000000 27 H 2.566434 0.000000 28 H 2.444243 1.770651 0.000000 29 H 3.839692 2.510315 3.088540 0.000000 30 H 4.332860 2.495871 2.511096 1.770472 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 1.499874 -1.437015 -0.667889 2 6 0 2.725032 -0.514284 -0.980793 3 6 0 2.542373 0.968904 -0.578979 4 6 0 1.963930 1.199520 0.855880 5 6 0 0.834534 0.244003 0.923819 6 6 0 1.204798 -1.133411 0.764954 7 1 0 3.513825 1.487082 -0.658126 8 1 0 3.611630 -0.921604 -0.460131 9 1 0 2.941206 -0.570345 -2.062073 10 1 0 0.661974 -1.192778 -1.345987 11 1 0 1.756860 -2.494044 -0.841994 12 1 0 2.734001 0.986263 1.620148 13 1 0 1.660760 2.250970 0.987901 14 1 0 1.778982 -1.655963 1.515012 15 1 0 1.862365 1.453379 -1.305188 16 6 0 -2.296568 -1.319812 0.002786 17 6 0 -1.106934 -0.926671 0.822801 18 6 0 -0.528882 0.340294 0.651467 19 6 0 -1.282565 1.515173 0.118342 20 6 0 -2.357478 1.063324 -0.884899 21 6 0 -3.183569 -0.107295 -0.331912 22 1 0 -0.850442 -1.594587 1.638010 23 1 0 -1.936623 -1.794261 -0.935752 24 1 0 -2.899596 -2.092355 0.517342 25 1 0 -1.753440 2.056118 0.965339 26 1 0 -0.595617 2.238499 -0.361763 27 1 0 -3.021256 1.911123 -1.133569 28 1 0 -1.871169 0.760287 -1.832199 29 1 0 -3.720382 0.216032 0.580948 30 1 0 -3.960352 -0.400209 -1.061377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7442102 0.6596758 0.5866426 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 416.0372433730 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 -0.000007 0.000068 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) = 0.879297915384E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0020 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 0.000002359 -0.000006635 -0.000004894 2 6 0.000004688 -0.000000589 -0.000006719 3 6 0.000010679 0.000007183 -0.000006683 4 6 -0.000004867 -0.000001494 -0.000010044 5 6 0.000023193 -0.000041741 0.000038895 6 6 0.000024624 0.000024653 0.000007991 7 1 -0.000001169 0.000001291 -0.000003348 8 1 -0.000003440 0.000003348 0.000005020 9 1 0.000005051 -0.000002451 0.000002326 10 1 0.000005280 0.000005346 0.000001632 11 1 -0.000003368 -0.000000276 -0.000004609 12 1 0.000001252 -0.000001760 -0.000001975 13 1 -0.000003307 -0.000000089 0.000002523 14 1 -0.000003318 -0.000001840 -0.000003147 15 1 -0.000001691 -0.000001628 -0.000000069 16 6 -0.000007482 0.000015087 -0.000010498 17 6 -0.000032876 -0.000045662 0.000011465 18 6 -0.000020871 0.000042541 -0.000004451 19 6 -0.000009121 -0.000009221 -0.000017826 20 6 -0.000001718 0.000012626 0.000004303 21 6 -0.000004602 -0.000004649 -0.000004530 22 1 0.000023442 0.000008510 -0.000001636 23 1 -0.000006848 -0.000000981 0.000004638 24 1 -0.000000533 0.000004527 0.000005267 25 1 0.000000709 -0.000002612 -0.000000623 26 1 0.000001367 0.000001219 0.000002727 27 1 0.000002299 0.000000153 -0.000003975 28 1 0.000000995 -0.000002877 0.000001268 29 1 -0.000002878 -0.000003752 -0.000000114 30 1 0.000002151 0.000001774 -0.000002915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045662 RMS 0.000012163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057563 RMS 0.000009258 Search for a saddle point. Step number 36 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03030 0.00128 0.00223 0.00395 0.00653 Eigenvalues --- 0.00977 0.01363 0.01432 0.01527 0.02116 Eigenvalues --- 0.02457 0.02776 0.03087 0.03094 0.03100 Eigenvalues --- 0.03141 0.03277 0.03375 0.03425 0.03461 Eigenvalues --- 0.03553 0.03769 0.04463 0.04506 0.04654 Eigenvalues --- 0.04714 0.05556 0.05924 0.06151 0.06573 Eigenvalues --- 0.06641 0.06743 0.06788 0.07052 0.07166 Eigenvalues --- 0.07192 0.07248 0.07295 0.07743 0.08431 Eigenvalues --- 0.08972 0.09278 0.09512 0.09543 0.09821 Eigenvalues --- 0.11663 0.13070 0.13342 0.14005 0.14448 Eigenvalues --- 0.16243 0.16534 0.20017 0.24412 0.24486 Eigenvalues --- 0.24677 0.24760 0.25250 0.25389 0.25400 Eigenvalues --- 0.25410 0.25438 0.25456 0.25564 0.25581 Eigenvalues --- 0.26306 0.26376 0.26956 0.27023 0.27506 Eigenvalues --- 0.27530 0.30697 0.31036 0.34434 0.34473 Eigenvalues --- 0.35435 0.35798 0.38137 0.39095 0.43084 Eigenvalues --- 0.43769 0.48444 0.54796 0.61251 Eigenvectors required to have negative eigenvalues: D65 A27 D40 A40 A25 1 -0.29321 0.27184 -0.24977 0.23426 -0.19708 D66 D42 D34 D58 A41 1 -0.18217 -0.16625 0.15135 0.14810 -0.14386 RFO step: Lambda0=4.123011862D-08 Lambda=-1.77232690D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072160 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95810 0.00000 0.00000 0.00001 0.00001 2.95811 R2 2.82341 0.00002 0.00000 0.00005 0.00005 2.82346 R3 2.08859 0.00000 0.00000 -0.00001 -0.00001 2.08858 R4 2.08184 0.00000 0.00000 -0.00002 -0.00002 2.08183 R5 2.92430 0.00000 0.00000 -0.00002 -0.00002 2.92428 R6 2.08988 0.00000 0.00000 0.00001 0.00001 2.08989 R7 2.08645 0.00000 0.00000 -0.00002 -0.00002 2.08643 R8 2.95584 0.00001 0.00000 0.00001 0.00001 2.95584 R9 2.08598 0.00000 0.00000 -0.00002 -0.00002 2.08596 R10 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 R11 2.79856 0.00001 0.00000 0.00005 0.00005 2.79861 R12 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 R13 2.08289 0.00000 0.00000 0.00000 0.00000 2.08289 R14 2.71201 -0.00001 0.00000 -0.00001 -0.00001 2.71200 R15 2.63368 0.00006 0.00000 0.00006 0.00006 2.63373 R16 2.03997 0.00000 0.00000 -0.00001 -0.00001 2.03996 R17 2.82968 0.00001 0.00000 0.00002 0.00002 2.82970 R18 2.90858 0.00000 0.00000 0.00000 0.00000 2.90858 R19 2.10050 -0.00001 0.00000 -0.00001 -0.00001 2.10049 R20 2.09174 0.00000 0.00000 0.00002 0.00002 2.09177 R21 2.65148 0.00003 0.00000 0.00007 0.00007 2.65155 R22 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R23 2.82361 0.00001 0.00000 0.00002 0.00002 2.82362 R24 2.90680 0.00000 0.00000 -0.00002 -0.00002 2.90678 R25 2.09730 0.00000 0.00000 0.00000 0.00000 2.09729 R26 2.09205 0.00000 0.00000 -0.00002 -0.00002 2.09203 R27 2.90217 0.00000 0.00000 0.00002 0.00002 2.90219 R28 2.08830 0.00000 0.00000 -0.00002 -0.00002 2.08828 R29 2.09215 0.00000 0.00000 0.00001 0.00001 2.09215 R30 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 R31 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A1 1.79927 0.00000 0.00000 -0.00007 -0.00007 1.79920 A2 1.91820 0.00000 0.00000 -0.00003 -0.00003 1.91817 A3 1.92989 0.00000 0.00000 0.00005 0.00005 1.92993 A4 1.97551 0.00000 0.00000 -0.00002 -0.00002 1.97549 A5 1.97425 0.00000 0.00000 0.00006 0.00006 1.97431 A6 1.86702 0.00000 0.00000 0.00001 0.00001 1.86703 A7 2.00501 0.00000 0.00000 -0.00018 -0.00018 2.00483 A8 1.89256 0.00000 0.00000 0.00001 0.00001 1.89257 A9 1.89554 0.00000 0.00000 0.00008 0.00008 1.89563 A10 1.90222 0.00000 0.00000 -0.00003 -0.00003 1.90220 A11 1.90294 0.00000 0.00000 0.00012 0.00012 1.90305 A12 1.86022 0.00000 0.00000 0.00000 0.00000 1.86022 A13 2.00772 -0.00001 0.00000 -0.00020 -0.00020 2.00753 A14 1.90438 0.00000 0.00000 0.00009 0.00009 1.90446 A15 1.89838 0.00000 0.00000 0.00002 0.00002 1.89841 A16 1.89865 0.00000 0.00000 0.00007 0.00007 1.89872 A17 1.88621 0.00000 0.00000 0.00003 0.00003 1.88624 A18 1.86318 0.00000 0.00000 0.00001 0.00001 1.86318 A19 1.80183 0.00002 0.00000 0.00002 0.00002 1.80185 A20 1.92631 -0.00001 0.00000 -0.00004 -0.00004 1.92627 A21 1.93076 0.00000 0.00000 0.00003 0.00003 1.93079 A22 1.95517 0.00000 0.00000 -0.00002 -0.00002 1.95515 A23 1.98257 -0.00001 0.00000 0.00001 0.00001 1.98258 A24 1.86790 0.00000 0.00000 -0.00001 -0.00001 1.86789 A25 2.00141 -0.00002 0.00000 -0.00006 -0.00006 2.00135 A26 2.33577 -0.00004 0.00000 -0.00008 -0.00008 2.33569 A27 1.87243 0.00005 0.00000 0.00010 0.00010 1.87252 A28 1.93066 0.00000 0.00000 0.00001 0.00001 1.93067 A29 2.05209 -0.00001 0.00000 -0.00001 -0.00001 2.05208 A30 2.12341 0.00000 0.00000 0.00005 0.00005 2.12346 A31 1.94991 0.00001 0.00000 0.00029 0.00029 1.95020 A32 1.89356 0.00000 0.00000 -0.00007 -0.00007 1.89349 A33 1.94066 -0.00001 0.00000 -0.00012 -0.00012 1.94054 A34 1.91693 -0.00001 0.00000 -0.00004 -0.00004 1.91689 A35 1.91447 0.00000 0.00000 -0.00008 -0.00008 1.91439 A36 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 A37 2.09152 -0.00001 0.00000 0.00005 0.00005 2.09157 A38 2.02393 0.00002 0.00000 0.00013 0.00013 2.02406 A39 2.15363 -0.00002 0.00000 -0.00016 -0.00016 2.15348 A40 1.89313 0.00003 0.00000 -0.00001 -0.00001 1.89312 A41 2.23637 -0.00002 0.00000 0.00014 0.00014 2.23650 A42 2.14810 -0.00001 0.00000 -0.00014 -0.00014 2.14796 A43 1.93287 0.00001 0.00000 -0.00019 -0.00019 1.93269 A44 1.90176 0.00000 0.00000 0.00003 0.00003 1.90180 A45 1.93423 -0.00001 0.00000 0.00006 0.00006 1.93429 A46 1.92244 0.00000 0.00000 -0.00002 -0.00002 1.92241 A47 1.92058 0.00000 0.00000 0.00011 0.00011 1.92069 A48 1.85019 0.00000 0.00000 0.00002 0.00002 1.85021 A49 1.94438 0.00000 0.00000 -0.00017 -0.00017 1.94421 A50 1.91894 0.00000 0.00000 0.00010 0.00010 1.91903 A51 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A52 1.92059 0.00000 0.00000 0.00008 0.00008 1.92067 A53 1.91318 0.00000 0.00000 0.00000 0.00000 1.91318 A54 1.85594 0.00000 0.00000 0.00001 0.00001 1.85595 A55 1.94850 0.00000 0.00000 0.00005 0.00005 1.94855 A56 1.90726 0.00000 0.00000 -0.00003 -0.00003 1.90724 A57 1.91751 0.00000 0.00000 0.00000 0.00000 1.91751 A58 1.91246 0.00000 0.00000 0.00000 0.00000 1.91246 A59 1.92031 0.00000 0.00000 -0.00001 -0.00001 1.92030 A60 1.85544 0.00000 0.00000 -0.00002 -0.00002 1.85542 D1 -0.88093 0.00000 0.00000 -0.00053 -0.00053 -0.88145 D2 1.25161 0.00000 0.00000 -0.00067 -0.00067 1.25094 D3 -3.01666 0.00000 0.00000 -0.00062 -0.00062 -3.01728 D4 1.22988 0.00000 0.00000 -0.00060 -0.00060 1.22927 D5 -2.92077 0.00000 0.00000 -0.00075 -0.00075 -2.92152 D6 -0.90586 0.00000 0.00000 -0.00069 -0.00069 -0.90656 D7 -2.99602 0.00000 0.00000 -0.00058 -0.00058 -2.99660 D8 -0.86349 0.00000 0.00000 -0.00073 -0.00073 -0.86421 D9 1.15142 0.00000 0.00000 -0.00067 -0.00067 1.15075 D10 1.09018 0.00000 0.00000 0.00014 0.00014 1.09032 D11 -1.45831 0.00000 0.00000 0.00004 0.00004 -1.45826 D12 -0.98111 0.00001 0.00000 0.00022 0.00022 -0.98089 D13 2.75358 0.00000 0.00000 0.00013 0.00013 2.75371 D14 -3.10833 0.00000 0.00000 0.00018 0.00018 -3.10814 D15 0.62637 0.00000 0.00000 0.00009 0.00009 0.62646 D16 0.81475 0.00000 0.00000 0.00072 0.00072 0.81547 D17 2.95359 0.00000 0.00000 0.00074 0.00074 2.95432 D18 -1.30327 0.00000 0.00000 0.00080 0.00080 -1.30247 D19 -1.31256 0.00000 0.00000 0.00085 0.00085 -1.31171 D20 0.82628 0.00000 0.00000 0.00086 0.00086 0.82714 D21 2.85261 0.00000 0.00000 0.00093 0.00093 2.85354 D22 2.94649 0.00000 0.00000 0.00079 0.00079 2.94729 D23 -1.19786 0.00000 0.00000 0.00081 0.00081 -1.19705 D24 0.82847 0.00000 0.00000 0.00088 0.00088 0.82935 D25 -0.80175 -0.00001 0.00000 -0.00048 -0.00048 -0.80223 D26 1.29062 0.00000 0.00000 -0.00051 -0.00051 1.29011 D27 -2.92861 0.00000 0.00000 -0.00052 -0.00052 -2.92913 D28 -2.94365 0.00000 0.00000 -0.00050 -0.00050 -2.94416 D29 -0.85128 0.00000 0.00000 -0.00053 -0.00053 -0.85181 D30 1.21267 0.00000 0.00000 -0.00055 -0.00055 1.21212 D31 1.32287 -0.00001 0.00000 -0.00056 -0.00056 1.32231 D32 -2.86794 0.00000 0.00000 -0.00059 -0.00059 -2.86853 D33 -0.80399 0.00000 0.00000 -0.00061 -0.00061 -0.80459 D34 1.05791 0.00000 0.00000 0.00004 0.00004 1.05795 D35 -1.61941 -0.00001 0.00000 0.00012 0.00012 -1.61929 D36 -1.01453 0.00000 0.00000 0.00008 0.00008 -1.01445 D37 2.59133 -0.00001 0.00000 0.00016 0.00016 2.59150 D38 -3.13365 0.00000 0.00000 0.00010 0.00010 -3.13355 D39 0.47221 0.00000 0.00000 0.00018 0.00018 0.47239 D40 -1.32070 0.00001 0.00000 0.00019 0.00019 -1.32051 D41 1.19961 0.00001 0.00000 0.00026 0.00026 1.19987 D42 1.47579 0.00000 0.00000 0.00009 0.00009 1.47588 D43 -2.28708 0.00000 0.00000 0.00017 0.00017 -2.28692 D44 3.08172 0.00001 0.00000 -0.00001 -0.00001 3.08170 D45 0.05208 0.00000 0.00000 0.00011 0.00011 0.05219 D46 0.38033 0.00001 0.00000 0.00009 0.00009 0.38042 D47 -2.64930 0.00001 0.00000 0.00021 0.00021 -2.64909 D48 -0.55570 0.00000 0.00000 0.00102 0.00102 -0.55468 D49 2.41231 0.00000 0.00000 0.00119 0.00119 2.41351 D50 1.55998 0.00000 0.00000 0.00111 0.00111 1.56109 D51 -1.75518 0.00000 0.00000 0.00128 0.00128 -1.75391 D52 -2.70106 0.00000 0.00000 0.00101 0.00101 -2.70005 D53 0.26696 0.00000 0.00000 0.00117 0.00117 0.26813 D54 0.85481 0.00000 0.00000 -0.00090 -0.00090 0.85392 D55 -1.26360 0.00000 0.00000 -0.00091 -0.00091 -1.26451 D56 2.99020 0.00000 0.00000 -0.00088 -0.00088 2.98932 D57 -1.24727 0.00000 0.00000 -0.00097 -0.00097 -1.24824 D58 2.91751 0.00000 0.00000 -0.00098 -0.00098 2.91653 D59 0.88812 0.00000 0.00000 -0.00095 -0.00095 0.88717 D60 3.01500 0.00000 0.00000 -0.00091 -0.00091 3.01410 D61 0.89659 0.00000 0.00000 -0.00092 -0.00092 0.89568 D62 -1.13279 0.00000 0.00000 -0.00089 -0.00089 -1.13368 D63 -2.60819 -0.00001 0.00000 0.00003 0.00003 -2.60817 D64 0.42833 -0.00001 0.00000 -0.00006 -0.00006 0.42826 D65 0.72047 -0.00001 0.00000 -0.00019 -0.00019 0.72028 D66 -2.52620 -0.00001 0.00000 -0.00028 -0.00028 -2.52647 D67 2.46181 0.00000 0.00000 -0.00118 -0.00118 2.46063 D68 -1.70419 0.00000 0.00000 -0.00131 -0.00131 -1.70550 D69 0.32517 0.00000 0.00000 -0.00123 -0.00123 0.32394 D70 -0.55298 0.00000 0.00000 -0.00105 -0.00105 -0.55403 D71 1.56421 0.00000 0.00000 -0.00118 -0.00118 1.56303 D72 -2.68962 0.00000 0.00000 -0.00111 -0.00111 -2.69072 D73 0.83282 0.00001 0.00000 0.00111 0.00111 0.83393 D74 2.96677 0.00001 0.00000 0.00116 0.00116 2.96792 D75 -1.28478 0.00001 0.00000 0.00123 0.00123 -1.28355 D76 -1.27212 0.00000 0.00000 0.00120 0.00120 -1.27092 D77 0.86182 0.00000 0.00000 0.00125 0.00125 0.86308 D78 2.89347 0.00000 0.00000 0.00132 0.00132 2.89479 D79 2.97740 0.00000 0.00000 0.00113 0.00113 2.97853 D80 -1.17185 0.00000 0.00000 0.00119 0.00119 -1.17066 D81 0.85980 0.00000 0.00000 0.00126 0.00126 0.86105 D82 -1.02703 0.00000 0.00000 -0.00013 -0.00013 -1.02716 D83 1.08836 0.00000 0.00000 -0.00013 -0.00013 1.08823 D84 3.12238 0.00000 0.00000 -0.00015 -0.00015 3.12223 D85 3.12317 0.00000 0.00000 -0.00019 -0.00019 3.12298 D86 -1.04463 0.00000 0.00000 -0.00019 -0.00019 -1.04482 D87 0.98939 0.00000 0.00000 -0.00021 -0.00021 0.98918 D88 1.08796 0.00000 0.00000 -0.00025 -0.00025 1.08771 D89 -3.07984 0.00000 0.00000 -0.00025 -0.00025 -3.08009 D90 -1.04582 0.00000 0.00000 -0.00027 -0.00027 -1.04609 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003181 0.001800 NO RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-6.800353D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674329 -1.340567 -0.415997 2 6 0 2.828008 -0.328859 -0.725579 3 6 0 2.472121 1.157674 -0.484335 4 6 0 1.757785 1.454765 0.875103 5 6 0 0.722581 0.398519 0.952188 6 6 0 1.234037 -0.942375 0.955114 7 1 0 3.392851 1.763807 -0.542057 8 1 0 3.702830 -0.594948 -0.103529 9 1 0 3.137922 -0.458879 -1.777272 10 1 0 0.876119 -1.244570 -1.174402 11 1 0 2.044040 -2.377047 -0.467640 12 1 0 2.478861 1.390352 1.710864 13 1 0 1.346189 2.477224 0.882129 14 1 0 1.791145 -1.334566 1.792453 15 1 0 1.811249 1.502826 -1.302031 16 6 0 -2.158836 -1.553395 -0.040573 17 6 0 -1.083889 -0.968986 0.822673 18 6 0 -0.616617 0.330158 0.572310 19 6 0 -1.431922 1.369363 -0.126229 20 6 0 -2.371028 0.721937 -1.158206 21 6 0 -3.125693 -0.472864 -0.556933 22 1 0 -0.833203 -1.531735 1.715386 23 1 0 -1.678905 -2.071292 -0.899034 24 1 0 -2.726810 -2.333880 0.501192 25 1 0 -2.021561 1.931830 0.627228 26 1 0 -0.779590 2.114190 -0.621479 27 1 0 -3.089027 1.471608 -1.537212 28 1 0 -1.780303 0.386626 -2.032464 29 1 0 -3.765355 -0.125760 0.277560 30 1 0 -3.807325 -0.907855 -1.310239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565365 0.000000 3 C 2.623424 1.547461 0.000000 4 C 3.080225 2.624666 1.564165 0.000000 5 C 2.408770 2.788691 2.387636 1.480960 0.000000 6 C 1.494109 2.396220 2.831091 2.454994 1.435129 7 H 3.550542 2.175312 1.103844 2.185701 3.350690 8 H 2.183667 1.105922 2.175165 2.990359 3.314121 9 H 2.184616 1.104089 2.174448 3.549916 3.744190 10 H 1.105230 2.202235 2.965501 3.502031 2.691784 11 H 1.101655 2.208214 3.560588 4.070342 3.386138 12 H 3.553692 3.002306 2.207506 1.105711 2.154957 13 H 4.045780 3.557332 2.208203 1.102217 2.171361 14 H 2.211546 2.902932 3.443655 2.936497 2.202603 15 H 2.981390 2.172824 1.106575 2.178321 2.736091 16 C 3.857381 5.180476 5.384477 5.022689 3.619131 17 C 3.046333 4.255559 4.344671 3.735295 2.269401 18 C 3.002750 3.739553 3.367727 2.644656 1.393711 19 C 4.132370 4.624951 3.926144 3.344277 2.597576 20 C 4.601056 5.321777 4.909182 4.660309 3.758827 21 C 4.879855 5.957829 5.830905 5.441951 4.224449 22 H 3.296522 4.561763 4.795504 4.042088 2.593996 23 H 3.465756 4.835124 5.275341 5.233687 3.910770 24 H 4.604121 6.031672 6.339645 5.882621 4.423540 25 H 5.045444 5.518978 4.693408 3.817393 3.160215 26 H 4.242556 4.358220 3.392250 3.018753 2.770644 27 H 5.644024 6.237927 5.668640 5.413976 4.677284 28 H 4.186961 4.843180 4.590679 4.702439 3.895217 29 H 5.616666 6.672328 6.413564 5.775828 4.568540 30 H 5.570946 6.686157 6.661830 6.428697 5.229267 6 7 8 9 10 6 C 0.000000 7 H 3.771661 0.000000 8 H 2.708573 2.419116 0.000000 9 H 3.365187 2.555598 1.771737 0.000000 10 H 2.180429 3.972926 3.091776 2.469113 0.000000 11 H 2.176837 4.355629 2.461714 2.567310 1.773712 12 H 2.749975 2.459776 2.954918 4.002638 4.223312 13 H 3.422216 2.593472 3.995438 4.347807 4.278088 14 H 1.079499 4.197061 2.792190 3.914534 3.106060 15 H 3.377408 1.774018 3.068411 2.415409 2.904986 16 C 3.588360 6.486644 5.939841 5.680646 3.254518 17 C 2.321860 5.419581 4.889830 4.984337 2.811741 18 C 2.278333 4.401477 4.468803 4.498853 2.785504 19 C 3.690633 4.858697 5.497700 5.191520 3.641204 20 C 4.498061 5.889605 6.303831 5.667990 3.796232 21 C 4.638316 6.891614 6.844648 6.381403 4.122050 22 H 2.280096 5.815168 4.976104 5.396250 3.369736 23 H 3.632844 6.368527 5.636976 5.154901 2.699527 24 H 4.222635 7.438391 6.688037 6.565220 4.120110 25 H 4.355168 5.541780 6.299784 6.173928 4.661753 26 H 3.985340 4.187881 5.263059 4.827364 3.785283 27 H 5.543275 6.564333 7.242612 6.523749 4.819921 28 H 4.447259 5.556930 5.894831 4.996893 3.233210 29 H 5.110760 7.448634 7.492607 7.210308 4.990311 30 H 5.527056 7.718188 7.612916 6.975397 4.697496 11 12 13 14 15 11 H 0.000000 12 H 4.373585 0.000000 13 H 5.086533 1.775116 0.000000 14 H 2.501749 2.811546 3.944163 0.000000 15 H 3.975401 3.088024 2.436450 4.198456 0.000000 16 C 4.304062 5.765537 5.420560 4.360071 5.166559 17 C 3.664899 4.364465 4.217248 3.056132 4.359593 18 C 3.935676 3.464433 2.925489 3.171336 3.283723 19 C 5.121958 4.320830 3.156270 4.623931 3.452315 20 C 5.438144 5.674484 4.589303 5.500844 4.256985 21 C 5.509993 6.326571 5.547220 5.517014 5.369536 22 H 3.709270 4.416829 4.638514 2.632872 5.030556 23 H 3.760307 6.006793 5.745671 4.452877 5.011776 24 H 4.868419 6.514002 6.315153 4.803946 6.210145 25 H 6.024473 4.660608 3.421136 5.154011 4.312368 26 H 5.307331 4.072010 2.628986 4.932511 2.747611 27 H 6.504191 6.446548 5.151274 6.540441 4.906016 28 H 4.971133 5.758511 4.758194 5.508878 3.831277 29 H 6.274766 6.583555 5.767921 5.884794 6.020458 30 H 6.091549 7.343361 6.544001 6.414955 6.113904 16 17 18 19 20 16 C 0.000000 17 C 1.497411 0.000000 18 C 2.510346 1.403139 0.000000 19 C 3.013015 2.547434 1.494198 0.000000 20 C 2.543868 2.905138 2.495223 1.538199 0.000000 21 C 1.539152 2.513645 2.866269 2.539324 1.535772 22 H 2.200264 1.084650 2.195490 3.488034 3.962508 23 H 1.111532 2.129177 3.010028 3.535015 2.889348 24 H 1.106915 2.159971 3.399275 3.972959 3.495454 25 H 3.551282 3.054859 2.131253 1.109839 2.184890 26 H 3.961181 3.418208 2.152780 1.107057 2.181541 27 H 3.500833 3.942859 3.444678 2.178836 1.105068 28 H 2.806171 3.236430 2.853454 2.172756 1.107121 29 H 2.172615 2.863291 3.195198 2.800598 2.173513 30 H 2.178598 3.459791 3.906058 3.497162 2.177679 21 22 23 24 25 21 C 0.000000 22 H 3.397080 0.000000 23 H 2.182934 2.800272 0.000000 24 H 2.177641 2.388190 1.768527 0.000000 25 H 2.898948 3.820022 4.297892 4.325454 0.000000 26 H 3.493023 4.330886 4.289995 4.983712 1.770598 27 H 2.177903 4.968723 3.866245 4.332209 2.456846 28 H 2.173934 4.315493 2.708561 3.836201 3.085421 29 H 1.107261 3.555506 3.085893 2.450384 2.719699 30 H 1.105129 4.288243 2.460253 2.546044 3.873828 26 27 28 29 30 26 H 0.000000 27 H 2.566122 0.000000 28 H 2.444746 1.770654 0.000000 29 H 3.839328 2.510459 3.088556 0.000000 30 H 4.332935 2.495859 2.511196 1.770463 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 1.499781 -1.436835 -0.668262 2 6 0 2.725079 -0.514159 -0.980802 3 6 0 2.542078 0.968994 -0.579050 4 6 0 1.963994 1.199234 0.856018 5 6 0 0.834541 0.243746 0.923993 6 6 0 1.204769 -1.133625 0.764705 7 1 0 3.513290 1.487551 -0.658527 8 1 0 3.611464 -0.921379 -0.459690 9 1 0 2.941749 -0.570308 -2.061964 10 1 0 0.661931 -1.192172 -1.346259 11 1 0 1.756562 -2.493838 -0.842767 12 1 0 2.734258 0.985684 1.620012 13 1 0 1.660942 2.250662 0.988459 14 1 0 1.778915 -1.656472 1.514576 15 1 0 1.861625 1.453197 -1.305024 16 6 0 -2.296910 -1.319637 0.003148 17 6 0 -1.107116 -0.926706 0.823046 18 6 0 -0.528935 0.340260 0.651870 19 6 0 -1.282715 1.515191 0.118972 20 6 0 -2.356636 1.063297 -0.885291 21 6 0 -3.183382 -0.107044 -0.332672 22 1 0 -0.850337 -1.594768 1.638046 23 1 0 -1.937085 -1.794996 -0.934970 24 1 0 -2.900399 -2.091482 0.518237 25 1 0 -1.754539 2.055338 0.965946 26 1 0 -0.595769 2.239169 -0.360129 27 1 0 -3.020015 1.911095 -1.134972 28 1 0 -1.869361 0.759827 -1.831962 29 1 0 -3.720923 0.216624 0.579641 30 1 0 -3.959602 -0.400023 -1.062710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7440844 0.6596914 0.5866958 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 416.0387598507 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 0.000023 0.000019 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) = 0.879297128658E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0020 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 -0.000007643 -0.000001655 0.000004433 2 6 0.000002337 0.000000202 0.000000038 3 6 0.000002457 0.000000004 -0.000001828 4 6 -0.000009270 0.000002985 -0.000001833 5 6 0.000014727 -0.000025656 0.000017136 6 6 0.000024225 0.000019303 0.000000563 7 1 0.000000074 -0.000000088 0.000000020 8 1 -0.000000764 0.000000541 0.000000655 9 1 -0.000000001 -0.000000330 0.000000186 10 1 0.000001058 0.000002657 -0.000000256 11 1 -0.000001828 -0.000000417 -0.000000436 12 1 0.000000844 -0.000000457 -0.000000599 13 1 -0.000004670 -0.000001376 0.000000011 14 1 0.000002111 0.000003400 -0.000002133 15 1 0.000000205 0.000000321 -0.000000538 16 6 -0.000002071 0.000006527 0.000004534 17 6 -0.000024996 0.000010428 -0.000010907 18 6 -0.000013624 -0.000008430 0.000004184 19 6 0.000005125 -0.000004792 -0.000009553 20 6 0.000000521 -0.000001029 0.000005472 21 6 -0.000001813 0.000002610 -0.000000558 22 1 0.000012249 -0.000003313 -0.000008296 23 1 -0.000002239 -0.000002950 0.000001664 24 1 -0.000000613 0.000001652 0.000002122 25 1 0.000002946 0.000002052 0.000000291 26 1 0.000001773 -0.000001470 -0.000000294 27 1 0.000000345 0.000000744 0.000000613 28 1 -0.000001352 -0.000000020 -0.000000725 29 1 -0.000002712 -0.000001336 -0.000001570 30 1 0.000002598 -0.000000106 -0.000002392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025656 RMS 0.000006715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047100 RMS 0.000007504 Search for a saddle point. Step number 37 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 25 26 27 28 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02460 0.00149 0.00221 0.00399 0.00520 Eigenvalues --- 0.00886 0.01270 0.01375 0.01518 0.02100 Eigenvalues --- 0.02446 0.02751 0.03081 0.03094 0.03100 Eigenvalues --- 0.03141 0.03265 0.03370 0.03426 0.03461 Eigenvalues --- 0.03548 0.03757 0.04462 0.04507 0.04652 Eigenvalues --- 0.04704 0.05560 0.05922 0.06152 0.06573 Eigenvalues --- 0.06641 0.06743 0.06788 0.07054 0.07165 Eigenvalues --- 0.07193 0.07249 0.07295 0.07745 0.08434 Eigenvalues --- 0.08955 0.09303 0.09512 0.09543 0.09824 Eigenvalues --- 0.11694 0.13076 0.13351 0.14004 0.14469 Eigenvalues --- 0.16254 0.16540 0.19909 0.24414 0.24489 Eigenvalues --- 0.24677 0.24756 0.25250 0.25389 0.25400 Eigenvalues --- 0.25410 0.25438 0.25456 0.25564 0.25581 Eigenvalues --- 0.26311 0.26375 0.26956 0.27023 0.27505 Eigenvalues --- 0.27530 0.30695 0.31029 0.34435 0.34473 Eigenvalues --- 0.35433 0.35798 0.38138 0.39098 0.43077 Eigenvalues --- 0.43773 0.48457 0.54796 0.61283 Eigenvectors required to have negative eigenvalues: D65 D40 A27 A40 D66 1 -0.32332 -0.26950 0.26851 0.23260 -0.20926 A25 D49 D42 D10 D51 1 -0.20568 0.18960 -0.16673 0.15677 0.15405 RFO step: Lambda0=9.256715760D-08 Lambda=-8.48126109D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033917 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95811 0.00000 0.00000 -0.00002 -0.00002 2.95809 R2 2.82346 0.00000 0.00000 0.00001 0.00001 2.82347 R3 2.08858 0.00000 0.00000 0.00001 0.00001 2.08859 R4 2.08183 0.00000 0.00000 -0.00001 -0.00001 2.08182 R5 2.92428 0.00000 0.00000 -0.00001 -0.00001 2.92427 R6 2.08989 0.00000 0.00000 0.00000 0.00000 2.08989 R7 2.08643 0.00000 0.00000 0.00000 0.00000 2.08642 R8 2.95584 0.00000 0.00000 -0.00001 -0.00001 2.95583 R9 2.08596 0.00000 0.00000 0.00000 0.00000 2.08597 R10 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 R11 2.79861 0.00000 0.00000 -0.00004 -0.00004 2.79857 R12 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 R13 2.08289 0.00000 0.00000 0.00002 0.00002 2.08291 R14 2.71200 -0.00001 0.00000 0.00005 0.00005 2.71205 R15 2.63373 0.00003 0.00000 -0.00006 -0.00006 2.63367 R16 2.03996 0.00000 0.00000 -0.00002 -0.00002 2.03994 R17 2.82970 0.00000 0.00000 -0.00002 -0.00002 2.82967 R18 2.90858 0.00000 0.00000 0.00001 0.00001 2.90858 R19 2.10049 0.00000 0.00000 -0.00002 -0.00002 2.10047 R20 2.09177 0.00000 0.00000 0.00002 0.00002 2.09179 R21 2.65155 0.00000 0.00000 0.00008 0.00008 2.65163 R22 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R23 2.82362 0.00000 0.00000 -0.00005 -0.00005 2.82358 R24 2.90678 0.00000 0.00000 -0.00003 -0.00003 2.90675 R25 2.09729 0.00000 0.00000 -0.00001 -0.00001 2.09728 R26 2.09203 0.00000 0.00000 0.00003 0.00003 2.09207 R27 2.90219 0.00000 0.00000 -0.00001 -0.00001 2.90218 R28 2.08828 0.00000 0.00000 0.00001 0.00001 2.08829 R29 2.09215 0.00000 0.00000 0.00001 0.00001 2.09216 R30 2.09242 0.00000 0.00000 0.00000 0.00000 2.09241 R31 2.08839 0.00000 0.00000 0.00002 0.00002 2.08841 A1 1.79920 0.00000 0.00000 0.00004 0.00004 1.79924 A2 1.91817 0.00000 0.00000 -0.00005 -0.00005 1.91812 A3 1.92993 0.00000 0.00000 0.00004 0.00004 1.92997 A4 1.97549 0.00000 0.00000 -0.00002 -0.00002 1.97547 A5 1.97431 0.00000 0.00000 0.00000 0.00000 1.97431 A6 1.86703 0.00000 0.00000 -0.00001 -0.00001 1.86703 A7 2.00483 0.00000 0.00000 -0.00005 -0.00005 2.00478 A8 1.89257 0.00000 0.00000 0.00002 0.00002 1.89259 A9 1.89563 0.00000 0.00000 0.00001 0.00001 1.89564 A10 1.90220 0.00000 0.00000 0.00000 0.00000 1.90219 A11 1.90305 0.00000 0.00000 0.00002 0.00002 1.90308 A12 1.86022 0.00000 0.00000 0.00000 0.00000 1.86022 A13 2.00753 -0.00001 0.00000 -0.00002 -0.00002 2.00750 A14 1.90446 0.00000 0.00000 0.00000 0.00000 1.90446 A15 1.89841 0.00000 0.00000 0.00001 0.00001 1.89842 A16 1.89872 0.00000 0.00000 0.00000 0.00000 1.89872 A17 1.88624 0.00000 0.00000 0.00003 0.00003 1.88627 A18 1.86318 0.00000 0.00000 0.00000 0.00000 1.86318 A19 1.80185 0.00001 0.00000 0.00013 0.00013 1.80197 A20 1.92627 0.00000 0.00000 -0.00002 -0.00002 1.92625 A21 1.93079 0.00000 0.00000 0.00000 0.00000 1.93080 A22 1.95515 0.00000 0.00000 0.00000 0.00000 1.95515 A23 1.98258 -0.00001 0.00000 -0.00012 -0.00012 1.98247 A24 1.86789 0.00000 0.00000 0.00002 0.00002 1.86791 A25 2.00135 -0.00001 0.00000 0.00026 0.00026 2.00161 A26 2.33569 -0.00004 0.00000 -0.00010 -0.00010 2.33559 A27 1.87252 0.00005 0.00000 -0.00023 -0.00023 1.87230 A28 1.93067 0.00000 0.00000 -0.00007 -0.00007 1.93060 A29 2.05208 0.00000 0.00000 0.00002 0.00002 2.05210 A30 2.12346 0.00000 0.00000 0.00002 0.00002 2.12348 A31 1.95020 0.00000 0.00000 0.00009 0.00009 1.95028 A32 1.89349 0.00000 0.00000 0.00007 0.00007 1.89356 A33 1.94054 0.00000 0.00000 -0.00009 -0.00009 1.94045 A34 1.91689 0.00000 0.00000 0.00001 0.00001 1.91690 A35 1.91439 0.00000 0.00000 -0.00007 -0.00007 1.91432 A36 1.84525 0.00000 0.00000 -0.00001 -0.00001 1.84524 A37 2.09157 0.00000 0.00000 0.00002 0.00002 2.09160 A38 2.02406 0.00000 0.00000 0.00003 0.00003 2.02409 A39 2.15348 0.00000 0.00000 -0.00012 -0.00012 2.15335 A40 1.89312 0.00005 0.00000 -0.00019 -0.00019 1.89293 A41 2.23650 -0.00004 0.00000 0.00004 0.00004 2.23655 A42 2.14796 -0.00001 0.00000 0.00011 0.00011 2.14807 A43 1.93269 0.00001 0.00000 0.00003 0.00003 1.93272 A44 1.90180 0.00000 0.00000 0.00007 0.00007 1.90187 A45 1.93429 -0.00001 0.00000 -0.00011 -0.00011 1.93419 A46 1.92241 0.00000 0.00000 0.00006 0.00006 1.92248 A47 1.92069 0.00000 0.00000 -0.00004 -0.00004 1.92065 A48 1.85021 0.00000 0.00000 -0.00002 -0.00002 1.85019 A49 1.94421 0.00000 0.00000 0.00014 0.00014 1.94434 A50 1.91903 0.00000 0.00000 -0.00004 -0.00004 1.91899 A51 1.90870 0.00000 0.00000 -0.00001 -0.00001 1.90869 A52 1.92067 0.00000 0.00000 -0.00005 -0.00005 1.92063 A53 1.91318 0.00000 0.00000 -0.00003 -0.00003 1.91315 A54 1.85595 0.00000 0.00000 -0.00002 -0.00002 1.85593 A55 1.94855 0.00000 0.00000 0.00011 0.00011 1.94866 A56 1.90724 0.00000 0.00000 0.00001 0.00001 1.90724 A57 1.91751 0.00000 0.00000 -0.00006 -0.00006 1.91745 A58 1.91246 0.00000 0.00000 0.00002 0.00002 1.91249 A59 1.92030 0.00000 0.00000 -0.00008 -0.00008 1.92022 A60 1.85542 0.00000 0.00000 0.00000 0.00000 1.85542 D1 -0.88145 0.00000 0.00000 -0.00034 -0.00034 -0.88179 D2 1.25094 0.00000 0.00000 -0.00036 -0.00036 1.25058 D3 -3.01728 0.00000 0.00000 -0.00034 -0.00034 -3.01762 D4 1.22927 0.00000 0.00000 -0.00037 -0.00037 1.22891 D5 -2.92152 0.00000 0.00000 -0.00039 -0.00039 -2.92191 D6 -0.90656 0.00000 0.00000 -0.00037 -0.00037 -0.90692 D7 -2.99660 0.00000 0.00000 -0.00038 -0.00038 -2.99699 D8 -0.86421 0.00000 0.00000 -0.00040 -0.00040 -0.86462 D9 1.15075 0.00000 0.00000 -0.00038 -0.00038 1.15037 D10 1.09032 0.00000 0.00000 0.00001 0.00001 1.09033 D11 -1.45826 0.00000 0.00000 0.00004 0.00004 -1.45822 D12 -0.98089 0.00000 0.00000 0.00005 0.00005 -0.98084 D13 2.75371 0.00000 0.00000 0.00009 0.00009 2.75380 D14 -3.10814 0.00000 0.00000 0.00007 0.00007 -3.10807 D15 0.62646 0.00000 0.00000 0.00011 0.00011 0.62657 D16 0.81547 0.00000 0.00000 0.00015 0.00015 0.81562 D17 2.95432 0.00000 0.00000 0.00012 0.00012 2.95444 D18 -1.30247 0.00000 0.00000 0.00012 0.00012 -1.30235 D19 -1.31171 0.00000 0.00000 0.00016 0.00016 -1.31155 D20 0.82714 0.00000 0.00000 0.00013 0.00013 0.82727 D21 2.85354 0.00000 0.00000 0.00013 0.00013 2.85367 D22 2.94729 0.00000 0.00000 0.00014 0.00014 2.94743 D23 -1.19705 0.00000 0.00000 0.00012 0.00012 -1.19693 D24 0.82935 0.00000 0.00000 0.00012 0.00012 0.82947 D25 -0.80223 0.00000 0.00000 0.00022 0.00022 -0.80200 D26 1.29011 0.00000 0.00000 0.00028 0.00028 1.29039 D27 -2.92913 0.00000 0.00000 0.00029 0.00029 -2.92885 D28 -2.94416 0.00000 0.00000 0.00025 0.00025 -2.94391 D29 -0.85181 0.00000 0.00000 0.00031 0.00031 -0.85151 D30 1.21212 0.00000 0.00000 0.00031 0.00031 1.21244 D31 1.32231 0.00000 0.00000 0.00024 0.00024 1.32255 D32 -2.86853 0.00000 0.00000 0.00030 0.00030 -2.86823 D33 -0.80459 0.00000 0.00000 0.00031 0.00031 -0.80429 D34 1.05795 0.00000 0.00000 -0.00039 -0.00039 1.05757 D35 -1.61929 -0.00001 0.00000 -0.00013 -0.00013 -1.61942 D36 -1.01445 0.00000 0.00000 -0.00043 -0.00043 -1.01488 D37 2.59150 0.00000 0.00000 -0.00018 -0.00018 2.59132 D38 -3.13355 0.00000 0.00000 -0.00036 -0.00036 -3.13391 D39 0.47239 0.00000 0.00000 -0.00011 -0.00011 0.47228 D40 -1.32051 0.00000 0.00000 0.00038 0.00038 -1.32013 D41 1.19987 0.00000 0.00000 0.00034 0.00034 1.20022 D42 1.47588 -0.00001 0.00000 0.00019 0.00019 1.47607 D43 -2.28692 -0.00001 0.00000 0.00015 0.00015 -2.28677 D44 3.08170 0.00000 0.00000 -0.00007 -0.00007 3.08163 D45 0.05219 0.00000 0.00000 0.00030 0.00030 0.05249 D46 0.38042 0.00000 0.00000 0.00008 0.00008 0.38050 D47 -2.64909 0.00000 0.00000 0.00045 0.00045 -2.64864 D48 -0.55468 0.00000 0.00000 0.00041 0.00041 -0.55427 D49 2.41351 0.00000 0.00000 -0.00004 -0.00004 2.41347 D50 1.56109 0.00000 0.00000 0.00053 0.00053 1.56162 D51 -1.75391 0.00000 0.00000 0.00008 0.00008 -1.75383 D52 -2.70005 0.00000 0.00000 0.00050 0.00050 -2.69955 D53 0.26813 0.00000 0.00000 0.00005 0.00005 0.26819 D54 0.85392 0.00000 0.00000 -0.00035 -0.00035 0.85357 D55 -1.26451 0.00000 0.00000 -0.00045 -0.00045 -1.26496 D56 2.98932 0.00000 0.00000 -0.00042 -0.00042 2.98891 D57 -1.24824 0.00000 0.00000 -0.00050 -0.00050 -1.24874 D58 2.91653 0.00000 0.00000 -0.00060 -0.00060 2.91592 D59 0.88717 0.00000 0.00000 -0.00057 -0.00057 0.88660 D60 3.01410 0.00000 0.00000 -0.00045 -0.00045 3.01365 D61 0.89568 0.00000 0.00000 -0.00055 -0.00055 0.89512 D62 -1.13368 0.00000 0.00000 -0.00052 -0.00052 -1.13420 D63 -2.60817 -0.00001 0.00000 -0.00008 -0.00008 -2.60825 D64 0.42826 -0.00001 0.00000 -0.00043 -0.00043 0.42784 D65 0.72028 -0.00001 0.00000 0.00039 0.00039 0.72067 D66 -2.52647 -0.00001 0.00000 0.00004 0.00004 -2.52643 D67 2.46063 0.00001 0.00000 -0.00006 -0.00006 2.46057 D68 -1.70550 0.00001 0.00000 0.00008 0.00008 -1.70541 D69 0.32394 0.00000 0.00000 0.00004 0.00004 0.32398 D70 -0.55403 0.00000 0.00000 0.00037 0.00037 -0.55366 D71 1.56303 0.00000 0.00000 0.00051 0.00051 1.56355 D72 -2.69072 0.00000 0.00000 0.00047 0.00047 -2.69025 D73 0.83393 0.00000 0.00000 -0.00030 -0.00030 0.83363 D74 2.96792 0.00000 0.00000 -0.00029 -0.00029 2.96763 D75 -1.28355 0.00000 0.00000 -0.00035 -0.00035 -1.28389 D76 -1.27092 0.00000 0.00000 -0.00045 -0.00045 -1.27137 D77 0.86308 0.00000 0.00000 -0.00045 -0.00045 0.86263 D78 2.89479 0.00000 0.00000 -0.00050 -0.00050 2.89429 D79 2.97853 0.00000 0.00000 -0.00044 -0.00044 2.97809 D80 -1.17066 0.00000 0.00000 -0.00044 -0.00044 -1.17110 D81 0.86105 0.00000 0.00000 -0.00049 -0.00049 0.86056 D82 -1.02716 0.00000 0.00000 0.00030 0.00030 -1.02686 D83 1.08823 0.00000 0.00000 0.00039 0.00039 1.08862 D84 3.12223 0.00000 0.00000 0.00035 0.00035 3.12258 D85 3.12298 0.00000 0.00000 0.00029 0.00029 3.12327 D86 -1.04482 0.00000 0.00000 0.00038 0.00038 -1.04444 D87 0.98918 0.00000 0.00000 0.00034 0.00034 0.98952 D88 1.08771 0.00000 0.00000 0.00035 0.00035 1.08806 D89 -3.08009 0.00000 0.00000 0.00045 0.00045 -3.07964 D90 -1.04609 0.00000 0.00000 0.00041 0.00041 -1.04568 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001453 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy= 3.877719D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5654 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4941 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1052 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1017 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5475 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1059 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1041 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5642 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1038 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1066 -DE/DX = 0.0 ! ! R11 R(4,5) 1.481 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1057 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1022 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4351 -DE/DX = 0.0 ! ! R15 R(5,18) 1.3937 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0795 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4974 -DE/DX = 0.0 ! ! R18 R(16,21) 1.5392 -DE/DX = 0.0 ! ! R19 R(16,23) 1.1115 -DE/DX = 0.0 ! ! R20 R(16,24) 1.1069 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4031 -DE/DX = 0.0 ! ! R22 R(17,22) 1.0847 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4942 -DE/DX = 0.0 ! ! R24 R(19,20) 1.5382 -DE/DX = 0.0 ! ! R25 R(19,25) 1.1098 -DE/DX = 0.0 ! ! R26 R(19,26) 1.1071 -DE/DX = 0.0 ! ! R27 R(20,21) 1.5358 -DE/DX = 0.0 ! ! R28 R(20,27) 1.1051 -DE/DX = 0.0 ! ! R29 R(20,28) 1.1071 -DE/DX = 0.0 ! ! R30 R(21,29) 1.1073 -DE/DX = 0.0 ! ! R31 R(21,30) 1.1051 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.0868 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.9029 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.577 -DE/DX = 0.0 ! ! A4 A(6,1,10) 113.1871 -DE/DX = 0.0 ! ! A5 A(6,1,11) 113.1198 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.9731 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.8683 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.4363 -DE/DX = 0.0 ! ! A9 A(1,2,9) 108.6114 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.9878 -DE/DX = 0.0 ! ! A11 A(3,2,9) 109.037 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.583 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.0228 -DE/DX = 0.0 ! ! A14 A(2,3,7) 109.1177 -DE/DX = 0.0 ! ! A15 A(2,3,15) 108.7706 -DE/DX = 0.0 ! ! A16 A(4,3,7) 108.7888 -DE/DX = 0.0 ! ! A17 A(4,3,15) 108.0736 -DE/DX = 0.0 ! ! A18 A(7,3,15) 106.7525 -DE/DX = 0.0 ! ! A19 A(3,4,5) 103.2383 -DE/DX = 0.0 ! ! A20 A(3,4,12) 110.3674 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.6263 -DE/DX = 0.0 ! ! A22 A(5,4,12) 112.0218 -DE/DX = 0.0 ! ! A23 A(5,4,13) 113.5937 -DE/DX = 0.0 ! ! A24 A(12,4,13) 107.0224 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.669 -DE/DX = 0.0 ! ! A26 A(4,5,18) 133.8254 -DE/DX = 0.0 ! ! A27 A(6,5,18) 107.2878 -DE/DX = 0.0 ! ! A28 A(1,6,5) 110.6193 -DE/DX = 0.0 ! ! A29 A(1,6,14) 117.5753 -DE/DX = 0.0 ! ! A30 A(5,6,14) 121.6653 -DE/DX = 0.0 ! ! A31 A(17,16,21) 111.738 -DE/DX = 0.0 ! ! A32 A(17,16,23) 108.4891 -DE/DX = 0.0 ! ! A33 A(17,16,24) 111.1849 -DE/DX = 0.0 ! ! A34 A(21,16,23) 109.8297 -DE/DX = 0.0 ! ! A35 A(21,16,24) 109.6865 -DE/DX = 0.0 ! ! A36 A(23,16,24) 105.7253 -DE/DX = 0.0 ! ! A37 A(16,17,18) 119.8383 -DE/DX = 0.0 ! ! A38 A(16,17,22) 115.9703 -DE/DX = 0.0 ! ! A39 A(18,17,22) 123.3851 -DE/DX = 0.0 ! ! A40 A(5,18,17) 108.468 -DE/DX = 0.0 ! ! A41 A(5,18,19) 128.1422 -DE/DX = 0.0 ! ! A42 A(17,18,19) 123.0692 -DE/DX = 0.0 ! ! A43 A(18,19,20) 110.7349 -DE/DX = 0.0 ! ! A44 A(18,19,25) 108.9649 -DE/DX = 0.0 ! ! A45 A(18,19,26) 110.8269 -DE/DX = 0.0 ! ! A46 A(20,19,25) 110.1462 -DE/DX = 0.0 ! ! A47 A(20,19,26) 110.0475 -DE/DX = 0.0 ! ! A48 A(25,19,26) 106.009 -DE/DX = 0.0 ! ! A49 A(19,20,21) 111.3948 -DE/DX = 0.0 ! ! A50 A(19,20,27) 109.9525 -DE/DX = 0.0 ! ! A51 A(19,20,28) 109.3603 -DE/DX = 0.0 ! ! A52 A(21,20,27) 110.0464 -DE/DX = 0.0 ! ! A53 A(21,20,28) 109.617 -DE/DX = 0.0 ! ! A54 A(27,20,28) 106.3382 -DE/DX = 0.0 ! ! A55 A(16,21,20) 111.6436 -DE/DX = 0.0 ! ! A56 A(16,21,29) 109.2766 -DE/DX = 0.0 ! ! A57 A(16,21,30) 109.865 -DE/DX = 0.0 ! ! A58 A(20,21,29) 109.5762 -DE/DX = 0.0 ! ! A59 A(20,21,30) 110.0253 -DE/DX = 0.0 ! ! A60 A(29,21,30) 106.3078 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.5035 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 71.6735 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -172.8775 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 70.4322 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -167.3908 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -51.9418 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -171.6928 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -49.5158 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 65.9332 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 62.4709 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -83.5523 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -56.2007 -DE/DX = 0.0 ! ! D13 D(10,1,6,14) 157.776 -DE/DX = 0.0 ! ! D14 D(11,1,6,5) -178.0834 -DE/DX = 0.0 ! ! D15 D(11,1,6,14) 35.8933 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 46.723 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 169.2701 -DE/DX = 0.0 ! ! D18 D(1,2,3,15) -74.6259 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -75.1554 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) 47.3917 -DE/DX = 0.0 ! ! D21 D(8,2,3,15) 163.4957 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) 168.8671 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) -68.5857 -DE/DX = 0.0 ! ! D24 D(9,2,3,15) 47.5183 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -45.9643 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 73.9181 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -167.827 -DE/DX = 0.0 ! ! D28 D(7,3,4,5) -168.6878 -DE/DX = 0.0 ! ! D29 D(7,3,4,12) -48.8054 -DE/DX = 0.0 ! ! D30 D(7,3,4,13) 69.4495 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) 75.7629 -DE/DX = 0.0 ! ! D32 D(15,3,4,12) -164.3547 -DE/DX = 0.0 ! ! D33 D(15,3,4,13) -46.0999 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 60.6162 -DE/DX = 0.0 ! ! D35 D(3,4,5,18) -92.7785 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -58.1235 -DE/DX = 0.0 ! ! D37 D(12,4,5,18) 148.4817 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) -179.5393 -DE/DX = 0.0 ! ! D39 D(13,4,5,18) 27.0659 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -75.6597 -DE/DX = 0.0 ! ! D41 D(4,5,6,14) 68.7477 -DE/DX = 0.0 ! ! D42 D(18,5,6,1) 84.5619 -DE/DX = 0.0 ! ! D43 D(18,5,6,14) -131.0307 -DE/DX = 0.0 ! ! D44 D(4,5,18,17) 176.5685 -DE/DX = 0.0 ! ! D45 D(4,5,18,19) 2.9902 -DE/DX = 0.0 ! ! D46 D(6,5,18,17) 21.7965 -DE/DX = 0.0 ! ! D47 D(6,5,18,19) -151.7817 -DE/DX = 0.0 ! ! D48 D(21,16,17,18) -31.7808 -DE/DX = 0.0 ! ! D49 D(21,16,17,22) 138.2838 -DE/DX = 0.0 ! ! D50 D(23,16,17,18) 89.4439 -DE/DX = 0.0 ! ! D51 D(23,16,17,22) -100.4915 -DE/DX = 0.0 ! ! D52 D(24,16,17,18) -154.7017 -DE/DX = 0.0 ! ! D53 D(24,16,17,22) 15.3629 -DE/DX = 0.0 ! ! D54 D(17,16,21,20) 48.9258 -DE/DX = 0.0 ! ! D55 D(17,16,21,29) -72.451 -DE/DX = 0.0 ! ! D56 D(17,16,21,30) 171.2755 -DE/DX = 0.0 ! ! D57 D(23,16,21,20) -71.5186 -DE/DX = 0.0 ! ! D58 D(23,16,21,29) 167.1046 -DE/DX = 0.0 ! ! D59 D(23,16,21,30) 50.8311 -DE/DX = 0.0 ! ! D60 D(24,16,21,20) 172.6952 -DE/DX = 0.0 ! ! D61 D(24,16,21,29) 51.3184 -DE/DX = 0.0 ! ! D62 D(24,16,21,30) -64.9551 -DE/DX = 0.0 ! ! D63 D(16,17,18,5) -149.4369 -DE/DX = 0.0 ! ! D64 D(16,17,18,19) 24.5377 -DE/DX = 0.0 ! ! D65 D(22,17,18,5) 41.2691 -DE/DX = 0.0 ! ! D66 D(22,17,18,19) -144.7563 -DE/DX = 0.0 ! ! D67 D(5,18,19,20) 140.9837 -DE/DX = 0.0 ! ! D68 D(5,18,19,25) -97.7177 -DE/DX = 0.0 ! ! D69 D(5,18,19,26) 18.5603 -DE/DX = 0.0 ! ! D70 D(17,18,19,20) -31.7436 -DE/DX = 0.0 ! ! D71 D(17,18,19,25) 89.5551 -DE/DX = 0.0 ! ! D72 D(17,18,19,26) -154.1669 -DE/DX = 0.0 ! ! D73 D(18,19,20,21) 47.7807 -DE/DX = 0.0 ! ! D74 D(18,19,20,27) 170.0495 -DE/DX = 0.0 ! ! D75 D(18,19,20,28) -73.5419 -DE/DX = 0.0 ! ! D76 D(25,19,20,21) -72.8182 -DE/DX = 0.0 ! ! D77 D(25,19,20,27) 49.4507 -DE/DX = 0.0 ! ! D78 D(25,19,20,28) 165.8592 -DE/DX = 0.0 ! ! D79 D(26,19,20,21) 170.6573 -DE/DX = 0.0 ! ! D80 D(26,19,20,27) -67.0738 -DE/DX = 0.0 ! ! D81 D(26,19,20,28) 49.3347 -DE/DX = 0.0 ! ! D82 D(19,20,21,16) -58.8518 -DE/DX = 0.0 ! ! D83 D(19,20,21,29) 62.3511 -DE/DX = 0.0 ! ! D84 D(19,20,21,30) 178.8904 -DE/DX = 0.0 ! ! D85 D(27,20,21,16) 178.9336 -DE/DX = 0.0 ! ! D86 D(27,20,21,29) -59.8635 -DE/DX = 0.0 ! ! D87 D(27,20,21,30) 56.6758 -DE/DX = 0.0 ! ! D88 D(28,20,21,16) 62.3211 -DE/DX = 0.0 ! ! D89 D(28,20,21,29) -176.476 -DE/DX = 0.0 ! ! D90 D(28,20,21,30) -59.9366 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674329 -1.340567 -0.415997 2 6 0 2.828008 -0.328859 -0.725579 3 6 0 2.472121 1.157674 -0.484335 4 6 0 1.757785 1.454765 0.875103 5 6 0 0.722581 0.398519 0.952188 6 6 0 1.234037 -0.942375 0.955114 7 1 0 3.392851 1.763807 -0.542057 8 1 0 3.702830 -0.594948 -0.103529 9 1 0 3.137922 -0.458879 -1.777272 10 1 0 0.876119 -1.244570 -1.174402 11 1 0 2.044040 -2.377047 -0.467640 12 1 0 2.478861 1.390352 1.710864 13 1 0 1.346189 2.477224 0.882129 14 1 0 1.791145 -1.334566 1.792453 15 1 0 1.811249 1.502826 -1.302031 16 6 0 -2.158836 -1.553395 -0.040573 17 6 0 -1.083889 -0.968986 0.822673 18 6 0 -0.616617 0.330158 0.572310 19 6 0 -1.431922 1.369363 -0.126229 20 6 0 -2.371028 0.721937 -1.158206 21 6 0 -3.125693 -0.472864 -0.556933 22 1 0 -0.833203 -1.531735 1.715386 23 1 0 -1.678905 -2.071292 -0.899034 24 1 0 -2.726810 -2.333880 0.501192 25 1 0 -2.021561 1.931830 0.627228 26 1 0 -0.779590 2.114190 -0.621479 27 1 0 -3.089027 1.471608 -1.537212 28 1 0 -1.780303 0.386626 -2.032464 29 1 0 -3.765355 -0.125760 0.277560 30 1 0 -3.807325 -0.907855 -1.310239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565365 0.000000 3 C 2.623424 1.547461 0.000000 4 C 3.080225 2.624666 1.564165 0.000000 5 C 2.408770 2.788691 2.387636 1.480960 0.000000 6 C 1.494109 2.396220 2.831091 2.454994 1.435129 7 H 3.550542 2.175312 1.103844 2.185701 3.350690 8 H 2.183667 1.105922 2.175165 2.990359 3.314121 9 H 2.184616 1.104089 2.174448 3.549916 3.744190 10 H 1.105230 2.202235 2.965501 3.502031 2.691784 11 H 1.101655 2.208214 3.560588 4.070342 3.386138 12 H 3.553692 3.002306 2.207506 1.105711 2.154957 13 H 4.045780 3.557332 2.208203 1.102217 2.171361 14 H 2.211546 2.902932 3.443655 2.936497 2.202603 15 H 2.981390 2.172824 1.106575 2.178321 2.736091 16 C 3.857381 5.180476 5.384477 5.022689 3.619131 17 C 3.046333 4.255559 4.344671 3.735295 2.269401 18 C 3.002750 3.739553 3.367727 2.644656 1.393711 19 C 4.132370 4.624951 3.926144 3.344277 2.597576 20 C 4.601056 5.321777 4.909182 4.660309 3.758827 21 C 4.879855 5.957829 5.830905 5.441951 4.224449 22 H 3.296522 4.561763 4.795504 4.042088 2.593996 23 H 3.465756 4.835124 5.275341 5.233687 3.910770 24 H 4.604121 6.031672 6.339645 5.882621 4.423540 25 H 5.045444 5.518978 4.693408 3.817393 3.160215 26 H 4.242556 4.358220 3.392250 3.018753 2.770644 27 H 5.644024 6.237927 5.668640 5.413976 4.677284 28 H 4.186961 4.843180 4.590679 4.702439 3.895217 29 H 5.616666 6.672328 6.413564 5.775828 4.568540 30 H 5.570946 6.686157 6.661830 6.428697 5.229267 6 7 8 9 10 6 C 0.000000 7 H 3.771661 0.000000 8 H 2.708573 2.419116 0.000000 9 H 3.365187 2.555598 1.771737 0.000000 10 H 2.180429 3.972926 3.091776 2.469113 0.000000 11 H 2.176837 4.355629 2.461714 2.567310 1.773712 12 H 2.749975 2.459776 2.954918 4.002638 4.223312 13 H 3.422216 2.593472 3.995438 4.347807 4.278088 14 H 1.079499 4.197061 2.792190 3.914534 3.106060 15 H 3.377408 1.774018 3.068411 2.415409 2.904986 16 C 3.588360 6.486644 5.939841 5.680646 3.254518 17 C 2.321860 5.419581 4.889830 4.984337 2.811741 18 C 2.278333 4.401477 4.468803 4.498853 2.785504 19 C 3.690633 4.858697 5.497700 5.191520 3.641204 20 C 4.498061 5.889605 6.303831 5.667990 3.796232 21 C 4.638316 6.891614 6.844648 6.381403 4.122050 22 H 2.280096 5.815168 4.976104 5.396250 3.369736 23 H 3.632844 6.368527 5.636976 5.154901 2.699527 24 H 4.222635 7.438391 6.688037 6.565220 4.120110 25 H 4.355168 5.541780 6.299784 6.173928 4.661753 26 H 3.985340 4.187881 5.263059 4.827364 3.785283 27 H 5.543275 6.564333 7.242612 6.523749 4.819921 28 H 4.447259 5.556930 5.894831 4.996893 3.233210 29 H 5.110760 7.448634 7.492607 7.210308 4.990311 30 H 5.527056 7.718188 7.612916 6.975397 4.697496 11 12 13 14 15 11 H 0.000000 12 H 4.373585 0.000000 13 H 5.086533 1.775116 0.000000 14 H 2.501749 2.811546 3.944163 0.000000 15 H 3.975401 3.088024 2.436450 4.198456 0.000000 16 C 4.304062 5.765537 5.420560 4.360071 5.166559 17 C 3.664899 4.364465 4.217248 3.056132 4.359593 18 C 3.935676 3.464433 2.925489 3.171336 3.283723 19 C 5.121958 4.320830 3.156270 4.623931 3.452315 20 C 5.438144 5.674484 4.589303 5.500844 4.256985 21 C 5.509993 6.326571 5.547220 5.517014 5.369536 22 H 3.709270 4.416829 4.638514 2.632872 5.030556 23 H 3.760307 6.006793 5.745671 4.452877 5.011776 24 H 4.868419 6.514002 6.315153 4.803946 6.210145 25 H 6.024473 4.660608 3.421136 5.154011 4.312368 26 H 5.307331 4.072010 2.628986 4.932511 2.747611 27 H 6.504191 6.446548 5.151274 6.540441 4.906016 28 H 4.971133 5.758511 4.758194 5.508878 3.831277 29 H 6.274766 6.583555 5.767921 5.884794 6.020458 30 H 6.091549 7.343361 6.544001 6.414955 6.113904 16 17 18 19 20 16 C 0.000000 17 C 1.497411 0.000000 18 C 2.510346 1.403139 0.000000 19 C 3.013015 2.547434 1.494198 0.000000 20 C 2.543868 2.905138 2.495223 1.538199 0.000000 21 C 1.539152 2.513645 2.866269 2.539324 1.535772 22 H 2.200264 1.084650 2.195490 3.488034 3.962508 23 H 1.111532 2.129177 3.010028 3.535015 2.889348 24 H 1.106915 2.159971 3.399275 3.972959 3.495454 25 H 3.551282 3.054859 2.131253 1.109839 2.184890 26 H 3.961181 3.418208 2.152780 1.107057 2.181541 27 H 3.500833 3.942859 3.444678 2.178836 1.105068 28 H 2.806171 3.236430 2.853454 2.172756 1.107121 29 H 2.172615 2.863291 3.195198 2.800598 2.173513 30 H 2.178598 3.459791 3.906058 3.497162 2.177679 21 22 23 24 25 21 C 0.000000 22 H 3.397080 0.000000 23 H 2.182934 2.800272 0.000000 24 H 2.177641 2.388190 1.768527 0.000000 25 H 2.898948 3.820022 4.297892 4.325454 0.000000 26 H 3.493023 4.330886 4.289995 4.983712 1.770598 27 H 2.177903 4.968723 3.866245 4.332209 2.456846 28 H 2.173934 4.315493 2.708561 3.836201 3.085421 29 H 1.107261 3.555506 3.085893 2.450384 2.719699 30 H 1.105129 4.288243 2.460253 2.546044 3.873828 26 27 28 29 30 26 H 0.000000 27 H 2.566122 0.000000 28 H 2.444746 1.770654 0.000000 29 H 3.839328 2.510459 3.088556 0.000000 30 H 4.332935 2.495859 2.511196 1.770463 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 1.499781 -1.436835 -0.668262 2 6 0 2.725079 -0.514159 -0.980802 3 6 0 2.542078 0.968994 -0.579050 4 6 0 1.963994 1.199234 0.856018 5 6 0 0.834541 0.243746 0.923993 6 6 0 1.204769 -1.133625 0.764705 7 1 0 3.513290 1.487551 -0.658527 8 1 0 3.611464 -0.921379 -0.459690 9 1 0 2.941749 -0.570308 -2.061964 10 1 0 0.661931 -1.192172 -1.346259 11 1 0 1.756562 -2.493838 -0.842767 12 1 0 2.734258 0.985684 1.620012 13 1 0 1.660942 2.250662 0.988459 14 1 0 1.778915 -1.656472 1.514576 15 1 0 1.861625 1.453197 -1.305024 16 6 0 -2.296910 -1.319637 0.003148 17 6 0 -1.107116 -0.926706 0.823046 18 6 0 -0.528935 0.340260 0.651870 19 6 0 -1.282715 1.515191 0.118972 20 6 0 -2.356636 1.063297 -0.885291 21 6 0 -3.183382 -0.107044 -0.332672 22 1 0 -0.850337 -1.594768 1.638046 23 1 0 -1.937085 -1.794996 -0.934970 24 1 0 -2.900399 -2.091482 0.518237 25 1 0 -1.754539 2.055338 0.965946 26 1 0 -0.595769 2.239169 -0.360129 27 1 0 -3.020015 1.911095 -1.134972 28 1 0 -1.869361 0.759827 -1.831962 29 1 0 -3.720923 0.216624 0.579641 30 1 0 -3.959602 -0.400023 -1.062710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7440844 0.6596914 0.5866958 ********************************************************************** 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 -- -1.09808 -1.06133 -0.98115 -0.96130 -0.93614 Alpha occ. eigenvalues -- -0.88308 -0.80710 -0.77379 -0.73924 -0.72879 Alpha occ. eigenvalues -- -0.69306 -0.63135 -0.59905 -0.55737 -0.55075 Alpha occ. eigenvalues -- -0.54769 -0.52773 -0.52323 -0.51192 -0.49957 Alpha occ. eigenvalues -- -0.48684 -0.47376 -0.46592 -0.45780 -0.44983 Alpha occ. eigenvalues -- -0.43467 -0.42360 -0.41683 -0.41389 -0.40598 Alpha occ. eigenvalues -- -0.39704 -0.33043 -0.27334 Alpha virt. eigenvalues -- 0.00434 0.06331 0.15020 0.15318 0.15413 Alpha virt. eigenvalues -- 0.15676 0.16014 0.16810 0.17415 0.17803 Alpha virt. eigenvalues -- 0.18595 0.18789 0.19994 0.20516 0.21202 Alpha virt. eigenvalues -- 0.21504 0.21546 0.21897 0.22140 0.22470 Alpha virt. eigenvalues -- 0.22569 0.22866 0.23040 0.23794 0.23827 Alpha virt. eigenvalues -- 0.24021 0.24121 0.24208 0.24288 0.24345 Alpha virt. eigenvalues -- 0.24365 0.25115 0.25358 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09808 -1.06133 -0.98115 -0.96130 -0.93614 1 1 C 1S 0.25986 -0.20301 -0.07910 -0.31484 -0.34348 2 1PX 0.00493 -0.03778 -0.08675 -0.01942 -0.02896 3 1PY 0.06714 -0.04939 -0.02315 0.00191 0.00657 4 1PZ 0.05610 -0.02806 0.06141 -0.01531 -0.00253 5 2 C 1S 0.23034 -0.23980 -0.30236 -0.17485 -0.17414 6 1PX -0.05531 0.03803 -0.00637 0.04432 0.05209 7 1PY 0.01500 -0.02127 -0.05584 0.09359 0.12396 8 1PZ 0.04273 -0.03500 -0.00300 0.00570 0.01513 9 3 C 1S 0.22933 -0.23932 -0.31991 0.13131 0.20521 10 1PX -0.03610 0.01792 -0.02235 -0.03264 -0.02311 11 1PY -0.04818 0.04617 0.03959 0.07710 0.08540 12 1PZ 0.03664 -0.02927 0.01120 0.07699 0.09310 13 4 C 1S 0.24551 -0.21491 -0.12596 0.30275 0.35599 14 1PX -0.04055 -0.00362 -0.08546 -0.03329 0.01133 15 1PY -0.06872 0.04819 -0.02442 0.01246 0.00834 16 1PZ -0.04547 0.04381 0.06973 -0.01453 -0.02284 17 5 C 1S 0.38158 -0.14133 0.27227 0.16075 0.11165 18 1PX -0.02109 -0.11483 -0.17388 0.00777 0.08887 19 1PY -0.05181 0.01244 -0.09771 0.14947 0.09225 20 1PZ -0.06349 0.02283 -0.00021 -0.00055 0.02569 21 6 C 1S 0.30768 -0.16902 0.16756 -0.16202 -0.12883 22 1PX -0.02032 -0.04575 -0.10213 -0.01809 -0.03295 23 1PY 0.10193 -0.04126 0.07607 0.07125 0.07090 24 1PZ -0.05803 0.04868 0.04486 0.08408 0.10382 25 7 H 1S 0.08066 -0.09233 -0.14829 0.06109 0.10084 26 8 H 1S 0.09393 -0.10116 -0.13153 -0.07772 -0.07697 27 9 H 1S 0.08276 -0.09100 -0.13726 -0.08107 -0.08534 28 10 H 1S 0.11585 -0.07129 -0.02159 -0.13100 -0.13950 29 11 H 1S 0.08721 -0.07350 -0.04043 -0.14606 -0.16346 30 12 H 1S 0.09341 -0.08991 -0.05977 0.11786 0.15524 31 13 H 1S 0.08849 -0.07199 -0.05229 0.15102 0.16058 32 14 H 1S 0.10134 -0.06607 0.04877 -0.06924 -0.05072 33 15 H 1S 0.09851 -0.09532 -0.13322 0.06389 0.08521 34 16 C 1S 0.17355 0.30386 -0.08427 -0.33290 0.32970 35 1PX 0.03130 -0.00184 0.09305 -0.00946 -0.00571 36 1PY 0.04973 0.08362 -0.03499 0.00514 -0.00902 37 1PZ 0.01112 0.00092 0.05188 -0.01910 0.01995 38 17 C 1S 0.26598 0.20928 0.25987 -0.19760 0.16339 39 1PX 0.04143 -0.07866 0.12731 0.07157 -0.08726 40 1PY 0.07679 0.04257 0.08347 0.08454 -0.06219 41 1PZ -0.03206 -0.05412 0.03273 0.03463 -0.02511 42 18 C 1S 0.35568 0.16333 0.34686 0.15903 -0.05907 43 1PX 0.04881 -0.13352 0.09792 0.02822 0.04295 44 1PY -0.05663 0.00434 -0.12303 0.16823 -0.09160 45 1PZ -0.00826 -0.03365 0.06006 -0.02613 0.04551 46 19 C 1S 0.20442 0.26927 -0.04650 0.35327 -0.29732 47 1PX 0.01524 -0.05573 0.09601 0.02227 0.02943 48 1PY -0.06662 -0.06506 -0.04119 0.00424 -0.00833 49 1PZ 0.00240 -0.02677 0.07102 -0.00839 0.03421 50 20 C 1S 0.16759 0.33555 -0.26559 0.17204 -0.21410 51 1PX 0.02254 0.00739 0.04456 0.07667 -0.06625 52 1PY -0.02661 -0.05130 0.02894 0.08082 -0.07940 53 1PZ 0.03971 0.06265 -0.00963 0.03214 -0.02449 54 21 C 1S 0.15963 0.34669 -0.27764 -0.13912 0.12490 55 1PX 0.05072 0.07966 -0.01276 -0.00697 0.00096 56 1PY 0.00321 0.01018 -0.03272 0.11519 -0.13029 57 1PZ 0.00534 0.00112 0.02853 -0.02827 0.03635 58 22 H 1S 0.10207 0.05715 0.12557 -0.09864 0.07429 59 23 H 1S 0.07299 0.12040 -0.03760 -0.14545 0.13776 60 24 H 1S 0.05955 0.11256 -0.03841 -0.15489 0.15950 61 25 H 1S 0.07784 0.10985 -0.02437 0.15150 -0.12821 62 26 H 1S 0.08312 0.08859 -0.02183 0.17473 -0.13017 63 27 H 1S 0.05840 0.12755 -0.12251 0.08334 -0.10558 64 28 H 1S 0.07201 0.13723 -0.11011 0.06823 -0.08866 65 29 H 1S 0.06593 0.14371 -0.11541 -0.05462 0.05100 66 30 H 1S 0.05592 0.13213 -0.12767 -0.06718 0.06224 6 7 8 9 10 O O O O O Eigenvalues -- -0.88308 -0.80710 -0.77379 -0.73924 -0.72879 1 1 C 1S 0.10362 0.25681 -0.02983 -0.24808 -0.20710 2 1PX -0.07110 -0.02763 -0.06631 0.00584 0.18658 3 1PY -0.02502 -0.07752 -0.02364 0.08996 0.09592 4 1PZ 0.11789 -0.00429 0.10642 0.20627 -0.05563 5 2 C 1S -0.28706 -0.15219 -0.15367 0.00814 0.35327 6 1PX -0.06688 -0.09015 -0.01004 0.06847 0.14850 7 1PY -0.09097 -0.12968 0.07813 0.14690 -0.11879 8 1PZ 0.05621 0.03360 0.05200 0.05411 -0.05230 9 3 C 1S -0.26320 -0.17023 0.15508 0.13063 -0.32356 10 1PX -0.06810 -0.06692 0.02421 0.04834 0.01616 11 1PY 0.04229 0.05651 0.07846 -0.05255 -0.22369 12 1PZ 0.11506 0.12585 0.02280 -0.10083 0.04419 13 4 C 1S 0.16585 0.24389 0.01895 -0.25702 0.10314 14 1PX -0.06924 -0.00349 0.12512 -0.01319 -0.10402 15 1PY -0.06208 0.05151 0.01681 -0.14141 -0.09604 16 1PZ 0.08769 0.06963 -0.04830 -0.07643 0.18894 17 5 C 1S 0.22593 -0.10595 -0.17035 0.10091 0.18489 18 1PX 0.15776 0.15666 0.12398 0.06987 0.09978 19 1PY -0.06625 0.12592 -0.14824 -0.21009 0.05409 20 1PZ 0.01552 0.00202 0.02426 -0.00479 0.07295 21 6 C 1S 0.31240 0.00481 0.19213 0.35695 -0.08175 22 1PX 0.04004 0.08583 0.00589 0.06162 0.01578 23 1PY 0.05555 -0.10051 -0.06802 0.06499 0.12999 24 1PZ 0.00123 -0.09458 0.03667 0.13653 0.12520 25 7 H 1S -0.14701 -0.10170 0.10370 0.07432 -0.20546 26 8 H 1S -0.12548 -0.07256 -0.07510 0.02007 0.24361 27 9 H 1S -0.16592 -0.09447 -0.10331 -0.02472 0.21418 28 10 H 1S 0.02894 0.11936 -0.02289 -0.17769 -0.14492 29 11 H 1S 0.04107 0.15604 -0.01946 -0.18324 -0.11899 30 12 H 1S 0.08693 0.12891 0.03862 -0.13542 0.09296 31 13 H 1S 0.05644 0.14670 -0.00671 -0.19728 0.02216 32 14 H 1S 0.14429 0.02029 0.12732 0.22674 -0.02028 33 15 H 1S -0.12934 -0.08367 0.07020 0.06642 -0.23006 34 16 C 1S -0.08807 0.27837 -0.02310 0.17671 0.10346 35 1PX -0.12159 0.03803 0.21122 -0.09626 0.06417 36 1PY 0.03528 -0.10804 -0.06086 -0.09450 -0.08614 37 1PZ -0.07687 0.02115 0.09188 -0.04656 0.01682 38 17 C 1S -0.27070 -0.03520 0.29340 -0.21129 0.03673 39 1PX 0.03543 -0.16447 -0.00576 -0.05281 -0.05427 40 1PY -0.05036 -0.11821 -0.12200 -0.09934 -0.08728 41 1PZ 0.01296 -0.07460 0.03508 -0.03483 0.00386 42 18 C 1S -0.21902 -0.12324 -0.21217 -0.12876 -0.08398 43 1PX 0.14423 -0.11022 -0.12253 0.05622 0.07236 44 1PY 0.00871 0.17921 -0.19394 0.13990 -0.01174 45 1PZ 0.01451 -0.07905 -0.00306 -0.03799 0.03169 46 19 C 1S -0.17336 0.28974 -0.06384 0.21162 -0.04079 47 1PX -0.07342 0.04578 -0.17015 0.02377 -0.05171 48 1PY 0.03824 0.08007 0.03161 0.12297 0.03372 49 1PZ -0.06911 0.02692 -0.16101 0.01088 -0.08380 50 20 C 1S 0.20066 -0.15584 0.32145 -0.10850 0.15517 51 1PX -0.11534 0.15191 0.04647 0.08111 0.02946 52 1PY -0.04817 0.08105 0.11553 0.05800 0.06839 53 1PZ -0.04409 0.06288 -0.09614 0.05716 -0.08370 54 21 C 1S 0.27169 -0.21461 -0.28846 -0.02926 -0.15780 55 1PX -0.04801 0.06946 0.11985 -0.00363 0.07945 56 1PY 0.06234 -0.13383 0.12959 -0.12201 0.01216 57 1PZ -0.05843 0.06681 -0.05597 0.04096 -0.03952 58 22 H 1S -0.09538 -0.02670 0.20082 -0.07782 0.04114 59 23 H 1S -0.03114 0.14787 -0.00007 0.10492 0.07056 60 24 H 1S -0.03614 0.16105 -0.02752 0.13756 0.06719 61 25 H 1S -0.07705 0.15077 -0.04888 0.12989 -0.03370 62 26 H 1S -0.07192 0.17081 -0.03683 0.14589 -0.00553 63 27 H 1S 0.11428 -0.09550 0.19398 -0.05954 0.10376 64 28 H 1S 0.09033 -0.07348 0.18545 -0.06546 0.10961 65 29 H 1S 0.11750 -0.10494 -0.16845 -0.01190 -0.11184 66 30 H 1S 0.15365 -0.13008 -0.17865 -0.00856 -0.09192 11 12 13 14 15 O O O O O Eigenvalues -- -0.69306 -0.63135 -0.59905 -0.55737 -0.55075 1 1 C 1S 0.09081 0.04699 0.00601 0.04341 0.00573 2 1PX -0.11318 -0.06235 -0.04581 -0.14112 0.17316 3 1PY 0.03494 0.03322 0.25401 0.09285 0.07384 4 1PZ -0.12319 -0.14208 -0.03574 -0.00919 0.24939 5 2 C 1S -0.08961 -0.01005 0.00241 -0.01239 0.02958 6 1PX -0.11707 -0.09025 -0.21303 0.07691 -0.02407 7 1PY 0.06240 0.02819 0.09609 0.04714 -0.04660 8 1PZ -0.05521 -0.09730 0.06766 0.21248 0.38676 9 3 C 1S 0.09203 0.01400 0.00572 0.01004 0.02715 10 1PX -0.08561 -0.09093 -0.19183 0.30238 -0.12484 11 1PY 0.04356 0.00489 -0.17723 -0.10949 -0.12849 12 1PZ -0.09936 -0.08434 0.03416 0.24427 0.19938 13 4 C 1S -0.12960 -0.03984 -0.01437 0.01083 -0.00741 14 1PX -0.14532 -0.13226 -0.07553 0.36982 -0.05513 15 1PY -0.03670 -0.03504 -0.26969 -0.11311 -0.06262 16 1PZ -0.11861 -0.03351 -0.09489 0.07427 -0.24393 17 5 C 1S 0.19889 0.12896 0.05742 -0.04308 -0.07846 18 1PX -0.13538 0.01045 0.28360 -0.05786 -0.01048 19 1PY 0.06649 0.02776 -0.03832 -0.21018 0.16144 20 1PZ -0.10789 0.02008 -0.09576 -0.03578 -0.16673 21 6 C 1S -0.17174 -0.11705 -0.07909 -0.08806 -0.06131 22 1PX -0.10618 -0.12242 0.00510 -0.16468 0.10716 23 1PY 0.12845 0.10572 0.23686 0.18895 -0.09329 24 1PZ -0.12476 -0.02102 -0.13626 -0.18958 -0.20854 25 7 H 1S 0.01269 -0.04079 -0.17018 0.14541 -0.11765 26 8 H 1S -0.13305 -0.09049 -0.11899 0.09196 0.13781 27 9 H 1S -0.02410 0.04551 -0.07529 -0.14491 -0.25692 28 10 H 1S 0.15133 0.10491 0.07321 0.10847 -0.18160 29 11 H 1S 0.01732 0.00711 -0.16475 -0.06375 -0.04769 30 12 H 1S -0.17060 -0.09183 -0.05640 0.22932 -0.13901 31 13 H 1S -0.06768 -0.01732 -0.17592 -0.13425 -0.05389 32 14 H 1S -0.21087 -0.14294 -0.18162 -0.25916 -0.06233 33 15 H 1S 0.12948 0.08172 0.01063 -0.26756 -0.06151 34 16 C 1S 0.19261 -0.05871 -0.02187 0.00924 -0.05752 35 1PX -0.00297 -0.03833 0.12131 -0.05704 0.00884 36 1PY -0.15779 -0.12361 0.20105 -0.10070 -0.03923 37 1PZ -0.14056 0.20273 0.09617 -0.12451 0.10964 38 17 C 1S -0.19745 0.14790 0.05392 -0.03749 0.10711 39 1PX -0.00527 0.01552 -0.14237 0.13165 -0.02240 40 1PY -0.04401 -0.28283 0.07211 0.07004 -0.11705 41 1PZ -0.12025 0.24134 -0.13317 -0.02191 0.09908 42 18 C 1S 0.03477 -0.20807 -0.09472 0.00128 0.04905 43 1PX 0.26362 0.17505 -0.17480 0.02363 0.02294 44 1PY 0.04565 -0.01063 -0.05260 -0.13765 0.09994 45 1PZ -0.05058 0.12707 -0.10583 0.01375 -0.07993 46 19 C 1S -0.12082 0.08584 0.01510 0.04676 -0.00989 47 1PX 0.06328 -0.07520 -0.14556 -0.07133 0.25664 48 1PY -0.01507 0.32551 -0.11285 0.13275 -0.01224 49 1PZ -0.14017 0.02028 0.00519 0.01305 -0.07544 50 20 C 1S 0.16757 -0.03393 -0.01379 -0.02885 -0.02174 51 1PX 0.05014 -0.13008 0.04903 -0.02081 0.01665 52 1PY 0.03050 0.20879 -0.07019 0.11765 -0.03624 53 1PZ -0.19910 0.06070 0.20074 0.00744 -0.20236 54 21 C 1S -0.17067 0.05711 0.01373 -0.01228 0.02570 55 1PX 0.10791 -0.23298 0.14610 -0.09842 -0.15579 56 1PY -0.07082 0.07062 0.08989 -0.06456 -0.03224 57 1PZ -0.12921 0.10109 0.16171 -0.05307 -0.10447 58 22 H 1S -0.14276 0.29670 -0.09897 -0.04730 0.14704 59 23 H 1S 0.20610 -0.10905 -0.09703 0.09610 -0.08004 60 24 H 1S 0.11683 0.10488 -0.12014 0.03463 0.02437 61 25 H 1S -0.14336 0.17630 0.01349 0.09530 -0.12418 62 26 H 1S 0.00181 0.14565 -0.10561 0.03592 0.12444 63 27 H 1S 0.10156 0.13119 -0.09397 0.05716 -0.00524 64 28 H 1S 0.19408 -0.12266 -0.09460 -0.04468 0.11925 65 29 H 1S -0.19016 0.17027 0.06418 -0.01494 -0.00297 66 30 H 1S -0.06139 0.07895 -0.15125 0.07948 0.14570 16 17 18 19 20 O O O O O Eigenvalues -- -0.54769 -0.52773 -0.52323 -0.51192 -0.49957 1 1 C 1S 0.04119 -0.00764 -0.04238 0.02304 -0.00295 2 1PX 0.11673 0.07261 0.00601 -0.00455 -0.29936 3 1PY -0.19591 0.04015 0.33628 0.08271 0.15581 4 1PZ 0.08764 0.05876 0.17352 -0.12821 0.12972 5 2 C 1S -0.04478 0.02086 0.08991 -0.00027 0.01591 6 1PX 0.12253 -0.07004 -0.13238 -0.24434 0.07890 7 1PY -0.07239 0.00313 -0.04519 0.16063 0.20357 8 1PZ 0.19270 0.06782 -0.05250 -0.06373 -0.06599 9 3 C 1S 0.05337 0.01627 -0.07378 0.03702 -0.04550 10 1PX 0.11826 -0.13641 -0.20172 -0.06592 0.22390 11 1PY 0.05707 -0.04763 0.00721 -0.17225 -0.11970 12 1PZ 0.07895 0.00285 -0.02707 -0.03833 -0.09707 13 4 C 1S -0.04325 0.01024 0.05728 0.01482 -0.01013 14 1PX -0.05258 -0.07934 0.05763 0.14086 -0.00338 15 1PY -0.06229 -0.00295 0.40152 -0.21654 0.10113 16 1PZ -0.08260 -0.07801 -0.03400 0.12173 0.19047 17 5 C 1S 0.11439 -0.02901 -0.18031 -0.07133 -0.01817 18 1PX -0.11026 0.01778 -0.15503 0.07027 -0.08308 19 1PY 0.11850 0.08031 -0.12096 0.03743 0.07319 20 1PZ -0.00473 0.00931 -0.11976 0.10611 -0.05678 21 6 C 1S -0.05359 -0.00517 0.10898 -0.01157 0.09536 22 1PX 0.07078 0.05464 -0.01442 0.10576 -0.04265 23 1PY -0.04490 -0.06640 -0.03239 -0.05742 -0.09559 24 1PZ -0.04037 -0.01374 -0.15921 0.13877 -0.16442 25 7 H 1S 0.11667 -0.09610 -0.16401 -0.08254 0.08808 26 8 H 1S 0.12904 -0.00784 -0.03877 -0.20392 -0.02412 27 9 H 1S -0.13762 -0.04785 0.06604 0.00547 0.06039 28 10 H 1S -0.11334 -0.05674 -0.04503 0.07647 0.13290 29 11 H 1S 0.16354 -0.02656 -0.27704 -0.03276 -0.18034 30 12 H 1S -0.07630 -0.07220 -0.01515 0.16970 0.07469 31 13 H 1S -0.06596 0.01053 0.29137 -0.16346 0.08493 32 14 H 1S -0.00728 0.03204 -0.01556 0.12433 -0.00791 33 15 H 1S -0.04908 0.04655 0.06825 0.00873 -0.11379 34 16 C 1S 0.09316 0.00965 0.03734 -0.00878 -0.01771 35 1PX -0.08000 0.24061 -0.12933 -0.25148 0.22304 36 1PY -0.10208 -0.14066 -0.11188 -0.23381 -0.11031 37 1PZ 0.21905 -0.29578 0.03594 0.14545 0.12524 38 17 C 1S -0.10927 0.02470 -0.06350 -0.04229 -0.02383 39 1PX -0.12694 0.04576 0.08045 0.01729 -0.13098 40 1PY 0.05744 0.01123 0.15814 0.10769 -0.28985 41 1PZ -0.03148 -0.05102 -0.08242 0.18585 -0.05674 42 18 C 1S 0.10461 0.03190 0.06413 0.16902 0.02441 43 1PX 0.09500 -0.06587 -0.00779 -0.21175 0.08763 44 1PY 0.06993 0.01575 -0.14610 0.13617 0.30948 45 1PZ 0.08474 0.09453 -0.03915 0.07443 -0.13491 46 19 C 1S -0.09439 -0.00723 -0.03871 -0.01820 -0.01043 47 1PX -0.19448 -0.13470 -0.06962 0.05034 0.17950 48 1PY -0.13228 0.07380 0.01099 -0.23954 -0.18787 49 1PZ 0.11745 0.40841 -0.06078 0.17283 0.08451 50 20 C 1S 0.10386 -0.01592 0.01394 0.03770 0.02249 51 1PX 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56 57 58 59 60 V V V V V Eigenvalues -- 0.23040 0.23794 0.23827 0.24021 0.24121 1 1 C 1S 0.06619 -0.05474 0.24097 -0.02262 0.03737 2 1PX -0.20904 0.05408 -0.02114 -0.06422 0.07026 3 1PY 0.25769 0.00800 -0.13752 -0.02058 -0.04356 4 1PZ -0.02754 0.01170 -0.06330 0.02708 -0.00758 5 2 C 1S -0.02270 -0.07551 -0.09139 0.41056 -0.16101 6 1PX 0.06441 -0.09286 -0.00083 0.21974 -0.13016 7 1PY -0.08626 0.07107 0.01413 -0.03894 0.13306 8 1PZ 0.03391 -0.05669 0.05787 -0.07594 -0.02340 9 3 C 1S 0.08034 -0.13136 0.20382 -0.28765 -0.33616 10 1PX 0.15433 0.06171 -0.02996 -0.08333 0.04987 11 1PY -0.04490 -0.06839 0.10852 -0.05559 -0.19106 12 1PZ 0.05194 0.13929 -0.10088 0.09648 0.15518 13 4 C 1S -0.04464 -0.27066 -0.05388 0.14400 0.02802 14 1PX -0.23608 -0.09121 0.01930 0.04897 -0.00882 15 1PY 0.29467 -0.04467 -0.08277 0.00671 0.03847 16 1PZ -0.11732 -0.16852 0.03869 0.02723 -0.08443 17 5 C 1S 0.10400 0.01334 -0.03189 0.03885 0.00591 18 1PX 0.19521 0.04588 -0.02217 -0.08785 -0.02822 19 1PY -0.25945 0.03500 0.05213 -0.04768 0.01405 20 1PZ 0.01005 0.01606 -0.00890 -0.00634 0.01259 21 6 C 1S -0.23459 0.06649 -0.04237 -0.06475 0.05174 22 1PX 0.02500 0.03295 -0.05697 0.00519 0.02947 23 1PY -0.20011 -0.04432 0.10434 0.01446 -0.02253 24 1PZ 0.00032 0.03121 0.00600 -0.04057 0.04503 25 7 H 1S -0.15678 0.05584 -0.14809 0.26968 0.23466 26 8 H 1S -0.07487 0.14890 0.04748 -0.38871 0.22873 27 9 H 1S 0.03908 0.00951 0.11422 -0.34536 0.09004 28 10 H 1S -0.27462 0.07142 -0.15942 0.00040 0.02975 29 11 H 1S 0.22048 0.02953 -0.26775 0.02326 -0.07523 30 12 H 1S 0.31205 0.31175 -0.01316 -0.13463 0.03355 31 13 H 1S -0.27050 0.18078 0.10677 -0.09017 -0.04844 32 14 H 1S 0.07706 -0.11954 0.10508 0.08681 -0.09399 33 15 H 1S 0.08649 0.20003 -0.23967 0.22347 0.38616 34 16 C 1S 0.02560 0.02414 0.34171 0.08869 0.26409 35 1PX -0.05904 -0.05457 -0.03915 -0.02701 0.03612 36 1PY -0.04171 -0.03063 -0.16224 -0.03395 -0.15973 37 1PZ 0.02796 0.07598 -0.06560 0.00266 -0.07930 38 17 C 1S 0.01461 -0.06265 -0.01930 -0.00869 0.00853 39 1PX -0.00130 0.00158 0.06434 0.03282 0.06339 40 1PY 0.05511 0.11946 0.07891 0.06381 0.04336 41 1PZ -0.06560 -0.11628 0.02435 -0.02526 0.06829 42 18 C 1S 0.05899 -0.01725 -0.04663 -0.08100 -0.03565 43 1PX 0.09115 0.00898 0.02599 -0.04236 -0.00365 44 1PY 0.08351 0.06573 0.00151 0.02439 0.00881 45 1PZ 0.00653 0.00666 -0.02205 -0.01478 -0.02715 46 19 C 1S 0.04552 -0.31189 0.05521 0.04295 0.09994 47 1PX -0.10373 0.02646 -0.01222 0.04133 -0.01783 48 1PY 0.05725 -0.19068 0.01944 0.03852 0.06156 49 1PZ 0.07205 -0.06663 0.09757 0.03504 0.03767 50 20 C 1S 0.00082 0.16756 0.22000 0.17739 -0.06055 51 1PX 0.06714 -0.04591 0.00818 -0.02976 0.08259 52 1PY -0.07729 0.10806 -0.00923 0.01196 -0.04282 53 1PZ -0.07815 0.00219 -0.15967 -0.08683 -0.04289 54 21 C 1S -0.01352 -0.16450 -0.16619 -0.15451 0.20676 55 1PX 0.01498 0.10193 0.04132 0.06440 -0.15064 56 1PY 0.03345 -0.05574 0.05464 -0.01711 0.09418 57 1PZ 0.03585 -0.08110 0.06334 0.00977 0.08214 58 22 H 1S 0.06811 0.18903 0.03489 0.05368 -0.03450 59 23 H 1S 0.01686 0.04063 -0.29035 -0.05592 -0.27195 60 24 H 1S -0.08276 -0.09576 -0.29364 -0.08959 -0.19122 61 25 H 1S -0.14451 0.32131 -0.10796 -0.04680 -0.10975 62 26 H 1S 0.03171 0.24320 0.01053 -0.05391 -0.08327 63 27 H 1S 0.07600 -0.20443 -0.15108 -0.14451 0.10339 64 28 H 1S -0.10394 -0.07276 -0.25058 -0.15948 -0.02280 65 29 H 1S -0.01725 0.21301 0.07669 0.12609 -0.26093 66 30 H 1S 0.04682 0.10265 0.18419 0.13507 -0.13420 61 62 63 64 65 V V V V V Eigenvalues -- 0.24208 0.24288 0.24345 0.24365 0.25115 1 1 C 1S 0.04229 -0.06342 0.42052 -0.05323 0.21494 2 1PX -0.07183 0.01731 -0.06493 0.03152 -0.10500 3 1PY -0.04014 0.01760 -0.17395 0.01230 -0.03818 4 1PZ -0.01894 0.01580 -0.09659 0.00623 -0.12794 5 2 C 1S 0.27512 -0.02091 -0.06678 -0.08839 0.04241 6 1PX 0.16882 -0.02558 0.03008 -0.05678 0.06010 7 1PY -0.06462 -0.01036 0.09734 -0.00340 0.03842 8 1PZ -0.03968 0.00703 0.03098 0.03020 -0.00489 9 3 C 1S 0.09018 0.01858 -0.15170 0.03266 -0.06691 10 1PX -0.06260 0.01446 -0.03181 0.01804 -0.02569 11 1PY 0.12053 0.00330 -0.06981 -0.00875 -0.00759 12 1PZ 0.00765 -0.02636 0.03462 -0.06222 0.07962 13 4 C 1S -0.24058 0.08573 0.11392 0.19898 -0.21884 14 1PX -0.03285 0.01100 0.00007 0.02885 -0.01036 15 1PY -0.11636 -0.00609 0.04204 0.02649 -0.05963 16 1PZ -0.05502 0.03997 0.00933 0.08487 -0.08359 17 5 C 1S -0.03885 -0.00385 -0.05003 -0.02290 -0.09220 18 1PX 0.05140 -0.05930 0.02427 -0.08648 0.10341 19 1PY 0.06646 -0.01738 -0.05428 -0.02557 0.17174 20 1PZ 0.01086 -0.02292 0.00632 -0.02370 -0.00112 21 6 C 1S 0.01082 0.00542 -0.20641 0.01070 0.21485 22 1PX -0.02250 0.01577 -0.13623 0.00742 0.07509 23 1PY 0.05938 -0.00150 0.14439 0.01110 0.00279 24 1PZ -0.00564 -0.01677 -0.04952 -0.02263 0.19475 25 7 H 1S -0.04966 -0.02166 0.13834 -0.02818 0.05613 26 8 H 1S -0.28302 0.02369 0.04183 0.07988 -0.04499 27 9 H 1S -0.21498 0.01939 0.06964 0.08179 -0.03152 28 10 H 1S -0.06627 0.05349 -0.33766 0.04868 -0.25594 29 11 H 1S -0.03764 0.04995 -0.39276 0.03295 -0.13938 30 12 H 1S 0.18274 -0.08176 -0.07498 -0.18068 0.16994 31 13 H 1S 0.23039 -0.04216 -0.10846 -0.13959 0.18089 32 14 H 1S 0.03127 -0.00876 0.31766 -0.00201 -0.30043 33 15 H 1S -0.13016 -0.01610 0.12137 -0.03853 0.07835 34 16 C 1S 0.10696 0.17174 -0.15088 -0.15002 -0.15750 35 1PX 0.03521 -0.10413 -0.02270 0.03905 0.00455 36 1PY -0.13296 -0.13107 0.05476 -0.04057 0.08259 37 1PZ 0.00983 0.08521 0.06806 0.10510 0.03009 38 17 C 1S -0.05959 -0.13186 0.01957 -0.21347 -0.13434 39 1PX 0.00885 -0.00324 -0.02283 -0.10405 -0.12384 40 1PY 0.12620 0.21400 0.02149 0.26644 -0.06395 41 1PZ -0.06366 -0.19176 -0.06195 -0.29997 -0.08523 42 18 C 1S -0.01106 -0.10749 0.02191 -0.12064 0.09708 43 1PX 0.05914 0.03087 0.04201 0.04360 0.08927 44 1PY 0.03290 0.00875 0.06510 -0.04901 -0.23047 45 1PZ 0.00784 0.05654 0.01001 0.05937 0.07689 46 19 C 1S -0.11408 0.14637 -0.14514 0.06531 0.31391 47 1PX -0.04746 0.03224 -0.02648 0.05501 0.05954 48 1PY -0.11556 0.00237 -0.08984 -0.05761 0.11376 49 1PZ -0.01863 -0.08382 -0.05901 0.08890 0.03905 50 20 C 1S -0.15729 -0.35498 -0.10526 0.20077 -0.00199 51 1PX 0.08546 -0.07167 -0.00556 0.00611 -0.06780 52 1PY 0.02364 -0.04981 0.02349 0.09042 -0.02646 53 1PZ 0.04689 0.22157 0.09601 -0.15317 -0.03808 54 21 C 1S 0.32662 -0.17252 0.02479 0.22151 -0.04806 55 1PX -0.16734 0.15399 0.02512 -0.09073 0.05010 56 1PY 0.05738 0.03558 -0.02740 -0.07693 -0.04062 57 1PZ 0.01776 -0.14588 -0.05959 0.04865 0.01109 58 22 H 1S 0.15085 0.33540 0.03657 0.50115 0.13274 59 23 H 1S -0.10437 -0.07382 0.16934 0.14539 0.14210 60 24 H 1S -0.11862 -0.26056 0.08220 0.03854 0.11720 61 25 H 1S 0.11112 -0.03855 0.14700 -0.04437 -0.22778 62 26 H 1S 0.13683 -0.14358 0.12301 0.00628 -0.26145 63 27 H 1S 0.13246 0.23811 0.05715 -0.18633 -0.01464 64 28 H 1S 0.11154 0.39013 0.13673 -0.20989 -0.00145 65 29 H 1S -0.29757 0.25653 0.03320 -0.18419 0.05190 66 30 H 1S -0.26250 0.10780 -0.04514 -0.16837 0.04622 66 V Eigenvalues -- 0.25358 1 1 C 1S -0.17666 2 1PX 0.16777 3 1PY -0.07093 4 1PZ 0.12608 5 2 C 1S -0.00254 6 1PX -0.05851 7 1PY 0.01710 8 1PZ -0.04062 9 3 C 1S -0.03816 10 1PX 0.02531 11 1PY -0.01054 12 1PZ 0.06210 13 4 C 1S -0.17241 14 1PX -0.05576 15 1PY -0.01425 16 1PZ -0.09456 17 5 C 1S -0.15442 18 1PX 0.20940 19 1PY 0.06454 20 1PZ 0.08626 21 6 C 1S -0.18856 22 1PX -0.25590 23 1PY 0.22711 24 1PZ -0.28295 25 7 H 1S 0.00792 26 8 H 1S 0.04605 27 9 H 1S -0.02396 28 10 H 1S 0.28183 29 11 H 1S 0.02386 30 12 H 1S 0.17095 31 13 H 1S 0.10892 32 14 H 1S 0.49196 33 15 H 1S 0.06738 34 16 C 1S -0.04222 35 1PX 0.00702 36 1PY 0.02080 37 1PZ -0.02545 38 17 C 1S -0.08846 39 1PX -0.10255 40 1PY -0.04722 41 1PZ -0.02567 42 18 C 1S 0.15344 43 1PX 0.16768 44 1PY -0.12669 45 1PZ 0.05893 46 19 C 1S 0.17838 47 1PX -0.00429 48 1PY 0.06521 49 1PZ 0.03258 50 20 C 1S 0.00537 51 1PX -0.02727 52 1PY -0.02888 53 1PZ -0.04774 54 21 C 1S -0.02114 55 1PX 0.01905 56 1PY -0.00633 57 1PZ 0.02608 58 22 H 1S 0.06554 59 23 H 1S 0.00296 60 24 H 1S 0.04378 61 25 H 1S -0.14643 62 26 H 1S -0.12714 63 27 H 1S -0.00257 64 28 H 1S -0.03266 65 29 H 1S 0.00727 66 30 H 1S 0.03263 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08712 2 1PX -0.01996 1.05309 3 1PY -0.03329 -0.06210 1.07450 4 1PZ -0.04097 0.05651 -0.01308 1.02020 5 2 C 1S 0.19051 0.33316 0.26381 -0.08084 1.09514 6 1PX -0.34617 -0.44507 -0.38892 0.13161 0.02936 7 1PY -0.23214 -0.35463 -0.18877 0.09025 -0.01547 8 1PZ 0.09904 0.12769 0.10694 0.04149 -0.01777 9 3 C 1S -0.00390 0.00783 -0.01382 -0.00206 0.20870 10 1PX 0.01623 0.00934 0.00139 -0.00192 0.02889 11 1PY 0.00800 0.01708 0.02736 -0.00364 -0.43416 12 1PZ 0.00005 0.00552 0.00959 -0.01210 -0.07807 13 4 C 1S -0.00608 -0.02073 -0.01142 0.01344 -0.00283 14 1PX -0.01221 0.00521 -0.00640 -0.01758 -0.00630 15 1PY -0.00225 0.01635 0.00452 -0.01833 0.01382 16 1PZ 0.02366 0.01202 0.01841 0.01303 -0.00195 17 5 C 1S -0.00441 0.00898 -0.00626 -0.00647 -0.01641 18 1PX 0.00301 -0.00290 0.00130 0.00240 -0.02019 19 1PY 0.00680 -0.01186 0.01236 0.01931 -0.00166 20 1PZ -0.00865 0.04302 -0.02504 -0.04556 0.05032 21 6 C 1S 0.23606 -0.13462 0.08473 0.48099 -0.00232 22 1PX 0.03898 0.15854 0.04303 0.01971 -0.00601 23 1PY -0.11074 0.09457 0.06400 -0.22990 -0.00169 24 1PZ -0.40609 0.15914 -0.12670 -0.62428 -0.00631 25 7 H 1S 0.03741 0.04242 0.04002 -0.00816 -0.01445 26 8 H 1S 0.00017 -0.01371 -0.00075 0.00099 0.50709 27 9 H 1S -0.00854 0.00029 -0.00565 -0.00629 0.51209 28 10 H 1S 0.50987 -0.63346 0.21469 -0.50927 0.00163 29 11 H 1S 0.51796 0.22415 -0.80109 -0.11143 -0.01410 30 12 H 1S 0.00277 -0.00576 0.00188 0.00823 -0.00714 31 13 H 1S 0.00222 0.00706 0.00108 -0.00314 0.03217 32 14 H 1S -0.01311 0.00365 0.00279 -0.03504 -0.00147 33 15 H 1S -0.00273 -0.00309 -0.00051 0.00332 0.00113 34 16 C 1S -0.00206 0.00164 -0.00128 0.00925 0.00064 35 1PX 0.00048 -0.00243 -0.00079 0.01335 -0.00121 36 1PY 0.00299 -0.00451 0.00062 -0.00053 0.00090 37 1PZ 0.00659 -0.00860 0.00150 -0.00214 0.00230 38 17 C 1S -0.00634 0.01110 0.00179 -0.00114 0.00413 39 1PX -0.01598 0.03065 0.00111 -0.01881 0.03281 40 1PY 0.01000 -0.02117 0.00028 0.01529 -0.02211 41 1PZ 0.01495 -0.02289 0.00162 0.01315 -0.03066 42 18 C 1S -0.00369 0.00941 0.00134 0.00128 -0.00020 43 1PX -0.01127 0.01559 -0.00144 -0.01819 -0.00002 44 1PY 0.01593 -0.01423 0.00623 0.02522 0.00219 45 1PZ 0.05134 -0.03369 0.01664 0.08412 0.00848 46 19 C 1S -0.00142 0.00266 -0.00171 -0.00137 0.00235 47 1PX 0.00035 0.00091 -0.00069 0.00166 0.00283 48 1PY 0.00021 -0.00166 0.00135 -0.00009 -0.00415 49 1PZ -0.00266 0.00169 -0.00099 -0.00659 0.00071 50 20 C 1S 0.00083 0.00080 0.00041 0.00465 0.00081 51 1PX 0.00212 -0.00073 0.00093 0.00781 0.00025 52 1PY 0.00180 -0.00203 0.00077 0.00138 0.00017 53 1PZ 0.00396 -0.00356 0.00206 0.00229 0.00076 54 21 C 1S -0.00041 0.00208 0.00031 -0.00126 0.00207 55 1PX -0.00066 0.00241 0.00030 -0.00239 0.00250 56 1PY 0.00106 -0.00339 -0.00024 0.00359 -0.00338 57 1PZ -0.00107 0.00173 -0.00015 -0.00179 0.00131 58 22 H 1S -0.00476 0.00766 0.00001 -0.01371 0.00037 59 23 H 1S 0.00230 -0.00898 -0.00078 0.00516 -0.00700 60 24 H 1S -0.00044 0.00115 0.00051 -0.00411 0.00264 61 25 H 1S -0.00617 0.00483 -0.00200 -0.01199 -0.00149 62 26 H 1S 0.00278 -0.00257 0.00100 0.00524 -0.00016 63 27 H 1S -0.00064 0.00053 -0.00027 -0.00277 0.00082 64 28 H 1S -0.00058 -0.00039 0.00035 -0.00006 -0.00056 65 29 H 1S -0.00095 0.00111 -0.00031 0.00060 -0.00028 66 30 H 1S 0.00141 -0.00210 0.00026 0.00231 -0.00076 6 7 8 9 10 6 1PX 1.05500 7 1PY -0.03457 0.99166 8 1PZ 0.03647 -0.02050 1.11299 9 3 C 1S -0.08828 0.41065 0.13776 1.09387 10 1PX 0.07612 0.09138 0.00819 0.01126 1.11231 11 1PY 0.13399 -0.67730 -0.21948 0.03004 0.00705 12 1PZ 0.00870 -0.17614 0.04272 -0.02430 0.05399 13 4 C 1S 0.00104 -0.00125 -0.01808 0.19142 -0.16171 14 1PX -0.00278 -0.01237 -0.00999 0.16034 -0.03963 15 1PY -0.00226 0.01625 0.00308 -0.07566 0.04982 16 1PZ -0.00125 0.02248 0.01869 -0.39429 0.26769 17 5 C 1S 0.00945 -0.01082 -0.00568 -0.00245 0.00711 18 1PX 0.01817 -0.00063 -0.00952 0.00521 -0.00202 19 1PY -0.00449 -0.01465 -0.00420 0.00378 0.00843 20 1PZ -0.07785 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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 0.857443 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.863196 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.877222 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.867602 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.866881 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877565 Mulliken charges: 1 1 C -0.234910 2 C -0.254786 3 C -0.244081 4 C -0.246490 5 C -0.061481 6 C -0.191296 7 H 0.123180 8 H 0.129061 9 H 0.125106 10 H 0.143604 11 H 0.125584 12 H 0.142255 13 H 0.133305 14 H 0.126417 15 H 0.130567 16 C -0.277500 17 C -0.124537 18 C -0.005279 19 C -0.266086 20 C -0.243573 21 C -0.242015 22 H 0.147343 23 H 0.143675 24 H 0.131848 25 H 0.142557 26 H 0.136804 27 H 0.122778 28 H 0.132398 29 H 0.133119 30 H 0.122435 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034279 2 C -0.000620 3 C 0.009666 4 C 0.029069 5 C -0.061481 6 C -0.064879 16 C -0.001977 17 C 0.022806 18 C -0.005279 19 C 0.013275 20 C 0.011603 21 C 0.013538 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0177 Y= 0.2630 Z= -1.0767 Tot= 1.1085 N-N= 4.160387598507D+02 E-N=-7.482677888898D+02 KE=-4.355054897132D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.098076 -1.165794 2 O -1.061331 -1.128176 3 O -0.981145 -1.037647 4 O -0.961303 -1.028662 5 O -0.936137 -1.003700 6 O -0.883084 -0.944365 7 O -0.807096 -0.859721 8 O -0.773795 -0.826754 9 O -0.739244 -0.802214 10 O -0.728794 -0.790531 11 O -0.693063 -0.752962 12 O -0.631345 -0.678369 13 O -0.599052 -0.632451 14 O -0.557373 -0.602219 15 O -0.550746 -0.591029 16 O -0.547694 -0.604670 17 O -0.527729 -0.571389 18 O -0.523230 -0.570308 19 O -0.511921 -0.556719 20 O -0.499567 -0.515331 21 O -0.486838 -0.532179 22 O -0.473763 -0.503367 23 O -0.465921 -0.478796 24 O -0.457802 -0.496401 25 O -0.449829 -0.501714 26 O -0.434670 -0.488868 27 O -0.423599 -0.481133 28 O -0.416827 -0.485666 29 O -0.413895 -0.471636 30 O -0.405983 -0.447960 31 O -0.397042 -0.449540 32 O -0.330426 -0.408652 33 O -0.273341 -0.366355 34 V 0.004344 -0.330954 35 V 0.063315 -0.298595 36 V 0.150198 -0.225692 37 V 0.153177 -0.214942 38 V 0.154128 -0.221892 39 V 0.156761 -0.206965 40 V 0.160136 -0.228328 41 V 0.168103 -0.224415 42 V 0.174152 -0.228292 43 V 0.178030 -0.220253 44 V 0.185950 -0.242805 45 V 0.187885 -0.218404 46 V 0.199939 -0.242464 47 V 0.205160 -0.260832 48 V 0.212015 -0.265907 49 V 0.215039 -0.263086 50 V 0.215458 -0.255333 51 V 0.218973 -0.250430 52 V 0.221397 -0.246911 53 V 0.224698 -0.253506 54 V 0.225686 -0.249135 55 V 0.228657 -0.249915 56 V 0.230402 -0.240239 57 V 0.237939 -0.272057 58 V 0.238274 -0.275265 59 V 0.240213 -0.275181 60 V 0.241213 -0.264986 61 V 0.242082 -0.265085 62 V 0.242877 -0.263574 63 V 0.243448 -0.276841 64 V 0.243650 -0.258177 65 V 0.251148 -0.252189 66 V 0.253582 -0.240380 Total kinetic energy from orbitals=-4.355054897132D+01 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|RPM6|ZDO|C12H18|FD915|09-Mar-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integra l=grid=ultrafine pop=full||Title Card Required||0,1|C,1.6743290535,-1. 3405666951,-0.4159973353|C,2.8280075181,-0.3288589154,-0.7255787097|C, 2.4721214105,1.1576744147,-0.4843350178|C,1.757784814,1.4547648535,0.8 751029181|C,0.7225809967,0.3985192652,0.952187683|C,1.2340373617,-0.94 23751931,0.95511441|H,3.3928513313,1.7638074399,-0.5420565322|H,3.7028 300707,-0.5949482997,-0.1035290848|H,3.1379222791,-0.458878828,-1.7772 722763|H,0.8761186761,-1.2445703206,-1.1744024636|H,2.0440401566,-2.37 70465856,-0.467640453|H,2.4788608855,1.3903524113,1.7108638519|H,1.346 1890444,2.4772238229,0.8821294007|H,1.7911448514,-1.3345661602,1.79245 33828|H,1.811248904,1.5028258315,-1.3020312953|C,-2.1588357764,-1.5533 954124,-0.0405734593|C,-1.0838894054,-0.9689860717,0.822673063|C,-0.61 66168463,0.3301578212,0.5723102826|C,-1.4319217449,1.3693629205,-0.126 2293675|C,-2.3710284507,0.7219369103,-1.1582058817|C,-3.1256930765,-0. 4728637511,-0.5569329309|H,-0.8332029045,-1.5317349778,1.715385582|H,- 1.6789054087,-2.0712916446,-0.8990339868|H,-2.7268098044,-2.3338803996 ,0.5011916104|H,-2.0215613388,1.9318303804,0.6272282799|H,-0.779590110 3,2.1141898725,-0.6214785682|H,-3.0890271676,1.4716078944,-1.537212423 6|H,-1.7803033353,0.3866261119,-2.0324636035|H,-3.7653549894,-0.125760 4509,0.2775597094|H,-3.8073249947,-0.9078552444,-1.3102387842||Version =EM64W-G09RevD.01|State=1-A|HF=0.0879297|RMSD=7.081e-009|RMSF=6.715e-0 06|Dipole=0.0321722,0.0653841,-0.4300045|PG=C01 [X(C12H18)]||@ HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 15:00:06 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Additional Reactions\fresh_bis_cyclohexane\product_transitionstate_attempt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.6743290535,-1.3405666951,-0.4159973353 C,0,2.8280075181,-0.3288589154,-0.7255787097 C,0,2.4721214105,1.1576744147,-0.4843350178 C,0,1.757784814,1.4547648535,0.8751029181 C,0,0.7225809967,0.3985192652,0.952187683 C,0,1.2340373617,-0.9423751931,0.95511441 H,0,3.3928513313,1.7638074399,-0.5420565322 H,0,3.7028300707,-0.5949482997,-0.1035290848 H,0,3.1379222791,-0.458878828,-1.7772722763 H,0,0.8761186761,-1.2445703206,-1.1744024636 H,0,2.0440401566,-2.3770465856,-0.467640453 H,0,2.4788608855,1.3903524113,1.7108638519 H,0,1.3461890444,2.4772238229,0.8821294007 H,0,1.7911448514,-1.3345661602,1.7924533828 H,0,1.811248904,1.5028258315,-1.3020312953 C,0,-2.1588357764,-1.5533954124,-0.0405734593 C,0,-1.0838894054,-0.9689860717,0.822673063 C,0,-0.6166168463,0.3301578212,0.5723102826 C,0,-1.4319217449,1.3693629205,-0.1262293675 C,0,-2.3710284507,0.7219369103,-1.1582058817 C,0,-3.1256930765,-0.4728637511,-0.5569329309 H,0,-0.8332029045,-1.5317349778,1.715385582 H,0,-1.6789054087,-2.0712916446,-0.8990339868 H,0,-2.7268098044,-2.3338803996,0.5011916104 H,0,-2.0215613388,1.9318303804,0.6272282799 H,0,-0.7795901103,2.1141898725,-0.6214785682 H,0,-3.0890271676,1.4716078944,-1.5372124236 H,0,-1.7803033353,0.3866261119,-2.0324636035 H,0,-3.7653549894,-0.1257604509,0.2775597094 H,0,-3.8073249947,-0.9078552444,-1.3102387842 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5654 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4941 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1052 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.1017 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5475 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1059 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1041 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5642 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1038 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1066 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.481 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.1022 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4351 calculate D2E/DX2 analytically ! ! R15 R(5,18) 1.3937 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.0795 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4974 calculate D2E/DX2 analytically ! ! R18 R(16,21) 1.5392 calculate D2E/DX2 analytically ! ! R19 R(16,23) 1.1115 calculate D2E/DX2 analytically ! ! R20 R(16,24) 1.1069 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4031 calculate D2E/DX2 analytically ! ! R22 R(17,22) 1.0847 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4942 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.5382 calculate D2E/DX2 analytically ! ! R25 R(19,25) 1.1098 calculate D2E/DX2 analytically ! ! R26 R(19,26) 1.1071 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.5358 calculate D2E/DX2 analytically ! ! R28 R(20,27) 1.1051 calculate D2E/DX2 analytically ! ! R29 R(20,28) 1.1071 calculate D2E/DX2 analytically ! ! R30 R(21,29) 1.1073 calculate D2E/DX2 analytically ! ! R31 R(21,30) 1.1051 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.0868 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.9029 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 110.577 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 113.1871 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 113.1198 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 106.9731 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.8683 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 108.4363 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 108.6114 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 108.9878 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 109.037 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 106.583 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 115.0228 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 109.1177 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 108.7706 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 108.7888 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 108.0736 calculate D2E/DX2 analytically ! ! A18 A(7,3,15) 106.7525 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 103.2383 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 110.3674 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 110.6263 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 112.0218 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 113.5937 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 107.0224 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 114.669 calculate D2E/DX2 analytically ! ! A26 A(4,5,18) 133.8254 calculate D2E/DX2 analytically ! ! A27 A(6,5,18) 107.2878 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 110.6193 calculate D2E/DX2 analytically ! ! A29 A(1,6,14) 117.5753 calculate D2E/DX2 analytically ! ! A30 A(5,6,14) 121.6653 calculate D2E/DX2 analytically ! ! A31 A(17,16,21) 111.738 calculate D2E/DX2 analytically ! ! A32 A(17,16,23) 108.4891 calculate D2E/DX2 analytically ! ! A33 A(17,16,24) 111.1849 calculate D2E/DX2 analytically ! ! A34 A(21,16,23) 109.8297 calculate D2E/DX2 analytically ! ! A35 A(21,16,24) 109.6865 calculate D2E/DX2 analytically ! ! A36 A(23,16,24) 105.7253 calculate D2E/DX2 analytically ! ! A37 A(16,17,18) 119.8383 calculate D2E/DX2 analytically ! ! A38 A(16,17,22) 115.9703 calculate D2E/DX2 analytically ! ! A39 A(18,17,22) 123.3851 calculate D2E/DX2 analytically ! ! A40 A(5,18,17) 108.468 calculate D2E/DX2 analytically ! ! A41 A(5,18,19) 128.1422 calculate D2E/DX2 analytically ! ! A42 A(17,18,19) 123.0692 calculate D2E/DX2 analytically ! ! A43 A(18,19,20) 110.7349 calculate D2E/DX2 analytically ! ! A44 A(18,19,25) 108.9649 calculate D2E/DX2 analytically ! ! A45 A(18,19,26) 110.8269 calculate D2E/DX2 analytically ! ! A46 A(20,19,25) 110.1462 calculate D2E/DX2 analytically ! ! A47 A(20,19,26) 110.0475 calculate D2E/DX2 analytically ! ! A48 A(25,19,26) 106.009 calculate D2E/DX2 analytically ! ! A49 A(19,20,21) 111.3948 calculate D2E/DX2 analytically ! ! A50 A(19,20,27) 109.9525 calculate D2E/DX2 analytically ! ! A51 A(19,20,28) 109.3603 calculate D2E/DX2 analytically ! ! A52 A(21,20,27) 110.0464 calculate D2E/DX2 analytically ! ! A53 A(21,20,28) 109.617 calculate D2E/DX2 analytically ! ! A54 A(27,20,28) 106.3382 calculate D2E/DX2 analytically ! ! A55 A(16,21,20) 111.6436 calculate D2E/DX2 analytically ! ! A56 A(16,21,29) 109.2766 calculate D2E/DX2 analytically ! ! A57 A(16,21,30) 109.865 calculate D2E/DX2 analytically ! ! A58 A(20,21,29) 109.5762 calculate D2E/DX2 analytically ! ! A59 A(20,21,30) 110.0253 calculate D2E/DX2 analytically ! ! A60 A(29,21,30) 106.3078 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -50.5035 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 71.6735 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -172.8775 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 70.4322 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -167.3908 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -51.9418 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -171.6928 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) -49.5158 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 65.9332 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 62.4709 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) -83.5523 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,5) -56.2007 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,14) 157.776 calculate D2E/DX2 analytically ! ! D14 D(11,1,6,5) -178.0834 calculate D2E/DX2 analytically ! ! D15 D(11,1,6,14) 35.8933 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 46.723 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) 169.2701 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,15) -74.6259 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -75.1554 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,7) 47.3917 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,15) 163.4957 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) 168.8671 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,7) -68.5857 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,15) 47.5183 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -45.9643 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,12) 73.9181 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -167.827 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,5) -168.6878 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,12) -48.8054 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,13) 69.4495 calculate D2E/DX2 analytically ! ! D31 D(15,3,4,5) 75.7629 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,12) -164.3547 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,13) -46.0999 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 60.6162 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,18) -92.7785 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,6) -58.1235 calculate D2E/DX2 analytically ! ! D37 D(12,4,5,18) 148.4817 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) -179.5393 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,18) 27.0659 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) -75.6597 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,14) 68.7477 calculate D2E/DX2 analytically ! ! D42 D(18,5,6,1) 84.5619 calculate D2E/DX2 analytically ! ! D43 D(18,5,6,14) -131.0307 calculate D2E/DX2 analytically ! ! D44 D(4,5,18,17) 176.5685 calculate D2E/DX2 analytically ! ! D45 D(4,5,18,19) 2.9902 calculate D2E/DX2 analytically ! ! D46 D(6,5,18,17) 21.7965 calculate D2E/DX2 analytically ! ! D47 D(6,5,18,19) -151.7817 calculate D2E/DX2 analytically ! ! D48 D(21,16,17,18) -31.7808 calculate D2E/DX2 analytically ! ! D49 D(21,16,17,22) 138.2838 calculate D2E/DX2 analytically ! ! D50 D(23,16,17,18) 89.4439 calculate D2E/DX2 analytically ! ! D51 D(23,16,17,22) -100.4915 calculate D2E/DX2 analytically ! ! D52 D(24,16,17,18) -154.7017 calculate D2E/DX2 analytically ! ! D53 D(24,16,17,22) 15.3629 calculate D2E/DX2 analytically ! ! D54 D(17,16,21,20) 48.9258 calculate D2E/DX2 analytically ! ! D55 D(17,16,21,29) -72.451 calculate D2E/DX2 analytically ! ! D56 D(17,16,21,30) 171.2755 calculate D2E/DX2 analytically ! ! D57 D(23,16,21,20) -71.5186 calculate D2E/DX2 analytically ! ! D58 D(23,16,21,29) 167.1046 calculate D2E/DX2 analytically ! ! D59 D(23,16,21,30) 50.8311 calculate D2E/DX2 analytically ! ! D60 D(24,16,21,20) 172.6952 calculate D2E/DX2 analytically ! ! D61 D(24,16,21,29) 51.3184 calculate D2E/DX2 analytically ! ! D62 D(24,16,21,30) -64.9551 calculate D2E/DX2 analytically ! ! D63 D(16,17,18,5) -149.4369 calculate D2E/DX2 analytically ! ! D64 D(16,17,18,19) 24.5377 calculate D2E/DX2 analytically ! ! D65 D(22,17,18,5) 41.2691 calculate D2E/DX2 analytically ! ! D66 D(22,17,18,19) -144.7563 calculate D2E/DX2 analytically ! ! D67 D(5,18,19,20) 140.9837 calculate D2E/DX2 analytically ! ! D68 D(5,18,19,25) -97.7177 calculate D2E/DX2 analytically ! ! D69 D(5,18,19,26) 18.5603 calculate D2E/DX2 analytically ! ! D70 D(17,18,19,20) -31.7436 calculate D2E/DX2 analytically ! ! D71 D(17,18,19,25) 89.5551 calculate D2E/DX2 analytically ! ! D72 D(17,18,19,26) -154.1669 calculate D2E/DX2 analytically ! ! D73 D(18,19,20,21) 47.7807 calculate D2E/DX2 analytically ! ! D74 D(18,19,20,27) 170.0495 calculate D2E/DX2 analytically ! ! D75 D(18,19,20,28) -73.5419 calculate D2E/DX2 analytically ! ! D76 D(25,19,20,21) -72.8182 calculate D2E/DX2 analytically ! ! D77 D(25,19,20,27) 49.4507 calculate D2E/DX2 analytically ! ! D78 D(25,19,20,28) 165.8592 calculate D2E/DX2 analytically ! ! D79 D(26,19,20,21) 170.6573 calculate D2E/DX2 analytically ! ! D80 D(26,19,20,27) -67.0738 calculate D2E/DX2 analytically ! ! D81 D(26,19,20,28) 49.3347 calculate D2E/DX2 analytically ! ! D82 D(19,20,21,16) -58.8518 calculate D2E/DX2 analytically ! ! D83 D(19,20,21,29) 62.3511 calculate D2E/DX2 analytically ! ! D84 D(19,20,21,30) 178.8904 calculate D2E/DX2 analytically ! ! D85 D(27,20,21,16) 178.9336 calculate D2E/DX2 analytically ! ! D86 D(27,20,21,29) -59.8635 calculate D2E/DX2 analytically ! ! D87 D(27,20,21,30) 56.6758 calculate D2E/DX2 analytically ! ! D88 D(28,20,21,16) 62.3211 calculate D2E/DX2 analytically ! ! D89 D(28,20,21,29) -176.476 calculate D2E/DX2 analytically ! ! D90 D(28,20,21,30) -59.9366 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674329 -1.340567 -0.415997 2 6 0 2.828008 -0.328859 -0.725579 3 6 0 2.472121 1.157674 -0.484335 4 6 0 1.757785 1.454765 0.875103 5 6 0 0.722581 0.398519 0.952188 6 6 0 1.234037 -0.942375 0.955114 7 1 0 3.392851 1.763807 -0.542057 8 1 0 3.702830 -0.594948 -0.103529 9 1 0 3.137922 -0.458879 -1.777272 10 1 0 0.876119 -1.244570 -1.174402 11 1 0 2.044040 -2.377047 -0.467640 12 1 0 2.478861 1.390352 1.710864 13 1 0 1.346189 2.477224 0.882129 14 1 0 1.791145 -1.334566 1.792453 15 1 0 1.811249 1.502826 -1.302031 16 6 0 -2.158836 -1.553395 -0.040573 17 6 0 -1.083889 -0.968986 0.822673 18 6 0 -0.616617 0.330158 0.572310 19 6 0 -1.431922 1.369363 -0.126229 20 6 0 -2.371028 0.721937 -1.158206 21 6 0 -3.125693 -0.472864 -0.556933 22 1 0 -0.833203 -1.531735 1.715386 23 1 0 -1.678905 -2.071292 -0.899034 24 1 0 -2.726810 -2.333880 0.501192 25 1 0 -2.021561 1.931830 0.627228 26 1 0 -0.779590 2.114190 -0.621479 27 1 0 -3.089027 1.471608 -1.537212 28 1 0 -1.780303 0.386626 -2.032464 29 1 0 -3.765355 -0.125760 0.277560 30 1 0 -3.807325 -0.907855 -1.310239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565365 0.000000 3 C 2.623424 1.547461 0.000000 4 C 3.080225 2.624666 1.564165 0.000000 5 C 2.408770 2.788691 2.387636 1.480960 0.000000 6 C 1.494109 2.396220 2.831091 2.454994 1.435129 7 H 3.550542 2.175312 1.103844 2.185701 3.350690 8 H 2.183667 1.105922 2.175165 2.990359 3.314121 9 H 2.184616 1.104089 2.174448 3.549916 3.744190 10 H 1.105230 2.202235 2.965501 3.502031 2.691784 11 H 1.101655 2.208214 3.560588 4.070342 3.386138 12 H 3.553692 3.002306 2.207506 1.105711 2.154957 13 H 4.045780 3.557332 2.208203 1.102217 2.171361 14 H 2.211546 2.902932 3.443655 2.936497 2.202603 15 H 2.981390 2.172824 1.106575 2.178321 2.736091 16 C 3.857381 5.180476 5.384477 5.022689 3.619131 17 C 3.046333 4.255559 4.344671 3.735295 2.269401 18 C 3.002750 3.739553 3.367727 2.644656 1.393711 19 C 4.132370 4.624951 3.926144 3.344277 2.597576 20 C 4.601056 5.321777 4.909182 4.660309 3.758827 21 C 4.879855 5.957829 5.830905 5.441951 4.224449 22 H 3.296522 4.561763 4.795504 4.042088 2.593996 23 H 3.465756 4.835124 5.275341 5.233687 3.910770 24 H 4.604121 6.031672 6.339645 5.882621 4.423540 25 H 5.045444 5.518978 4.693408 3.817393 3.160215 26 H 4.242556 4.358220 3.392250 3.018753 2.770644 27 H 5.644024 6.237927 5.668640 5.413976 4.677284 28 H 4.186961 4.843180 4.590679 4.702439 3.895217 29 H 5.616666 6.672328 6.413564 5.775828 4.568540 30 H 5.570946 6.686157 6.661830 6.428697 5.229267 6 7 8 9 10 6 C 0.000000 7 H 3.771661 0.000000 8 H 2.708573 2.419116 0.000000 9 H 3.365187 2.555598 1.771737 0.000000 10 H 2.180429 3.972926 3.091776 2.469113 0.000000 11 H 2.176837 4.355629 2.461714 2.567310 1.773712 12 H 2.749975 2.459776 2.954918 4.002638 4.223312 13 H 3.422216 2.593472 3.995438 4.347807 4.278088 14 H 1.079499 4.197061 2.792190 3.914534 3.106060 15 H 3.377408 1.774018 3.068411 2.415409 2.904986 16 C 3.588360 6.486644 5.939841 5.680646 3.254518 17 C 2.321860 5.419581 4.889830 4.984337 2.811741 18 C 2.278333 4.401477 4.468803 4.498853 2.785504 19 C 3.690633 4.858697 5.497700 5.191520 3.641204 20 C 4.498061 5.889605 6.303831 5.667990 3.796232 21 C 4.638316 6.891614 6.844648 6.381403 4.122050 22 H 2.280096 5.815168 4.976104 5.396250 3.369736 23 H 3.632844 6.368527 5.636976 5.154901 2.699527 24 H 4.222635 7.438391 6.688037 6.565220 4.120110 25 H 4.355168 5.541780 6.299784 6.173928 4.661753 26 H 3.985340 4.187881 5.263059 4.827364 3.785283 27 H 5.543275 6.564333 7.242612 6.523749 4.819921 28 H 4.447259 5.556930 5.894831 4.996893 3.233210 29 H 5.110760 7.448634 7.492607 7.210308 4.990311 30 H 5.527056 7.718188 7.612916 6.975397 4.697496 11 12 13 14 15 11 H 0.000000 12 H 4.373585 0.000000 13 H 5.086533 1.775116 0.000000 14 H 2.501749 2.811546 3.944163 0.000000 15 H 3.975401 3.088024 2.436450 4.198456 0.000000 16 C 4.304062 5.765537 5.420560 4.360071 5.166559 17 C 3.664899 4.364465 4.217248 3.056132 4.359593 18 C 3.935676 3.464433 2.925489 3.171336 3.283723 19 C 5.121958 4.320830 3.156270 4.623931 3.452315 20 C 5.438144 5.674484 4.589303 5.500844 4.256985 21 C 5.509993 6.326571 5.547220 5.517014 5.369536 22 H 3.709270 4.416829 4.638514 2.632872 5.030556 23 H 3.760307 6.006793 5.745671 4.452877 5.011776 24 H 4.868419 6.514002 6.315153 4.803946 6.210145 25 H 6.024473 4.660608 3.421136 5.154011 4.312368 26 H 5.307331 4.072010 2.628986 4.932511 2.747611 27 H 6.504191 6.446548 5.151274 6.540441 4.906016 28 H 4.971133 5.758511 4.758194 5.508878 3.831277 29 H 6.274766 6.583555 5.767921 5.884794 6.020458 30 H 6.091549 7.343361 6.544001 6.414955 6.113904 16 17 18 19 20 16 C 0.000000 17 C 1.497411 0.000000 18 C 2.510346 1.403139 0.000000 19 C 3.013015 2.547434 1.494198 0.000000 20 C 2.543868 2.905138 2.495223 1.538199 0.000000 21 C 1.539152 2.513645 2.866269 2.539324 1.535772 22 H 2.200264 1.084650 2.195490 3.488034 3.962508 23 H 1.111532 2.129177 3.010028 3.535015 2.889348 24 H 1.106915 2.159971 3.399275 3.972959 3.495454 25 H 3.551282 3.054859 2.131253 1.109839 2.184890 26 H 3.961181 3.418208 2.152780 1.107057 2.181541 27 H 3.500833 3.942859 3.444678 2.178836 1.105068 28 H 2.806171 3.236430 2.853454 2.172756 1.107121 29 H 2.172615 2.863291 3.195198 2.800598 2.173513 30 H 2.178598 3.459791 3.906058 3.497162 2.177679 21 22 23 24 25 21 C 0.000000 22 H 3.397080 0.000000 23 H 2.182934 2.800272 0.000000 24 H 2.177641 2.388190 1.768527 0.000000 25 H 2.898948 3.820022 4.297892 4.325454 0.000000 26 H 3.493023 4.330886 4.289995 4.983712 1.770598 27 H 2.177903 4.968723 3.866245 4.332209 2.456846 28 H 2.173934 4.315493 2.708561 3.836201 3.085421 29 H 1.107261 3.555506 3.085893 2.450384 2.719699 30 H 1.105129 4.288243 2.460253 2.546044 3.873828 26 27 28 29 30 26 H 0.000000 27 H 2.566122 0.000000 28 H 2.444746 1.770654 0.000000 29 H 3.839328 2.510459 3.088556 0.000000 30 H 4.332935 2.495859 2.511196 1.770463 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 1.499781 -1.436835 -0.668262 2 6 0 2.725079 -0.514159 -0.980802 3 6 0 2.542078 0.968994 -0.579050 4 6 0 1.963994 1.199234 0.856018 5 6 0 0.834541 0.243746 0.923993 6 6 0 1.204769 -1.133625 0.764705 7 1 0 3.513290 1.487551 -0.658527 8 1 0 3.611464 -0.921379 -0.459690 9 1 0 2.941749 -0.570308 -2.061964 10 1 0 0.661931 -1.192172 -1.346259 11 1 0 1.756562 -2.493838 -0.842767 12 1 0 2.734258 0.985684 1.620012 13 1 0 1.660942 2.250662 0.988459 14 1 0 1.778915 -1.656472 1.514576 15 1 0 1.861625 1.453197 -1.305024 16 6 0 -2.296910 -1.319637 0.003148 17 6 0 -1.107116 -0.926706 0.823046 18 6 0 -0.528935 0.340260 0.651870 19 6 0 -1.282715 1.515191 0.118972 20 6 0 -2.356636 1.063297 -0.885291 21 6 0 -3.183382 -0.107044 -0.332672 22 1 0 -0.850337 -1.594768 1.638046 23 1 0 -1.937085 -1.794996 -0.934970 24 1 0 -2.900399 -2.091482 0.518237 25 1 0 -1.754539 2.055338 0.965946 26 1 0 -0.595769 2.239169 -0.360129 27 1 0 -3.020015 1.911095 -1.134972 28 1 0 -1.869361 0.759827 -1.831962 29 1 0 -3.720923 0.216624 0.579641 30 1 0 -3.959602 -0.400023 -1.062710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7440844 0.6596914 0.5866958 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.834175980114 -2.715224496976 -1.262831756072 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 5.149653331895 -0.971619202471 -1.853446362904 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 4.803830888247 1.831132404725 -1.094245215848 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 3.711411579511 2.266223960039 1.617640100102 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 1.577053233403 0.460613382919 1.746094616791 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 2.276684045851 -2.142241285936 1.445082145760 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 6.639156616195 2.811064678949 -1.244434790616 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 6.824677628998 -1.741154879117 -0.868688228877 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 5.559100671075 -1.077725454603 -3.896547966782 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 1.250868993654 -2.252878346776 -2.544061710900 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 3.319420792245 -4.712670967082 -1.592598433460 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 5.166999620855 1.862673646440 3.061378378246 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 3.138725467299 4.253135434915 1.867917257610 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 3.361661389003 -3.130279214082 2.862133724920 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 3.517960640854 2.746145276826 -2.466138369471 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 -4.340531058834 -2.493752893849 0.005948074014 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 -2.092146229244 -1.751221280764 1.555332371177 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 -0.999541711727 0.642999094246 1.231856360570 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 -2.423979870484 2.863295754447 0.224823915564 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 -4.453395801577 2.009339908633 -1.672957608688 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 -6.015720552824 -0.202284774204 -0.628659454986 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 -1.606903986209 -3.013673837693 3.095458601367 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 -3.660560661539 -3.392051351083 -1.766836618119 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 -5.480959980076 -3.952327889974 0.979326875863 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 -3.315598837082 3.884025115003 1.825374148374 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 -1.125841131123 4.231416342475 -0.680544264625 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 -5.707000678088 3.611446861501 -2.144786161622 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 -3.532580652829 1.435865060861 -3.461906350118 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 -7.031525067113 0.409359606060 1.095362242199 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 -7.482563832102 -0.755933507475 -2.008231446862 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 416.0387598507 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\fresh_bis_cyclohexane\product_transitionstate_attempt2.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) = 0.879297128653E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 1.0020 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=2.27D-01 Max=4.50D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=4.31D-02 Max=4.03D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=1.32D-02 Max=2.83D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=2.48D-03 Max=3.70D-02 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=3.38D-04 Max=3.96D-03 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=7.17D-05 Max=8.60D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 93 RMS=1.67D-05 Max=1.84D-04 NDo= 93 LinEq1: Iter= 7 NonCon= 90 RMS=2.59D-06 Max=2.23D-05 NDo= 93 LinEq1: Iter= 8 NonCon= 36 RMS=4.64D-07 Max=5.36D-06 NDo= 93 LinEq1: Iter= 9 NonCon= 3 RMS=6.79D-08 Max=9.65D-07 NDo= 93 LinEq1: Iter= 10 NonCon= 3 RMS=1.26D-08 Max=1.68D-07 NDo= 93 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.14D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.40 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 -- -1.09808 -1.06133 -0.98115 -0.96130 -0.93614 Alpha occ. eigenvalues -- -0.88308 -0.80710 -0.77379 -0.73924 -0.72879 Alpha occ. eigenvalues -- -0.69306 -0.63135 -0.59905 -0.55737 -0.55075 Alpha occ. eigenvalues -- -0.54769 -0.52773 -0.52323 -0.51192 -0.49957 Alpha occ. eigenvalues -- -0.48684 -0.47376 -0.46592 -0.45780 -0.44983 Alpha occ. eigenvalues -- -0.43467 -0.42360 -0.41683 -0.41389 -0.40598 Alpha occ. eigenvalues -- -0.39704 -0.33043 -0.27334 Alpha virt. eigenvalues -- 0.00434 0.06331 0.15020 0.15318 0.15413 Alpha virt. eigenvalues -- 0.15676 0.16014 0.16810 0.17415 0.17803 Alpha virt. eigenvalues -- 0.18595 0.18789 0.19994 0.20516 0.21202 Alpha virt. eigenvalues -- 0.21504 0.21546 0.21897 0.22140 0.22470 Alpha virt. eigenvalues -- 0.22569 0.22866 0.23040 0.23794 0.23827 Alpha virt. eigenvalues -- 0.24021 0.24121 0.24208 0.24288 0.24345 Alpha virt. eigenvalues -- 0.24365 0.25115 0.25358 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09808 -1.06133 -0.98115 -0.96130 -0.93614 1 1 C 1S 0.25986 -0.20301 -0.07910 -0.31484 -0.34348 2 1PX 0.00493 -0.03778 -0.08675 -0.01942 -0.02896 3 1PY 0.06714 -0.04939 -0.02315 0.00191 0.00657 4 1PZ 0.05610 -0.02806 0.06141 -0.01531 -0.00253 5 2 C 1S 0.23034 -0.23980 -0.30236 -0.17485 -0.17414 6 1PX -0.05531 0.03803 -0.00637 0.04432 0.05209 7 1PY 0.01500 -0.02127 -0.05584 0.09359 0.12396 8 1PZ 0.04273 -0.03500 -0.00300 0.00570 0.01513 9 3 C 1S 0.22933 -0.23932 -0.31991 0.13131 0.20521 10 1PX -0.03610 0.01792 -0.02235 -0.03264 -0.02311 11 1PY -0.04818 0.04617 0.03959 0.07710 0.08540 12 1PZ 0.03664 -0.02927 0.01120 0.07699 0.09310 13 4 C 1S 0.24551 -0.21491 -0.12596 0.30275 0.35599 14 1PX -0.04055 -0.00362 -0.08546 -0.03329 0.01133 15 1PY -0.06872 0.04819 -0.02442 0.01246 0.00834 16 1PZ -0.04547 0.04381 0.06973 -0.01453 -0.02284 17 5 C 1S 0.38158 -0.14133 0.27227 0.16075 0.11165 18 1PX -0.02109 -0.11483 -0.17388 0.00777 0.08887 19 1PY -0.05181 0.01244 -0.09771 0.14947 0.09225 20 1PZ -0.06349 0.02283 -0.00021 -0.00055 0.02569 21 6 C 1S 0.30768 -0.16902 0.16756 -0.16202 -0.12883 22 1PX -0.02032 -0.04575 -0.10213 -0.01809 -0.03295 23 1PY 0.10193 -0.04126 0.07607 0.07125 0.07090 24 1PZ -0.05803 0.04868 0.04486 0.08408 0.10382 25 7 H 1S 0.08066 -0.09233 -0.14829 0.06109 0.10084 26 8 H 1S 0.09393 -0.10116 -0.13153 -0.07772 -0.07697 27 9 H 1S 0.08276 -0.09100 -0.13726 -0.08107 -0.08534 28 10 H 1S 0.11585 -0.07129 -0.02159 -0.13100 -0.13950 29 11 H 1S 0.08721 -0.07350 -0.04043 -0.14606 -0.16346 30 12 H 1S 0.09341 -0.08991 -0.05977 0.11786 0.15524 31 13 H 1S 0.08849 -0.07199 -0.05229 0.15102 0.16058 32 14 H 1S 0.10134 -0.06607 0.04877 -0.06924 -0.05072 33 15 H 1S 0.09851 -0.09532 -0.13322 0.06389 0.08521 34 16 C 1S 0.17355 0.30386 -0.08427 -0.33290 0.32970 35 1PX 0.03130 -0.00184 0.09305 -0.00946 -0.00571 36 1PY 0.04973 0.08362 -0.03499 0.00514 -0.00902 37 1PZ 0.01112 0.00092 0.05188 -0.01910 0.01995 38 17 C 1S 0.26598 0.20928 0.25987 -0.19760 0.16339 39 1PX 0.04143 -0.07866 0.12731 0.07157 -0.08726 40 1PY 0.07679 0.04257 0.08347 0.08454 -0.06219 41 1PZ -0.03206 -0.05412 0.03273 0.03463 -0.02511 42 18 C 1S 0.35568 0.16333 0.34686 0.15903 -0.05907 43 1PX 0.04881 -0.13352 0.09792 0.02822 0.04295 44 1PY -0.05663 0.00434 -0.12303 0.16823 -0.09160 45 1PZ -0.00826 -0.03365 0.06006 -0.02613 0.04551 46 19 C 1S 0.20442 0.26927 -0.04650 0.35327 -0.29732 47 1PX 0.01524 -0.05573 0.09601 0.02227 0.02943 48 1PY -0.06662 -0.06506 -0.04119 0.00424 -0.00833 49 1PZ 0.00240 -0.02677 0.07102 -0.00839 0.03421 50 20 C 1S 0.16759 0.33555 -0.26559 0.17204 -0.21410 51 1PX 0.02254 0.00739 0.04456 0.07667 -0.06625 52 1PY -0.02661 -0.05130 0.02894 0.08082 -0.07940 53 1PZ 0.03971 0.06265 -0.00963 0.03214 -0.02449 54 21 C 1S 0.15963 0.34669 -0.27764 -0.13912 0.12490 55 1PX 0.05072 0.07966 -0.01276 -0.00697 0.00096 56 1PY 0.00321 0.01018 -0.03272 0.11519 -0.13029 57 1PZ 0.00534 0.00112 0.02853 -0.02827 0.03635 58 22 H 1S 0.10207 0.05715 0.12557 -0.09864 0.07429 59 23 H 1S 0.07299 0.12040 -0.03760 -0.14545 0.13776 60 24 H 1S 0.05955 0.11256 -0.03841 -0.15489 0.15950 61 25 H 1S 0.07784 0.10985 -0.02437 0.15150 -0.12821 62 26 H 1S 0.08312 0.08859 -0.02183 0.17473 -0.13017 63 27 H 1S 0.05840 0.12755 -0.12251 0.08334 -0.10558 64 28 H 1S 0.07201 0.13723 -0.11011 0.06823 -0.08866 65 29 H 1S 0.06593 0.14371 -0.11541 -0.05462 0.05100 66 30 H 1S 0.05592 0.13213 -0.12767 -0.06718 0.06224 6 7 8 9 10 O O O O O Eigenvalues -- -0.88308 -0.80710 -0.77379 -0.73924 -0.72879 1 1 C 1S 0.10362 0.25681 -0.02983 -0.24808 -0.20710 2 1PX -0.07110 -0.02763 -0.06631 0.00584 0.18658 3 1PY -0.02502 -0.07752 -0.02364 0.08996 0.09592 4 1PZ 0.11789 -0.00429 0.10642 0.20627 -0.05563 5 2 C 1S -0.28706 -0.15219 -0.15367 0.00814 0.35327 6 1PX -0.06688 -0.09015 -0.01004 0.06847 0.14850 7 1PY -0.09097 -0.12968 0.07813 0.14690 -0.11879 8 1PZ 0.05621 0.03360 0.05200 0.05411 -0.05230 9 3 C 1S -0.26320 -0.17023 0.15508 0.13063 -0.32356 10 1PX -0.06810 -0.06692 0.02421 0.04834 0.01616 11 1PY 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1S 0.18274 -0.08176 -0.07498 -0.18068 0.16994 31 13 H 1S 0.23039 -0.04216 -0.10846 -0.13959 0.18089 32 14 H 1S 0.03127 -0.00876 0.31766 -0.00201 -0.30043 33 15 H 1S -0.13016 -0.01610 0.12137 -0.03853 0.07835 34 16 C 1S 0.10696 0.17174 -0.15088 -0.15002 -0.15750 35 1PX 0.03521 -0.10413 -0.02270 0.03905 0.00455 36 1PY -0.13296 -0.13107 0.05476 -0.04057 0.08259 37 1PZ 0.00983 0.08521 0.06806 0.10510 0.03009 38 17 C 1S -0.05959 -0.13186 0.01957 -0.21347 -0.13434 39 1PX 0.00885 -0.00324 -0.02283 -0.10405 -0.12384 40 1PY 0.12620 0.21400 0.02149 0.26644 -0.06395 41 1PZ -0.06366 -0.19176 -0.06195 -0.29997 -0.08523 42 18 C 1S -0.01106 -0.10749 0.02191 -0.12064 0.09708 43 1PX 0.05914 0.03087 0.04201 0.04360 0.08927 44 1PY 0.03290 0.00874 0.06510 -0.04901 -0.23047 45 1PZ 0.00784 0.05654 0.01001 0.05937 0.07689 46 19 C 1S -0.11408 0.14637 -0.14514 0.06531 0.31391 47 1PX -0.04746 0.03224 -0.02648 0.05501 0.05954 48 1PY -0.11556 0.00237 -0.08984 -0.05761 0.11376 49 1PZ -0.01863 -0.08382 -0.05901 0.08890 0.03905 50 20 C 1S -0.15729 -0.35498 -0.10526 0.20077 -0.00199 51 1PX 0.08546 -0.07167 -0.00556 0.00611 -0.06780 52 1PY 0.02364 -0.04981 0.02349 0.09042 -0.02646 53 1PZ 0.04689 0.22157 0.09601 -0.15317 -0.03808 54 21 C 1S 0.32662 -0.17252 0.02479 0.22151 -0.04806 55 1PX -0.16734 0.15399 0.02512 -0.09073 0.05010 56 1PY 0.05738 0.03558 -0.02740 -0.07693 -0.04062 57 1PZ 0.01776 -0.14588 -0.05959 0.04865 0.01109 58 22 H 1S 0.15085 0.33540 0.03658 0.50115 0.13274 59 23 H 1S -0.10437 -0.07382 0.16934 0.14539 0.14210 60 24 H 1S -0.11862 -0.26056 0.08220 0.03854 0.11720 61 25 H 1S 0.11112 -0.03855 0.14700 -0.04437 -0.22778 62 26 H 1S 0.13683 -0.14358 0.12301 0.00628 -0.26145 63 27 H 1S 0.13246 0.23811 0.05715 -0.18633 -0.01464 64 28 H 1S 0.11154 0.39013 0.13673 -0.20990 -0.00145 65 29 H 1S -0.29757 0.25653 0.03320 -0.18419 0.05190 66 30 H 1S -0.26250 0.10780 -0.04514 -0.16837 0.04622 66 V Eigenvalues -- 0.25358 1 1 C 1S -0.17666 2 1PX 0.16777 3 1PY -0.07093 4 1PZ 0.12608 5 2 C 1S -0.00254 6 1PX -0.05851 7 1PY 0.01710 8 1PZ -0.04062 9 3 C 1S -0.03816 10 1PX 0.02531 11 1PY -0.01054 12 1PZ 0.06210 13 4 C 1S -0.17241 14 1PX -0.05576 15 1PY -0.01425 16 1PZ -0.09456 17 5 C 1S -0.15442 18 1PX 0.20940 19 1PY 0.06454 20 1PZ 0.08626 21 6 C 1S -0.18856 22 1PX -0.25590 23 1PY 0.22711 24 1PZ -0.28295 25 7 H 1S 0.00792 26 8 H 1S 0.04605 27 9 H 1S -0.02396 28 10 H 1S 0.28183 29 11 H 1S 0.02386 30 12 H 1S 0.17095 31 13 H 1S 0.10892 32 14 H 1S 0.49196 33 15 H 1S 0.06738 34 16 C 1S -0.04222 35 1PX 0.00702 36 1PY 0.02080 37 1PZ -0.02545 38 17 C 1S -0.08846 39 1PX -0.10255 40 1PY -0.04722 41 1PZ -0.02567 42 18 C 1S 0.15344 43 1PX 0.16768 44 1PY -0.12669 45 1PZ 0.05893 46 19 C 1S 0.17838 47 1PX -0.00429 48 1PY 0.06521 49 1PZ 0.03258 50 20 C 1S 0.00537 51 1PX -0.02727 52 1PY -0.02888 53 1PZ -0.04774 54 21 C 1S -0.02114 55 1PX 0.01905 56 1PY -0.00633 57 1PZ 0.02608 58 22 H 1S 0.06554 59 23 H 1S 0.00296 60 24 H 1S 0.04378 61 25 H 1S -0.14643 62 26 H 1S -0.12714 63 27 H 1S -0.00257 64 28 H 1S -0.03266 65 29 H 1S 0.00727 66 30 H 1S 0.03263 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08712 2 1PX -0.01996 1.05309 3 1PY -0.03329 -0.06210 1.07450 4 1PZ -0.04097 0.05651 -0.01308 1.02020 5 2 C 1S 0.19051 0.33316 0.26381 -0.08084 1.09514 6 1PX -0.34617 -0.44507 -0.38892 0.13161 0.02936 7 1PY -0.23214 -0.35463 -0.18877 0.09025 -0.01547 8 1PZ 0.09904 0.12769 0.10694 0.04149 -0.01777 9 3 C 1S -0.00390 0.00783 -0.01382 -0.00206 0.20870 10 1PX 0.01623 0.00934 0.00139 -0.00192 0.02889 11 1PY 0.00800 0.01708 0.02736 -0.00364 -0.43416 12 1PZ 0.00005 0.00552 0.00959 -0.01210 -0.07807 13 4 C 1S -0.00608 -0.02073 -0.01142 0.01344 -0.00283 14 1PX -0.01221 0.00521 -0.00640 -0.01758 -0.00630 15 1PY -0.00225 0.01635 0.00452 -0.01833 0.01382 16 1PZ 0.02366 0.01202 0.01841 0.01303 -0.00195 17 5 C 1S -0.00441 0.00898 -0.00626 -0.00647 -0.01641 18 1PX 0.00301 -0.00290 0.00130 0.00240 -0.02019 19 1PY 0.00680 -0.01186 0.01236 0.01931 -0.00166 20 1PZ -0.00865 0.04302 -0.02504 -0.04556 0.05032 21 6 C 1S 0.23606 -0.13462 0.08473 0.48099 -0.00232 22 1PX 0.03898 0.15854 0.04303 0.01971 -0.00601 23 1PY -0.11074 0.09457 0.06400 -0.22990 -0.00169 24 1PZ -0.40609 0.15914 -0.12670 -0.62428 -0.00631 25 7 H 1S 0.03741 0.04242 0.04002 -0.00816 -0.01445 26 8 H 1S 0.00017 -0.01371 -0.00075 0.00099 0.50709 27 9 H 1S -0.00854 0.00029 -0.00565 -0.00629 0.51209 28 10 H 1S 0.50987 -0.63346 0.21469 -0.50927 0.00163 29 11 H 1S 0.51796 0.22415 -0.80109 -0.11143 -0.01410 30 12 H 1S 0.00277 -0.00576 0.00188 0.00823 -0.00714 31 13 H 1S 0.00222 0.00706 0.00108 -0.00314 0.03217 32 14 H 1S -0.01311 0.00365 0.00279 -0.03504 -0.00147 33 15 H 1S -0.00273 -0.00309 -0.00051 0.00332 0.00113 34 16 C 1S -0.00206 0.00164 -0.00128 0.00925 0.00064 35 1PX 0.00048 -0.00243 -0.00079 0.01335 -0.00121 36 1PY 0.00299 -0.00451 0.00062 -0.00053 0.00090 37 1PZ 0.00659 -0.00860 0.00150 -0.00214 0.00230 38 17 C 1S -0.00634 0.01110 0.00179 -0.00114 0.00413 39 1PX -0.01598 0.03065 0.00111 -0.01881 0.03281 40 1PY 0.01000 -0.02117 0.00028 0.01529 -0.02211 41 1PZ 0.01495 -0.02289 0.00162 0.01315 -0.03066 42 18 C 1S -0.00369 0.00941 0.00134 0.00128 -0.00020 43 1PX -0.01127 0.01559 -0.00144 -0.01819 -0.00002 44 1PY 0.01593 -0.01423 0.00623 0.02522 0.00219 45 1PZ 0.05134 -0.03369 0.01664 0.08412 0.00848 46 19 C 1S -0.00142 0.00266 -0.00171 -0.00137 0.00235 47 1PX 0.00035 0.00091 -0.00069 0.00166 0.00283 48 1PY 0.00021 -0.00166 0.00135 -0.00009 -0.00415 49 1PZ -0.00266 0.00169 -0.00099 -0.00659 0.00071 50 20 C 1S 0.00083 0.00080 0.00041 0.00465 0.00081 51 1PX 0.00212 -0.00073 0.00093 0.00781 0.00025 52 1PY 0.00180 -0.00203 0.00077 0.00138 0.00017 53 1PZ 0.00396 -0.00356 0.00206 0.00229 0.00076 54 21 C 1S -0.00041 0.00208 0.00031 -0.00126 0.00207 55 1PX -0.00066 0.00241 0.00030 -0.00239 0.00250 56 1PY 0.00106 -0.00339 -0.00024 0.00359 -0.00338 57 1PZ -0.00107 0.00173 -0.00015 -0.00179 0.00131 58 22 H 1S -0.00476 0.00766 0.00001 -0.01371 0.00037 59 23 H 1S 0.00230 -0.00898 -0.00078 0.00516 -0.00700 60 24 H 1S -0.00044 0.00115 0.00051 -0.00411 0.00264 61 25 H 1S -0.00617 0.00483 -0.00200 -0.01199 -0.00149 62 26 H 1S 0.00278 -0.00257 0.00100 0.00524 -0.00016 63 27 H 1S -0.00064 0.00053 -0.00027 -0.00277 0.00082 64 28 H 1S -0.00058 -0.00039 0.00035 -0.00006 -0.00056 65 29 H 1S -0.00095 0.00111 -0.00031 0.00060 -0.00028 66 30 H 1S 0.00141 -0.00210 0.00026 0.00231 -0.00076 6 7 8 9 10 6 1PX 1.05500 7 1PY -0.03457 0.99166 8 1PZ 0.03647 -0.02050 1.11299 9 3 C 1S -0.08828 0.41065 0.13776 1.09387 10 1PX 0.07612 0.09138 0.00819 0.01126 1.11231 11 1PY 0.13399 -0.67730 -0.21948 0.03004 0.00705 12 1PZ 0.00870 -0.17614 0.04272 -0.02430 0.05399 13 4 C 1S 0.00104 -0.00125 -0.01808 0.19142 -0.16171 14 1PX -0.00278 -0.01237 -0.00999 0.16034 -0.03963 15 1PY -0.00226 0.01625 0.00308 -0.07566 0.04982 16 1PZ -0.00125 0.02248 0.01869 -0.39429 0.26769 17 5 C 1S 0.00945 -0.01082 -0.00568 -0.00245 0.00711 18 1PX 0.01817 -0.00063 -0.00952 0.00521 -0.00202 19 1PY -0.00449 -0.01465 -0.00420 0.00378 0.00843 20 1PZ -0.07785 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0.00500 0.00887 40 1PY 0.03394 0.02449 -0.01710 -0.00196 -0.00581 41 1PZ 0.04777 0.03620 -0.02154 -0.00815 -0.00541 42 18 C 1S -0.00061 0.00173 0.00156 0.00179 -0.00064 43 1PX -0.00200 -0.00001 0.00269 -0.00456 0.00553 44 1PY -0.00023 0.00330 -0.00145 0.00987 -0.00953 45 1PZ -0.00236 0.00991 -0.00235 0.04080 -0.03689 46 19 C 1S -0.00391 -0.00305 0.00162 -0.00284 0.00492 47 1PX -0.00430 -0.00280 0.00184 -0.00266 0.00392 48 1PY 0.00619 0.00498 -0.00293 -0.00455 0.00390 49 1PZ -0.00167 -0.00258 0.00090 0.00068 -0.00109 50 20 C 1S -0.00083 0.00013 0.00023 0.00160 -0.00128 51 1PX 0.00042 0.00155 -0.00043 0.00261 -0.00262 52 1PY 0.00008 0.00044 -0.00018 0.00106 -0.00121 53 1PZ -0.00042 0.00051 0.00022 0.00264 -0.00273 54 21 C 1S -0.00331 -0.00237 0.00163 0.00017 0.00077 55 1PX -0.00407 -0.00314 0.00195 -0.00008 0.00115 56 1PY 0.00557 0.00434 -0.00283 -0.00051 -0.00089 57 1PZ -0.00218 -0.00185 0.00113 -0.00017 0.00066 58 22 H 1S -0.00242 -0.00313 0.00270 -0.00594 0.00640 59 23 H 1S 0.01164 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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 0.85744 62 26 H 1S 0.00000 0.86320 63 27 H 1S 0.00000 0.00000 0.87722 64 28 H 1S 0.00000 0.00000 0.00000 0.86760 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.86688 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.87757 Gross orbital populations: 1 1 1 C 1S 1.08712 2 1PX 1.05309 3 1PY 1.07450 4 1PZ 1.02020 5 2 C 1S 1.09514 6 1PX 1.05500 7 1PY 0.99166 8 1PZ 1.11299 9 3 C 1S 1.09387 10 1PX 1.11231 11 1PY 1.01609 12 1PZ 1.02181 13 4 C 1S 1.08321 14 1PX 1.05386 15 1PY 1.08088 16 1PZ 1.02854 17 5 C 1S 1.09635 18 1PX 0.95031 19 1PY 0.97024 20 1PZ 1.04458 21 6 C 1S 1.13464 22 1PX 1.03760 23 1PY 1.02565 24 1PZ 0.99341 25 7 H 1S 0.87682 26 8 H 1S 0.87094 27 9 H 1S 0.87489 28 10 H 1S 0.85640 29 11 H 1S 0.87442 30 12 H 1S 0.85775 31 13 H 1S 0.86669 32 14 H 1S 0.87358 33 15 H 1S 0.86943 34 16 C 1S 1.08402 35 1PX 1.03678 36 1PY 1.04651 37 1PZ 1.11019 38 17 C 1S 1.12891 39 1PX 0.95440 40 1PY 0.99167 41 1PZ 1.04956 42 18 C 1S 1.09116 43 1PX 0.96193 44 1PY 0.95531 45 1PZ 0.99688 46 19 C 1S 1.08124 47 1PX 1.05720 48 1PY 1.04595 49 1PZ 1.08169 50 20 C 1S 1.08553 51 1PX 1.04469 52 1PY 1.05321 53 1PZ 1.06014 54 21 C 1S 1.08564 55 1PX 1.03805 56 1PY 0.99648 57 1PZ 1.12184 58 22 H 1S 0.85266 59 23 H 1S 0.85632 60 24 H 1S 0.86815 61 25 H 1S 0.85744 62 26 H 1S 0.86320 63 27 H 1S 0.87722 64 28 H 1S 0.86760 65 29 H 1S 0.86688 66 30 H 1S 0.87757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.234910 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254786 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.244081 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.246490 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.061480 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.191296 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 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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 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 0.876820 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870939 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.874894 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856396 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.874416 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857745 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 0.866695 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.873583 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.869433 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.277500 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.124537 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005280 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 4.266086 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.243573 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.242015 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.852657 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.856325 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868151 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 0.857443 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.863196 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.877222 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.867602 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.866881 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877565 Mulliken charges: 1 1 C -0.234910 2 C -0.254786 3 C -0.244081 4 C -0.246490 5 C -0.061480 6 C -0.191296 7 H 0.123180 8 H 0.129061 9 H 0.125106 10 H 0.143604 11 H 0.125584 12 H 0.142255 13 H 0.133305 14 H 0.126417 15 H 0.130567 16 C -0.277500 17 C -0.124537 18 C -0.005280 19 C -0.266086 20 C -0.243573 21 C -0.242015 22 H 0.147343 23 H 0.143675 24 H 0.131849 25 H 0.142557 26 H 0.136804 27 H 0.122778 28 H 0.132398 29 H 0.133119 30 H 0.122435 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034279 2 C -0.000620 3 C 0.009666 4 C 0.029069 5 C -0.061480 6 C -0.064879 16 C -0.001977 17 C 0.022806 18 C -0.005280 19 C 0.013275 20 C 0.011603 21 C 0.013538 APT charges: 1 1 C -0.190025 2 C -0.268064 3 C -0.233721 4 C -0.193939 5 C -0.176903 6 C -0.076430 7 H 0.120031 8 H 0.128549 9 H 0.109063 10 H 0.099012 11 H 0.114620 12 H 0.139348 13 H 0.119472 14 H 0.124247 15 H 0.109827 16 C -0.311942 17 C 0.008689 18 C 0.028947 19 C -0.276551 20 C -0.215708 21 C -0.229593 22 H 0.092736 23 H 0.119473 24 H 0.129327 25 H 0.132283 26 H 0.123686 27 H 0.115662 28 H 0.113780 29 H 0.128474 30 H 0.115414 Sum of APT charges = -0.00024 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.023607 2 C -0.030453 3 C -0.003863 4 C 0.064881 5 C -0.176903 6 C 0.047817 16 C -0.063142 17 C 0.101426 18 C 0.028947 19 C -0.020582 20 C 0.013734 21 C 0.014295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0177 Y= 0.2630 Z= -1.0767 Tot= 1.1085 N-N= 4.160387598507D+02 E-N=-7.482677888947D+02 KE=-4.355054897133D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.098076 -1.165794 2 O -1.061331 -1.128176 3 O -0.981145 -1.037647 4 O -0.961303 -1.028662 5 O -0.936137 -1.003700 6 O -0.883084 -0.944365 7 O -0.807096 -0.859721 8 O -0.773795 -0.826754 9 O -0.739244 -0.802214 10 O -0.728794 -0.790531 11 O -0.693063 -0.752962 12 O -0.631345 -0.678369 13 O -0.599052 -0.632451 14 O -0.557373 -0.602219 15 O -0.550746 -0.591029 16 O -0.547694 -0.604670 17 O -0.527729 -0.571389 18 O -0.523230 -0.570308 19 O -0.511921 -0.556719 20 O -0.499567 -0.515331 21 O -0.486838 -0.532179 22 O -0.473763 -0.503367 23 O -0.465921 -0.478796 24 O -0.457802 -0.496401 25 O -0.449829 -0.501714 26 O -0.434670 -0.488868 27 O -0.423599 -0.481133 28 O -0.416827 -0.485666 29 O -0.413895 -0.471636 30 O -0.405983 -0.447960 31 O -0.397042 -0.449540 32 O -0.330426 -0.408652 33 O -0.273341 -0.366355 34 V 0.004344 -0.330954 35 V 0.063315 -0.298595 36 V 0.150198 -0.225692 37 V 0.153177 -0.214942 38 V 0.154128 -0.221892 39 V 0.156761 -0.206965 40 V 0.160136 -0.228328 41 V 0.168103 -0.224415 42 V 0.174152 -0.228292 43 V 0.178030 -0.220253 44 V 0.185950 -0.242805 45 V 0.187885 -0.218404 46 V 0.199939 -0.242464 47 V 0.205160 -0.260832 48 V 0.212015 -0.265907 49 V 0.215039 -0.263086 50 V 0.215458 -0.255333 51 V 0.218973 -0.250430 52 V 0.221397 -0.246911 53 V 0.224698 -0.253506 54 V 0.225686 -0.249135 55 V 0.228657 -0.249915 56 V 0.230402 -0.240239 57 V 0.237939 -0.272057 58 V 0.238274 -0.275265 59 V 0.240213 -0.275181 60 V 0.241213 -0.264986 61 V 0.242082 -0.265085 62 V 0.242877 -0.263574 63 V 0.243448 -0.276841 64 V 0.243650 -0.258177 65 V 0.251148 -0.252189 66 V 0.253582 -0.240380 Total kinetic energy from orbitals=-4.355054897133D+01 Exact polarizability: 140.964 -4.424 94.063 -1.682 1.928 66.174 Approx polarizability: 93.215 -1.110 71.463 2.414 -0.176 47.597 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 --- -474.2716 -1.5277 -0.9207 -0.3384 0.4941 1.3479 Low frequencies --- 2.9405 61.8060 93.1276 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 9.4515703 8.2360730 10.0113267 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 -- -474.2716 61.8059 93.1276 Red. masses -- 3.0706 2.9367 2.7307 Frc consts -- 0.4069 0.0066 0.0140 IR Inten -- 7.9701 0.4981 0.1590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.11 -0.02 0.01 -0.04 0.09 -0.12 2 6 -0.01 0.01 -0.02 0.15 -0.05 0.10 0.02 0.06 -0.01 3 6 -0.01 0.00 0.01 0.12 -0.03 0.04 0.11 0.03 0.12 4 6 -0.02 0.00 0.04 -0.01 0.02 -0.03 0.03 -0.04 0.09 5 6 0.04 -0.09 0.03 -0.02 0.02 -0.07 0.00 -0.02 -0.02 6 6 0.32 0.08 0.05 0.00 0.01 -0.02 -0.04 -0.02 -0.09 7 1 -0.02 0.01 0.03 0.12 -0.04 0.11 0.16 -0.04 0.23 8 1 0.01 0.01 -0.05 0.09 -0.04 0.19 -0.01 -0.05 -0.03 9 1 -0.04 0.02 -0.03 0.25 -0.08 0.12 0.03 0.14 -0.01 10 1 -0.05 -0.01 0.10 0.16 -0.02 -0.06 -0.02 0.21 -0.11 11 1 -0.01 -0.02 -0.01 0.11 -0.03 0.05 -0.10 0.10 -0.22 12 1 0.02 0.05 0.02 -0.08 0.05 0.05 -0.02 -0.11 0.13 13 1 -0.06 -0.01 0.01 -0.03 0.02 -0.09 0.05 -0.04 0.14 14 1 0.60 0.24 -0.06 -0.04 0.04 0.03 -0.06 -0.09 -0.13 15 1 -0.02 0.01 0.02 0.18 -0.05 -0.04 0.20 0.16 0.11 16 6 -0.12 0.03 0.02 -0.02 0.00 -0.06 -0.08 -0.01 0.16 17 6 -0.15 0.07 -0.01 0.00 -0.01 -0.09 -0.01 0.02 0.04 18 6 -0.05 -0.10 -0.03 -0.01 0.00 -0.10 0.00 0.00 -0.03 19 6 0.02 -0.03 -0.03 -0.03 0.00 -0.06 0.03 -0.03 -0.14 20 6 -0.01 0.01 -0.01 -0.19 0.05 0.09 0.01 -0.10 -0.09 21 6 -0.06 0.03 -0.02 -0.10 0.01 0.15 -0.03 0.00 0.07 22 1 0.28 -0.26 -0.40 0.00 0.00 -0.09 0.01 0.06 0.07 23 1 -0.07 0.00 0.05 -0.07 0.14 -0.14 -0.17 -0.14 0.19 24 1 -0.13 0.03 0.02 0.05 -0.09 -0.11 -0.09 0.09 0.29 25 1 0.06 -0.03 -0.01 0.12 0.06 -0.02 0.05 0.08 -0.20 26 1 0.04 -0.06 -0.03 -0.05 -0.05 -0.18 0.05 -0.10 -0.22 27 1 0.02 0.03 0.00 -0.23 0.06 0.24 0.05 -0.11 -0.19 28 1 -0.03 -0.01 -0.02 -0.34 0.10 -0.01 0.00 -0.24 -0.05 29 1 -0.07 0.06 -0.03 0.04 -0.05 0.26 0.02 0.13 0.05 30 1 -0.05 0.06 -0.04 -0.21 0.05 0.26 -0.08 -0.03 0.13 4 5 6 A A A Frequencies -- 125.3708 160.0473 228.1896 Red. masses -- 2.3984 2.2950 2.0267 Frc consts -- 0.0222 0.0346 0.0622 IR Inten -- 0.3759 0.5539 1.1859 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 0.13 -0.02 -0.02 0.14 -0.09 0.06 2 6 0.11 -0.06 0.03 0.10 0.05 0.09 -0.01 0.05 -0.09 3 6 0.13 -0.04 -0.01 -0.15 0.06 -0.07 -0.01 0.02 0.02 4 6 -0.01 0.02 -0.07 -0.05 0.00 -0.03 0.08 -0.09 0.07 5 6 -0.02 0.03 -0.08 -0.01 -0.06 -0.02 0.00 0.01 -0.05 6 6 0.01 0.03 -0.07 -0.03 -0.07 -0.04 -0.02 -0.01 0.01 7 1 0.16 -0.09 0.08 -0.27 0.26 -0.21 -0.03 0.05 -0.02 8 1 0.04 -0.09 0.11 0.06 0.19 0.28 0.12 0.09 -0.28 9 1 0.20 -0.09 0.05 0.29 -0.03 0.13 -0.21 0.14 -0.13 10 1 0.07 0.08 -0.08 0.17 -0.06 -0.09 0.11 -0.35 0.00 11 1 -0.03 0.00 -0.06 0.20 0.00 -0.01 0.34 -0.08 0.22 12 1 -0.07 0.08 0.00 0.00 0.00 -0.08 0.09 -0.30 0.01 13 1 -0.02 0.03 -0.16 -0.09 -0.02 0.03 0.22 -0.08 0.24 14 1 0.04 0.07 -0.06 -0.11 -0.11 0.00 -0.08 0.03 0.09 15 1 0.22 -0.03 -0.09 -0.33 -0.15 -0.04 -0.07 0.06 0.11 16 6 -0.06 0.00 0.08 -0.09 0.03 0.06 -0.03 0.02 0.06 17 6 -0.02 0.01 0.02 -0.01 -0.04 -0.01 0.00 0.05 -0.01 18 6 -0.04 0.02 0.04 0.00 -0.04 0.00 0.01 0.05 -0.06 19 6 -0.13 0.02 0.17 0.04 -0.01 0.01 -0.06 0.03 0.00 20 6 0.02 0.00 0.01 0.08 0.00 -0.03 -0.06 0.02 0.00 21 6 -0.02 -0.02 -0.10 -0.01 0.09 0.04 -0.04 -0.02 -0.05 22 1 0.05 -0.03 -0.03 -0.03 -0.04 -0.01 0.00 0.09 0.03 23 1 -0.09 -0.15 0.15 -0.19 -0.06 0.07 -0.07 -0.09 0.10 24 1 -0.10 0.10 0.19 -0.14 0.12 0.15 -0.03 0.08 0.16 25 1 -0.28 -0.18 0.21 0.02 -0.02 0.00 -0.08 -0.04 0.03 26 1 -0.19 0.18 0.34 0.07 -0.01 0.04 -0.11 0.09 0.02 27 1 0.04 -0.02 -0.08 0.14 0.02 -0.12 -0.09 0.01 0.03 28 1 0.17 0.01 0.08 0.11 -0.10 0.02 -0.06 0.07 -0.01 29 1 -0.18 -0.01 -0.20 0.04 0.17 0.03 -0.15 -0.03 -0.11 30 1 0.10 -0.06 -0.22 -0.05 0.12 0.07 0.04 -0.07 -0.12 7 8 9 A A A Frequencies -- 240.6751 268.4990 323.5522 Red. masses -- 1.7679 1.9143 2.8423 Frc consts -- 0.0603 0.0813 0.1753 IR Inten -- 0.4498 1.5052 1.5534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.05 -0.04 0.04 -0.01 -0.09 0.04 0.06 2 6 0.05 -0.02 0.07 0.03 -0.04 0.04 -0.07 -0.01 0.04 3 6 -0.06 -0.01 -0.03 -0.05 -0.03 -0.03 -0.01 0.01 0.00 4 6 0.06 -0.04 0.03 0.12 -0.07 0.05 0.05 0.06 0.02 5 6 0.03 -0.01 0.03 0.01 0.05 0.03 0.06 0.05 0.05 6 6 0.01 0.00 -0.02 0.03 0.06 -0.01 -0.02 0.01 0.08 7 1 -0.13 0.10 -0.17 -0.12 0.07 -0.19 0.01 -0.03 -0.05 8 1 -0.05 0.01 0.25 -0.03 -0.02 0.14 -0.09 -0.03 0.05 9 1 0.23 -0.10 0.11 0.13 -0.09 0.06 -0.07 -0.04 0.04 10 1 -0.02 0.21 -0.03 -0.02 0.12 0.00 -0.10 0.10 0.09 11 1 -0.16 0.04 -0.14 -0.13 0.02 -0.03 -0.16 0.03 0.02 12 1 0.11 -0.13 -0.05 0.16 -0.28 -0.04 0.07 0.09 0.00 13 1 0.13 -0.04 0.11 0.29 -0.04 0.20 0.04 0.06 -0.01 14 1 0.04 -0.03 -0.07 0.07 0.08 -0.03 -0.15 -0.09 0.09 15 1 -0.20 -0.14 0.02 -0.21 -0.14 0.06 -0.02 0.02 0.01 16 6 0.02 -0.01 0.04 0.02 0.01 -0.06 -0.08 -0.04 0.05 17 6 -0.01 0.05 0.05 0.01 0.04 -0.06 0.14 -0.08 -0.24 18 6 0.02 0.02 0.00 0.00 0.05 0.00 0.09 -0.04 -0.14 19 6 0.03 0.00 -0.05 -0.10 0.01 0.03 0.02 -0.02 0.02 20 6 -0.09 0.05 0.05 0.01 -0.09 -0.06 0.00 0.02 0.03 21 6 -0.01 -0.08 -0.10 -0.04 0.00 0.07 0.00 0.00 -0.02 22 1 0.02 0.06 0.05 0.06 -0.01 -0.12 0.16 -0.11 -0.26 23 1 0.08 -0.08 0.10 0.03 0.12 -0.12 -0.41 -0.35 0.09 24 1 0.02 0.02 0.08 0.09 -0.08 -0.12 -0.10 0.20 0.41 25 1 0.13 0.10 -0.05 -0.23 -0.11 0.03 0.02 -0.16 0.12 26 1 0.04 -0.07 -0.15 -0.17 0.13 0.12 -0.05 0.08 0.08 27 1 -0.17 0.06 0.27 0.05 -0.12 -0.26 -0.01 0.03 0.09 28 1 -0.19 0.23 -0.06 0.11 -0.25 0.05 -0.02 0.07 0.00 29 1 -0.21 -0.15 -0.19 0.12 0.04 0.15 -0.06 0.01 -0.05 30 1 0.16 -0.15 -0.25 -0.16 0.03 0.20 0.03 0.01 -0.06 10 11 12 A A A Frequencies -- 382.8353 410.4627 459.0613 Red. masses -- 3.5938 2.8332 2.7779 Frc consts -- 0.3103 0.2812 0.3449 IR Inten -- 0.3241 4.0437 6.7819 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.16 0.11 0.03 0.02 0.00 -0.03 0.04 0.03 2 6 0.06 0.07 -0.05 0.05 -0.03 -0.05 0.00 0.01 0.02 3 6 0.12 0.07 -0.13 0.00 -0.05 -0.01 0.01 0.02 -0.01 4 6 0.12 -0.05 -0.11 0.01 -0.04 0.01 -0.01 -0.07 -0.01 5 6 0.02 0.04 0.07 -0.13 0.12 0.03 -0.07 0.00 -0.09 6 6 -0.05 -0.01 0.14 -0.03 0.16 -0.05 0.03 0.02 0.05 7 1 0.13 0.06 -0.09 -0.03 -0.01 -0.03 0.01 0.02 0.01 8 1 0.09 0.07 -0.11 0.08 -0.04 -0.11 -0.02 0.01 0.05 9 1 -0.05 -0.03 -0.07 -0.01 -0.01 -0.06 0.01 -0.03 0.03 10 1 0.02 0.27 0.15 0.07 -0.06 -0.07 -0.05 0.13 0.08 11 1 -0.04 0.16 0.02 0.04 -0.01 0.15 -0.10 0.04 -0.03 12 1 0.17 -0.20 -0.19 -0.01 -0.22 -0.01 -0.03 -0.28 -0.03 13 1 0.25 -0.03 0.00 0.22 0.01 0.06 0.13 -0.05 0.14 14 1 -0.22 -0.12 0.18 0.05 0.26 -0.02 0.12 0.13 0.05 15 1 0.15 0.11 -0.12 -0.04 -0.08 0.01 0.02 0.04 -0.01 16 6 -0.10 0.04 -0.06 -0.05 -0.11 -0.01 0.05 -0.03 0.06 17 6 -0.09 -0.09 0.05 0.00 -0.10 -0.08 0.02 -0.11 0.10 18 6 0.01 -0.10 0.09 -0.15 0.00 0.14 -0.06 -0.09 -0.10 19 6 0.02 -0.14 0.00 0.07 0.07 -0.01 -0.08 -0.05 -0.03 20 6 -0.02 -0.03 0.00 0.05 0.02 0.05 -0.04 0.14 -0.13 21 6 -0.12 0.03 -0.05 0.08 -0.02 0.01 0.17 0.07 0.03 22 1 -0.24 -0.08 0.09 0.10 -0.21 -0.19 0.04 -0.03 0.15 23 1 -0.05 0.14 -0.09 -0.18 -0.26 0.03 0.05 -0.08 0.08 24 1 -0.12 -0.01 -0.17 -0.11 0.02 0.12 -0.08 0.05 0.03 25 1 0.05 -0.07 -0.02 0.20 0.38 -0.15 -0.17 -0.26 0.06 26 1 0.07 -0.20 -0.03 0.25 -0.21 -0.18 -0.06 0.08 0.21 27 1 0.07 0.05 0.02 0.00 0.00 0.08 -0.14 0.13 0.10 28 1 -0.05 -0.05 -0.02 0.04 0.06 0.02 -0.15 0.34 -0.23 29 1 -0.16 0.03 -0.07 0.10 -0.03 0.03 0.35 0.15 0.12 30 1 -0.10 0.05 -0.08 0.05 0.06 0.00 0.02 0.04 0.21 13 14 15 A A A Frequencies -- 473.6043 492.2147 548.5709 Red. masses -- 3.9426 2.8040 2.6295 Frc consts -- 0.5210 0.4003 0.4662 IR Inten -- 2.5231 14.3809 0.1454 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.07 0.08 0.14 0.04 -0.02 -0.04 0.02 2 6 0.04 -0.07 -0.06 0.13 -0.03 -0.13 -0.06 0.05 0.06 3 6 -0.05 -0.10 0.06 -0.03 -0.11 0.00 0.04 0.09 -0.07 4 6 0.01 0.10 0.07 -0.10 -0.07 -0.02 -0.03 -0.09 -0.08 5 6 0.04 0.07 0.15 -0.05 -0.09 0.14 -0.01 -0.10 0.03 6 6 0.00 0.07 -0.09 0.03 -0.08 0.09 0.03 -0.10 0.03 7 1 -0.10 -0.03 -0.07 -0.11 0.05 0.03 0.15 -0.06 0.14 8 1 0.09 -0.10 -0.19 0.24 -0.06 -0.36 -0.13 0.11 0.25 9 1 -0.04 0.06 -0.09 -0.10 0.05 -0.18 0.10 -0.08 0.10 10 1 0.08 -0.11 -0.13 0.06 0.42 0.14 -0.05 -0.09 0.05 11 1 0.05 -0.06 0.06 -0.16 0.12 -0.16 0.09 -0.01 -0.03 12 1 0.02 0.31 0.11 -0.09 0.13 0.02 0.03 -0.14 -0.14 13 1 -0.07 0.11 -0.14 -0.22 -0.08 -0.19 -0.06 -0.12 0.04 14 1 -0.05 -0.03 -0.10 -0.06 -0.17 0.08 0.12 -0.06 -0.01 15 1 -0.17 -0.20 0.10 -0.10 -0.19 0.00 0.26 0.26 -0.14 16 6 0.04 0.16 0.03 0.02 -0.02 0.02 0.06 0.06 0.02 17 6 0.15 -0.11 0.03 0.02 0.06 -0.06 0.12 0.00 -0.08 18 6 0.03 -0.04 0.15 -0.01 0.08 -0.02 -0.05 0.09 0.17 19 6 -0.08 -0.18 -0.05 -0.04 0.09 -0.02 -0.07 0.04 -0.02 20 6 -0.11 0.04 -0.13 -0.02 0.02 -0.02 -0.06 0.01 -0.06 21 6 -0.07 0.09 -0.04 0.04 -0.01 0.01 0.00 0.01 -0.01 22 1 0.09 -0.20 -0.04 0.01 0.11 0.00 0.30 -0.25 -0.32 23 1 -0.02 0.18 0.00 -0.06 -0.13 0.05 -0.05 -0.04 0.03 24 1 0.01 0.18 0.04 0.03 0.04 0.13 0.08 0.12 0.15 25 1 -0.15 -0.16 -0.09 -0.09 0.05 -0.02 -0.10 0.22 -0.16 26 1 -0.04 -0.19 -0.01 -0.09 0.13 0.00 0.00 -0.09 -0.12 27 1 -0.05 0.13 0.01 -0.08 -0.03 -0.04 -0.08 -0.01 -0.07 28 1 -0.22 0.10 -0.20 -0.01 0.03 -0.02 -0.05 0.01 -0.05 29 1 -0.09 0.15 -0.07 0.08 0.00 0.04 0.01 0.03 -0.01 30 1 -0.06 -0.06 0.01 0.00 -0.02 0.06 -0.01 -0.08 0.04 16 17 18 A A A Frequencies -- 605.7100 677.7913 733.1610 Red. masses -- 2.3004 2.7188 1.2623 Frc consts -- 0.4973 0.7359 0.3998 IR Inten -- 2.0322 21.6159 20.0654 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.05 0.01 0.01 -0.04 -0.01 0.02 0.01 2 6 -0.02 0.02 0.00 -0.02 0.01 -0.02 0.01 0.01 0.00 3 6 0.04 0.03 -0.04 -0.01 -0.01 -0.06 0.02 0.00 -0.01 4 6 0.07 0.03 -0.01 -0.08 -0.09 -0.04 0.01 0.01 0.00 5 6 0.05 -0.01 0.18 -0.10 0.02 0.25 0.01 0.01 0.01 6 6 -0.02 0.00 -0.05 0.01 0.11 -0.04 -0.08 0.00 -0.01 7 1 0.08 -0.04 -0.03 0.11 -0.16 0.25 -0.01 0.04 -0.05 8 1 -0.06 0.03 0.11 -0.11 0.06 0.21 0.03 -0.01 -0.05 9 1 0.09 -0.03 0.03 0.22 -0.12 0.04 -0.05 0.01 -0.02 10 1 0.03 -0.23 -0.12 0.03 -0.23 -0.13 0.05 -0.03 -0.07 11 1 0.17 -0.03 0.08 0.17 0.00 0.17 0.04 0.02 0.08 12 1 0.15 0.19 -0.06 0.03 -0.19 -0.15 0.02 0.05 0.00 13 1 -0.02 0.02 -0.10 0.03 -0.07 0.03 -0.01 0.01 -0.05 14 1 -0.10 -0.16 -0.09 0.02 0.02 -0.09 -0.31 -0.17 0.04 15 1 0.08 0.08 -0.04 0.26 0.20 -0.14 -0.03 -0.04 0.01 16 6 -0.06 -0.12 -0.04 0.04 0.04 0.05 0.01 0.01 0.05 17 6 -0.13 0.09 -0.01 0.04 -0.03 0.02 -0.05 0.04 0.03 18 6 0.03 0.03 0.05 -0.01 -0.05 -0.17 -0.02 -0.02 -0.05 19 6 -0.02 -0.02 -0.01 0.03 0.02 -0.02 0.01 0.01 -0.01 20 6 -0.02 0.03 -0.06 0.02 0.00 0.04 0.02 0.00 -0.01 21 6 0.08 -0.03 -0.01 -0.02 0.02 0.03 0.03 -0.02 0.02 22 1 -0.17 0.13 0.04 -0.01 0.11 0.14 0.49 -0.42 -0.51 23 1 -0.08 -0.29 0.05 0.08 0.18 -0.02 0.21 0.17 0.02 24 1 -0.11 -0.01 0.08 0.08 -0.05 -0.06 0.05 -0.14 -0.14 25 1 -0.14 -0.14 0.01 0.06 -0.14 0.11 -0.02 -0.05 0.01 26 1 -0.07 0.09 0.11 -0.03 0.12 0.06 0.01 0.04 0.05 27 1 -0.13 0.02 0.18 0.07 0.00 -0.10 -0.03 -0.02 0.05 28 1 -0.13 0.23 -0.16 0.07 -0.12 0.09 -0.01 0.05 -0.03 29 1 0.37 0.03 0.17 -0.23 -0.03 -0.10 -0.01 0.01 -0.02 30 1 -0.16 0.10 0.22 0.15 -0.07 -0.14 0.07 -0.06 -0.01 19 20 21 A A A Frequencies -- 795.3385 816.5536 839.4288 Red. masses -- 1.8301 1.4970 1.6660 Frc consts -- 0.6821 0.5881 0.6917 IR Inten -- 12.0618 32.4789 21.4488 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 -0.06 0.04 0.01 0.01 -0.11 0.00 2 6 0.02 -0.03 -0.02 0.01 0.04 0.04 0.02 -0.02 0.12 3 6 -0.09 -0.02 -0.01 0.07 0.01 0.02 0.02 0.07 0.00 4 6 -0.10 0.01 0.00 0.01 -0.09 -0.04 -0.01 0.04 -0.05 5 6 -0.01 0.03 -0.05 -0.03 -0.03 0.00 -0.01 0.01 0.06 6 6 -0.01 0.03 -0.01 -0.08 0.01 0.00 0.04 0.00 -0.06 7 1 0.04 -0.17 0.31 -0.08 0.24 -0.20 0.00 0.10 -0.05 8 1 0.04 0.04 0.00 0.02 -0.07 -0.08 0.21 -0.04 -0.30 9 1 0.05 -0.05 -0.01 -0.12 0.08 0.01 -0.44 0.17 -0.01 10 1 0.05 0.13 0.01 -0.01 -0.18 -0.09 0.07 0.25 0.01 11 1 -0.10 -0.01 0.00 0.14 0.05 0.18 -0.27 -0.12 -0.24 12 1 -0.05 -0.31 -0.10 -0.07 0.12 0.09 0.08 -0.14 -0.17 13 1 0.11 0.02 0.25 -0.16 -0.09 -0.22 0.09 0.03 0.16 14 1 -0.07 0.06 0.06 0.46 0.32 -0.15 -0.05 -0.07 -0.03 15 1 0.18 0.13 -0.13 -0.17 -0.18 0.08 0.03 -0.05 -0.09 16 6 0.00 0.05 -0.01 0.00 0.02 0.01 -0.04 -0.04 0.04 17 6 -0.01 0.09 -0.04 0.02 0.02 -0.04 0.01 -0.03 -0.03 18 6 0.04 0.04 0.05 -0.01 0.02 0.01 -0.02 0.01 0.02 19 6 0.08 -0.09 -0.01 0.05 -0.03 -0.03 0.01 0.04 -0.04 20 6 0.07 -0.09 0.01 0.04 -0.04 0.00 0.02 0.01 -0.02 21 6 -0.02 -0.03 -0.01 -0.01 0.00 0.02 0.00 0.01 0.05 22 1 0.02 0.02 -0.10 -0.03 0.05 0.02 -0.06 0.07 0.07 23 1 -0.01 0.00 0.01 -0.04 0.06 -0.03 -0.02 0.17 -0.08 24 1 0.07 0.05 0.09 0.06 -0.01 0.02 0.03 -0.18 -0.13 25 1 -0.13 -0.27 0.02 -0.12 -0.20 0.01 -0.13 -0.07 -0.04 26 1 0.00 0.08 0.17 -0.02 0.13 0.14 -0.01 0.14 0.11 27 1 0.02 0.04 0.46 0.01 0.02 0.23 -0.03 0.00 0.03 28 1 -0.21 0.18 -0.19 -0.14 0.07 -0.11 -0.08 0.02 -0.06 29 1 0.07 0.04 0.03 -0.09 0.01 -0.03 -0.18 0.02 -0.09 30 1 -0.10 0.02 0.07 0.04 -0.02 -0.04 0.16 -0.04 -0.12 22 23 24 A A A Frequencies -- 846.3095 897.5138 910.8157 Red. masses -- 1.6760 1.6592 2.0932 Frc consts -- 0.7073 0.7875 1.0231 IR Inten -- 9.0845 18.5182 21.1048 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 0.02 0.02 0.01 0.06 0.07 -0.02 2 6 -0.03 0.00 -0.09 0.05 -0.03 -0.02 -0.07 0.03 0.10 3 6 -0.02 -0.03 0.00 -0.07 0.00 -0.03 -0.08 -0.10 0.04 4 6 0.04 0.02 0.05 0.01 0.07 0.04 0.05 -0.01 -0.07 5 6 0.01 0.00 -0.04 0.06 -0.02 0.01 0.01 0.00 0.01 6 6 0.04 -0.02 0.04 -0.15 -0.06 0.02 -0.01 -0.02 0.00 7 1 0.04 -0.13 0.00 0.06 -0.18 0.20 0.05 -0.27 0.10 8 1 -0.16 0.06 0.24 0.11 0.06 -0.07 0.04 0.03 -0.08 9 1 0.32 -0.13 0.01 -0.01 -0.06 -0.03 -0.17 0.17 0.04 10 1 -0.08 -0.05 0.10 0.13 0.09 -0.11 0.07 0.03 -0.05 11 1 0.08 0.04 -0.03 -0.06 -0.01 0.09 0.18 0.10 -0.08 12 1 -0.01 0.14 0.11 0.19 0.04 -0.14 0.09 0.04 -0.09 13 1 -0.01 0.02 -0.08 0.02 0.04 0.19 0.12 0.03 -0.15 14 1 -0.05 -0.05 0.08 0.57 0.34 -0.21 0.22 0.08 -0.10 15 1 -0.01 0.10 0.08 0.17 0.14 -0.12 0.09 0.03 -0.04 16 6 -0.08 -0.07 0.06 -0.01 -0.05 0.00 -0.06 -0.02 0.06 17 6 0.01 -0.06 -0.04 -0.02 0.01 0.00 0.06 -0.05 0.02 18 6 -0.02 0.03 0.06 0.03 0.00 0.01 0.02 0.00 -0.04 19 6 0.01 0.06 -0.05 -0.01 -0.02 -0.02 0.01 0.08 0.06 20 6 0.03 0.01 -0.04 -0.04 0.06 -0.01 0.02 -0.02 -0.04 21 6 0.00 0.01 0.07 0.03 0.02 0.04 -0.08 -0.05 -0.10 22 1 -0.08 0.06 0.08 0.04 -0.06 -0.07 0.07 -0.01 0.05 23 1 -0.03 0.29 -0.14 -0.01 -0.03 -0.01 0.13 0.21 0.00 24 1 0.03 -0.31 -0.24 -0.02 -0.07 -0.04 0.00 -0.19 -0.17 25 1 -0.23 -0.06 -0.09 0.02 -0.04 0.02 0.10 0.19 0.01 26 1 0.00 0.18 0.15 -0.01 -0.02 -0.02 0.02 0.01 -0.04 27 1 -0.07 0.00 0.11 0.04 0.03 -0.24 -0.08 -0.04 0.13 28 1 -0.14 0.09 -0.14 0.04 -0.13 0.08 0.08 0.24 -0.06 29 1 -0.26 0.06 -0.14 -0.10 -0.07 -0.02 0.25 0.21 0.03 30 1 0.22 -0.05 -0.17 0.14 -0.01 -0.09 -0.36 0.01 0.22 25 26 27 A A A Frequencies -- 915.2866 931.8329 935.3422 Red. masses -- 2.3689 1.8684 1.6337 Frc consts -- 1.1692 0.9559 0.8421 IR Inten -- 11.5485 7.2355 13.4756 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.11 -0.03 0.04 -0.03 0.00 -0.07 0.07 -0.03 2 6 -0.09 0.05 0.12 -0.02 0.01 0.00 0.04 -0.03 -0.02 3 6 -0.07 -0.13 0.07 -0.02 0.00 0.00 0.05 -0.01 0.02 4 6 0.03 -0.02 -0.10 0.04 -0.01 0.01 -0.09 0.10 -0.03 5 6 0.01 0.01 -0.04 -0.01 0.01 0.00 0.02 -0.02 0.00 6 6 0.05 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.04 0.04 7 1 0.02 -0.24 0.06 0.03 -0.08 -0.02 -0.07 0.17 -0.01 8 1 -0.02 -0.04 -0.06 0.00 0.10 0.05 -0.06 -0.27 -0.06 9 1 -0.17 0.25 0.06 0.02 -0.02 0.01 0.07 0.08 -0.01 10 1 0.00 -0.09 -0.04 0.02 0.14 0.06 -0.11 -0.36 -0.07 11 1 0.33 0.16 -0.05 -0.08 -0.02 -0.14 0.26 0.08 0.23 12 1 -0.02 -0.09 -0.06 0.00 0.11 0.06 -0.04 -0.36 -0.14 13 1 0.20 0.04 -0.21 -0.02 0.00 -0.12 0.22 0.11 0.33 14 1 -0.15 -0.15 0.01 -0.01 0.05 0.04 0.02 -0.21 -0.08 15 1 0.03 -0.08 -0.02 0.00 0.10 0.05 -0.04 -0.28 -0.09 16 6 0.04 -0.01 -0.05 0.04 -0.02 -0.07 0.00 -0.04 0.01 17 6 -0.06 0.05 -0.02 0.02 -0.06 0.10 0.02 -0.02 0.01 18 6 0.00 0.00 0.04 -0.03 -0.01 0.03 0.02 0.00 0.03 19 6 -0.01 -0.07 -0.05 0.12 0.10 -0.09 0.04 0.05 -0.01 20 6 -0.03 0.04 0.03 -0.03 0.04 0.01 -0.03 0.05 -0.03 21 6 0.07 0.04 0.09 -0.11 -0.03 -0.03 -0.06 -0.02 -0.02 22 1 -0.04 0.01 -0.05 0.11 -0.21 -0.07 0.02 -0.01 0.02 23 1 -0.10 -0.17 0.00 -0.01 -0.28 0.08 0.01 -0.02 0.01 24 1 -0.01 0.10 0.09 -0.05 0.17 0.14 0.04 -0.08 0.00 25 1 -0.08 -0.15 -0.01 -0.17 -0.30 0.04 -0.04 -0.05 0.01 26 1 -0.02 -0.03 0.02 -0.01 0.43 0.32 0.03 0.12 0.11 27 1 0.08 0.05 -0.17 0.09 0.08 -0.11 0.03 0.05 -0.12 28 1 -0.06 -0.22 0.07 -0.11 -0.22 0.05 0.00 -0.05 0.02 29 1 -0.23 -0.18 -0.04 0.01 -0.22 0.11 0.02 -0.02 0.03 30 1 0.33 0.00 -0.21 -0.20 0.09 0.05 -0.11 -0.01 0.05 28 29 30 A A A Frequencies -- 963.8682 994.8592 1021.7059 Red. masses -- 2.2276 1.6360 2.1354 Frc consts -- 1.2193 0.9540 1.3134 IR Inten -- 12.3311 6.4618 4.0835 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 -0.05 0.09 0.03 -0.11 -0.09 0.00 2 6 -0.01 -0.01 -0.01 0.03 -0.04 0.06 0.11 0.07 -0.05 3 6 0.02 -0.01 0.01 -0.04 0.01 -0.06 -0.08 0.00 0.12 4 6 0.02 0.11 0.00 0.01 -0.05 0.06 0.04 -0.06 -0.12 5 6 -0.01 -0.01 0.04 0.05 -0.03 -0.06 0.04 0.03 -0.01 6 6 -0.02 -0.07 0.04 0.06 0.06 -0.04 0.00 0.02 0.03 7 1 0.03 -0.06 -0.10 0.02 -0.07 0.14 -0.13 0.21 0.44 8 1 -0.04 -0.07 0.00 0.13 -0.01 -0.13 -0.01 -0.05 0.03 9 1 0.07 0.05 0.00 -0.25 -0.14 -0.01 0.29 0.39 0.00 10 1 -0.04 -0.05 0.04 0.12 -0.11 -0.23 -0.09 -0.07 0.02 11 1 0.12 0.04 -0.13 -0.01 0.00 0.45 -0.20 -0.11 0.14 12 1 0.07 -0.07 -0.08 0.21 0.20 -0.10 0.11 0.04 -0.15 13 1 0.23 0.13 0.12 -0.41 -0.17 0.14 0.00 -0.04 -0.17 14 1 0.21 -0.01 -0.09 -0.18 -0.21 -0.06 -0.06 0.05 0.09 15 1 -0.01 -0.06 -0.01 0.11 0.07 -0.12 0.06 -0.01 -0.03 16 6 -0.01 0.13 -0.08 -0.02 0.02 -0.03 -0.05 -0.03 0.00 17 6 -0.02 -0.07 0.06 0.02 -0.05 0.02 0.04 -0.02 0.03 18 6 -0.03 -0.03 -0.05 0.00 -0.01 0.02 0.05 0.03 0.02 19 6 -0.05 0.10 -0.04 0.00 0.06 -0.02 -0.03 0.00 -0.04 20 6 0.04 -0.15 0.06 0.00 -0.03 0.01 -0.01 -0.02 0.04 21 6 0.09 0.01 0.02 0.02 0.00 0.00 0.03 0.03 -0.03 22 1 -0.10 -0.20 -0.04 -0.10 -0.02 0.07 0.05 -0.08 -0.02 23 1 -0.11 -0.06 -0.01 -0.05 -0.02 -0.01 0.06 0.01 0.02 24 1 -0.27 0.35 0.01 -0.12 0.09 -0.03 -0.20 -0.01 -0.17 25 1 -0.12 0.10 -0.09 -0.08 0.03 -0.05 0.00 -0.04 0.01 26 1 -0.18 0.16 -0.10 -0.05 0.10 0.00 -0.20 0.10 -0.15 27 1 -0.29 -0.29 0.30 -0.12 -0.10 0.04 -0.03 -0.04 0.00 28 1 -0.09 0.10 -0.07 -0.03 0.01 -0.02 0.00 -0.03 0.04 29 1 -0.04 -0.02 -0.03 -0.02 -0.02 -0.01 0.04 -0.04 0.02 30 1 0.13 0.06 -0.08 0.02 0.03 -0.03 0.00 0.23 -0.08 31 32 33 A A A Frequencies -- 1033.8600 1048.8589 1064.0704 Red. masses -- 1.7686 1.5974 1.0923 Frc consts -- 1.1138 1.0354 0.7287 IR Inten -- 3.9887 4.8336 0.5001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 -0.02 -0.01 -0.01 -0.04 0.00 0.02 2 6 0.05 0.03 -0.02 0.03 0.00 0.00 0.02 0.02 0.00 3 6 -0.04 -0.01 0.04 -0.02 0.00 0.02 -0.02 0.00 -0.01 4 6 0.04 0.00 -0.04 0.04 0.01 0.00 0.00 0.01 -0.01 5 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 6 6 -0.01 0.01 0.01 0.00 -0.01 0.02 0.02 -0.03 0.00 7 1 -0.02 0.01 0.14 0.00 -0.01 0.06 0.01 -0.04 0.01 8 1 0.01 0.02 0.01 0.00 -0.08 -0.03 0.11 0.24 0.01 9 1 0.11 0.15 0.00 0.07 0.14 0.00 -0.08 -0.15 -0.01 10 1 0.01 0.00 -0.04 -0.04 -0.05 0.02 0.20 0.05 -0.24 11 1 -0.10 -0.05 0.10 0.03 0.00 -0.02 -0.19 -0.09 0.31 12 1 0.07 0.06 -0.05 0.24 0.15 -0.17 -0.34 -0.14 0.30 13 1 0.08 0.03 -0.10 -0.08 -0.03 0.07 0.38 0.15 -0.29 14 1 -0.03 0.00 0.03 -0.02 -0.03 0.01 0.09 -0.24 -0.20 15 1 0.03 0.04 0.00 0.05 -0.01 -0.05 -0.02 0.15 0.09 16 6 0.04 0.09 -0.01 0.07 -0.06 -0.05 0.01 -0.02 -0.01 17 6 -0.07 0.00 -0.04 0.00 0.01 0.06 0.01 0.00 0.02 18 6 -0.02 -0.07 0.00 -0.04 -0.01 -0.08 0.01 0.00 -0.01 19 6 0.07 0.06 0.06 -0.06 0.00 0.05 -0.02 0.01 0.01 20 6 -0.04 0.02 -0.09 0.09 0.00 -0.04 0.01 -0.01 -0.01 21 6 0.00 -0.09 0.06 -0.10 0.03 0.04 -0.02 0.01 0.01 22 1 -0.23 -0.03 -0.01 0.16 0.04 0.03 0.03 0.01 0.02 23 1 -0.21 0.03 -0.09 -0.17 -0.13 -0.06 -0.03 -0.03 -0.01 24 1 0.18 0.09 0.21 0.22 -0.01 0.22 0.01 0.00 0.02 25 1 0.08 0.04 0.06 -0.23 0.30 -0.26 -0.07 0.08 -0.07 26 1 0.26 -0.03 0.23 0.24 -0.22 0.10 0.02 -0.03 0.00 27 1 -0.23 -0.17 -0.12 0.22 0.21 0.24 0.02 0.02 0.05 28 1 0.09 0.09 -0.02 -0.19 0.05 -0.17 -0.05 0.01 -0.04 29 1 -0.08 0.12 -0.08 -0.17 -0.06 0.00 -0.04 -0.02 0.00 30 1 0.06 -0.57 0.17 0.00 0.14 -0.09 0.00 0.07 -0.04 34 35 36 A A A Frequencies -- 1084.1742 1096.6117 1117.5586 Red. masses -- 1.5121 1.2907 1.8159 Frc consts -- 1.0472 0.9145 1.3362 IR Inten -- 5.1361 1.3527 9.4663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.03 -0.02 -0.01 0.00 0.04 0.01 0.02 2 6 0.08 0.07 0.03 0.02 0.01 0.00 -0.05 -0.01 -0.01 3 6 -0.02 -0.05 -0.09 -0.01 -0.01 -0.01 0.02 0.00 0.02 4 6 -0.01 -0.01 0.09 0.02 0.02 0.01 -0.05 -0.04 -0.03 5 6 0.02 0.03 0.00 -0.02 -0.01 0.00 0.05 0.02 0.02 6 6 0.00 -0.01 -0.04 0.00 -0.01 0.01 -0.01 0.03 -0.04 7 1 -0.08 0.15 0.35 0.01 -0.02 0.02 -0.07 0.16 0.09 8 1 0.14 0.12 -0.06 0.02 0.00 -0.02 -0.07 0.01 0.06 9 1 -0.20 -0.25 -0.02 0.01 0.03 0.00 -0.04 -0.13 0.00 10 1 -0.30 -0.14 0.26 -0.01 -0.02 -0.01 -0.01 0.06 0.07 11 1 0.36 0.15 -0.38 0.03 0.01 -0.01 -0.03 0.00 -0.03 12 1 -0.05 0.04 0.13 0.07 0.07 -0.03 -0.15 -0.15 0.07 13 1 0.17 0.08 -0.21 0.07 0.04 -0.04 -0.08 -0.05 0.04 14 1 -0.02 0.03 0.00 0.01 -0.03 -0.01 0.01 0.18 0.05 15 1 0.13 -0.09 -0.23 0.03 0.02 -0.02 -0.04 -0.12 -0.03 16 6 0.00 -0.01 -0.01 -0.01 0.07 0.06 -0.02 -0.05 -0.05 17 6 0.00 0.00 0.02 0.00 0.00 -0.10 0.01 -0.01 0.04 18 6 0.01 0.00 0.00 -0.04 -0.01 -0.02 0.12 0.01 -0.02 19 6 0.00 0.01 0.00 0.01 -0.01 0.01 0.03 0.06 0.11 20 6 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.05 -0.04 -0.09 21 6 0.00 0.00 0.00 0.02 -0.03 -0.01 -0.01 0.03 0.05 22 1 0.01 -0.01 0.01 -0.12 0.12 0.05 0.04 -0.09 -0.05 23 1 -0.07 0.00 -0.04 0.52 -0.05 0.28 0.14 -0.22 0.11 24 1 0.02 0.00 0.01 -0.26 0.10 -0.19 -0.44 0.14 -0.26 25 1 0.01 0.01 0.01 -0.27 0.09 -0.21 -0.02 0.21 -0.06 26 1 0.00 0.01 0.00 0.29 -0.12 0.25 0.05 -0.05 -0.01 27 1 -0.04 -0.03 0.00 0.11 0.08 0.00 0.08 0.09 0.05 28 1 0.02 0.03 -0.01 -0.15 -0.20 0.02 -0.31 -0.13 -0.17 29 1 -0.02 0.01 -0.01 0.09 -0.24 0.12 -0.18 0.09 -0.09 30 1 0.01 0.00 -0.01 -0.03 0.01 0.03 0.11 -0.30 0.03 37 38 39 A A A Frequencies -- 1124.4858 1145.2625 1162.5989 Red. masses -- 1.2541 1.5375 1.3372 Frc consts -- 0.9343 1.1882 1.0649 IR Inten -- 1.5886 0.3552 2.1513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.02 0.00 -0.08 0.06 -0.01 0.00 2 6 0.04 0.00 0.01 0.01 -0.05 0.05 -0.11 0.05 -0.01 3 6 -0.02 0.00 -0.01 -0.04 0.07 -0.12 0.05 -0.04 -0.03 4 6 0.03 0.03 0.02 0.00 -0.04 0.08 0.00 0.00 0.06 5 6 -0.04 -0.01 -0.01 0.00 0.02 0.01 0.01 -0.01 -0.01 6 6 0.01 -0.02 0.02 0.00 0.00 0.08 0.00 -0.01 0.01 7 1 0.05 -0.11 -0.05 0.04 -0.07 -0.02 -0.16 0.39 0.35 8 1 0.05 -0.02 -0.04 -0.07 -0.46 -0.16 -0.19 -0.07 0.08 9 1 0.02 0.08 0.00 0.12 0.56 0.02 0.03 0.01 0.01 10 1 -0.01 -0.05 -0.03 0.02 -0.08 -0.09 0.27 0.18 -0.21 11 1 0.03 0.00 0.02 -0.03 -0.03 -0.01 -0.19 -0.08 0.12 12 1 0.09 0.09 -0.03 -0.29 -0.02 0.34 0.15 0.06 -0.08 13 1 0.05 0.03 -0.03 0.05 0.02 -0.18 0.13 0.06 -0.14 14 1 -0.01 -0.12 -0.04 -0.03 0.12 0.17 0.01 -0.02 0.00 15 1 0.02 0.09 0.02 0.11 0.10 -0.20 0.10 -0.41 -0.34 16 6 0.05 -0.03 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 17 6 -0.02 -0.01 -0.03 0.01 0.01 0.01 -0.01 -0.01 -0.01 18 6 -0.07 0.01 0.01 0.02 0.01 0.00 -0.02 -0.01 0.00 19 6 0.01 0.01 0.01 0.01 0.00 0.01 -0.01 0.00 -0.02 20 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 0.01 0.00 0.03 21 6 -0.01 0.05 -0.01 0.00 0.00 0.01 0.01 0.00 -0.02 22 1 0.02 0.06 0.02 0.00 -0.03 -0.02 -0.04 0.01 0.01 23 1 0.12 -0.08 0.06 -0.01 -0.01 0.00 -0.02 0.03 -0.02 24 1 -0.10 0.05 -0.06 -0.05 0.01 -0.03 0.07 -0.02 0.05 25 1 0.23 -0.09 0.21 -0.01 0.01 -0.01 -0.03 0.00 -0.02 26 1 -0.31 0.15 -0.22 0.04 -0.03 0.02 -0.05 0.04 -0.02 27 1 0.35 0.29 0.15 -0.05 -0.04 -0.02 0.09 0.07 0.03 28 1 -0.18 -0.14 -0.05 0.00 0.01 -0.01 -0.01 -0.03 0.03 29 1 -0.01 0.33 -0.12 -0.02 -0.02 0.00 0.04 0.06 -0.01 30 1 0.02 -0.40 0.14 0.01 0.01 -0.01 -0.01 -0.07 0.04 40 41 42 A A A Frequencies -- 1164.0060 1172.9497 1176.0316 Red. masses -- 2.3392 1.3675 1.2952 Frc consts -- 1.8673 1.1085 1.0554 IR Inten -- 1.9733 1.4607 1.0688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.07 0.03 0.02 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.21 0.01 -0.02 -0.04 -0.01 0.00 0.00 0.00 3 6 0.07 -0.18 -0.09 -0.01 0.03 0.02 0.00 0.00 0.00 4 6 -0.09 0.03 0.07 0.03 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 6 6 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 7 1 0.15 -0.33 -0.37 -0.05 0.12 0.12 0.00 -0.01 -0.02 8 1 -0.02 0.09 0.03 -0.02 -0.03 0.00 0.00 0.01 0.00 9 1 0.14 0.34 0.01 -0.02 -0.07 0.00 0.00 0.01 0.00 10 1 0.21 0.19 -0.23 0.00 -0.02 0.01 0.00 0.00 0.00 11 1 -0.08 -0.05 0.09 0.01 0.00 -0.01 0.00 0.00 -0.01 12 1 0.13 -0.10 -0.18 0.06 0.07 -0.02 0.01 0.01 -0.01 13 1 -0.09 -0.02 0.14 0.06 0.03 -0.06 -0.01 -0.01 0.01 14 1 -0.10 0.15 0.18 0.02 -0.08 -0.06 0.01 -0.04 -0.03 15 1 -0.05 -0.02 0.10 0.03 -0.04 -0.06 0.00 0.01 0.01 16 6 0.01 -0.02 -0.01 0.04 -0.02 -0.01 0.03 -0.06 -0.04 17 6 0.02 0.00 0.00 0.01 0.01 -0.04 0.01 0.02 0.01 18 6 0.01 0.00 0.01 -0.04 0.00 0.02 -0.01 0.02 -0.01 19 6 0.01 0.01 0.02 0.00 -0.01 0.00 0.01 -0.05 -0.06 20 6 0.00 -0.02 -0.04 0.04 -0.01 -0.07 -0.02 0.00 0.10 21 6 -0.03 0.03 0.03 -0.09 0.04 0.07 -0.03 0.06 -0.01 22 1 0.03 0.05 0.03 0.03 0.08 0.02 0.21 0.12 0.03 23 1 0.11 -0.09 0.07 0.44 -0.24 0.26 0.03 -0.10 0.00 24 1 -0.07 0.03 -0.03 -0.06 0.07 0.00 -0.20 0.08 -0.11 25 1 0.11 -0.01 0.09 0.33 -0.13 0.26 -0.31 -0.02 -0.23 26 1 0.00 -0.01 -0.01 -0.01 -0.01 -0.03 0.20 -0.07 0.19 27 1 -0.16 -0.13 -0.02 -0.30 -0.24 0.00 -0.19 -0.16 -0.02 28 1 0.01 0.08 -0.05 0.18 0.28 -0.07 0.33 0.17 0.20 29 1 -0.09 -0.03 -0.01 -0.20 -0.04 0.00 -0.06 0.49 -0.18 30 1 0.02 0.14 -0.07 0.02 0.22 -0.11 -0.03 -0.27 0.13 43 44 45 A A A Frequencies -- 1196.7244 1199.3240 1211.6928 Red. masses -- 1.4091 1.4819 1.5540 Frc consts -- 1.1890 1.2559 1.3443 IR Inten -- 2.2652 2.5570 1.0618 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 0.04 0.01 0.11 0.00 0.03 0.05 2 6 -0.01 0.01 0.00 0.00 0.03 0.00 0.01 -0.01 0.00 3 6 0.00 0.00 -0.01 0.00 -0.02 -0.03 -0.02 0.02 0.00 4 6 0.01 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 -0.01 5 6 -0.03 0.00 -0.01 0.02 0.00 0.00 0.03 -0.05 0.01 6 6 -0.01 0.00 -0.04 -0.02 0.02 -0.11 0.00 -0.01 -0.10 7 1 0.00 0.00 -0.01 0.03 -0.09 -0.06 0.01 -0.02 0.00 8 1 -0.07 -0.12 0.02 -0.11 -0.20 0.03 -0.08 -0.18 0.02 9 1 0.09 0.15 0.01 0.14 0.29 0.02 -0.01 0.00 0.00 10 1 -0.11 0.01 0.22 -0.25 0.03 0.44 -0.07 0.03 0.12 11 1 -0.10 -0.03 0.08 -0.17 -0.05 0.16 -0.01 0.00 0.13 12 1 0.08 0.07 -0.05 -0.08 -0.07 0.07 -0.05 -0.03 0.03 13 1 0.04 0.02 -0.05 -0.05 -0.02 0.01 0.13 0.05 -0.06 14 1 0.10 -0.30 -0.32 0.13 -0.26 -0.39 -0.10 0.28 0.20 15 1 0.03 -0.02 -0.05 0.02 -0.03 -0.06 -0.02 0.05 0.03 16 6 0.00 -0.02 0.00 0.00 0.02 0.00 0.06 -0.03 0.03 17 6 0.02 0.02 0.01 -0.01 -0.02 0.00 -0.05 -0.02 -0.04 18 6 -0.05 0.02 -0.01 0.03 -0.01 0.00 0.02 -0.07 0.01 19 6 0.06 0.00 0.06 -0.04 0.00 -0.04 0.01 0.04 0.01 20 6 -0.08 -0.07 -0.02 0.06 0.05 0.01 -0.05 -0.05 0.04 21 6 0.05 0.04 -0.05 -0.03 -0.04 0.03 0.01 0.09 -0.05 22 1 0.35 0.25 0.09 -0.17 -0.13 -0.05 -0.19 -0.07 -0.02 23 1 -0.21 0.14 -0.15 0.09 -0.08 0.08 0.25 -0.05 0.11 24 1 -0.08 0.03 -0.05 0.02 0.00 0.01 0.40 -0.15 0.24 25 1 0.15 -0.10 0.17 -0.07 0.05 -0.09 -0.14 0.06 -0.09 26 1 0.22 -0.09 0.17 -0.13 0.05 -0.11 -0.04 0.06 0.00 27 1 -0.15 -0.13 -0.05 0.11 0.09 0.03 -0.14 -0.12 -0.03 28 1 -0.23 -0.22 -0.05 0.17 0.16 0.03 -0.21 -0.16 -0.01 29 1 0.04 -0.02 -0.02 -0.03 -0.05 0.03 0.04 0.36 -0.12 30 1 0.00 0.17 -0.07 0.00 -0.13 0.05 -0.01 0.24 -0.09 46 47 48 A A A Frequencies -- 1223.5218 1233.9503 1243.5682 Red. masses -- 1.2375 1.1554 1.3501 Frc consts -- 1.0915 1.0365 1.2301 IR Inten -- 2.3511 4.3431 1.4413 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.04 0.01 0.04 -0.04 -0.04 -0.02 0.08 2 6 -0.01 0.01 0.00 -0.01 0.00 0.01 0.01 0.03 -0.04 3 6 0.00 -0.02 0.00 0.00 0.00 0.02 -0.05 0.01 0.03 4 6 0.03 -0.01 -0.02 0.03 0.02 0.00 0.08 0.02 -0.06 5 6 0.01 0.05 -0.01 -0.01 -0.06 0.02 0.00 -0.02 0.02 6 6 -0.02 0.04 0.09 0.00 -0.03 -0.04 0.01 -0.01 -0.05 7 1 0.02 -0.05 -0.04 0.05 -0.09 -0.11 0.02 -0.08 -0.03 8 1 0.16 0.37 -0.01 0.19 0.42 0.01 -0.16 -0.22 0.05 9 1 0.06 0.10 0.00 0.01 0.10 0.00 0.00 -0.06 -0.02 10 1 -0.03 -0.06 -0.01 -0.26 -0.20 0.20 0.23 0.28 -0.16 11 1 -0.02 -0.01 -0.13 -0.29 -0.09 0.26 0.30 0.09 -0.06 12 1 -0.20 -0.06 0.21 -0.06 0.04 0.10 -0.29 0.06 0.34 13 1 -0.30 -0.14 0.26 0.08 0.02 0.07 -0.11 -0.07 0.34 14 1 0.11 -0.27 -0.24 -0.12 0.27 0.26 -0.03 0.06 0.04 15 1 0.10 -0.25 -0.24 0.14 -0.27 -0.29 0.12 -0.17 -0.26 16 6 0.01 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 0.02 17 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 18 6 0.01 -0.02 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.01 19 6 0.00 0.02 0.01 0.00 0.00 0.00 0.01 0.01 0.00 20 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.01 21 6 0.01 0.02 -0.01 -0.01 0.01 0.00 -0.01 0.03 -0.01 22 1 -0.17 -0.12 -0.06 0.12 0.09 0.03 0.16 0.15 0.07 23 1 0.15 -0.05 0.08 -0.07 0.04 -0.04 -0.05 0.10 -0.07 24 1 0.19 -0.08 0.10 -0.10 0.05 -0.04 -0.09 0.08 0.01 25 1 -0.01 0.01 0.00 0.01 -0.03 0.02 -0.03 -0.01 -0.01 26 1 0.03 -0.01 0.03 -0.01 0.00 -0.02 -0.05 0.03 -0.05 27 1 -0.06 -0.05 -0.02 0.02 0.02 0.01 0.03 0.02 0.02 28 1 -0.13 -0.12 -0.02 0.07 0.07 0.01 0.09 0.10 0.01 29 1 0.02 0.21 -0.07 0.00 -0.13 0.05 0.01 -0.19 0.08 30 1 0.00 0.11 -0.04 0.00 -0.04 0.02 0.00 -0.06 0.02 49 50 51 A A A Frequencies -- 1253.4950 1271.1865 1276.2330 Red. masses -- 1.7341 1.1203 1.1307 Frc consts -- 1.6053 1.0666 1.0850 IR Inten -- 5.9498 38.8045 2.5619 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.02 -0.01 -0.01 0.00 0.00 0.01 0.01 0.01 -0.01 4 6 -0.02 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.03 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 6 6 -0.02 0.03 0.05 0.01 0.00 0.00 -0.01 0.01 0.01 7 1 -0.02 0.05 0.06 -0.02 0.02 -0.06 0.06 -0.08 0.10 8 1 0.07 0.08 -0.04 -0.01 -0.01 0.01 0.00 0.04 0.04 9 1 0.03 0.03 0.01 -0.01 -0.01 0.00 -0.02 0.04 -0.01 10 1 -0.04 -0.09 0.01 0.02 0.03 -0.01 0.00 0.02 0.00 11 1 -0.06 -0.01 -0.09 0.03 0.01 0.01 0.03 0.01 -0.01 12 1 0.08 -0.09 -0.11 0.02 0.04 0.00 0.00 -0.04 -0.01 13 1 -0.06 0.00 -0.13 0.03 0.01 0.01 -0.03 -0.01 -0.03 14 1 0.05 -0.12 -0.11 0.00 -0.01 0.00 0.00 -0.01 -0.01 15 1 -0.07 0.07 0.12 0.06 0.01 -0.05 -0.11 -0.08 0.03 16 6 0.07 -0.04 0.06 0.01 0.06 0.02 0.03 0.04 0.03 17 6 -0.07 -0.02 -0.05 0.01 0.00 0.01 -0.02 0.00 -0.01 18 6 0.02 -0.04 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 19 6 0.10 0.02 0.06 0.03 0.04 0.03 0.00 -0.06 -0.01 20 6 -0.08 -0.07 -0.03 -0.02 -0.01 -0.02 -0.01 -0.02 -0.01 21 6 -0.01 0.12 -0.03 0.02 0.01 0.00 -0.01 0.03 -0.01 22 1 0.03 0.06 0.01 -0.03 -0.03 -0.01 0.06 0.06 0.02 23 1 0.04 0.18 -0.07 -0.26 -0.47 0.17 -0.22 -0.29 0.09 24 1 0.00 0.08 0.13 0.16 -0.36 -0.41 0.07 -0.22 -0.30 25 1 -0.35 0.04 -0.23 -0.25 -0.28 0.05 0.28 0.44 -0.17 26 1 -0.25 0.10 -0.26 0.06 -0.22 -0.29 -0.18 0.37 0.37 27 1 0.06 0.04 -0.02 -0.01 0.03 0.11 -0.04 -0.03 0.03 28 1 0.29 0.33 0.04 0.12 -0.02 0.07 0.04 -0.01 0.01 29 1 0.00 -0.42 0.17 -0.10 -0.03 -0.04 0.09 -0.05 0.08 30 1 0.03 -0.08 0.01 -0.07 0.06 0.06 0.07 -0.02 -0.07 52 53 54 A A A Frequencies -- 1282.8170 1286.4615 1287.7263 Red. masses -- 1.1006 1.1122 1.0955 Frc consts -- 1.0671 1.0845 1.0703 IR Inten -- 26.0952 26.7022 25.2112 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.04 -0.03 -0.03 0.05 -0.04 -0.03 -0.01 0.00 0.00 3 6 0.02 0.06 -0.03 -0.01 -0.04 0.03 0.00 0.00 0.01 4 6 0.00 -0.01 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 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 0.24 -0.34 0.32 -0.16 0.22 -0.32 -0.02 0.03 -0.05 8 1 -0.16 0.12 0.38 -0.22 0.09 0.49 0.03 0.00 -0.06 9 1 -0.34 0.24 -0.10 -0.46 0.23 -0.13 0.06 -0.02 0.02 10 1 0.03 0.01 -0.03 0.00 0.05 0.02 0.00 0.04 0.01 11 1 0.04 0.02 -0.03 0.07 0.01 0.04 0.04 0.00 0.02 12 1 0.02 -0.01 -0.03 0.04 0.06 -0.02 0.01 -0.02 -0.01 13 1 0.01 0.01 -0.05 0.06 0.02 0.01 -0.01 0.00 -0.03 14 1 0.01 0.00 -0.01 0.01 -0.03 -0.02 0.00 0.00 0.00 15 1 -0.39 -0.35 0.10 0.34 0.22 -0.14 0.05 0.02 -0.03 16 6 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.01 0.00 0.01 -0.02 0.01 0.00 -0.01 0.00 20 6 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.01 -0.03 0.05 21 6 0.01 -0.01 0.00 0.01 0.00 0.00 0.06 0.00 -0.01 22 1 0.01 0.01 0.01 -0.06 -0.06 -0.02 0.01 0.01 0.00 23 1 0.03 0.03 -0.01 0.03 0.02 0.00 -0.01 -0.05 0.02 24 1 0.00 0.02 0.03 0.01 0.00 0.03 0.03 -0.04 -0.03 25 1 -0.06 -0.09 0.03 0.03 0.08 -0.05 0.06 0.08 -0.02 26 1 0.03 -0.08 -0.09 -0.04 0.07 0.06 -0.02 0.06 0.08 27 1 0.02 0.00 -0.05 0.02 0.02 0.00 0.17 -0.03 -0.45 28 1 -0.03 0.03 -0.02 0.04 0.03 0.01 -0.23 0.36 -0.21 29 1 -0.08 0.00 -0.05 0.00 0.00 0.00 -0.42 -0.11 -0.23 30 1 -0.06 0.02 0.06 0.01 0.01 -0.01 -0.33 0.10 0.35 55 56 57 A A A Frequencies -- 1291.8970 1292.2100 1298.0839 Red. masses -- 1.2006 1.2899 1.2896 Frc consts -- 1.1806 1.2690 1.2803 IR Inten -- 3.2740 14.6602 38.0009 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.02 0.00 0.00 0.00 -0.03 -0.02 0.00 2 6 0.02 0.05 0.02 0.00 -0.02 -0.01 -0.02 -0.03 0.00 3 6 0.01 -0.06 -0.05 0.00 0.00 0.01 0.01 0.04 0.01 4 6 -0.01 -0.02 -0.05 0.00 0.01 0.01 -0.04 -0.04 0.01 5 6 0.00 0.01 0.00 0.02 0.00 0.00 -0.04 -0.01 -0.01 6 6 0.00 -0.01 0.02 -0.01 0.01 0.00 0.02 0.00 -0.01 7 1 -0.04 0.08 0.18 -0.03 0.05 -0.04 0.07 -0.10 -0.06 8 1 -0.09 -0.15 0.06 -0.01 0.04 0.06 0.11 0.11 -0.12 9 1 -0.15 -0.08 -0.02 -0.04 0.05 -0.01 0.17 0.05 0.03 10 1 -0.04 -0.28 -0.02 0.00 0.04 0.01 0.01 0.31 0.07 11 1 -0.32 -0.06 -0.07 0.05 0.01 0.01 0.29 0.03 0.16 12 1 -0.10 0.46 0.17 0.00 -0.24 -0.05 0.11 0.35 -0.03 13 1 0.23 -0.02 0.49 -0.16 -0.01 -0.17 0.32 0.06 0.08 14 1 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 -0.03 15 1 -0.11 0.13 0.18 0.05 0.05 -0.01 -0.02 -0.14 -0.08 16 6 0.02 0.00 0.02 0.04 0.01 0.03 -0.03 -0.01 -0.02 17 6 -0.01 0.00 0.00 -0.02 0.00 -0.02 0.04 0.02 0.03 18 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.04 -0.02 19 6 -0.01 0.01 -0.01 -0.04 0.04 -0.02 0.04 -0.02 0.02 20 6 0.00 -0.02 0.02 0.07 -0.01 0.07 -0.05 -0.04 0.01 21 6 -0.01 0.02 -0.01 -0.08 0.02 -0.02 -0.01 0.00 0.02 22 1 -0.06 -0.05 -0.03 0.04 0.04 0.02 -0.24 -0.21 -0.08 23 1 -0.05 -0.03 0.01 -0.15 -0.07 0.00 0.03 0.00 0.01 24 1 -0.01 -0.03 -0.06 -0.07 -0.03 -0.15 0.02 -0.02 0.02 25 1 0.03 -0.03 0.04 -0.02 -0.17 0.12 -0.03 0.01 -0.03 26 1 0.06 -0.03 0.03 0.13 -0.15 -0.07 0.03 0.00 0.04 27 1 0.04 -0.02 -0.13 0.00 -0.15 -0.37 0.16 0.06 -0.20 28 1 -0.08 0.13 -0.07 -0.35 0.22 -0.22 0.03 0.27 -0.05 29 1 0.07 -0.04 0.06 0.36 0.00 0.23 0.20 0.09 0.11 30 1 0.04 -0.06 -0.03 0.21 -0.21 -0.20 0.20 -0.01 -0.21 58 59 60 A A A Frequencies -- 1303.9458 1305.4451 1316.3414 Red. masses -- 1.3640 1.3914 1.5134 Frc consts -- 1.3664 1.3971 1.5451 IR Inten -- 23.6533 7.7210 6.4596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.06 0.00 0.01 0.02 -0.03 0.03 0.11 2 6 -0.03 -0.05 0.02 0.01 0.02 -0.01 -0.02 -0.06 -0.02 3 6 0.03 -0.03 -0.04 -0.02 0.02 0.02 0.01 0.04 0.03 4 6 -0.03 -0.02 -0.02 0.01 0.01 0.01 -0.07 -0.07 0.02 5 6 0.04 0.01 0.00 -0.01 -0.01 0.00 0.02 0.00 -0.02 6 6 -0.02 0.02 0.01 0.01 0.00 -0.01 0.00 0.02 -0.03 7 1 -0.07 0.16 0.14 0.05 -0.10 -0.07 0.02 -0.06 -0.22 8 1 0.10 0.18 -0.02 -0.04 -0.09 0.00 0.09 0.19 -0.03 9 1 0.06 0.18 0.01 -0.02 -0.10 0.00 0.19 0.22 0.02 10 1 -0.10 0.43 0.22 0.04 -0.10 -0.07 0.17 -0.26 -0.26 11 1 0.34 0.00 0.32 -0.09 0.00 -0.09 -0.04 0.10 -0.41 12 1 -0.04 0.15 0.05 0.03 -0.13 -0.05 0.11 0.29 -0.06 13 1 0.11 0.00 0.16 -0.07 0.00 -0.14 0.32 0.06 0.01 14 1 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.05 15 1 -0.08 0.13 0.17 0.03 -0.09 -0.09 0.09 -0.08 -0.13 16 6 0.05 -0.02 0.04 0.05 -0.06 0.05 0.03 -0.01 0.02 17 6 -0.03 0.00 -0.02 0.02 0.03 0.01 -0.02 0.00 -0.01 18 6 0.01 -0.02 0.02 0.01 0.04 -0.02 0.04 -0.02 0.01 19 6 -0.06 0.03 -0.03 -0.05 0.02 -0.05 -0.02 0.00 0.00 20 6 0.05 0.02 0.00 -0.02 -0.06 0.00 0.06 0.05 0.01 21 6 0.00 0.04 -0.03 0.00 0.09 -0.04 -0.02 0.02 -0.02 22 1 -0.02 0.01 0.00 -0.49 -0.37 -0.17 0.02 0.02 0.01 23 1 -0.07 0.06 -0.05 -0.10 0.08 -0.07 -0.06 0.02 -0.03 24 1 -0.07 0.03 -0.04 -0.10 0.00 -0.07 -0.06 0.02 -0.03 25 1 0.07 -0.05 0.08 0.21 -0.07 0.16 -0.04 0.03 -0.04 26 1 0.08 -0.06 0.02 0.30 -0.11 0.26 -0.10 0.02 -0.09 27 1 -0.15 -0.07 0.19 0.02 0.05 0.18 -0.21 -0.15 0.01 28 1 -0.02 -0.21 0.04 0.14 0.00 0.06 -0.15 -0.18 -0.02 29 1 -0.13 -0.18 -0.03 -0.08 -0.22 0.02 -0.05 -0.09 -0.01 30 1 -0.15 -0.08 0.19 -0.07 -0.09 0.12 -0.08 -0.08 0.10 61 62 63 A A A Frequencies -- 1328.7600 1336.7805 1350.9023 Red. masses -- 1.5229 1.6171 2.1750 Frc consts -- 1.5842 1.7026 2.3386 IR Inten -- 8.7370 16.0254 9.9777 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.09 0.00 0.00 0.00 -0.02 0.02 0.04 2 6 0.04 0.09 0.00 0.00 0.00 0.00 -0.02 -0.04 0.01 3 6 -0.03 0.04 0.05 0.00 0.01 0.01 0.02 -0.05 -0.05 4 6 -0.02 -0.03 0.01 -0.01 -0.01 0.00 0.10 0.09 -0.01 5 6 -0.03 0.02 -0.01 0.01 0.01 0.00 -0.11 -0.03 0.01 6 6 -0.01 0.01 0.05 0.01 -0.01 0.00 0.05 -0.06 -0.05 7 1 0.12 -0.26 -0.19 0.01 -0.02 -0.03 -0.08 0.20 0.27 8 1 -0.13 -0.30 -0.02 0.00 -0.01 -0.01 0.05 0.13 0.02 9 1 -0.17 -0.40 -0.02 0.00 -0.01 0.00 0.06 0.20 0.01 10 1 -0.11 0.12 0.15 0.00 -0.01 0.00 0.05 -0.02 -0.07 11 1 -0.03 -0.08 0.22 -0.01 0.00 0.01 0.02 0.02 0.01 12 1 0.08 0.10 -0.05 0.01 0.01 -0.01 -0.05 -0.12 0.05 13 1 0.09 0.02 -0.06 0.00 0.00 -0.01 -0.21 -0.02 0.06 14 1 0.03 -0.07 -0.04 0.00 0.01 0.02 -0.01 0.02 0.05 15 1 0.05 -0.19 -0.19 0.01 -0.02 -0.02 -0.06 0.13 0.15 16 6 0.02 -0.02 0.02 -0.16 0.02 -0.09 -0.02 -0.03 0.00 17 6 -0.01 0.01 0.00 0.04 -0.01 0.04 0.06 0.04 0.04 18 6 0.02 0.01 -0.01 0.00 0.01 0.00 -0.05 0.09 -0.06 19 6 0.03 -0.04 0.04 -0.02 0.01 -0.02 0.09 -0.11 0.08 20 6 0.06 0.07 0.01 0.02 -0.02 0.02 0.05 0.06 0.00 21 6 -0.02 0.01 -0.02 0.03 0.12 -0.03 -0.02 0.03 -0.02 22 1 -0.05 -0.06 -0.04 0.20 0.11 0.07 -0.32 -0.27 -0.12 23 1 -0.03 0.03 -0.02 0.27 -0.11 0.16 -0.02 0.03 -0.02 24 1 -0.05 0.02 -0.02 0.43 -0.21 0.23 -0.04 -0.01 -0.02 25 1 -0.11 0.07 -0.11 0.06 -0.02 0.05 -0.13 0.07 -0.13 26 1 -0.18 0.05 -0.16 0.07 -0.03 0.06 -0.22 0.05 -0.17 27 1 -0.27 -0.22 -0.06 -0.07 -0.06 0.05 -0.30 -0.27 -0.13 28 1 -0.19 -0.19 -0.04 -0.02 -0.04 -0.01 -0.19 -0.15 -0.05 29 1 -0.02 -0.08 0.00 0.03 -0.35 0.14 0.00 -0.10 0.03 30 1 -0.06 -0.09 0.08 0.08 -0.53 0.15 -0.02 -0.15 0.07 64 65 66 A A A Frequencies -- 1418.9205 1523.4954 1639.3542 Red. masses -- 6.6160 7.4251 9.9576 Frc consts -- 7.8481 10.1540 15.7670 IR Inten -- 2.8019 13.7413 17.1194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.02 0.01 0.02 0.01 0.01 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 -0.01 0.01 0.02 -0.01 0.01 0.02 4 6 -0.02 -0.08 0.04 -0.06 -0.08 -0.02 -0.13 -0.10 -0.03 5 6 -0.16 0.46 0.02 0.20 0.23 0.03 0.54 0.12 0.08 6 6 0.16 -0.40 -0.10 -0.01 -0.17 -0.04 0.01 -0.06 -0.03 7 1 0.01 -0.03 -0.05 0.01 -0.04 -0.08 0.00 -0.04 -0.08 8 1 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 0.05 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 10 1 0.05 0.00 -0.09 -0.02 -0.02 0.02 0.01 -0.02 0.00 11 1 -0.03 -0.07 0.35 -0.03 -0.02 0.10 -0.01 0.00 0.01 12 1 0.11 0.12 -0.07 -0.05 -0.03 0.04 -0.13 -0.14 0.07 13 1 -0.31 -0.11 0.04 -0.09 -0.05 0.02 -0.01 -0.04 -0.01 14 1 0.28 0.08 0.11 0.03 0.07 0.11 0.02 0.11 0.11 15 1 0.02 -0.03 -0.04 0.01 -0.02 -0.02 0.00 -0.01 0.00 16 6 0.04 0.02 0.03 -0.04 -0.05 -0.02 0.04 0.04 0.02 17 6 -0.16 -0.09 -0.03 0.28 0.35 0.01 -0.14 -0.26 0.00 18 6 0.17 0.04 0.00 -0.31 -0.38 0.03 -0.41 0.40 -0.17 19 6 -0.02 0.01 -0.02 0.02 0.05 0.01 0.09 -0.12 0.06 20 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.18 -0.03 -0.09 -0.36 0.06 -0.02 -0.15 -0.12 0.08 23 1 0.05 0.00 0.02 -0.13 0.02 -0.05 0.05 0.00 0.02 24 1 0.06 0.01 0.07 -0.19 0.01 -0.21 0.11 0.00 0.11 25 1 0.06 -0.01 0.02 -0.11 0.06 -0.08 0.02 -0.10 0.11 26 1 0.14 -0.05 0.10 -0.25 0.15 -0.13 0.06 -0.07 -0.02 27 1 0.02 0.03 0.01 0.03 0.02 0.02 -0.03 -0.06 -0.04 28 1 0.03 0.01 0.01 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 29 1 -0.01 0.03 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 30 1 -0.02 0.09 -0.01 0.01 -0.07 0.01 -0.01 0.03 0.00 67 68 69 A A A Frequencies -- 2662.5724 2665.5226 2667.1661 Red. masses -- 1.0778 1.0794 1.0796 Frc consts -- 4.5020 4.5186 4.5251 IR Inten -- 4.1724 6.0303 17.3394 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.01 -0.05 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.05 0.00 0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.01 -0.01 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 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 -0.36 -0.21 0.05 0.00 0.00 0.00 8 1 0.01 0.00 0.01 0.42 -0.19 0.22 0.01 -0.01 0.01 9 1 0.00 0.00 0.01 -0.10 0.03 0.41 0.00 0.00 0.01 10 1 -0.01 0.00 -0.01 -0.16 0.04 -0.13 -0.01 0.00 -0.01 11 1 0.00 0.01 0.00 -0.03 0.14 0.03 0.00 0.01 0.00 12 1 0.00 0.00 0.00 0.13 -0.03 0.13 0.01 0.00 0.01 13 1 0.00 0.00 0.00 0.03 -0.12 -0.02 0.00 -0.01 0.00 14 1 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 -0.29 0.23 -0.34 0.00 0.00 0.00 16 6 0.04 0.01 -0.05 0.00 0.00 0.00 -0.01 0.00 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 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.00 0.04 20 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.03 -0.03 -0.02 21 6 0.00 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.01 22 1 -0.01 0.05 -0.05 0.00 0.00 0.00 0.01 -0.02 0.02 23 1 -0.19 0.30 0.54 0.00 -0.01 -0.01 0.07 -0.11 -0.20 24 1 -0.26 -0.36 0.21 0.00 0.01 0.00 0.11 0.14 -0.08 25 1 0.04 -0.05 -0.07 -0.01 0.01 0.02 0.23 -0.30 -0.42 26 1 0.04 0.05 -0.03 -0.01 -0.01 0.01 0.27 0.32 -0.18 27 1 -0.07 0.10 -0.04 0.00 0.00 0.00 -0.22 0.29 -0.11 28 1 -0.08 0.04 0.16 0.00 0.00 0.00 -0.20 0.11 0.41 29 1 0.21 -0.11 -0.33 -0.01 0.00 0.01 0.03 -0.02 -0.05 30 1 -0.23 -0.08 -0.19 0.01 0.00 0.00 -0.03 -0.01 -0.02 70 71 72 A A A Frequencies -- 2675.2432 2677.1615 2684.9024 Red. masses -- 1.0835 1.0861 1.0873 Frc consts -- 4.5688 4.5865 4.6182 IR Inten -- 8.8996 11.0971 6.5502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 0.00 0.00 0.00 0.04 -0.04 0.02 2 6 0.02 -0.01 0.04 0.00 0.00 0.00 0.01 -0.01 0.03 3 6 0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.02 0.03 -0.01 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 -0.32 -0.19 0.04 0.01 0.01 0.00 0.01 0.00 0.00 8 1 -0.27 0.13 -0.14 0.00 0.00 0.00 -0.21 0.09 -0.10 9 1 0.08 -0.02 -0.31 0.00 0.00 0.00 0.08 -0.02 -0.31 10 1 0.32 -0.07 0.27 -0.01 0.00 -0.01 -0.37 0.08 -0.31 11 1 0.06 -0.33 -0.07 0.00 0.01 0.00 -0.09 0.45 0.09 12 1 0.24 -0.05 0.24 -0.02 0.00 -0.02 0.23 -0.05 0.23 13 1 0.06 -0.26 -0.04 0.00 0.02 0.00 0.07 -0.29 -0.05 14 1 -0.04 0.04 -0.05 0.00 0.00 0.00 0.05 -0.05 0.06 15 1 -0.22 0.18 -0.25 0.01 -0.01 0.01 0.00 0.00 0.01 16 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.00 0.00 -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 0.03 0.00 -0.03 0.01 0.00 -0.01 20 6 0.00 0.00 0.00 0.02 -0.02 -0.01 0.01 -0.02 -0.01 21 6 0.00 0.00 0.00 0.01 0.02 0.05 0.00 -0.01 -0.02 22 1 0.00 -0.01 0.01 0.01 -0.03 0.03 0.00 0.02 -0.02 23 1 0.00 0.00 -0.01 0.09 -0.14 -0.24 -0.01 0.03 0.04 24 1 0.00 0.01 0.00 0.16 0.21 -0.12 -0.03 -0.05 0.03 25 1 0.00 0.00 0.00 -0.15 0.21 0.29 -0.05 0.06 0.09 26 1 0.00 0.00 0.00 -0.22 -0.26 0.15 -0.08 -0.09 0.05 27 1 -0.01 0.01 0.00 -0.14 0.18 -0.07 -0.12 0.15 -0.05 28 1 -0.01 0.00 0.01 -0.11 0.07 0.23 -0.07 0.04 0.14 29 1 0.01 -0.01 -0.02 0.24 -0.13 -0.36 -0.08 0.04 0.11 30 1 -0.02 -0.01 -0.01 -0.33 -0.11 -0.28 0.13 0.05 0.11 73 74 75 A A A Frequencies -- 2685.6578 2689.8561 2736.3939 Red. masses -- 1.0890 1.0900 1.0686 Frc consts -- 4.6280 4.6465 4.7144 IR Inten -- 66.1656 69.7565 137.9858 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 2 6 0.00 0.00 0.01 0.01 0.00 0.03 0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.04 0.00 0.02 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.04 -0.04 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 0.01 -0.01 0.01 7 1 0.03 0.02 0.00 -0.37 -0.21 0.04 -0.06 -0.03 0.00 8 1 -0.07 0.03 -0.03 -0.18 0.08 -0.09 -0.08 0.04 -0.05 9 1 0.02 -0.01 -0.10 0.07 -0.02 -0.31 -0.02 0.00 0.12 10 1 -0.15 0.03 -0.13 -0.14 0.03 -0.12 0.06 -0.02 0.05 11 1 -0.04 0.18 0.04 -0.04 0.19 0.04 -0.04 0.17 0.03 12 1 0.13 -0.03 0.13 -0.34 0.06 -0.35 0.00 0.00 0.00 13 1 0.04 -0.16 -0.03 -0.12 0.47 0.08 0.00 -0.01 0.00 14 1 0.02 -0.02 0.02 0.03 -0.03 0.04 -0.13 0.12 -0.17 15 1 0.01 -0.01 0.02 -0.17 0.14 -0.21 0.03 -0.02 0.03 16 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.05 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.02 0.02 0.00 0.00 0.00 0.20 -0.56 0.68 23 1 0.04 -0.07 -0.11 0.00 0.00 -0.01 0.03 -0.03 -0.07 24 1 0.09 0.12 -0.07 0.01 0.01 -0.01 -0.12 -0.15 0.10 25 1 0.09 -0.13 -0.18 0.01 -0.02 -0.02 0.01 -0.01 -0.02 26 1 0.17 0.19 -0.11 0.02 0.02 -0.01 -0.02 -0.03 0.02 27 1 0.29 -0.37 0.13 0.03 -0.03 0.01 0.00 -0.01 0.00 28 1 0.16 -0.09 -0.34 0.01 -0.01 -0.03 -0.01 0.00 0.01 29 1 0.17 -0.09 -0.25 0.01 0.00 -0.01 0.00 0.00 0.01 30 1 -0.30 -0.11 -0.26 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 76 77 78 A A A Frequencies -- 2738.7417 2739.6236 2741.4805 Red. masses -- 1.0497 1.0451 1.0510 Frc consts -- 4.6390 4.6216 4.6541 IR Inten -- 29.4576 21.1138 33.8111 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.04 -0.02 -0.02 3 6 0.00 0.00 0.00 -0.01 -0.03 0.03 0.00 -0.03 0.02 4 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 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 0.02 0.01 0.00 0.54 0.28 -0.04 0.30 0.15 -0.02 8 1 0.01 -0.01 0.01 0.26 -0.12 0.16 -0.48 0.22 -0.29 9 1 0.00 0.00 -0.02 0.07 -0.02 -0.40 -0.10 0.02 0.54 10 1 0.00 0.00 0.00 0.04 -0.01 0.03 0.01 -0.01 0.01 11 1 0.00 -0.01 0.00 -0.01 0.04 0.01 -0.02 0.11 0.02 12 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.02 -0.01 0.02 13 1 0.00 0.00 0.00 -0.02 0.06 0.01 -0.03 0.10 0.01 14 1 0.01 -0.01 0.02 -0.05 0.05 -0.07 0.02 -0.01 0.02 15 1 -0.01 0.01 -0.01 -0.35 0.24 -0.36 -0.25 0.18 -0.27 16 6 -0.02 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.06 -0.15 0.18 0.02 -0.06 0.08 -0.02 0.06 -0.08 23 1 -0.20 0.25 0.53 0.01 -0.01 -0.02 -0.01 0.01 0.02 24 1 0.39 0.50 -0.34 -0.02 -0.03 0.02 0.02 0.03 -0.02 25 1 -0.03 0.03 0.05 0.03 -0.03 -0.05 0.01 -0.01 -0.01 26 1 0.05 0.05 -0.04 -0.05 -0.05 0.03 -0.01 -0.01 0.00 27 1 -0.03 0.04 -0.01 0.03 -0.04 0.01 -0.02 0.02 -0.01 28 1 0.02 -0.01 -0.03 -0.02 0.01 0.04 0.01 -0.01 -0.02 29 1 0.02 -0.01 -0.04 0.01 -0.01 -0.02 -0.02 0.01 0.03 30 1 0.09 0.03 0.09 0.01 0.01 0.01 -0.03 -0.01 -0.03 79 80 81 A A A Frequencies -- 2742.5843 2743.0260 2746.2659 Red. masses -- 1.0442 1.0488 1.0545 Frc consts -- 4.6276 4.6495 4.6858 IR Inten -- 58.3081 22.6335 48.6219 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.02 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.02 -0.02 0.02 7 1 0.03 0.02 0.00 0.04 0.02 0.00 -0.08 -0.04 0.00 8 1 0.06 -0.03 0.04 -0.01 0.01 -0.01 0.04 -0.02 0.02 9 1 0.01 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.07 -0.02 0.05 0.03 -0.01 0.02 0.33 -0.10 0.27 11 1 -0.03 0.11 0.02 -0.01 0.05 0.01 -0.14 0.55 0.09 12 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.10 -0.03 0.10 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.15 0.02 14 1 -0.08 0.08 -0.11 -0.03 0.03 -0.04 -0.26 0.26 -0.36 15 1 -0.02 0.01 -0.02 -0.03 0.02 -0.03 0.07 -0.05 0.07 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.00 -0.03 0.00 -0.01 -0.05 -0.01 0.00 0.01 0.00 20 6 0.01 -0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 21 6 0.03 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 22 1 -0.01 0.02 -0.02 0.00 0.01 -0.01 -0.06 0.17 -0.20 23 1 0.00 0.01 0.01 0.04 -0.05 -0.10 -0.02 0.02 0.04 24 1 -0.01 -0.02 0.01 -0.05 -0.06 0.04 0.05 0.07 -0.04 25 1 -0.13 0.14 0.22 -0.24 0.26 0.41 0.05 -0.05 -0.08 26 1 0.23 0.24 -0.16 0.37 0.39 -0.26 -0.08 -0.08 0.06 27 1 -0.31 0.39 -0.11 0.07 -0.10 0.03 0.04 -0.05 0.01 28 1 0.19 -0.12 -0.35 -0.06 0.04 0.11 -0.02 0.01 0.03 29 1 -0.16 0.10 0.29 0.17 -0.11 -0.30 0.04 -0.02 -0.07 30 1 -0.28 -0.11 -0.27 0.26 0.10 0.25 0.06 0.03 0.06 82 83 84 A A A Frequencies -- 2746.8395 2751.5509 2756.2840 Red. masses -- 1.0548 1.0487 1.0666 Frc consts -- 4.6893 4.6782 4.7743 IR Inten -- 28.2350 21.0498 83.4059 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 -0.02 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.04 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.07 -0.03 0.04 9 1 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.02 10 1 0.02 -0.01 0.02 -0.14 0.04 -0.12 0.35 -0.10 0.28 11 1 -0.01 0.03 0.01 0.05 -0.20 -0.03 -0.09 0.34 0.05 12 1 0.00 0.00 0.00 0.45 -0.13 0.44 0.10 -0.03 0.09 13 1 0.00 -0.01 0.00 -0.19 0.67 0.08 -0.04 0.12 0.01 14 1 -0.03 0.03 -0.04 -0.02 0.02 -0.03 0.39 -0.39 0.54 15 1 0.01 0.00 0.01 0.04 -0.03 0.04 0.02 -0.01 0.02 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 -0.01 0.01 -0.03 0.04 0.02 -0.07 0.08 23 1 -0.03 0.04 0.08 0.00 0.00 -0.01 0.01 -0.01 -0.02 24 1 0.03 0.03 -0.02 -0.01 -0.01 0.01 -0.02 -0.03 0.02 25 1 -0.09 0.10 0.16 -0.01 0.02 0.03 -0.01 0.01 0.02 26 1 0.09 0.10 -0.07 0.02 0.02 -0.02 0.02 0.02 -0.01 27 1 0.28 -0.35 0.09 -0.01 0.01 0.00 0.00 0.00 0.00 28 1 -0.25 0.15 0.47 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.23 0.14 0.40 -0.01 0.00 0.01 -0.01 0.01 0.02 30 1 -0.27 -0.11 -0.27 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 ------------------- - 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 -- 1034.778612735.735443076.11045 X 1.00000 0.00164 0.00046 Y -0.00164 1.00000 -0.00128 Z -0.00046 0.00128 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08370 0.03166 0.02816 Rotational constants (GHZ): 1.74408 0.65969 0.58670 1 imaginary frequencies ignored. Zero-point vibrational energy 662538.0 (Joules/Mol) 158.35039 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.92 133.99 180.38 230.27 328.31 (Kelvin) 346.28 386.31 465.52 550.81 590.56 660.49 681.41 708.19 789.27 871.48 975.19 1054.85 1144.31 1174.84 1207.75 1217.65 1291.32 1310.46 1316.89 1340.70 1345.75 1386.79 1431.38 1470.01 1487.49 1509.07 1530.96 1559.88 1577.78 1607.92 1617.88 1647.78 1672.72 1674.74 1687.61 1692.05 1721.82 1725.56 1743.35 1760.37 1775.38 1789.22 1803.50 1828.95 1836.21 1845.69 1850.93 1852.75 1858.75 1859.20 1867.65 1876.08 1878.24 1893.92 1911.79 1923.33 1943.64 2041.51 2191.97 2358.66 3830.84 3835.09 3837.45 3849.07 3851.83 3862.97 3864.06 3870.10 3937.06 3940.43 3941.70 3944.37 3945.96 3946.60 3951.26 3952.08 3958.86 3965.67 Zero-point correction= 0.252347 (Hartree/Particle) Thermal correction to Energy= 0.263064 Thermal correction to Enthalpy= 0.264009 Thermal correction to Gibbs Free Energy= 0.216184 Sum of electronic and zero-point Energies= 0.340277 Sum of electronic and thermal Energies= 0.350994 Sum of electronic and thermal Enthalpies= 0.351938 Sum of electronic and thermal Free Energies= 0.304114 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 165.075 44.153 100.655 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.544 Vibrational 163.298 38.191 28.952 Vibration 1 0.597 1.973 4.399 Vibration 2 0.602 1.954 3.593 Vibration 3 0.610 1.928 3.016 Vibration 4 0.622 1.891 2.549 Vibration 5 0.651 1.798 1.893 Vibration 6 0.658 1.778 1.798 Vibration 7 0.673 1.731 1.606 Vibration 8 0.708 1.628 1.292 Vibration 9 0.752 1.507 1.028 Vibration 10 0.775 1.448 0.925 Vibration 11 0.817 1.341 0.769 Vibration 12 0.830 1.309 0.728 Vibration 13 0.848 1.267 0.678 Vibration 14 0.904 1.143 0.547 Vibration 15 0.964 1.020 0.440 Q Log10(Q) Ln(Q) Total Bot 0.365082D-99 -99.437609 -228.963557 Total V=0 0.430424D+17 16.633896 38.300962 Vib (Bot) 0.425881-113 -113.370711 -261.045710 Vib (Bot) 1 0.334044D+01 0.523803 1.206101 Vib (Bot) 2 0.220656D+01 0.343715 0.791433 Vib (Bot) 3 0.162795D+01 0.211642 0.487324 Vib (Bot) 4 0.126314D+01 0.101453 0.233603 Vib (Bot) 5 0.863816D+00 -0.063579 -0.146395 Vib (Bot) 6 0.814461D+00 -0.089130 -0.205229 Vib (Bot) 7 0.720334D+00 -0.142466 -0.328040 Vib (Bot) 8 0.579758D+00 -0.236754 -0.545145 Vib (Bot) 9 0.471342D+00 -0.326664 -0.752171 Vib (Bot) 10 0.430882D+00 -0.365642 -0.841921 Vib (Bot) 11 0.370800D+00 -0.430860 -0.992092 Vib (Bot) 12 0.355067D+00 -0.449690 -1.035449 Vib (Bot) 13 0.336205D+00 -0.473395 -1.090033 Vib (Bot) 14 0.286468D+00 -0.542925 -1.250130 Vib (Bot) 15 0.245071D+00 -0.610707 -1.406206 Vib (V=0) 0.502105D+03 2.700794 6.218809 Vib (V=0) 1 0.387765D+01 0.588568 1.355229 Vib (V=0) 2 0.276250D+01 0.441302 1.016135 Vib (V=0) 3 0.220301D+01 0.343016 0.789823 Vib (V=0) 4 0.185850D+01 0.269163 0.619771 Vib (V=0) 5 0.149809D+01 0.175537 0.404189 Vib (V=0) 6 0.145569D+01 0.163069 0.375481 Vib (V=0) 7 0.137686D+01 0.138889 0.319805 Vib (V=0) 8 0.126558D+01 0.102291 0.235534 Vib (V=0) 9 0.118714D+01 0.074502 0.171548 Vib (V=0) 10 0.116004D+01 0.064475 0.148459 Vib (V=0) 11 0.112249D+01 0.050182 0.115549 Vib (V=0) 12 0.111325D+01 0.046592 0.107281 Vib (V=0) 13 0.110252D+01 0.042388 0.097601 Vib (V=0) 14 0.107625D+01 0.031913 0.073482 Vib (V=0) 15 0.105683D+01 0.024005 0.055274 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.105635D+07 6.023808 13.870331 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007642 -0.000001652 0.000004433 2 6 0.000002338 0.000000201 0.000000037 3 6 0.000002457 0.000000003 -0.000001829 4 6 -0.000009270 0.000002987 -0.000001834 5 6 0.000014724 -0.000025656 0.000017130 6 6 0.000024222 0.000019296 0.000000565 7 1 0.000000074 -0.000000088 0.000000021 8 1 -0.000000764 0.000000541 0.000000655 9 1 -0.000000001 -0.000000330 0.000000186 10 1 0.000001058 0.000002657 -0.000000256 11 1 -0.000001827 -0.000000417 -0.000000436 12 1 0.000000844 -0.000000457 -0.000000599 13 1 -0.000004670 -0.000001376 0.000000011 14 1 0.000002111 0.000003401 -0.000002134 15 1 0.000000205 0.000000321 -0.000000538 16 6 -0.000002070 0.000006527 0.000004534 17 6 -0.000024996 0.000010425 -0.000010906 18 6 -0.000013619 -0.000008423 0.000004186 19 6 0.000005125 -0.000004792 -0.000009552 20 6 0.000000522 -0.000001028 0.000005473 21 6 -0.000001813 0.000002610 -0.000000559 22 1 0.000012250 -0.000003314 -0.000008295 23 1 -0.000002239 -0.000002950 0.000001664 24 1 -0.000000613 0.000001652 0.000002121 25 1 0.000002946 0.000002053 0.000000291 26 1 0.000001773 -0.000001470 -0.000000294 27 1 0.000000345 0.000000744 0.000000613 28 1 -0.000001352 -0.000000021 -0.000000725 29 1 -0.000002712 -0.000001337 -0.000001570 30 1 0.000002598 -0.000000106 -0.000002392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025656 RMS 0.000006714 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047096 RMS 0.000007503 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.20479 0.00147 0.00227 0.00323 0.00449 Eigenvalues --- 0.00830 0.01063 0.01327 0.01444 0.02036 Eigenvalues --- 0.02116 0.02538 0.02888 0.03053 0.03062 Eigenvalues --- 0.03076 0.03116 0.03263 0.03416 0.03440 Eigenvalues --- 0.03479 0.03574 0.03805 0.04090 0.04364 Eigenvalues --- 0.04477 0.05098 0.05541 0.05952 0.06002 Eigenvalues --- 0.06300 0.06406 0.06658 0.06856 0.06880 Eigenvalues --- 0.06971 0.07245 0.07273 0.07466 0.07513 Eigenvalues --- 0.07986 0.09165 0.09504 0.09522 0.09649 Eigenvalues --- 0.10789 0.11445 0.13443 0.14190 0.15042 Eigenvalues --- 0.15712 0.16215 0.17334 0.24104 0.24202 Eigenvalues --- 0.24529 0.24891 0.25329 0.25357 0.25374 Eigenvalues --- 0.25421 0.25451 0.25484 0.25587 0.25657 Eigenvalues --- 0.26194 0.26442 0.26946 0.26954 0.27458 Eigenvalues --- 0.27571 0.28904 0.31789 0.32458 0.34728 Eigenvalues --- 0.35659 0.36173 0.37052 0.39107 0.41952 Eigenvalues --- 0.43737 0.44541 0.53447 0.68079 Eigenvectors required to have negative eigenvalues: A27 A40 A26 A41 R15 1 0.43690 0.37481 -0.33361 -0.28292 0.26091 D42 R21 D65 R14 D66 1 -0.23398 -0.21754 -0.18738 -0.16454 -0.15678 Angle between quadratic step and forces= 90.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025408 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95811 0.00000 0.00000 -0.00002 -0.00002 2.95809 R2 2.82346 0.00000 0.00000 0.00001 0.00001 2.82347 R3 2.08858 0.00000 0.00000 0.00001 0.00001 2.08859 R4 2.08183 0.00000 0.00000 0.00000 0.00000 2.08182 R5 2.92428 0.00000 0.00000 -0.00001 -0.00001 2.92427 R6 2.08989 0.00000 0.00000 0.00000 0.00000 2.08989 R7 2.08643 0.00000 0.00000 0.00000 0.00000 2.08642 R8 2.95584 0.00000 0.00000 -0.00001 -0.00001 2.95583 R9 2.08596 0.00000 0.00000 0.00000 0.00000 2.08596 R10 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 R11 2.79861 0.00000 0.00000 -0.00002 -0.00002 2.79859 R12 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 R13 2.08289 0.00000 0.00000 0.00001 0.00001 2.08290 R14 2.71200 -0.00001 0.00000 0.00006 0.00006 2.71206 R15 2.63373 0.00003 0.00000 -0.00007 -0.00007 2.63367 R16 2.03996 0.00000 0.00000 -0.00001 -0.00001 2.03995 R17 2.82970 0.00000 0.00000 -0.00001 -0.00001 2.82968 R18 2.90858 0.00000 0.00000 0.00001 0.00001 2.90858 R19 2.10049 0.00000 0.00000 -0.00001 -0.00001 2.10048 R20 2.09177 0.00000 0.00000 0.00002 0.00002 2.09178 R21 2.65155 0.00000 0.00000 0.00007 0.00007 2.65162 R22 2.04969 0.00000 0.00000 0.00001 0.00001 2.04970 R23 2.82362 0.00000 0.00000 -0.00003 -0.00003 2.82359 R24 2.90678 0.00000 0.00000 -0.00002 -0.00002 2.90676 R25 2.09729 0.00000 0.00000 -0.00001 -0.00001 2.09729 R26 2.09203 0.00000 0.00000 0.00001 0.00001 2.09205 R27 2.90219 0.00000 0.00000 -0.00001 -0.00001 2.90217 R28 2.08828 0.00000 0.00000 0.00001 0.00001 2.08828 R29 2.09215 0.00000 0.00000 0.00001 0.00001 2.09216 R30 2.09242 0.00000 0.00000 -0.00001 -0.00001 2.09241 R31 2.08839 0.00000 0.00000 0.00001 0.00001 2.08840 A1 1.79920 0.00000 0.00000 0.00003 0.00003 1.79923 A2 1.91817 0.00000 0.00000 -0.00004 -0.00004 1.91813 A3 1.92993 0.00000 0.00000 0.00003 0.00003 1.92996 A4 1.97549 0.00000 0.00000 -0.00002 -0.00002 1.97546 A5 1.97431 0.00000 0.00000 0.00000 0.00000 1.97431 A6 1.86703 0.00000 0.00000 0.00000 0.00000 1.86703 A7 2.00483 0.00000 0.00000 -0.00005 -0.00005 2.00478 A8 1.89257 0.00000 0.00000 0.00002 0.00002 1.89259 A9 1.89563 0.00000 0.00000 0.00002 0.00002 1.89564 A10 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A11 1.90305 0.00000 0.00000 0.00002 0.00002 1.90307 A12 1.86022 0.00000 0.00000 0.00000 0.00000 1.86023 A13 2.00753 -0.00001 0.00000 -0.00003 -0.00003 2.00750 A14 1.90446 0.00000 0.00000 0.00001 0.00001 1.90447 A15 1.89841 0.00000 0.00000 0.00001 0.00001 1.89841 A16 1.89872 0.00000 0.00000 0.00001 0.00001 1.89873 A17 1.88624 0.00000 0.00000 0.00001 0.00001 1.88625 A18 1.86318 0.00000 0.00000 0.00000 0.00000 1.86318 A19 1.80185 0.00001 0.00000 0.00008 0.00008 1.80193 A20 1.92627 0.00000 0.00000 -0.00002 -0.00002 1.92625 A21 1.93079 0.00000 0.00000 0.00001 0.00001 1.93080 A22 1.95515 0.00000 0.00000 0.00000 0.00000 1.95515 A23 1.98258 -0.00001 0.00000 -0.00008 -0.00008 1.98250 A24 1.86789 0.00000 0.00000 0.00002 0.00002 1.86791 A25 2.00135 -0.00001 0.00000 0.00017 0.00017 2.00152 A26 2.33569 -0.00004 0.00000 -0.00006 -0.00006 2.33563 A27 1.87252 0.00005 0.00000 -0.00015 -0.00015 1.87237 A28 1.93067 0.00000 0.00000 -0.00006 -0.00006 1.93061 A29 2.05208 0.00000 0.00000 0.00003 0.00003 2.05210 A30 2.12346 0.00000 0.00000 0.00002 0.00002 2.12348 A31 1.95020 0.00000 0.00000 0.00009 0.00009 1.95029 A32 1.89349 0.00000 0.00000 0.00004 0.00004 1.89353 A33 1.94054 0.00000 0.00000 -0.00007 -0.00007 1.94047 A34 1.91689 0.00000 0.00000 0.00001 0.00001 1.91690 A35 1.91439 0.00000 0.00000 -0.00006 -0.00006 1.91433 A36 1.84525 0.00000 0.00000 -0.00002 -0.00002 1.84524 A37 2.09157 0.00000 0.00000 0.00003 0.00003 2.09160 A38 2.02406 0.00000 0.00000 -0.00003 -0.00003 2.02404 A39 2.15348 0.00000 0.00000 -0.00004 -0.00004 2.15344 A40 1.89312 0.00005 0.00000 -0.00010 -0.00010 1.89302 A41 2.23650 -0.00004 0.00000 0.00001 0.00001 2.23651 A42 2.14796 -0.00001 0.00000 0.00007 0.00007 2.14803 A43 1.93269 0.00001 0.00000 -0.00001 -0.00001 1.93268 A44 1.90180 0.00000 0.00000 0.00005 0.00005 1.90184 A45 1.93429 -0.00001 0.00000 -0.00004 -0.00004 1.93425 A46 1.92241 0.00000 0.00000 0.00004 0.00004 1.92246 A47 1.92069 0.00000 0.00000 -0.00002 -0.00002 1.92067 A48 1.85021 0.00000 0.00000 -0.00001 -0.00001 1.85019 A49 1.94421 0.00000 0.00000 0.00008 0.00008 1.94429 A50 1.91903 0.00000 0.00000 -0.00003 -0.00003 1.91901 A51 1.90870 0.00000 0.00000 -0.00001 -0.00001 1.90869 A52 1.92067 0.00000 0.00000 -0.00002 -0.00002 1.92065 A53 1.91318 0.00000 0.00000 -0.00003 -0.00003 1.91315 A54 1.85595 0.00000 0.00000 -0.00001 -0.00001 1.85594 A55 1.94855 0.00000 0.00000 0.00008 0.00008 1.94863 A56 1.90724 0.00000 0.00000 0.00001 0.00001 1.90725 A57 1.91751 0.00000 0.00000 -0.00005 -0.00005 1.91745 A58 1.91246 0.00000 0.00000 0.00002 0.00002 1.91248 A59 1.92030 0.00000 0.00000 -0.00006 -0.00006 1.92024 A60 1.85542 0.00000 0.00000 0.00000 0.00000 1.85542 D1 -0.88145 0.00000 0.00000 -0.00028 -0.00028 -0.88173 D2 1.25094 0.00000 0.00000 -0.00030 -0.00030 1.25064 D3 -3.01728 0.00000 0.00000 -0.00027 -0.00027 -3.01756 D4 1.22927 0.00000 0.00000 -0.00031 -0.00031 1.22897 D5 -2.92152 0.00000 0.00000 -0.00033 -0.00033 -2.92185 D6 -0.90656 0.00000 0.00000 -0.00031 -0.00031 -0.90686 D7 -2.99660 0.00000 0.00000 -0.00031 -0.00031 -2.99692 D8 -0.86421 0.00000 0.00000 -0.00033 -0.00033 -0.86455 D9 1.15075 0.00000 0.00000 -0.00031 -0.00031 1.15044 D10 1.09032 0.00000 0.00000 0.00002 0.00002 1.09034 D11 -1.45826 0.00000 0.00000 0.00003 0.00003 -1.45823 D12 -0.98089 0.00000 0.00000 0.00006 0.00006 -0.98083 D13 2.75371 0.00000 0.00000 0.00007 0.00007 2.75378 D14 -3.10814 0.00000 0.00000 0.00007 0.00007 -3.10807 D15 0.62646 0.00000 0.00000 0.00009 0.00009 0.62655 D16 0.81547 0.00000 0.00000 0.00016 0.00016 0.81563 D17 2.95432 0.00000 0.00000 0.00015 0.00015 2.95447 D18 -1.30247 0.00000 0.00000 0.00015 0.00015 -1.30232 D19 -1.31171 0.00000 0.00000 0.00017 0.00017 -1.31154 D20 0.82714 0.00000 0.00000 0.00016 0.00016 0.82730 D21 2.85354 0.00000 0.00000 0.00017 0.00017 2.85371 D22 2.94729 0.00000 0.00000 0.00016 0.00016 2.94744 D23 -1.19705 0.00000 0.00000 0.00015 0.00015 -1.19690 D24 0.82935 0.00000 0.00000 0.00015 0.00015 0.82950 D25 -0.80223 0.00000 0.00000 0.00011 0.00011 -0.80212 D26 1.29011 0.00000 0.00000 0.00014 0.00014 1.29026 D27 -2.92913 0.00000 0.00000 0.00016 0.00016 -2.92898 D28 -2.94416 0.00000 0.00000 0.00012 0.00012 -2.94404 D29 -0.85181 0.00000 0.00000 0.00015 0.00015 -0.85166 D30 1.21212 0.00000 0.00000 0.00017 0.00017 1.21229 D31 1.32231 0.00000 0.00000 0.00011 0.00011 1.32242 D32 -2.86853 0.00000 0.00000 0.00014 0.00014 -2.86839 D33 -0.80459 0.00000 0.00000 0.00016 0.00016 -0.80444 D34 1.05795 0.00000 0.00000 -0.00025 -0.00025 1.05770 D35 -1.61929 -0.00001 0.00000 -0.00009 -0.00009 -1.61938 D36 -1.01445 0.00000 0.00000 -0.00027 -0.00027 -1.01472 D37 2.59150 0.00000 0.00000 -0.00011 -0.00011 2.59138 D38 -3.13355 0.00000 0.00000 -0.00023 -0.00023 -3.13378 D39 0.47239 0.00000 0.00000 -0.00008 -0.00008 0.47231 D40 -1.32051 0.00000 0.00000 0.00027 0.00027 -1.32025 D41 1.19987 0.00000 0.00000 0.00025 0.00025 1.20012 D42 1.47588 -0.00001 0.00000 0.00015 0.00015 1.47603 D43 -2.28692 -0.00001 0.00000 0.00013 0.00013 -2.28678 D44 3.08170 0.00000 0.00000 -0.00007 -0.00007 3.08163 D45 0.05219 0.00000 0.00000 0.00022 0.00022 0.05241 D46 0.38042 0.00000 0.00000 0.00002 0.00002 0.38044 D47 -2.64909 0.00000 0.00000 0.00031 0.00031 -2.64878 D48 -0.55468 0.00000 0.00000 0.00042 0.00042 -0.55426 D49 2.41351 0.00000 0.00000 0.00017 0.00017 2.41368 D50 1.56109 0.00000 0.00000 0.00052 0.00052 1.56161 D51 -1.75391 0.00000 0.00000 0.00027 0.00027 -1.75364 D52 -2.70005 0.00000 0.00000 0.00048 0.00048 -2.69957 D53 0.26813 0.00000 0.00000 0.00023 0.00023 0.26836 D54 0.85392 0.00000 0.00000 -0.00035 -0.00035 0.85356 D55 -1.26451 0.00000 0.00000 -0.00044 -0.00044 -1.26494 D56 2.98932 0.00000 0.00000 -0.00041 -0.00041 2.98891 D57 -1.24824 0.00000 0.00000 -0.00047 -0.00047 -1.24871 D58 2.91653 0.00000 0.00000 -0.00055 -0.00055 2.91597 D59 0.88717 0.00000 0.00000 -0.00053 -0.00053 0.88664 D60 3.01410 0.00000 0.00000 -0.00042 -0.00042 3.01368 D61 0.89568 0.00000 0.00000 -0.00050 -0.00050 0.89517 D62 -1.13368 0.00000 0.00000 -0.00048 -0.00048 -1.13416 D63 -2.60817 -0.00001 0.00000 -0.00003 -0.00003 -2.60820 D64 0.42826 -0.00001 0.00000 -0.00031 -0.00031 0.42795 D65 0.72028 -0.00001 0.00000 0.00024 0.00024 0.72052 D66 -2.52647 -0.00001 0.00000 -0.00004 -0.00004 -2.52652 D67 2.46063 0.00001 0.00000 -0.00021 -0.00021 2.46042 D68 -1.70550 0.00001 0.00000 -0.00013 -0.00013 -1.70563 D69 0.32394 0.00000 0.00000 -0.00014 -0.00014 0.32379 D70 -0.55403 0.00000 0.00000 0.00013 0.00013 -0.55390 D71 1.56303 0.00000 0.00000 0.00021 0.00021 1.56324 D72 -2.69072 0.00000 0.00000 0.00020 0.00020 -2.69052 D73 0.83393 0.00000 0.00000 -0.00007 -0.00007 0.83386 D74 2.96792 0.00000 0.00000 -0.00006 -0.00006 2.96786 D75 -1.28355 0.00000 0.00000 -0.00009 -0.00009 -1.28364 D76 -1.27092 0.00000 0.00000 -0.00015 -0.00015 -1.27107 D77 0.86308 0.00000 0.00000 -0.00014 -0.00014 0.86294 D78 2.89479 0.00000 0.00000 -0.00017 -0.00017 2.89462 D79 2.97853 0.00000 0.00000 -0.00015 -0.00015 2.97838 D80 -1.17066 0.00000 0.00000 -0.00014 -0.00014 -1.17080 D81 0.86105 0.00000 0.00000 -0.00017 -0.00017 0.86089 D82 -1.02716 0.00000 0.00000 0.00019 0.00019 -1.02697 D83 1.08823 0.00000 0.00000 0.00026 0.00026 1.08850 D84 3.12223 0.00000 0.00000 0.00024 0.00024 3.12246 D85 3.12298 0.00000 0.00000 0.00018 0.00018 3.12316 D86 -1.04482 0.00000 0.00000 0.00025 0.00025 -1.04456 D87 0.98918 0.00000 0.00000 0.00023 0.00023 0.98941 D88 1.08771 0.00000 0.00000 0.00022 0.00022 1.08792 D89 -3.08009 0.00000 0.00000 0.00029 0.00029 -3.07979 D90 -1.04609 0.00000 0.00000 0.00027 0.00027 -1.04582 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001064 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy= 1.100248D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5654 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4941 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1052 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1017 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5475 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1059 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1041 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5642 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1038 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1066 -DE/DX = 0.0 ! ! R11 R(4,5) 1.481 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1057 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1022 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4351 -DE/DX = 0.0 ! ! R15 R(5,18) 1.3937 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0795 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4974 -DE/DX = 0.0 ! ! R18 R(16,21) 1.5392 -DE/DX = 0.0 ! ! R19 R(16,23) 1.1115 -DE/DX = 0.0 ! ! R20 R(16,24) 1.1069 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4031 -DE/DX = 0.0 ! ! R22 R(17,22) 1.0847 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4942 -DE/DX = 0.0 ! ! R24 R(19,20) 1.5382 -DE/DX = 0.0 ! ! R25 R(19,25) 1.1098 -DE/DX = 0.0 ! ! R26 R(19,26) 1.1071 -DE/DX = 0.0 ! ! R27 R(20,21) 1.5358 -DE/DX = 0.0 ! ! R28 R(20,27) 1.1051 -DE/DX = 0.0 ! ! R29 R(20,28) 1.1071 -DE/DX = 0.0 ! ! R30 R(21,29) 1.1073 -DE/DX = 0.0 ! ! R31 R(21,30) 1.1051 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.0868 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.9029 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.577 -DE/DX = 0.0 ! ! A4 A(6,1,10) 113.1871 -DE/DX = 0.0 ! ! A5 A(6,1,11) 113.1198 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.9731 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.8683 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.4363 -DE/DX = 0.0 ! ! A9 A(1,2,9) 108.6114 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.9878 -DE/DX = 0.0 ! ! A11 A(3,2,9) 109.037 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.583 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.0228 -DE/DX = 0.0 ! ! A14 A(2,3,7) 109.1177 -DE/DX = 0.0 ! ! A15 A(2,3,15) 108.7706 -DE/DX = 0.0 ! ! A16 A(4,3,7) 108.7888 -DE/DX = 0.0 ! ! A17 A(4,3,15) 108.0736 -DE/DX = 0.0 ! ! A18 A(7,3,15) 106.7525 -DE/DX = 0.0 ! ! A19 A(3,4,5) 103.2383 -DE/DX = 0.0 ! ! A20 A(3,4,12) 110.3674 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.6263 -DE/DX = 0.0 ! ! A22 A(5,4,12) 112.0218 -DE/DX = 0.0 ! ! A23 A(5,4,13) 113.5937 -DE/DX = 0.0 ! ! A24 A(12,4,13) 107.0224 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.669 -DE/DX = 0.0 ! ! A26 A(4,5,18) 133.8254 -DE/DX = 0.0 ! ! A27 A(6,5,18) 107.2878 -DE/DX = 0.0 ! ! A28 A(1,6,5) 110.6193 -DE/DX = 0.0 ! ! A29 A(1,6,14) 117.5753 -DE/DX = 0.0 ! ! A30 A(5,6,14) 121.6653 -DE/DX = 0.0 ! ! A31 A(17,16,21) 111.738 -DE/DX = 0.0 ! ! A32 A(17,16,23) 108.4891 -DE/DX = 0.0 ! ! A33 A(17,16,24) 111.1849 -DE/DX = 0.0 ! ! A34 A(21,16,23) 109.8297 -DE/DX = 0.0 ! ! A35 A(21,16,24) 109.6865 -DE/DX = 0.0 ! ! A36 A(23,16,24) 105.7253 -DE/DX = 0.0 ! ! A37 A(16,17,18) 119.8383 -DE/DX = 0.0 ! ! A38 A(16,17,22) 115.9703 -DE/DX = 0.0 ! ! A39 A(18,17,22) 123.3851 -DE/DX = 0.0 ! ! A40 A(5,18,17) 108.468 -DE/DX = 0.0 ! ! A41 A(5,18,19) 128.1422 -DE/DX = 0.0 ! ! A42 A(17,18,19) 123.0692 -DE/DX = 0.0 ! ! A43 A(18,19,20) 110.7349 -DE/DX = 0.0 ! ! A44 A(18,19,25) 108.9649 -DE/DX = 0.0 ! ! A45 A(18,19,26) 110.8269 -DE/DX = 0.0 ! ! A46 A(20,19,25) 110.1462 -DE/DX = 0.0 ! ! A47 A(20,19,26) 110.0475 -DE/DX = 0.0 ! ! A48 A(25,19,26) 106.009 -DE/DX = 0.0 ! ! A49 A(19,20,21) 111.3948 -DE/DX = 0.0 ! ! A50 A(19,20,27) 109.9525 -DE/DX = 0.0 ! ! A51 A(19,20,28) 109.3603 -DE/DX = 0.0 ! ! A52 A(21,20,27) 110.0464 -DE/DX = 0.0 ! ! A53 A(21,20,28) 109.617 -DE/DX = 0.0 ! ! A54 A(27,20,28) 106.3382 -DE/DX = 0.0 ! ! A55 A(16,21,20) 111.6436 -DE/DX = 0.0 ! ! A56 A(16,21,29) 109.2766 -DE/DX = 0.0 ! ! A57 A(16,21,30) 109.865 -DE/DX = 0.0 ! ! A58 A(20,21,29) 109.5762 -DE/DX = 0.0 ! ! A59 A(20,21,30) 110.0253 -DE/DX = 0.0 ! ! A60 A(29,21,30) 106.3078 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.5035 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 71.6735 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -172.8775 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 70.4322 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -167.3908 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -51.9418 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -171.6928 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -49.5158 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 65.9332 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 62.4709 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -83.5523 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -56.2007 -DE/DX = 0.0 ! ! D13 D(10,1,6,14) 157.776 -DE/DX = 0.0 ! ! D14 D(11,1,6,5) -178.0834 -DE/DX = 0.0 ! ! D15 D(11,1,6,14) 35.8933 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 46.723 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 169.2701 -DE/DX = 0.0 ! ! D18 D(1,2,3,15) -74.6259 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -75.1554 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) 47.3917 -DE/DX = 0.0 ! ! D21 D(8,2,3,15) 163.4957 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) 168.8671 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) -68.5857 -DE/DX = 0.0 ! ! D24 D(9,2,3,15) 47.5183 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -45.9643 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 73.9181 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -167.827 -DE/DX = 0.0 ! ! D28 D(7,3,4,5) -168.6878 -DE/DX = 0.0 ! ! D29 D(7,3,4,12) -48.8054 -DE/DX = 0.0 ! ! D30 D(7,3,4,13) 69.4495 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) 75.7629 -DE/DX = 0.0 ! ! D32 D(15,3,4,12) -164.3547 -DE/DX = 0.0 ! ! D33 D(15,3,4,13) -46.0999 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 60.6162 -DE/DX = 0.0 ! ! D35 D(3,4,5,18) -92.7785 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -58.1235 -DE/DX = 0.0 ! ! D37 D(12,4,5,18) 148.4817 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) -179.5393 -DE/DX = 0.0 ! ! D39 D(13,4,5,18) 27.0659 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -75.6597 -DE/DX = 0.0 ! ! D41 D(4,5,6,14) 68.7477 -DE/DX = 0.0 ! ! D42 D(18,5,6,1) 84.5619 -DE/DX = 0.0 ! ! D43 D(18,5,6,14) -131.0307 -DE/DX = 0.0 ! ! D44 D(4,5,18,17) 176.5685 -DE/DX = 0.0 ! ! D45 D(4,5,18,19) 2.9902 -DE/DX = 0.0 ! ! D46 D(6,5,18,17) 21.7965 -DE/DX = 0.0 ! ! D47 D(6,5,18,19) -151.7817 -DE/DX = 0.0 ! ! D48 D(21,16,17,18) -31.7808 -DE/DX = 0.0 ! ! D49 D(21,16,17,22) 138.2838 -DE/DX = 0.0 ! ! D50 D(23,16,17,18) 89.4439 -DE/DX = 0.0 ! ! D51 D(23,16,17,22) -100.4915 -DE/DX = 0.0 ! ! D52 D(24,16,17,18) -154.7017 -DE/DX = 0.0 ! ! D53 D(24,16,17,22) 15.3629 -DE/DX = 0.0 ! ! D54 D(17,16,21,20) 48.9258 -DE/DX = 0.0 ! ! D55 D(17,16,21,29) -72.451 -DE/DX = 0.0 ! ! D56 D(17,16,21,30) 171.2755 -DE/DX = 0.0 ! ! D57 D(23,16,21,20) -71.5186 -DE/DX = 0.0 ! ! D58 D(23,16,21,29) 167.1046 -DE/DX = 0.0 ! ! D59 D(23,16,21,30) 50.8311 -DE/DX = 0.0 ! ! D60 D(24,16,21,20) 172.6952 -DE/DX = 0.0 ! ! D61 D(24,16,21,29) 51.3184 -DE/DX = 0.0 ! ! D62 D(24,16,21,30) -64.9551 -DE/DX = 0.0 ! ! D63 D(16,17,18,5) -149.4369 -DE/DX = 0.0 ! ! D64 D(16,17,18,19) 24.5377 -DE/DX = 0.0 ! ! D65 D(22,17,18,5) 41.2691 -DE/DX = 0.0 ! ! D66 D(22,17,18,19) -144.7563 -DE/DX = 0.0 ! ! D67 D(5,18,19,20) 140.9837 -DE/DX = 0.0 ! ! D68 D(5,18,19,25) -97.7177 -DE/DX = 0.0 ! ! D69 D(5,18,19,26) 18.5603 -DE/DX = 0.0 ! ! D70 D(17,18,19,20) -31.7436 -DE/DX = 0.0 ! ! D71 D(17,18,19,25) 89.5551 -DE/DX = 0.0 ! ! D72 D(17,18,19,26) -154.1669 -DE/DX = 0.0 ! ! D73 D(18,19,20,21) 47.7807 -DE/DX = 0.0 ! ! D74 D(18,19,20,27) 170.0495 -DE/DX = 0.0 ! ! D75 D(18,19,20,28) -73.5419 -DE/DX = 0.0 ! ! D76 D(25,19,20,21) -72.8182 -DE/DX = 0.0 ! ! D77 D(25,19,20,27) 49.4507 -DE/DX = 0.0 ! ! D78 D(25,19,20,28) 165.8592 -DE/DX = 0.0 ! ! D79 D(26,19,20,21) 170.6573 -DE/DX = 0.0 ! ! D80 D(26,19,20,27) -67.0738 -DE/DX = 0.0 ! ! D81 D(26,19,20,28) 49.3347 -DE/DX = 0.0 ! ! D82 D(19,20,21,16) -58.8518 -DE/DX = 0.0 ! ! D83 D(19,20,21,29) 62.3511 -DE/DX = 0.0 ! ! D84 D(19,20,21,30) 178.8904 -DE/DX = 0.0 ! ! D85 D(27,20,21,16) 178.9336 -DE/DX = 0.0 ! ! D86 D(27,20,21,29) -59.8635 -DE/DX = 0.0 ! ! D87 D(27,20,21,30) 56.6758 -DE/DX = 0.0 ! ! D88 D(28,20,21,16) 62.3211 -DE/DX = 0.0 ! ! D89 D(28,20,21,29) -176.476 -DE/DX = 0.0 ! ! D90 D(28,20,21,30) -59.9366 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RPM6|ZDO|C12H18|FD915|09-Mar-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.6743290535,-1.3405666951,-0.4159973353|C,2.82 80075181,-0.3288589154,-0.7255787097|C,2.4721214105,1.1576744147,-0.48 43350178|C,1.757784814,1.4547648535,0.8751029181|C,0.7225809967,0.3985 192652,0.952187683|C,1.2340373617,-0.9423751931,0.95511441|H,3.3928513 313,1.7638074399,-0.5420565322|H,3.7028300707,-0.5949482997,-0.1035290 848|H,3.1379222791,-0.458878828,-1.7772722763|H,0.8761186761,-1.244570 3206,-1.1744024636|H,2.0440401566,-2.3770465856,-0.467640453|H,2.47886 08855,1.3903524113,1.7108638519|H,1.3461890444,2.4772238229,0.88212940 07|H,1.7911448514,-1.3345661602,1.7924533828|H,1.811248904,1.502825831 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