Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6272. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 F urther work\Ex4_ts_opt_tsb_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 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 -1.31749 -1.06885 -0.83536 C -0.86205 0.25287 -0.91124 C -1.93396 1.26988 -0.81473 C -2.50235 0.98886 0.62408 C -2.71361 -0.50322 0.99389 C -1.55533 -1.48403 0.58128 C 1.07793 -0.93393 -0.77427 C 0.51707 0.29265 -0.54939 C 1.21051 1.45167 0.09005 C 2.70778 1.17308 0.30085 C 2.93184 -0.25656 0.81411 C 2.41737 -1.29374 -0.19782 H -1.57804 2.30877 -0.89607 H -1.80587 1.43842 1.35628 H -2.86081 -0.58137 2.08495 H -1.87816 -2.5311 0.68475 H 1.07584 2.35822 -0.5332 H 3.24993 1.31346 -0.65421 H 4.00472 -0.4256 1.01619 H 2.35922 -2.29012 0.2848 H -2.72362 1.1334 -1.57498 H -3.46308 1.52182 0.72832 H -3.64841 -0.85726 0.52158 H -0.68483 -1.34524 1.24506 H 3.14803 -1.40238 -1.02702 H 2.40816 -0.38962 1.78027 H 3.13306 1.90546 1.01002 H 0.72511 1.67492 1.06263 H -2.00372 -1.47344 -1.57037 H 0.67623 -1.69041 -1.44765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4953 calculate D2E/DX2 analytically ! ! R3 R(1,29) 1.0839 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4807 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4264 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5723 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.1012 calculate D2E/DX2 analytically ! ! R8 R(3,21) 1.1046 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5517 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.106 calculate D2E/DX2 analytically ! ! R11 R(4,22) 1.1036 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5728 calculate D2E/DX2 analytically ! ! R13 R(5,15) 1.1037 calculate D2E/DX2 analytically ! ! R14 R(5,23) 1.1056 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.1006 calculate D2E/DX2 analytically ! ! R16 R(6,24) 1.1035 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.3673 calculate D2E/DX2 analytically ! ! R18 R(7,12) 1.5019 calculate D2E/DX2 analytically ! ! R19 R(7,30) 1.0895 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.4944 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.5375 calculate D2E/DX2 analytically ! ! R22 R(9,17) 1.1083 calculate D2E/DX2 analytically ! ! R23 R(9,28) 1.1097 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.5354 calculate D2E/DX2 analytically ! ! R25 R(10,18) 1.1071 calculate D2E/DX2 analytically ! ! R26 R(10,27) 1.1046 calculate D2E/DX2 analytically ! ! R27 R(11,12) 1.5377 calculate D2E/DX2 analytically ! ! R28 R(11,19) 1.1048 calculate D2E/DX2 analytically ! ! R29 R(11,26) 1.107 calculate D2E/DX2 analytically ! ! R30 R(12,20) 1.1086 calculate D2E/DX2 analytically ! ! R31 R(12,25) 1.1105 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.4211 calculate D2E/DX2 analytically ! ! A2 A(2,1,29) 121.4386 calculate D2E/DX2 analytically ! ! A3 A(6,1,29) 115.984 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.1656 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 109.0931 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 131.6239 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 101.4538 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 114.1531 calculate D2E/DX2 analytically ! ! A9 A(2,3,21) 112.816 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 110.6743 calculate D2E/DX2 analytically ! ! A11 A(4,3,21) 110.4448 calculate D2E/DX2 analytically ! ! A12 A(13,3,21) 107.2649 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 116.0511 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 107.7893 calculate D2E/DX2 analytically ! ! A15 A(3,4,22) 108.35 calculate D2E/DX2 analytically ! ! A16 A(5,4,14) 108.5906 calculate D2E/DX2 analytically ! ! A17 A(5,4,22) 108.8653 calculate D2E/DX2 analytically ! ! A18 A(14,4,22) 106.8203 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 115.9032 calculate D2E/DX2 analytically ! ! A20 A(4,5,15) 108.7741 calculate D2E/DX2 analytically ! ! A21 A(4,5,23) 108.7375 calculate D2E/DX2 analytically ! ! A22 A(6,5,15) 108.2633 calculate D2E/DX2 analytically ! ! A23 A(6,5,23) 108.1149 calculate D2E/DX2 analytically ! ! A24 A(15,5,23) 106.6707 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 101.1002 calculate D2E/DX2 analytically ! ! A26 A(1,6,16) 113.571 calculate D2E/DX2 analytically ! ! A27 A(1,6,24) 114.174 calculate D2E/DX2 analytically ! ! A28 A(5,6,16) 110.6457 calculate D2E/DX2 analytically ! ! A29 A(5,6,24) 110.1647 calculate D2E/DX2 analytically ! ! A30 A(16,6,24) 107.1281 calculate D2E/DX2 analytically ! ! A31 A(8,7,12) 121.1701 calculate D2E/DX2 analytically ! ! A32 A(8,7,30) 124.9775 calculate D2E/DX2 analytically ! ! A33 A(12,7,30) 113.558 calculate D2E/DX2 analytically ! ! A34 A(2,8,7) 109.2606 calculate D2E/DX2 analytically ! ! A35 A(2,8,9) 125.37 calculate D2E/DX2 analytically ! ! A36 A(7,8,9) 125.155 calculate D2E/DX2 analytically ! ! A37 A(8,9,10) 111.7173 calculate D2E/DX2 analytically ! ! A38 A(8,9,17) 109.7179 calculate D2E/DX2 analytically ! ! A39 A(8,9,28) 109.1537 calculate D2E/DX2 analytically ! ! A40 A(10,9,17) 110.0984 calculate D2E/DX2 analytically ! ! A41 A(10,9,28) 110.0154 calculate D2E/DX2 analytically ! ! A42 A(17,9,28) 105.9711 calculate D2E/DX2 analytically ! ! A43 A(9,10,11) 110.8951 calculate D2E/DX2 analytically ! ! A44 A(9,10,18) 109.611 calculate D2E/DX2 analytically ! ! A45 A(9,10,27) 110.0486 calculate D2E/DX2 analytically ! ! A46 A(11,10,18) 109.5705 calculate D2E/DX2 analytically ! ! A47 A(11,10,27) 110.2761 calculate D2E/DX2 analytically ! ! A48 A(18,10,27) 106.3329 calculate D2E/DX2 analytically ! ! A49 A(10,11,12) 111.0529 calculate D2E/DX2 analytically ! ! A50 A(10,11,19) 110.2022 calculate D2E/DX2 analytically ! ! A51 A(10,11,26) 109.5507 calculate D2E/DX2 analytically ! ! A52 A(12,11,19) 110.0042 calculate D2E/DX2 analytically ! ! A53 A(12,11,26) 109.5744 calculate D2E/DX2 analytically ! ! A54 A(19,11,26) 106.3424 calculate D2E/DX2 analytically ! ! A55 A(7,12,11) 112.915 calculate D2E/DX2 analytically ! ! A56 A(7,12,20) 109.6094 calculate D2E/DX2 analytically ! ! A57 A(7,12,25) 108.8819 calculate D2E/DX2 analytically ! ! A58 A(11,12,20) 109.7108 calculate D2E/DX2 analytically ! ! A59 A(11,12,25) 109.7086 calculate D2E/DX2 analytically ! ! A60 A(20,12,25) 105.7623 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -80.806 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 76.9738 calculate D2E/DX2 analytically ! ! D3 D(29,1,2,3) 61.5145 calculate D2E/DX2 analytically ! ! D4 D(29,1,2,8) -140.7057 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 63.6661 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,16) -177.8041 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,24) -54.5713 calculate D2E/DX2 analytically ! ! D8 D(29,1,6,5) -80.8723 calculate D2E/DX2 analytically ! ! D9 D(29,1,6,16) 37.6575 calculate D2E/DX2 analytically ! ! D10 D(29,1,6,24) 160.8903 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 62.1873 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,13) -178.7576 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -55.9699 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -89.2535 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,13) 29.8015 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,21) 152.5892 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,7) 24.4002 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,9) -150.4934 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,7) 176.9122 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,9) 2.0187 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -43.984 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,14) 77.9892 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,22) -166.7584 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,5) -165.4964 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,14) -43.5233 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,22) 71.7292 calculate D2E/DX2 analytically ! ! D27 D(21,3,4,5) 75.8693 calculate D2E/DX2 analytically ! ! D28 D(21,3,4,14) -162.1575 calculate D2E/DX2 analytically ! ! D29 D(21,3,4,22) -46.905 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) 43.4526 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,15) 165.664 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,23) -78.5345 calculate D2E/DX2 analytically ! ! D33 D(14,4,5,6) -78.0953 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,15) 44.1162 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,23) 159.9176 calculate D2E/DX2 analytically ! ! D36 D(22,4,5,6) 165.9561 calculate D2E/DX2 analytically ! ! D37 D(22,4,5,15) -71.8325 calculate D2E/DX2 analytically ! ! D38 D(22,4,5,23) 43.969 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -47.3054 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,16) -167.9292 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,24) 73.8001 calculate D2E/DX2 analytically ! ! D42 D(15,5,6,1) -169.787 calculate D2E/DX2 analytically ! ! D43 D(15,5,6,16) 69.5892 calculate D2E/DX2 analytically ! ! D44 D(15,5,6,24) -48.6815 calculate D2E/DX2 analytically ! ! D45 D(23,5,6,1) 75.0117 calculate D2E/DX2 analytically ! ! D46 D(23,5,6,16) -45.612 calculate D2E/DX2 analytically ! ! D47 D(23,5,6,24) -163.8828 calculate D2E/DX2 analytically ! ! D48 D(12,7,8,2) -165.5587 calculate D2E/DX2 analytically ! ! D49 D(12,7,8,9) 9.3484 calculate D2E/DX2 analytically ! ! D50 D(30,7,8,2) 21.0829 calculate D2E/DX2 analytically ! ! D51 D(30,7,8,9) -164.01 calculate D2E/DX2 analytically ! ! D52 D(8,7,12,11) 9.3699 calculate D2E/DX2 analytically ! ! D53 D(8,7,12,20) 132.0071 calculate D2E/DX2 analytically ! ! D54 D(8,7,12,25) -112.7393 calculate D2E/DX2 analytically ! ! D55 D(30,7,12,11) -176.5642 calculate D2E/DX2 analytically ! ! D56 D(30,7,12,20) -53.927 calculate D2E/DX2 analytically ! ! D57 D(30,7,12,25) 61.3265 calculate D2E/DX2 analytically ! ! D58 D(2,8,9,10) -178.0849 calculate D2E/DX2 analytically ! ! D59 D(2,8,9,17) -55.6949 calculate D2E/DX2 analytically ! ! D60 D(2,8,9,28) 60.0207 calculate D2E/DX2 analytically ! ! D61 D(7,8,9,10) 7.8138 calculate D2E/DX2 analytically ! ! D62 D(7,8,9,17) 130.2038 calculate D2E/DX2 analytically ! ! D63 D(7,8,9,28) -114.0805 calculate D2E/DX2 analytically ! ! D64 D(8,9,10,11) -42.1582 calculate D2E/DX2 analytically ! ! D65 D(8,9,10,18) 78.9494 calculate D2E/DX2 analytically ! ! D66 D(8,9,10,27) -164.4468 calculate D2E/DX2 analytically ! ! D67 D(17,9,10,11) -164.33 calculate D2E/DX2 analytically ! ! D68 D(17,9,10,18) -43.2224 calculate D2E/DX2 analytically ! ! D69 D(17,9,10,27) 73.3813 calculate D2E/DX2 analytically ! ! D70 D(28,9,10,11) 79.2387 calculate D2E/DX2 analytically ! ! D71 D(28,9,10,18) -159.6536 calculate D2E/DX2 analytically ! ! D72 D(28,9,10,27) -43.0499 calculate D2E/DX2 analytically ! ! D73 D(9,10,11,12) 61.0558 calculate D2E/DX2 analytically ! ! D74 D(9,10,11,19) -176.7882 calculate D2E/DX2 analytically ! ! D75 D(9,10,11,26) -60.119 calculate D2E/DX2 analytically ! ! D76 D(18,10,11,12) -60.0757 calculate D2E/DX2 analytically ! ! D77 D(18,10,11,19) 62.0803 calculate D2E/DX2 analytically ! ! D78 D(18,10,11,26) 178.7495 calculate D2E/DX2 analytically ! ! D79 D(27,10,11,12) -176.7881 calculate D2E/DX2 analytically ! ! D80 D(27,10,11,19) -54.6321 calculate D2E/DX2 analytically ! ! D81 D(27,10,11,26) 62.0371 calculate D2E/DX2 analytically ! ! D82 D(10,11,12,7) -43.7095 calculate D2E/DX2 analytically ! ! D83 D(10,11,12,20) -166.2901 calculate D2E/DX2 analytically ! ! D84 D(10,11,12,25) 77.9343 calculate D2E/DX2 analytically ! ! D85 D(19,11,12,7) -165.9806 calculate D2E/DX2 analytically ! ! D86 D(19,11,12,20) 71.4389 calculate D2E/DX2 analytically ! ! D87 D(19,11,12,25) -44.3367 calculate D2E/DX2 analytically ! ! D88 D(26,11,12,7) 77.4513 calculate D2E/DX2 analytically ! ! D89 D(26,11,12,20) -45.1292 calculate D2E/DX2 analytically ! ! D90 D(26,11,12,25) -160.9048 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 -1.317492 -1.068850 -0.835359 2 6 0 -0.862052 0.252872 -0.911244 3 6 0 -1.933964 1.269879 -0.814727 4 6 0 -2.502347 0.988862 0.624075 5 6 0 -2.713608 -0.503223 0.993885 6 6 0 -1.555325 -1.484025 0.581284 7 6 0 1.077934 -0.933932 -0.774272 8 6 0 0.517069 0.292645 -0.549391 9 6 0 1.210507 1.451673 0.090053 10 6 0 2.707778 1.173079 0.300848 11 6 0 2.931836 -0.256561 0.814114 12 6 0 2.417370 -1.293741 -0.197823 13 1 0 -1.578041 2.308767 -0.896068 14 1 0 -1.805870 1.438416 1.356284 15 1 0 -2.860810 -0.581370 2.084951 16 1 0 -1.878159 -2.531098 0.684752 17 1 0 1.075840 2.358224 -0.533199 18 1 0 3.249933 1.313461 -0.654209 19 1 0 4.004721 -0.425604 1.016193 20 1 0 2.359217 -2.290120 0.284801 21 1 0 -2.723621 1.133397 -1.574981 22 1 0 -3.463080 1.521819 0.728316 23 1 0 -3.648414 -0.857255 0.521575 24 1 0 -0.684828 -1.345237 1.245057 25 1 0 3.148032 -1.402375 -1.027019 26 1 0 2.408162 -0.389615 1.780274 27 1 0 3.133059 1.905456 1.010021 28 1 0 0.725114 1.674923 1.062627 29 1 0 -2.003721 -1.473438 -1.570373 30 1 0 0.676228 -1.690414 -1.447646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400048 0.000000 3 C 2.418701 1.480748 0.000000 4 C 2.787115 2.364202 1.572317 0.000000 5 C 2.369643 2.762147 2.650059 1.551679 0.000000 6 C 1.495263 2.392714 3.110659 2.648368 1.572842 7 C 2.400000 2.278335 3.732285 4.297781 4.205672 8 C 2.302403 1.426357 2.651971 3.313399 3.667749 9 C 3.687845 2.595230 3.277098 3.779505 4.476294 10 C 4.745525 3.880674 4.774898 5.223391 5.716792 11 C 4.630050 4.198806 5.353424 5.578310 5.653689 12 C 3.795553 3.695347 5.087910 5.485381 5.326539 13 H 3.388195 2.177056 1.101175 2.215248 3.573335 14 H 3.365738 2.727268 2.181307 1.106033 2.173772 15 H 3.338814 3.697050 3.562906 2.174462 1.103721 16 H 2.182488 3.366031 4.086438 3.575390 2.214908 17 H 4.190963 2.886321 3.212892 4.002232 4.987964 18 H 5.154570 4.254332 5.186565 5.901534 6.448285 19 H 5.671681 5.278335 6.441654 6.670563 6.718814 20 H 4.032921 4.274799 5.684537 5.873809 5.424883 21 H 2.715535 2.163634 1.104614 2.214881 3.045931 22 H 3.709473 3.326219 2.186927 1.103593 2.175553 23 H 2.705409 3.324028 3.041339 2.175345 1.105567 24 H 2.191982 2.689795 3.555543 3.022749 2.210887 25 H 4.482062 4.339818 5.745667 6.353811 6.265090 26 H 4.602542 4.283849 5.323721 5.229732 5.183034 27 H 5.662096 4.731089 5.422950 5.722491 6.323410 28 H 3.911890 2.904736 3.280124 3.328590 4.071100 29 H 1.083904 2.172097 2.846341 3.335738 2.832080 30 H 2.176271 2.535822 3.997127 4.644770 4.342981 6 7 8 9 10 6 C 0.000000 7 C 3.012339 0.000000 8 C 2.954623 1.367345 0.000000 9 C 4.063183 2.540816 1.494353 0.000000 10 C 5.031192 2.872589 2.509437 1.537488 0.000000 11 C 4.657842 2.533526 2.826990 2.530870 1.535420 12 C 4.052841 1.501947 2.500273 3.012754 2.533419 13 H 4.070425 4.193344 2.928211 3.079455 4.592455 14 H 3.033819 4.299259 3.215655 3.271398 4.642991 15 H 2.186342 4.879873 4.371925 4.968753 6.104940 16 H 1.100586 3.663083 3.903044 5.075036 5.907548 17 H 4.788317 3.300971 2.139884 1.108338 2.182527 18 H 5.695865 3.127742 2.919178 2.175382 1.107146 19 H 5.676576 3.468464 3.889814 3.491352 2.179350 20 H 4.007659 2.145360 3.280253 3.918989 3.480733 21 H 3.586822 4.400773 3.501538 4.283807 5.746338 22 H 3.563179 5.376736 4.357177 4.717490 6.195469 23 H 2.185733 4.901374 4.452021 5.396895 6.676238 24 H 1.103459 2.711861 2.710582 3.570579 4.329344 25 H 4.971405 2.137434 3.165942 3.625940 2.930873 26 H 4.283053 2.931125 3.077182 2.771564 2.172667 27 H 5.801150 3.933111 3.446205 2.179098 1.104611 28 H 3.925690 3.210110 2.133677 1.109661 2.182455 29 H 2.197908 3.228226 3.242813 4.652370 5.718719 30 H 3.023075 1.089525 2.182823 3.538740 3.922247 11 12 13 14 15 11 C 0.000000 12 C 1.537672 0.000000 13 H 5.463023 5.424843 0.000000 14 H 5.060904 5.264569 2.425388 0.000000 15 H 5.939299 5.794628 4.345672 2.392361 0.000000 16 H 5.322246 4.556486 5.100329 4.026565 2.593762 17 H 3.478085 3.905000 2.679030 3.566573 5.567148 18 H 2.173046 2.774698 4.935429 5.442319 6.959494 19 H 1.104760 2.178802 6.503903 6.111726 6.949966 20 H 2.177941 1.108638 6.168161 5.691925 5.780056 21 H 6.294756 5.849560 1.776168 3.086684 4.044051 22 H 6.638143 6.585196 2.609843 1.774160 2.574217 23 H 6.614084 6.123870 4.039784 3.059708 1.772167 24 H 3.801472 3.421723 4.328278 3.002970 2.454346 25 H 2.179312 1.110511 6.010448 6.188002 6.816494 26 H 1.106979 2.174947 5.507621 4.612974 5.281256 27 H 2.180181 3.493703 5.098068 4.973032 6.577708 28 H 2.943129 3.642174 3.089137 2.558916 4.358309 29 H 5.614828 4.632735 3.865354 4.133202 3.858987 30 H 3.501323 2.179675 4.623788 4.879796 5.120533 16 17 18 19 20 16 H 0.000000 17 H 5.840803 0.000000 18 H 6.547578 2.415130 0.000000 19 H 6.257095 4.327662 2.526716 0.000000 20 H 4.263026 4.891143 3.828957 2.592111 0.000000 21 H 4.387451 4.125702 6.046784 7.376669 6.404256 22 H 4.352012 4.784641 6.857064 7.722913 6.973287 23 H 2.441758 5.811233 7.326777 7.681240 6.180679 24 H 1.773202 4.469650 5.114512 4.784347 3.328829 25 H 5.428330 4.322030 2.743198 2.421304 1.769517 26 H 4.915147 3.831169 3.088002 1.770343 2.418833 27 H 6.700830 2.611260 1.770248 2.488709 4.327544 28 H 4.960890 1.771036 3.074556 3.894893 4.358540 29 H 2.493993 5.024048 6.017229 6.624927 4.810807 30 H 3.432020 4.169817 4.034447 4.330025 2.488669 21 22 23 24 25 21 H 0.000000 22 H 2.450071 0.000000 23 H 3.035372 2.395221 0.000000 24 H 4.272343 4.025632 3.089400 0.000000 25 H 6.419245 7.439013 6.991922 4.456053 0.000000 26 H 6.317634 6.263520 6.203638 3.281198 3.074733 27 H 6.448179 6.613288 7.338905 5.019812 3.884778 28 H 4.375386 4.204304 5.082559 3.338051 4.439247 29 H 2.704416 4.047872 2.731473 3.111681 5.180815 30 H 4.421436 5.673370 4.824367 3.036819 2.523828 26 27 28 29 30 26 H 0.000000 27 H 2.527077 0.000000 28 H 2.758620 2.419527 0.000000 29 H 5.645017 6.667973 4.928631 0.000000 30 H 3.887305 5.000643 4.198732 2.691518 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 -1.317492 -1.068850 -0.835359 2 6 0 -0.862052 0.252872 -0.911244 3 6 0 -1.933964 1.269879 -0.814727 4 6 0 -2.502347 0.988862 0.624075 5 6 0 -2.713608 -0.503223 0.993885 6 6 0 -1.555325 -1.484025 0.581284 7 6 0 1.077934 -0.933932 -0.774272 8 6 0 0.517069 0.292645 -0.549391 9 6 0 1.210507 1.451673 0.090053 10 6 0 2.707778 1.173079 0.300848 11 6 0 2.931836 -0.256561 0.814114 12 6 0 2.417370 -1.293741 -0.197823 13 1 0 -1.578041 2.308767 -0.896068 14 1 0 -1.805870 1.438416 1.356284 15 1 0 -2.860810 -0.581370 2.084951 16 1 0 -1.878159 -2.531098 0.684752 17 1 0 1.075840 2.358224 -0.533199 18 1 0 3.249933 1.313461 -0.654209 19 1 0 4.004721 -0.425604 1.016193 20 1 0 2.359217 -2.290120 0.284801 21 1 0 -2.723621 1.133397 -1.574981 22 1 0 -3.463080 1.521819 0.728316 23 1 0 -3.648414 -0.857255 0.521575 24 1 0 -0.684828 -1.345237 1.245057 25 1 0 3.148032 -1.402375 -1.027019 26 1 0 2.408162 -0.389615 1.780274 27 1 0 3.133059 1.905456 1.010021 28 1 0 0.725114 1.674923 1.062627 29 1 0 -2.003721 -1.473438 -1.570373 30 1 0 0.676228 -1.690414 -1.447646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7511350 0.6554774 0.5777754 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.489699140982 -2.019833733332 -1.578600026599 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 -1.629042121755 0.477858819044 -1.722001894193 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 -3.654662125456 2.399723645325 -1.539611197025 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 -4.728750365779 1.868678540829 1.179330542423 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 -5.127975966844 -0.950953452299 1.878170163626 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 -2.939138423231 -2.804400753694 1.098467271471 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 C7 Shell 7 SP 6 bf 25 - 28 2.036999985849 -1.764875933457 -1.463162326319 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 C8 Shell 8 SP 6 bf 29 - 32 0.977118876848 0.553018740780 -1.038198823830 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 C9 Shell 9 SP 6 bf 33 - 36 2.287526917876 2.743264162814 0.170175213487 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 C10 Shell 10 SP 6 bf 37 - 40 5.116959023125 2.216797631458 0.568520033669 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 C11 Shell 11 SP 6 bf 41 - 44 5.540367119555 -0.484830462464 1.538452206991 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 C12 Shell 12 SP 6 bf 45 - 48 4.568167157742 -2.444816554870 -0.373831586743 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 H13 Shell 13 S 6 bf 49 - 49 -2.982065013736 4.362937407871 -1.693323410400 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 50 - 50 -3.412599527156 2.718212404117 2.563005024457 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 51 - 51 -5.406147441882 -1.098629863782 3.939986096529 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 H16 Shell 16 S 6 bf 52 - 52 -3.549206387864 -4.783081928374 1.293993454988 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 H17 Shell 17 S 6 bf 53 - 53 2.033043271118 4.456397293516 -1.007600378286 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 H18 Shell 18 S 6 bf 54 - 54 6.141483510554 2.482081104218 -1.236276137626 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 H19 Shell 19 S 6 bf 55 - 55 7.567825922545 -0.804275558309 1.920326174198 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 H20 Shell 20 S 6 bf 56 - 56 4.458273801413 -4.327699982861 0.538195598415 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 H21 Shell 21 S 6 bf 57 - 57 -5.146897609785 2.141810132435 -2.976283048456 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 H22 Shell 22 S 6 bf 58 - 58 -6.544272562417 2.875821419931 1.376317484241 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 -6.894503334204 -1.619976869007 0.985633613802 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 -1.294137478059 -2.542129541470 2.352816455875 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 5.948918221180 -2.650105146105 -1.940784937227 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 4.550766661616 -0.736266024209 3.364230007539 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 5.920623725354 3.600789539455 1.908662784506 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 1.370267106268 3.165145576797 2.008073717452 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 -3.786484061117 -2.784394172486 -2.967575190435 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 1.277885574480 -3.194419692549 -2.735654771325 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 415.7524380724 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) = 0.847074910991E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 1.0019 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=8.93D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.43D-03 Max=2.92D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.27D-04 Max=4.12D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.09D-05 Max=1.11D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.40D-05 Max=2.24D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.17D-06 Max=5.85D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.73D-07 Max=9.04D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 73 RMS=1.31D-07 Max=1.97D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 16 RMS=1.97D-08 Max=2.20D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.34D-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 -- -1.10213 -1.06283 -0.97959 -0.96215 -0.93673 Alpha occ. eigenvalues -- -0.88774 -0.80629 -0.77601 -0.74756 -0.73157 Alpha occ. eigenvalues -- -0.67818 -0.62856 -0.60037 -0.55981 -0.55429 Alpha occ. eigenvalues -- -0.55128 -0.53100 -0.52745 -0.50626 -0.50089 Alpha occ. eigenvalues -- -0.47910 -0.47333 -0.46768 -0.45583 -0.44787 Alpha occ. eigenvalues -- -0.43413 -0.42578 -0.41871 -0.41192 -0.40598 Alpha occ. eigenvalues -- -0.39847 -0.34024 -0.27616 Alpha virt. eigenvalues -- 0.00635 0.07166 0.14518 0.15010 0.15260 Alpha virt. eigenvalues -- 0.15482 0.15820 0.16942 0.17411 0.17922 Alpha virt. eigenvalues -- 0.18438 0.18996 0.19753 0.20848 0.21210 Alpha virt. eigenvalues -- 0.21389 0.21478 0.21974 0.22429 0.22517 Alpha virt. eigenvalues -- 0.22596 0.22716 0.23282 0.23592 0.23832 Alpha virt. eigenvalues -- 0.24018 0.24046 0.24146 0.24304 0.24404 Alpha virt. eigenvalues -- 0.24603 0.25131 0.25418 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.10213 -1.06283 -0.97959 -0.96215 -0.93673 1 1 C 1S 0.32325 -0.16163 -0.17155 -0.14545 -0.11428 2 1PX 0.02590 0.03993 -0.10529 0.03027 0.02820 3 1PY 0.10394 -0.03993 -0.06294 0.08863 0.07702 4 1PZ 0.06923 -0.04617 0.02817 -0.08969 -0.09787 5 2 C 1S 0.39360 -0.12943 -0.24133 0.18684 0.10568 6 1PX 0.00145 0.11660 -0.16287 0.00726 -0.08533 7 1PY -0.05771 0.01070 0.11937 0.14523 0.09175 8 1PZ 0.06668 -0.01800 -0.00131 0.00680 -0.02505 9 3 C 1S 0.25889 -0.19690 0.16093 0.30478 0.34328 10 1PX 0.03908 0.00539 -0.07764 0.04326 -0.01164 11 1PY -0.07839 0.04805 0.02522 0.00686 0.00500 12 1PZ 0.04497 -0.03697 0.07163 0.00925 0.02179 13 4 C 1S 0.23995 -0.21585 0.33817 0.10146 0.19450 14 1PX 0.03676 -0.01430 -0.02065 0.04005 0.02311 15 1PY -0.04908 0.04071 -0.03014 0.08821 0.08505 16 1PZ -0.04187 0.02939 0.00469 -0.07973 -0.08737 17 5 C 1S 0.23797 -0.21521 0.28836 -0.22124 -0.17040 18 1PX 0.05577 -0.03266 -0.01155 -0.03936 -0.04401 19 1PY 0.01498 -0.01842 0.06620 0.09355 0.12015 20 1PZ -0.04772 0.03371 -0.00069 0.00039 -0.00786 21 6 C 1S 0.26720 -0.18131 0.04476 -0.33615 -0.32751 22 1PX -0.00413 0.03366 -0.08341 0.03253 0.02887 23 1PY 0.07570 -0.04834 0.02201 -0.00556 0.00210 24 1PZ -0.05480 0.02324 0.06432 0.00724 -0.00076 25 7 C 1S 0.25541 0.23055 -0.28694 -0.16524 0.17119 26 1PX -0.04706 0.08095 0.12322 -0.08176 0.09574 27 1PY 0.07622 0.05133 -0.07776 0.08947 -0.06612 28 1PZ 0.02687 0.05051 0.02298 -0.02075 0.01337 29 8 C 1S 0.34574 0.18968 -0.32909 0.18042 -0.06652 30 1PX -0.05232 0.13570 0.08325 -0.03897 -0.03477 31 1PY -0.05406 -0.00327 0.13870 0.15642 -0.09901 32 1PZ -0.00215 0.03301 0.06888 0.02608 -0.05234 33 9 C 1S 0.19093 0.28107 0.07650 0.33686 -0.31426 34 1PX -0.01366 0.07068 0.10299 -0.02578 -0.04144 35 1PY -0.05992 -0.06346 0.04636 0.00518 -0.01513 36 1PZ -0.01847 -0.00191 0.05030 -0.01798 -0.00880 37 10 C 1S 0.14218 0.34769 0.27590 0.13104 -0.21929 38 1PX -0.03760 -0.04866 0.01476 -0.08317 0.07635 39 1PY -0.02989 -0.06933 -0.03141 0.07767 -0.08056 40 1PZ -0.00442 0.00261 0.02760 -0.01793 0.01085 41 11 C 1S 0.13726 0.35416 0.26179 -0.15966 0.12598 42 1PX -0.03110 -0.04781 0.01143 0.00219 -0.00248 43 1PY 0.00987 0.02685 0.05082 0.10083 -0.13448 44 1PZ -0.03114 -0.06543 -0.00946 0.03342 -0.03595 45 12 C 1S 0.14801 0.31609 0.05506 -0.31996 0.34703 46 1PX -0.03631 -0.01704 0.08905 0.01074 -0.00797 47 1PY 0.04078 0.08002 0.03118 0.00654 -0.01637 48 1PZ 0.00198 0.02591 0.06428 -0.00460 -0.00221 49 13 H 1S 0.09242 -0.06448 0.06976 0.15248 0.15293 50 14 H 1S 0.10312 -0.08453 0.14294 0.05389 0.08010 51 15 H 1S 0.08545 -0.08149 0.13141 -0.10219 -0.08348 52 16 H 1S 0.08902 -0.06583 0.02581 -0.15585 -0.15533 53 17 H 1S 0.07322 0.09918 0.03345 0.16372 -0.14050 54 18 H 1S 0.05854 0.14429 0.11418 0.05034 -0.08788 55 19 H 1S 0.04684 0.13435 0.12063 -0.07675 0.06374 56 20 H 1S 0.05398 0.11629 0.02199 -0.14979 0.16416 57 21 H 1S 0.09827 -0.08290 0.07386 0.11758 0.15081 58 22 H 1S 0.08445 -0.08372 0.15790 0.04633 0.09577 59 23 H 1S 0.09670 -0.09112 0.12693 -0.09947 -0.07607 60 24 H 1S 0.11770 -0.06148 0.00374 -0.13770 -0.13435 61 25 H 1S 0.05556 0.12661 0.02873 -0.13894 0.15497 62 26 H 1S 0.05923 0.14571 0.10848 -0.06321 0.04803 63 27 H 1S 0.04958 0.13089 0.12748 0.06431 -0.10876 64 28 H 1S 0.08208 0.10446 0.04157 0.15128 -0.13523 65 29 H 1S 0.10706 -0.06599 -0.04434 -0.06362 -0.04364 66 30 H 1S 0.10358 0.06023 -0.14017 -0.08918 0.07660 6 7 8 9 10 O O O O O Eigenvalues -- -0.88774 -0.80629 -0.77601 -0.74756 -0.73157 1 1 C 1S 0.32219 -0.00002 0.16832 0.32417 -0.14509 2 1PX -0.03092 -0.09231 -0.02192 -0.04903 -0.00650 3 1PY 0.06528 -0.10241 -0.05721 0.11243 0.13193 4 1PZ -0.00539 0.08160 -0.04160 -0.14226 -0.09655 5 2 C 1S 0.22951 -0.10420 -0.15035 0.13477 0.17948 6 1PX -0.16332 -0.13906 -0.13412 -0.09009 -0.06366 7 1PY -0.07124 0.13359 -0.12315 -0.20242 0.10920 8 1PZ -0.02812 -0.00219 -0.05398 -0.01772 -0.07729 9 3 C 1S 0.15008 0.23480 0.04252 -0.26200 0.14109 10 1PX 0.06318 0.00695 -0.11650 0.02556 0.10615 11 1PY -0.06699 0.05558 0.01682 -0.16180 -0.06648 12 1PZ -0.09312 -0.06947 0.02396 0.04320 -0.20640 13 4 C 1S -0.27606 -0.17763 0.11908 0.08368 -0.34863 14 1PX 0.06371 0.06405 -0.02696 -0.04940 -0.01458 15 1PY 0.03908 0.05251 0.06396 -0.09007 -0.21791 16 1PZ -0.11375 -0.12026 -0.02972 0.10078 -0.06096 17 5 C 1S -0.28668 -0.13191 -0.12285 0.06497 0.36779 18 1PX 0.05981 0.07941 0.00382 -0.08104 -0.13996 19 1PY -0.09313 -0.13848 0.05785 0.13609 -0.14094 20 1PZ -0.06195 -0.03883 -0.04749 -0.03103 0.07216 21 6 C 1S 0.09580 0.25868 -0.02331 -0.28373 -0.16698 22 1PX 0.06023 0.01002 0.03917 -0.03547 -0.18229 23 1PY -0.01763 -0.07757 -0.02036 0.11888 0.08440 24 1PZ -0.12015 0.00534 -0.09734 -0.17242 0.10850 25 7 C 1S -0.27320 -0.04062 0.28921 -0.18018 0.04372 26 1PX -0.02733 0.18331 0.02842 0.08383 0.05183 27 1PY -0.05803 -0.11987 -0.11875 -0.11480 -0.03310 28 1PZ -0.01166 0.04393 -0.06745 0.00673 -0.03637 29 8 C 1S -0.22942 -0.12023 -0.20957 -0.14004 -0.02747 30 1PX -0.13270 0.09778 0.13095 -0.06444 -0.04695 31 1PY 0.02244 0.18102 -0.18499 0.13685 -0.00572 32 1PZ -0.01916 0.09429 -0.04687 0.04037 -0.07197 33 9 C 1S -0.15599 0.29146 -0.06790 0.20254 -0.06795 34 1PX 0.08514 -0.06661 0.23917 -0.02916 0.07643 35 1PY 0.04338 0.07655 0.06237 0.11330 0.02087 36 1PZ 0.04692 -0.00219 0.04067 0.03319 -0.02761 37 10 C 1S 0.19745 -0.16348 0.33966 -0.07471 0.13472 38 1PX 0.10068 -0.15019 0.03561 -0.09267 0.05279 39 1PY -0.05096 0.08150 0.15577 0.06776 0.06332 40 1PZ 0.05579 -0.06348 -0.05659 -0.02584 -0.04257 41 11 C 1S 0.27420 -0.21162 -0.30400 -0.07241 -0.11575 42 1PX 0.05558 -0.06506 -0.03600 -0.01454 0.00279 43 1PY 0.06033 -0.13551 0.16920 -0.10986 0.04811 44 1PZ 0.03350 -0.07282 -0.08910 -0.03972 -0.06934 45 12 C 1S -0.07344 0.28544 -0.01877 0.19646 0.06179 46 1PX 0.11565 -0.01533 -0.16370 0.08361 -0.01784 47 1PY 0.02885 -0.10199 -0.03976 -0.10160 -0.03313 48 1PZ 0.09060 -0.06071 -0.18295 0.00076 -0.08103 49 13 H 1S 0.04589 0.14418 0.00427 -0.20337 0.05532 50 14 H 1S -0.13873 -0.08664 0.04318 0.03774 -0.24375 51 15 H 1S -0.16552 -0.08254 -0.08621 0.01180 0.22906 52 16 H 1S 0.03711 0.15880 -0.01157 -0.20018 -0.08672 53 17 H 1S -0.06864 0.17312 -0.03059 0.13422 -0.01499 54 18 H 1S 0.08552 -0.07664 0.20284 -0.04063 0.10422 55 19 H 1S 0.15213 -0.12782 -0.18311 -0.03555 -0.06328 56 20 H 1S -0.02798 0.16554 -0.02915 0.13975 0.02511 57 21 H 1S 0.08153 0.12535 0.05752 -0.13379 0.10830 58 22 H 1S -0.15253 -0.10541 0.08452 0.04306 -0.21924 59 23 H 1S -0.12610 -0.06207 -0.05484 0.05253 0.24667 60 24 H 1S 0.02331 0.11582 -0.02906 -0.19868 -0.11917 61 25 H 1S -0.02826 0.15189 0.01114 0.12635 0.05970 62 26 H 1S 0.12042 -0.10250 -0.18495 -0.04054 -0.09431 63 27 H 1S 0.11207 -0.09976 0.20130 -0.03820 0.08302 64 28 H 1S -0.06320 0.15261 -0.06218 0.12851 -0.06806 65 29 H 1S 0.14896 0.02482 0.11585 0.20155 -0.05671 66 30 H 1S -0.08759 -0.02281 0.20455 -0.04873 0.02773 11 12 13 14 15 O O O O O Eigenvalues -- -0.67818 -0.62856 -0.60037 -0.55981 -0.55429 1 1 C 1S 0.19765 0.08898 0.07720 0.04388 -0.10461 2 1PX -0.15033 -0.13435 0.00130 -0.13331 0.08595 3 1PY -0.13421 -0.07499 -0.20512 -0.08055 0.12641 4 1PZ -0.13488 -0.00655 -0.12643 -0.11049 0.20890 5 2 C 1S -0.23888 -0.05490 -0.04370 -0.00080 -0.06865 6 1PX -0.13624 0.03329 0.26693 -0.13950 -0.08229 7 1PY -0.07623 0.00870 0.01579 0.15816 -0.08528 8 1PZ -0.09592 0.00949 -0.09638 -0.03953 0.05612 9 3 C 1S 0.12162 -0.00574 0.00666 -0.00691 0.00717 10 1PX -0.18232 -0.06495 -0.05695 0.28823 -0.22662 11 1PY 0.06037 0.00411 0.24805 -0.01407 -0.19533 12 1PZ -0.12162 0.00937 -0.07823 0.08345 0.03366 13 4 C 1S -0.08618 0.02891 0.00079 0.00186 0.02942 14 1PX -0.11302 -0.05901 -0.17809 0.32629 -0.08951 15 1PY -0.03575 0.01697 0.15864 -0.01256 -0.18856 16 1PZ -0.10534 -0.04383 0.04441 0.16929 -0.23077 17 5 C 1S 0.08410 -0.02722 -0.00466 0.01772 0.00998 18 1PX -0.14510 -0.03492 -0.19446 0.17318 0.07237 19 1PY -0.04836 -0.00898 -0.07368 0.00409 0.07851 20 1PZ -0.06948 -0.09390 0.05010 0.13094 -0.26033 21 6 C 1S -0.11718 0.00533 -0.00024 -0.01967 0.04267 22 1PX -0.12250 -0.06869 -0.05603 -0.09073 0.06383 23 1PY -0.01649 -0.03201 -0.21766 0.03059 0.18395 24 1PZ -0.15297 -0.11346 -0.06418 0.01372 -0.01450 25 7 C 1S 0.16187 -0.19613 -0.03378 0.13467 0.07792 26 1PX -0.03011 0.09617 -0.14744 0.09376 -0.06523 27 1PY 0.08423 0.31586 -0.07389 -0.09523 -0.01238 28 1PZ 0.00971 0.12685 -0.19814 -0.16148 -0.13675 29 8 C 1S 0.00813 0.22801 0.07262 -0.07341 -0.04452 30 1PX 0.27756 0.14399 -0.15570 0.11090 0.07501 31 1PY -0.06907 0.07769 0.07173 0.11559 -0.02518 32 1PZ 0.05007 0.01563 -0.16715 -0.05252 -0.05017 33 9 C 1S 0.10788 -0.11008 0.01145 0.03070 0.08202 34 1PX -0.03458 0.02865 -0.10119 -0.08022 -0.03506 35 1PY -0.06711 -0.26531 0.18423 0.04093 0.17623 36 1PZ 0.02521 -0.23623 -0.13642 -0.16104 -0.16414 37 10 C 1S -0.17014 0.06611 -0.01858 -0.06501 -0.08395 38 1PX -0.14178 0.06225 0.17195 0.06318 0.06188 39 1PY -0.12869 -0.10896 0.10767 -0.17218 -0.00604 40 1PZ 0.06873 -0.25253 -0.05292 -0.13567 -0.17056 41 11 C 1S 0.15516 -0.08904 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-0.08232 0.07800 0.10613 -0.00293 10 1PX -0.21451 -0.11306 0.07945 0.02156 0.13418 11 1PY -0.15161 -0.18485 0.13672 0.15597 -0.06343 12 1PZ -0.08880 0.03025 -0.03145 0.01474 0.02482 13 4 C 1S -0.02891 -0.10231 0.11067 -0.04804 0.08593 14 1PX 0.18752 0.22629 -0.13598 0.10052 -0.15506 15 1PY 0.00702 -0.04989 0.05372 -0.07411 0.07202 16 1PZ -0.00644 0.08910 -0.02264 0.05285 -0.02582 17 5 C 1S -0.02413 -0.10542 0.07443 -0.03460 0.04701 18 1PX 0.03978 -0.09219 0.03945 -0.07779 0.04407 19 1PY 0.08488 0.00159 -0.02507 -0.04677 -0.00556 20 1PZ 0.13730 -0.30290 0.14106 -0.16396 0.10171 21 6 C 1S 0.05759 -0.07275 0.01996 -0.06833 0.02600 22 1PX -0.12335 0.05280 -0.03521 0.06765 0.00250 23 1PY -0.03449 0.13239 -0.10568 0.09806 -0.05069 24 1PZ -0.12525 0.10907 -0.03700 0.09682 -0.03249 25 7 C 1S -0.18007 0.12285 -0.16265 -0.12153 0.34950 26 1PX -0.00981 -0.01068 0.04904 0.13397 0.01538 27 1PY -0.00647 0.11931 -0.08464 -0.13356 0.20990 28 1PZ 0.07574 0.01419 -0.01350 0.04207 0.11402 29 8 C 1S -0.00589 -0.10809 0.17519 0.25351 -0.22696 30 1PX 0.25030 -0.06599 0.02138 -0.12725 -0.22291 31 1PY -0.01243 0.11515 -0.07805 -0.11713 0.26857 32 1PZ 0.01081 0.00769 -0.05672 -0.06848 -0.01830 33 9 C 1S -0.12072 0.02988 -0.12360 -0.14042 0.14000 34 1PX -0.01192 -0.03410 -0.04370 0.12315 0.05413 35 1PY 0.02311 -0.07540 -0.11308 -0.10343 -0.08267 36 1PZ 0.07580 0.19166 0.28527 -0.00186 0.13823 37 10 C 1S -0.05025 -0.02140 -0.02300 -0.07862 -0.11291 38 1PX -0.07783 0.01584 -0.06075 0.02358 0.11400 39 1PY -0.13907 -0.05397 -0.11101 -0.05797 -0.05649 40 1PZ -0.12523 -0.22451 -0.31894 -0.08072 -0.12580 41 11 C 1S -0.11596 -0.00721 -0.06539 -0.07267 -0.03160 42 1PX -0.10293 0.09233 0.18284 -0.30026 -0.31352 43 1PY -0.00633 0.03491 0.07235 0.04792 0.01500 44 1PZ 0.04471 -0.06277 -0.04309 0.11728 0.01753 45 12 C 1S -0.03792 -0.05673 0.07409 0.03252 -0.23348 46 1PX 0.02496 -0.06989 -0.08997 0.17884 0.14081 47 1PY 0.20252 -0.08221 -0.02976 0.08027 0.02055 48 1PZ -0.14406 0.16283 0.15162 -0.12346 -0.00678 49 13 H 1S 0.29904 0.24659 -0.20148 -0.21364 0.01423 50 14 H 1S -0.10279 -0.10444 0.01376 -0.03756 0.03341 51 15 H 1S -0.10160 0.33267 -0.17185 0.15749 -0.11504 52 16 H 1S -0.11052 0.17733 -0.11321 0.14965 -0.05691 53 17 H 1S 0.10216 0.13145 0.32669 0.18249 0.04003 54 18 H 1S -0.03159 -0.18000 -0.22088 -0.02044 -0.07256 55 19 H 1S 0.16869 -0.07067 -0.10558 0.30866 0.28750 56 20 H 1S 0.25311 -0.10276 -0.15050 0.10684 0.18609 57 21 H 1S -0.13035 -0.03175 0.00497 -0.02682 0.09875 58 22 H 1S 0.16475 0.26113 -0.19758 0.14085 -0.20244 59 23 H 1S 0.13531 -0.13692 0.03958 -0.12098 0.04662 60 24 H 1S 0.13391 -0.07678 0.05504 -0.07641 0.00937 61 25 H 1S -0.08791 0.19361 0.10945 -0.21545 0.06736 62 26 H 1S -0.01599 0.10767 0.17702 -0.18784 -0.14289 63 27 H 1S 0.21958 0.18422 0.29454 0.12087 0.15235 64 28 H 1S 0.01151 -0.18385 -0.15548 0.16151 -0.17597 65 29 H 1S -0.02697 0.05992 -0.07076 -0.04228 -0.03190 66 30 H 1S 0.18997 -0.01772 0.08564 0.08050 -0.06993 56 57 58 59 60 V V V V V Eigenvalues -- 0.23282 0.23592 0.23832 0.24018 0.24046 1 1 C 1S -0.28870 0.15435 0.10008 0.02731 -0.03808 2 1PX -0.07837 -0.03662 0.05481 -0.01719 0.01315 3 1PY -0.30236 0.02865 0.10288 -0.03607 0.00015 4 1PZ -0.04409 -0.01247 -0.00287 -0.04123 -0.00879 5 2 C 1S 0.26021 -0.08491 -0.08955 0.00041 0.04083 6 1PX -0.22229 0.00287 -0.04128 0.00706 0.01035 7 1PY -0.25858 0.07705 0.15817 -0.02585 0.00147 8 1PZ 0.00768 -0.04552 -0.01582 0.00277 0.00482 9 3 C 1S -0.24787 -0.13944 -0.28271 0.13820 -0.03604 10 1PX 0.17762 0.07498 0.03831 0.00378 0.00203 11 1PY 0.16464 -0.04955 -0.13333 0.09459 0.00575 12 1PZ 0.16570 0.15377 0.05569 0.00585 0.06667 13 4 C 1S 0.04728 -0.31233 0.30427 -0.09223 -0.25782 14 1PX -0.10719 -0.04506 -0.03364 -0.09845 -0.01578 15 1PY -0.03726 -0.13266 0.12866 -0.14231 -0.11112 16 1PZ -0.08393 -0.19043 0.09674 -0.02093 -0.14170 17 5 C 1S -0.08439 0.00057 -0.25076 -0.45096 0.00923 18 1PX -0.02689 0.09500 0.14252 0.27595 0.01872 19 1PY -0.02890 0.08849 0.02537 0.12193 0.07833 20 1PZ -0.02911 0.09465 -0.05488 -0.06590 0.04499 21 6 C 1S 0.07363 -0.12273 0.06449 0.03696 0.07533 22 1PX 0.19864 -0.10281 -0.06814 -0.10996 -0.02878 23 1PY 0.25928 -0.02569 -0.08506 -0.00270 -0.05530 24 1PZ 0.02735 -0.02135 0.03649 0.01165 -0.00789 25 7 C 1S -0.07953 0.02718 -0.01798 0.02188 0.05527 26 1PX 0.01773 0.03513 -0.02713 0.00764 -0.14593 27 1PY 0.04286 0.12425 0.01126 -0.07694 -0.04349 28 1PZ 0.06981 0.05775 -0.01988 -0.03096 -0.08841 29 8 C 1S 0.05142 -0.03991 0.03208 0.03296 -0.02254 30 1PX 0.02855 -0.08398 -0.04699 0.01664 0.05330 31 1PY 0.03314 0.08390 -0.01479 -0.02265 0.02231 32 1PZ -0.01772 0.01648 0.00445 -0.00537 0.00936 33 9 C 1S -0.02071 -0.26899 -0.11531 0.07564 0.13684 34 1PX -0.00310 0.08378 0.02927 0.00340 -0.08535 35 1PY 0.02496 -0.18505 -0.06339 0.04385 0.07901 36 1PZ 0.05366 -0.06691 -0.06672 0.04498 0.12822 37 10 C 1S -0.00454 0.07083 0.12684 -0.15962 0.16109 38 1PX -0.01547 -0.01518 0.04557 -0.06006 0.11746 39 1PY -0.01467 0.07767 0.05081 -0.04789 0.00654 40 1PZ -0.01469 0.08912 -0.01568 -0.01276 -0.16493 41 11 C 1S -0.00681 -0.07735 -0.06382 0.15136 -0.04466 42 1PX 0.02650 0.03229 -0.03707 0.03408 -0.08839 43 1PY -0.00537 -0.01055 0.01649 -0.00043 0.04091 44 1PZ -0.01877 -0.12635 0.01955 0.06420 0.13924 45 12 C 1S 0.00220 -0.08955 0.18047 -0.09620 0.37944 46 1PX -0.01721 -0.03541 0.05945 -0.02855 0.13446 47 1PY -0.00120 -0.01765 -0.06867 0.04336 -0.11022 48 1PZ -0.01213 0.05315 -0.03384 0.00172 -0.09188 49 13 H 1S -0.01860 0.09059 0.27191 -0.15627 0.01638 50 14 H 1S 0.08786 0.35276 -0.28677 0.16313 0.28881 51 15 H 1S 0.08097 -0.07956 0.21797 0.34766 -0.04138 52 16 H 1S 0.21781 0.03273 -0.13464 -0.06547 -0.09742 53 17 H 1S 0.02380 0.26236 0.07564 -0.05157 -0.07594 54 18 H 1S -0.00161 0.01064 -0.11604 0.12312 -0.26054 55 19 H 1S -0.01661 0.03467 0.07661 -0.13246 0.09858 56 20 H 1S 0.00033 0.01553 -0.14420 0.09106 -0.26370 57 21 H 1S 0.39212 0.21072 0.21820 -0.07393 0.05534 58 22 H 1S -0.10210 0.21477 -0.27188 0.02965 0.18828 59 23 H 1S 0.01221 0.11797 0.25151 0.47979 0.03879 60 24 H 1S -0.25603 0.16316 -0.00325 0.03666 -0.01347 61 25 H 1S -0.00008 0.10622 -0.16849 0.07872 -0.36119 62 26 H 1S 0.03343 0.14880 0.01595 -0.13197 -0.09020 63 27 H 1S 0.02346 -0.13962 -0.11467 0.15205 -0.04267 64 28 H 1S -0.03699 0.25501 0.15442 -0.09217 -0.22931 65 29 H 1S 0.03309 -0.15040 -0.02101 -0.07513 0.03288 66 30 H 1S 0.14023 0.09927 0.00236 -0.08149 -0.15526 61 62 63 64 65 V V V V V Eigenvalues -- 0.24146 0.24304 0.24404 0.24603 0.25131 1 1 C 1S -0.06868 -0.19628 0.01092 0.02050 0.24157 2 1PX -0.02848 0.13719 0.01155 -0.04977 -0.06789 3 1PY -0.04553 0.12673 0.07071 0.00761 0.06983 4 1PZ 0.01165 0.01597 0.00209 -0.00594 -0.13903 5 2 C 1S 0.04344 -0.03690 -0.06468 -0.01270 -0.12517 6 1PX 0.07806 -0.02445 0.02341 0.08036 -0.05912 7 1PY -0.11032 -0.03823 0.02888 -0.02424 0.20696 8 1PZ 0.02792 -0.00093 -0.00796 0.02243 -0.00353 9 3 C 1S 0.25300 0.06410 -0.01253 0.10176 -0.17385 10 1PX -0.02934 -0.00295 0.01224 -0.00605 0.00153 11 1PY 0.08142 0.01500 -0.04627 -0.00377 -0.06351 12 1PZ -0.09384 -0.01019 0.01204 -0.04298 0.06324 13 4 C 1S 0.02820 -0.09667 -0.03884 0.01532 -0.06358 14 1PX -0.03079 0.05070 0.00780 -0.00733 0.01489 15 1PY -0.03628 -0.02717 -0.00032 0.00325 -0.00669 16 1PZ 0.06707 -0.01958 -0.01812 0.02860 -0.06854 17 5 C 1S -0.14991 -0.01993 0.02499 -0.00552 0.03291 18 1PX 0.07640 -0.07018 -0.01649 0.01118 -0.03000 19 1PY 0.00103 0.08670 0.01993 -0.01219 0.03499 20 1PZ -0.04817 -0.02974 0.00672 -0.00461 0.00982 21 6 C 1S -0.02289 0.49096 0.08528 -0.03831 0.14028 22 1PX -0.00946 0.09935 0.01497 -0.00391 0.06575 23 1PY 0.04883 -0.20394 -0.06105 0.00898 -0.06239 24 1PZ -0.01277 0.10440 0.02557 -0.00750 0.10450 25 7 C 1S -0.07176 0.02488 -0.07054 -0.18215 -0.20795 26 1PX 0.05159 0.02269 0.00315 0.07766 0.17488 27 1PY 0.15909 0.02884 0.24547 0.33812 -0.07368 28 1PZ 0.10982 0.03758 0.11734 0.24182 0.06855 29 8 C 1S -0.10889 0.00907 -0.09885 -0.15743 0.11822 30 1PX 0.00145 -0.03959 -0.10830 -0.05551 -0.06867 31 1PY 0.00583 0.05369 0.04415 0.00422 -0.29147 32 1PZ -0.02104 0.00691 -0.00850 -0.05133 -0.10798 33 9 C 1S 0.08478 -0.14333 0.08966 0.02123 0.33592 34 1PX -0.07458 0.03334 0.08234 -0.07562 -0.10556 35 1PY 0.01758 -0.07749 -0.01635 -0.11363 0.10192 36 1PZ -0.02286 -0.01842 -0.05190 0.00681 0.00726 37 10 C 1S 0.19454 0.06968 -0.41805 0.14696 0.02989 38 1PX 0.10169 0.00426 -0.16064 0.07536 0.09096 39 1PY 0.01577 0.04386 -0.12859 0.13744 -0.01648 40 1PZ 0.07664 0.00482 0.12215 -0.08396 0.02321 41 11 C 1S -0.39282 0.01519 -0.03949 0.33892 -0.05889 42 1PX -0.06467 0.01251 0.03463 0.02118 -0.02911 43 1PY 0.00150 -0.03053 0.12257 -0.08854 -0.03947 44 1PZ -0.23459 -0.02136 -0.08935 0.17395 -0.05078 45 12 C 1S 0.03154 -0.10988 0.24470 0.01496 -0.15716 46 1PX 0.01285 -0.02479 0.05399 -0.02344 -0.04682 47 1PY -0.02351 0.03469 -0.18931 -0.10092 0.08351 48 1PZ 0.05606 0.01332 -0.01195 -0.13909 0.02434 49 13 H 1S -0.20696 -0.05499 0.04068 -0.05940 0.15306 50 14 H 1S -0.02087 0.05108 0.03051 -0.01994 0.07671 51 15 H 1S 0.13337 0.04389 -0.01949 0.00587 -0.02608 52 16 H 1S 0.04555 -0.44102 -0.09568 0.02819 -0.11138 53 17 H 1S -0.06710 0.13307 -0.07289 0.06133 -0.26385 54 18 H 1S -0.11405 -0.05117 0.42852 -0.18573 -0.03217 55 19 H 1S 0.31938 -0.02077 0.01682 -0.24162 0.05324 56 20 H 1S -0.06727 0.08679 -0.27045 -0.02607 0.13143 57 21 H 1S -0.21539 -0.05112 0.01442 -0.08670 0.12910 58 22 H 1S -0.02667 0.10309 0.02973 -0.01403 0.04786 59 23 H 1S 0.12919 -0.01822 -0.01807 0.00689 -0.02237 60 24 H 1S 0.01278 -0.41583 -0.06897 0.03263 -0.17156 61 25 H 1S -0.00032 0.09125 -0.20415 -0.07670 0.12897 62 26 H 1S 0.39499 0.00921 0.11337 -0.32710 0.05982 63 27 H 1S -0.20296 -0.07066 0.29513 -0.12521 -0.03953 64 28 H 1S -0.06322 0.12522 0.00116 -0.01475 -0.25088 65 29 H 1S 0.02533 0.28810 0.02050 -0.05024 -0.26972 66 30 H 1S 0.23004 0.02745 0.26799 0.48291 0.18802 66 V Eigenvalues -- 0.25418 1 1 C 1S -0.25511 2 1PX 0.30694 3 1PY 0.16493 4 1PZ 0.29974 5 2 C 1S -0.10584 6 1PX -0.17742 7 1PY 0.03184 8 1PZ -0.07708 9 3 C 1S -0.10564 10 1PX 0.03615 11 1PY 0.00065 12 1PZ 0.06201 13 4 C 1S -0.03106 14 1PX -0.02233 15 1PY -0.01178 16 1PZ -0.04158 17 5 C 1S -0.00888 18 1PX 0.05274 19 1PY 0.00791 20 1PZ 0.03174 21 6 C 1S -0.17149 22 1PX -0.17863 23 1PY -0.03675 24 1PZ -0.14167 25 7 C 1S -0.11810 26 1PX 0.12779 27 1PY -0.01664 28 1PZ 0.04798 29 8 C 1S 0.12689 30 1PX -0.12325 31 1PY -0.11032 32 1PZ -0.07714 33 9 C 1S 0.14104 34 1PX -0.02268 35 1PY 0.03955 36 1PZ 0.01778 37 10 C 1S -0.01019 38 1PX 0.03900 39 1PY -0.01202 40 1PZ 0.00162 41 11 C 1S 0.00251 42 1PX -0.01898 43 1PY -0.01598 44 1PZ -0.00832 45 12 C 1S -0.07807 46 1PX -0.01029 47 1PY 0.02353 48 1PZ 0.01137 49 13 H 1S 0.05756 50 14 H 1S 0.05386 51 15 H 1S -0.01679 52 16 H 1S 0.02857 53 17 H 1S -0.09955 54 18 H 1S -0.00494 55 19 H 1S 0.00981 56 20 H 1S 0.05053 57 21 H 1S 0.10364 58 22 H 1S 0.00760 59 23 H 1S 0.03939 60 24 H 1S 0.28753 61 25 H 1S 0.05496 62 26 H 1S -0.00684 63 27 H 1S 0.00321 64 28 H 1S 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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 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 C 4.141124 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.003065 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.263185 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.245980 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.244620 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.275138 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.865594 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870842 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.873941 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.875293 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.860525 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866465 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.878215 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.863553 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.855915 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.875510 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871031 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857148 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 0.859867 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.868424 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.877688 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.859311 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.869948 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845548 Mulliken charges: 1 1 C -0.231062 2 C -0.032076 3 C -0.247437 4 C -0.243437 5 C -0.258478 6 C -0.219579 7 C -0.141124 8 C -0.003065 9 C -0.263185 10 C -0.245980 11 C -0.244620 12 C -0.275138 13 H 0.134406 14 H 0.129158 15 H 0.126059 16 H 0.124707 17 H 0.139475 18 H 0.133535 19 H 0.121785 20 H 0.136447 21 H 0.144085 22 H 0.124490 23 H 0.128969 24 H 0.142852 25 H 0.140133 26 H 0.131576 27 H 0.122312 28 H 0.140689 29 H 0.130052 30 H 0.154452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.101010 2 C -0.032076 3 C 0.031054 4 C 0.010211 5 C -0.003450 6 C 0.047979 7 C 0.013328 8 C -0.003065 9 C 0.016979 10 C 0.009866 11 C 0.008741 12 C 0.001442 APT charges: 1 1 C -0.231062 2 C -0.032076 3 C -0.247437 4 C -0.243437 5 C -0.258478 6 C -0.219579 7 C -0.141124 8 C -0.003065 9 C -0.263185 10 C -0.245980 11 C -0.244620 12 C -0.275138 13 H 0.134406 14 H 0.129158 15 H 0.126059 16 H 0.124707 17 H 0.139475 18 H 0.133535 19 H 0.121785 20 H 0.136447 21 H 0.144085 22 H 0.124490 23 H 0.128969 24 H 0.142852 25 H 0.140133 26 H 0.131576 27 H 0.122312 28 H 0.140689 29 H 0.130052 30 H 0.154452 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.101010 2 C -0.032076 3 C 0.031054 4 C 0.010211 5 C -0.003450 6 C 0.047979 7 C 0.013328 8 C -0.003065 9 C 0.016979 10 C 0.009866 11 C 0.008741 12 C 0.001442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1764 Y= 0.4329 Z= 1.1495 Tot= 1.2409 N-N= 4.157524380724D+02 E-N=-7.476498668293D+02 KE=-4.355378994028D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.102128 -1.168527 2 O -1.062831 -1.129176 3 O -0.979585 -1.036529 4 O -0.962152 -1.028560 5 O -0.936732 -1.003371 6 O -0.887739 -0.948266 7 O -0.806293 -0.858363 8 O -0.776007 -0.828989 9 O -0.747565 -0.807361 10 O -0.731565 -0.793106 11 O -0.678176 -0.735392 12 O -0.628564 -0.681216 13 O -0.600372 -0.634527 14 O -0.559807 -0.605805 15 O -0.554287 -0.605271 16 O -0.551284 -0.584521 17 O -0.531002 -0.578253 18 O -0.527453 -0.575242 19 O -0.506257 -0.547830 20 O -0.500892 -0.522006 21 O -0.479097 -0.517507 22 O -0.473334 -0.510033 23 O -0.467676 -0.492808 24 O -0.455830 -0.492892 25 O -0.447866 -0.500979 26 O -0.434134 -0.487378 27 O -0.425782 -0.474111 28 O -0.418708 -0.482395 29 O -0.411924 -0.468191 30 O -0.405984 -0.449150 31 O -0.398468 -0.447069 32 O -0.340244 -0.418866 33 O -0.276165 -0.363207 34 V 0.006349 -0.332477 35 V 0.071658 -0.294494 36 V 0.145183 -0.227841 37 V 0.150101 -0.223953 38 V 0.152599 -0.219210 39 V 0.154816 -0.211671 40 V 0.158198 -0.226637 41 V 0.169422 -0.222882 42 V 0.174108 -0.227330 43 V 0.179222 -0.225864 44 V 0.184376 -0.235503 45 V 0.189963 -0.216453 46 V 0.197531 -0.244421 47 V 0.208479 -0.260873 48 V 0.212100 -0.249914 49 V 0.213893 -0.266945 50 V 0.214781 -0.262848 51 V 0.219737 -0.255115 52 V 0.224285 -0.251770 53 V 0.225167 -0.256390 54 V 0.225965 -0.249850 55 V 0.227160 -0.240490 56 V 0.232824 -0.242567 57 V 0.235921 -0.268065 58 V 0.238319 -0.273407 59 V 0.240180 -0.268429 60 V 0.240458 -0.265495 61 V 0.241459 -0.268129 62 V 0.243045 -0.279997 63 V 0.244042 -0.260928 64 V 0.246030 -0.253080 65 V 0.251307 -0.245562 66 V 0.254181 -0.246665 Total kinetic energy from orbitals=-4.355378994028D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 76.647 -1.538 77.514 1.376 2.157 47.408 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 -0.027927399 -0.001554939 -0.000603579 2 6 -0.000044941 -0.000014684 -0.000027921 3 6 -0.000060334 -0.000009522 0.000012038 4 6 -0.000028289 0.000027503 -0.000004203 5 6 -0.000016586 -0.000011770 0.000004607 6 6 0.000036479 -0.000016223 -0.000071320 7 6 0.027952698 0.001601436 0.000733112 8 6 0.000125382 -0.000016495 -0.000011296 9 6 0.000019157 -0.000028696 -0.000054479 10 6 0.000010141 -0.000011267 -0.000006926 11 6 -0.000019681 0.000003983 0.000013035 12 6 -0.000019763 -0.000009810 0.000042869 13 1 0.000006267 -0.000008588 -0.000000176 14 1 0.000010287 0.000007538 0.000007290 15 1 -0.000001165 0.000007238 0.000007011 16 1 -0.000015781 -0.000000437 0.000014692 17 1 0.000007978 -0.000014561 0.000025508 18 1 -0.000003862 -0.000000005 0.000005988 19 1 -0.000004515 -0.000002439 -0.000001386 20 1 0.000001734 0.000025315 -0.000019800 21 1 0.000023220 0.000010497 -0.000005027 22 1 0.000008557 -0.000004936 0.000003443 23 1 -0.000004366 -0.000006598 -0.000004232 24 1 0.000002870 0.000000165 -0.000004868 25 1 0.000007875 0.000014468 -0.000014184 26 1 0.000005547 0.000004048 -0.000012128 27 1 -0.000009071 -0.000005054 -0.000011111 28 1 -0.000012085 -0.000004882 0.000009005 29 1 -0.000053813 -0.000018363 -0.000046813 30 1 0.000003458 0.000037078 0.000020850 ------------------------------------------------------------------- Cartesian Forces: Max 0.027952698 RMS 0.004172966 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039352066 RMS 0.005739522 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 --- -0.01037 0.00078 0.00191 0.00298 0.00475 Eigenvalues --- 0.00819 0.01303 0.01415 0.01542 0.01952 Eigenvalues --- 0.02363 0.02409 0.02649 0.03031 0.03055 Eigenvalues --- 0.03060 0.03081 0.03247 0.03357 0.03431 Eigenvalues --- 0.03471 0.03625 0.03749 0.03913 0.04449 Eigenvalues --- 0.04504 0.05250 0.05545 0.05685 0.05918 Eigenvalues --- 0.06088 0.06394 0.06635 0.06837 0.06924 Eigenvalues --- 0.07310 0.07515 0.07565 0.07659 0.07825 Eigenvalues --- 0.09002 0.09246 0.09492 0.09667 0.09888 Eigenvalues --- 0.11306 0.11764 0.14376 0.15286 0.15746 Eigenvalues --- 0.16229 0.18263 0.23285 0.23830 0.24351 Eigenvalues --- 0.24448 0.25170 0.25325 0.25336 0.25354 Eigenvalues --- 0.25408 0.25456 0.25485 0.25608 0.25678 Eigenvalues --- 0.26135 0.26879 0.26925 0.27043 0.27525 Eigenvalues --- 0.27591 0.28425 0.31781 0.32019 0.34041 Eigenvalues --- 0.35398 0.36295 0.36643 0.39279 0.42170 Eigenvalues --- 0.42631 0.44771 0.58320 0.76226 Eigenvectors required to have negative eigenvalues: D50 D51 D48 A5 D55 1 -0.38589 -0.30446 -0.24117 0.22728 0.22085 D58 D57 D56 D60 D59 1 0.21707 0.19094 0.19011 0.18467 0.18287 RFO step: Lambda0=1.880299447D-02 Lambda=-2.10296822D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10341668 RMS(Int)= 0.01413444 Iteration 2 RMS(Cart)= 0.02476899 RMS(Int)= 0.00085231 Iteration 3 RMS(Cart)= 0.00056464 RMS(Int)= 0.00067464 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00067464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64571 0.01176 0.00000 0.03635 0.03621 2.68192 R2 2.82564 0.00167 0.00000 -0.00893 -0.00876 2.81688 R3 2.04828 0.00007 0.00000 -0.00658 -0.00658 2.04170 R4 2.79821 0.00333 0.00000 0.00021 0.00033 2.79853 R5 2.69542 0.02736 0.00000 -0.01525 -0.01525 2.68018 R6 2.97125 -0.00090 0.00000 -0.01321 -0.01333 2.95792 R7 2.08092 -0.00001 0.00000 0.00318 0.00318 2.08410 R8 2.08742 -0.00001 0.00000 0.00209 0.00209 2.08951 R9 2.93225 -0.00203 0.00000 -0.00922 -0.00916 2.92309 R10 2.09010 0.00001 0.00000 0.00008 0.00008 2.09018 R11 2.08549 -0.00001 0.00000 0.00131 0.00131 2.08679 R12 2.97224 -0.00285 0.00000 -0.01424 -0.01432 2.95792 R13 2.08573 0.00001 0.00000 0.00149 0.00149 2.08722 R14 2.08922 0.00001 0.00000 0.00122 0.00122 2.09044 R15 2.07981 0.00001 0.00000 0.00279 0.00279 2.08260 R16 2.08524 0.00000 0.00000 0.00307 0.00307 2.08830 R17 2.58391 0.01206 0.00000 0.02955 0.02874 2.61264 R18 2.83827 -0.00003 0.00000 -0.00622 -0.00629 2.83198 R19 2.05890 -0.00004 0.00000 -0.00852 -0.00852 2.05038 R20 2.82392 0.00237 0.00000 0.00453 0.00372 2.82763 R21 2.90543 -0.00002 0.00000 0.00104 0.00115 2.90659 R22 2.09446 -0.00003 0.00000 -0.00136 -0.00136 2.09309 R23 2.09696 0.00001 0.00000 0.00129 0.00129 2.09824 R24 2.90152 -0.00203 0.00000 -0.00243 -0.00177 2.89975 R25 2.09220 -0.00001 0.00000 -0.00035 -0.00035 2.09185 R26 2.08741 -0.00001 0.00000 -0.00037 -0.00037 2.08705 R27 2.90578 -0.00231 0.00000 0.00070 0.00152 2.90729 R28 2.08769 0.00000 0.00000 -0.00048 -0.00048 2.08722 R29 2.09189 -0.00001 0.00000 -0.00021 -0.00021 2.09168 R30 2.09502 -0.00003 0.00000 -0.00034 -0.00034 2.09469 R31 2.09856 0.00001 0.00000 0.00110 0.00110 2.09966 A1 1.94467 0.00092 0.00000 0.00178 0.00113 1.94580 A2 2.11950 0.00015 0.00000 0.00495 0.00379 2.12329 A3 2.02430 0.00083 0.00000 0.03294 0.03256 2.05686 A4 1.99257 -0.01207 0.00000 0.00565 0.00496 1.99752 A5 1.90403 0.03441 0.00000 -0.00380 -0.00371 1.90032 A6 2.29727 -0.02350 0.00000 -0.01151 -0.01119 2.28608 A7 1.77070 0.00582 0.00000 0.03360 0.03338 1.80408 A8 1.99235 -0.00454 0.00000 -0.01567 -0.01573 1.97662 A9 1.96901 0.00118 0.00000 -0.00877 -0.00897 1.96004 A10 1.93163 -0.00016 0.00000 -0.00351 -0.00319 1.92844 A11 1.92763 -0.00319 0.00000 0.00140 0.00132 1.92895 A12 1.87213 0.00087 0.00000 -0.00532 -0.00550 1.86662 A13 2.02547 -0.00224 0.00000 -0.01377 -0.01403 2.01144 A14 1.88128 -0.00044 0.00000 0.00519 0.00522 1.88650 A15 1.89106 0.00180 0.00000 0.00477 0.00489 1.89595 A16 1.89526 0.00314 0.00000 0.00703 0.00714 1.90240 A17 1.90006 -0.00180 0.00000 -0.00011 -0.00003 1.90003 A18 1.86437 -0.00032 0.00000 -0.00241 -0.00247 1.86190 A19 2.02289 0.00184 0.00000 -0.00877 -0.00933 2.01356 A20 1.89847 -0.00014 0.00000 0.00429 0.00431 1.90278 A21 1.89783 -0.00095 0.00000 0.00089 0.00121 1.89903 A22 1.88955 0.00047 0.00000 0.00214 0.00240 1.89195 A23 1.88696 -0.00158 0.00000 0.00420 0.00429 1.89125 A24 1.86175 0.00027 0.00000 -0.00241 -0.00250 1.85925 A25 1.76453 0.00080 0.00000 0.02099 0.02093 1.78546 A26 1.98219 0.00032 0.00000 -0.00294 -0.00317 1.97902 A27 1.99271 -0.00077 0.00000 -0.01375 -0.01375 1.97897 A28 1.93113 -0.00147 0.00000 -0.00392 -0.00361 1.92752 A29 1.92274 0.00098 0.00000 0.00873 0.00852 1.93126 A30 1.86974 0.00012 0.00000 -0.00728 -0.00736 1.86238 A31 2.11482 0.00582 0.00000 0.00449 -0.00017 2.11465 A32 2.18127 -0.00292 0.00000 -0.03768 -0.03734 2.14393 A33 1.98196 -0.00282 0.00000 0.02317 0.02262 2.00459 A34 1.90696 0.03935 0.00000 0.01932 0.02012 1.92707 A35 2.18812 -0.02597 0.00000 0.00104 0.00179 2.18991 A36 2.18437 -0.01322 0.00000 -0.02549 -0.02892 2.15545 A37 1.94984 0.00649 0.00000 0.00414 0.00192 1.95175 A38 1.91494 -0.00221 0.00000 0.00027 0.00166 1.91660 A39 1.90509 -0.00186 0.00000 -0.00339 -0.00339 1.90170 A40 1.92158 -0.00215 0.00000 0.00174 0.00211 1.92369 A41 1.92013 -0.00147 0.00000 -0.00177 -0.00090 1.91923 A42 1.84955 0.00086 0.00000 -0.00134 -0.00164 1.84791 A43 1.93548 0.00161 0.00000 -0.00656 -0.00691 1.92858 A44 1.91307 -0.00053 0.00000 0.00361 0.00393 1.91701 A45 1.92071 -0.00045 0.00000 -0.00080 -0.00092 1.91979 A46 1.91237 -0.00029 0.00000 -0.00076 -0.00136 1.91100 A47 1.92468 -0.00067 0.00000 0.00481 0.00562 1.93030 A48 1.85586 0.00025 0.00000 0.00003 -0.00002 1.85584 A49 1.93824 -0.00180 0.00000 -0.01042 -0.01222 1.92602 A50 1.92339 0.00032 0.00000 0.00627 0.00674 1.93013 A51 1.91202 0.00076 0.00000 -0.00018 0.00043 1.91245 A52 1.91994 0.00060 0.00000 0.00039 0.00075 1.92068 A53 1.91243 0.00049 0.00000 0.00434 0.00507 1.91750 A54 1.85603 -0.00028 0.00000 0.00012 -0.00017 1.85585 A55 1.97074 0.00076 0.00000 -0.00674 -0.00801 1.96273 A56 1.91304 -0.00047 0.00000 -0.00028 0.00002 1.91307 A57 1.90035 -0.00001 0.00000 0.00554 0.00603 1.90638 A58 1.91482 -0.00019 0.00000 0.00356 0.00450 1.91932 A59 1.91478 -0.00024 0.00000 -0.00043 -0.00065 1.91412 A60 1.84590 0.00010 0.00000 -0.00128 -0.00145 1.84445 D1 -1.41033 0.00047 0.00000 0.07524 0.07521 -1.33512 D2 1.34345 -0.00771 0.00000 0.05252 0.05248 1.39592 D3 1.07363 0.00361 0.00000 0.14601 0.14560 1.21924 D4 -2.45578 -0.00458 0.00000 0.12329 0.12287 -2.33291 D5 1.11118 0.00324 0.00000 -0.00950 -0.00986 1.10133 D6 -3.10327 0.00214 0.00000 -0.00284 -0.00291 -3.10618 D7 -0.95245 0.00194 0.00000 -0.02642 -0.02635 -0.97880 D8 -1.41149 0.00058 0.00000 -0.06549 -0.06615 -1.47764 D9 0.65725 -0.00053 0.00000 -0.05883 -0.05920 0.59804 D10 2.80806 -0.00073 0.00000 -0.08240 -0.08264 2.72542 D11 1.08537 0.00160 0.00000 -0.04084 -0.04103 1.04434 D12 -3.11991 0.00287 0.00000 -0.03156 -0.03178 3.13149 D13 -0.97686 0.00141 0.00000 -0.05817 -0.05813 -1.03499 D14 -1.55777 -0.00534 0.00000 -0.01542 -0.01560 -1.57337 D15 0.52013 -0.00408 0.00000 -0.00614 -0.00635 0.51378 D16 2.66318 -0.00553 0.00000 -0.03275 -0.03270 2.63049 D17 0.42586 0.00591 0.00000 0.06100 0.06007 0.48594 D18 -2.62661 0.00424 0.00000 0.12313 0.12413 -2.50247 D19 3.08770 0.00353 0.00000 0.03871 0.03771 3.12541 D20 0.03523 0.00186 0.00000 0.10084 0.10177 0.13700 D21 -0.76767 -0.00535 0.00000 -0.00907 -0.00901 -0.77668 D22 1.36117 -0.00313 0.00000 -0.00526 -0.00528 1.35589 D23 -2.91048 -0.00282 0.00000 -0.00295 -0.00293 -2.91341 D24 -2.88846 -0.00328 0.00000 -0.00818 -0.00817 -2.89663 D25 -0.75962 -0.00105 0.00000 -0.00437 -0.00445 -0.76407 D26 1.25191 -0.00074 0.00000 -0.00206 -0.00209 1.24982 D27 1.32417 -0.00223 0.00000 -0.00025 -0.00019 1.32398 D28 -2.83018 -0.00001 0.00000 0.00357 0.00354 -2.82664 D29 -0.81865 0.00030 0.00000 0.00587 0.00590 -0.81275 D30 0.75839 -0.00165 0.00000 0.03358 0.03345 0.79184 D31 2.89138 0.00015 0.00000 0.03358 0.03339 2.92477 D32 -1.37069 -0.00012 0.00000 0.03352 0.03341 -1.33727 D33 -1.36302 -0.00196 0.00000 0.03084 0.03085 -1.33217 D34 0.76997 -0.00015 0.00000 0.03084 0.03079 0.80076 D35 2.79109 -0.00043 0.00000 0.03078 0.03082 2.82190 D36 2.89648 -0.00231 0.00000 0.02994 0.02991 2.92639 D37 -1.25371 -0.00050 0.00000 0.02994 0.02985 -1.22387 D38 0.76740 -0.00078 0.00000 0.02988 0.02987 0.79728 D39 -0.82563 0.00131 0.00000 -0.04011 -0.04040 -0.86604 D40 -2.93092 0.00116 0.00000 -0.04656 -0.04675 -2.97767 D41 1.28805 0.00130 0.00000 -0.04060 -0.04073 1.24733 D42 -2.96334 -0.00015 0.00000 -0.04129 -0.04141 -3.00475 D43 1.21456 -0.00031 0.00000 -0.04774 -0.04776 1.16680 D44 -0.84965 -0.00016 0.00000 -0.04178 -0.04173 -0.89139 D45 1.30920 0.00011 0.00000 -0.04175 -0.04196 1.26724 D46 -0.79608 -0.00005 0.00000 -0.04820 -0.04831 -0.84439 D47 -2.86029 0.00010 0.00000 -0.04224 -0.04228 -2.90258 D48 -2.88955 0.00047 0.00000 0.25209 0.25272 -2.63683 D49 0.16316 0.00132 0.00000 0.19179 0.19203 0.35519 D50 0.36797 -0.00023 0.00000 0.36312 0.36154 0.72950 D51 -2.86251 0.00061 0.00000 0.30282 0.30085 -2.56166 D52 0.16354 -0.00023 0.00000 -0.11368 -0.11403 0.04951 D53 2.30396 -0.00028 0.00000 -0.11397 -0.11376 2.19020 D54 -1.96767 -0.00042 0.00000 -0.11257 -0.11212 -2.07979 D55 -3.08163 0.00032 0.00000 -0.21658 -0.21830 2.98325 D56 -0.94120 0.00026 0.00000 -0.21687 -0.21804 -1.15924 D57 1.07035 0.00012 0.00000 -0.21547 -0.21639 0.85396 D58 -3.10817 0.00279 0.00000 -0.20527 -0.20512 2.96990 D59 -0.97206 0.00291 0.00000 -0.20006 -0.19996 -1.17202 D60 1.04756 0.00165 0.00000 -0.20344 -0.20291 0.84465 D61 0.13638 -0.00152 0.00000 -0.13599 -0.13573 0.00064 D62 2.27249 -0.00140 0.00000 -0.13078 -0.13058 2.14191 D63 -1.99108 -0.00265 0.00000 -0.13415 -0.13353 -2.12461 D64 -0.73580 -0.00057 0.00000 0.01785 0.01937 -0.71643 D65 1.37793 -0.00024 0.00000 0.01504 0.01579 1.39371 D66 -2.87014 -0.00050 0.00000 0.01673 0.01754 -2.85260 D67 -2.86810 -0.00068 0.00000 0.01346 0.01445 -2.85366 D68 -0.75437 -0.00035 0.00000 0.01064 0.01087 -0.74351 D69 1.28075 -0.00061 0.00000 0.01233 0.01261 1.29336 D70 1.38298 0.00041 0.00000 0.01511 0.01573 1.39870 D71 -2.78648 0.00074 0.00000 0.01230 0.01215 -2.77433 D72 -0.75136 0.00048 0.00000 0.01399 0.01390 -0.73747 D73 1.06562 0.00007 0.00000 0.04232 0.04259 1.10822 D74 -3.08554 -0.00017 0.00000 0.04006 0.03986 -3.04568 D75 -1.04927 0.00012 0.00000 0.04375 0.04385 -1.00543 D76 -1.04852 -0.00012 0.00000 0.04255 0.04302 -1.00550 D77 1.08351 -0.00036 0.00000 0.04030 0.04028 1.12379 D78 3.11977 -0.00007 0.00000 0.04399 0.04427 -3.11914 D79 -3.08553 0.00014 0.00000 0.04015 0.04057 -3.04497 D80 -0.95351 -0.00011 0.00000 0.03790 0.03783 -0.91568 D81 1.08275 0.00019 0.00000 0.04159 0.04182 1.12457 D82 -0.76288 -0.00053 0.00000 0.00358 0.00356 -0.75931 D83 -2.90231 -0.00032 0.00000 0.00603 0.00583 -2.89648 D84 1.36021 -0.00020 0.00000 0.00578 0.00537 1.36559 D85 -2.89691 -0.00013 0.00000 0.00240 0.00274 -2.89417 D86 1.24684 0.00008 0.00000 0.00484 0.00501 1.25185 D87 -0.77382 0.00020 0.00000 0.00460 0.00455 -0.76927 D88 1.35178 -0.00042 0.00000 -0.00051 -0.00046 1.35132 D89 -0.78765 -0.00021 0.00000 0.00193 0.00180 -0.78585 D90 -2.80832 -0.00009 0.00000 0.00169 0.00135 -2.80697 Item Value Threshold Converged? Maximum Force 0.039352 0.000450 NO RMS Force 0.005740 0.000300 NO Maximum Displacement 0.750036 0.001800 NO RMS Displacement 0.123508 0.001200 NO Predicted change in Energy= 2.970419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288932 -1.105158 -0.789228 2 6 0 -0.872683 0.242043 -0.950310 3 6 0 -1.954927 1.240798 -0.794231 4 6 0 -2.464735 0.996804 0.665431 5 6 0 -2.657758 -0.487019 1.057471 6 6 0 -1.490624 -1.446185 0.647781 7 6 0 1.137876 -0.875207 -0.965985 8 6 0 0.517704 0.327797 -0.683823 9 6 0 1.201921 1.469126 0.000417 10 6 0 2.663859 1.136594 0.343794 11 6 0 2.779672 -0.302221 0.864400 12 6 0 2.372431 -1.302207 -0.231541 13 1 0 -1.607996 2.280885 -0.913207 14 1 0 -1.744146 1.462825 1.363272 15 1 0 -2.797522 -0.555190 2.150978 16 1 0 -1.780383 -2.496779 0.811605 17 1 0 1.154761 2.372646 -0.638520 18 1 0 3.297544 1.255974 -0.555956 19 1 0 3.809953 -0.510849 1.203416 20 1 0 2.213260 -2.305616 0.211762 21 1 0 -2.774025 1.089035 -1.521327 22 1 0 -3.423394 1.528679 0.797808 23 1 0 -3.592310 -0.858870 0.596989 24 1 0 -0.597436 -1.261968 1.271870 25 1 0 3.205980 -1.422879 -0.956218 26 1 0 2.128642 -0.429530 1.750467 27 1 0 3.048373 1.852526 1.091677 28 1 0 0.643218 1.722118 0.926001 29 1 0 -1.919206 -1.594816 -1.517445 30 1 0 0.902350 -1.466743 -1.844548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419211 0.000000 3 C 2.438664 1.480920 0.000000 4 C 2.813679 2.390588 1.565263 0.000000 5 C 2.380353 2.783740 2.628331 1.546830 0.000000 6 C 1.490629 2.405381 3.084615 2.630094 1.565263 7 C 2.444078 2.300182 3.751321 4.375471 4.318785 8 C 2.308334 1.418289 2.638118 3.341107 3.712087 9 C 3.668082 2.591061 3.263325 3.756288 4.454323 10 C 4.683348 3.870666 4.758061 5.140570 5.609373 11 C 4.464609 4.114498 5.248656 5.406557 5.443994 12 C 3.708831 3.664983 5.050696 5.430302 5.256319 13 H 3.403301 2.167704 1.102859 2.207932 3.556243 14 H 3.381570 2.757248 2.179115 1.106077 2.174878 15 H 3.350093 3.736117 3.551027 2.174001 1.104508 16 H 2.177338 3.380741 4.071689 3.562980 2.206665 17 H 4.253172 2.957569 3.312927 4.085827 5.058594 18 H 5.163828 4.309798 5.257895 5.895999 6.411458 19 H 5.506584 5.208883 6.347653 6.475658 6.469401 20 H 3.835157 4.167016 5.564428 5.744165 5.267764 21 H 2.748809 2.158369 1.105722 2.210448 3.024511 22 H 3.743222 3.349250 2.184916 1.104284 2.171788 23 H 2.699594 3.317004 3.004184 2.172472 1.106212 24 H 2.179652 2.697386 3.517867 2.992761 2.211659 25 H 4.509220 4.405393 5.810024 6.375078 6.270104 26 H 4.311187 4.093062 5.093233 4.930602 4.836649 27 H 5.576551 4.705109 5.381810 5.595382 6.167218 28 H 3.829975 2.830039 3.152971 3.202085 3.974168 29 H 1.080421 2.188813 2.926606 3.432061 2.898770 30 H 2.458894 2.621136 4.074061 4.868913 4.696376 6 7 8 9 10 6 C 0.000000 7 C 3.136761 0.000000 8 C 2.992251 1.382551 0.000000 9 C 4.020935 2.536520 1.496319 0.000000 10 C 4.901315 2.844555 2.513192 1.538099 0.000000 11 C 4.426173 2.524701 2.812547 2.524566 1.534481 12 C 3.964484 1.498621 2.510276 3.017314 2.522636 13 H 4.042463 4.183721 2.895820 3.064196 4.597630 14 H 3.006417 4.381539 3.254973 3.246032 4.536107 15 H 2.182076 5.030430 4.450448 4.971751 5.996226 16 H 1.102065 3.782269 3.936463 5.027979 5.759474 17 H 4.820384 3.264364 2.142266 1.107616 2.184066 18 H 5.628250 3.061735 2.933491 2.178673 1.106959 19 H 5.411072 3.461077 3.886374 3.488458 2.183243 20 H 3.827205 2.142337 3.257584 3.913586 3.474088 21 H 3.574840 4.412439 3.480858 4.274146 5.749045 22 H 3.550764 5.449295 4.378310 4.693924 6.116740 23 H 2.182796 4.981748 4.465521 5.362846 6.571578 24 H 1.105083 2.858126 2.756016 3.509010 4.153369 25 H 4.963008 2.139415 3.219611 3.646244 2.921443 26 H 3.917728 2.925638 3.015698 2.743425 2.172080 27 H 5.628591 3.914652 3.446953 2.178814 1.104418 28 H 3.829991 3.251215 2.133406 1.110343 2.182841 29 H 2.212233 3.188682 3.214016 4.629588 5.650602 30 H 3.455206 1.085017 2.171546 3.480369 3.830029 11 12 13 14 15 11 C 0.000000 12 C 1.538474 0.000000 13 H 5.392955 5.398798 0.000000 14 H 4.881515 5.209130 2.422832 0.000000 15 H 5.729256 5.741328 4.341373 2.408831 0.000000 16 H 5.060926 4.445337 5.082398 3.998014 2.568708 17 H 3.471890 3.892673 2.777895 3.638489 5.654561 18 H 2.171076 2.739592 5.024181 5.398597 6.910689 19 H 1.104507 2.179866 6.451980 5.896521 6.675220 20 H 2.181823 1.108460 6.074829 5.584639 5.650884 21 H 6.202486 5.819587 1.774807 3.085658 4.023661 22 H 6.467972 6.531850 2.605581 1.773122 2.562283 23 H 6.401837 6.038307 4.009521 3.064828 1.771663 24 H 3.534403 3.328960 4.283409 2.957667 2.472396 25 H 2.179968 1.111091 6.074051 6.181510 6.815393 26 H 1.106871 2.179301 5.329538 4.327749 4.944016 27 H 2.183298 3.487140 5.087713 4.816001 6.410437 28 H 2.943838 3.671053 2.960215 2.440890 4.304113 29 H 5.424338 4.489691 3.934847 4.204563 3.912747 30 H 3.495547 2.188608 4.605861 5.086887 5.521250 16 17 18 19 20 16 H 0.000000 17 H 5.867643 0.000000 18 H 6.460551 2.417704 0.000000 19 H 5.945527 4.330972 2.545509 0.000000 20 H 4.042962 4.871298 3.801314 2.598846 0.000000 21 H 4.391806 4.226389 6.150102 7.302918 6.276963 22 H 4.347872 4.871839 6.861344 7.526320 6.842305 23 H 2.451914 5.873999 7.298762 7.435211 5.995508 24 H 1.770866 4.464326 4.985163 4.471459 3.180102 25 H 5.398359 4.326019 2.710138 2.420868 1.768869 26 H 4.520559 3.808923 3.086558 1.769939 2.427854 27 H 6.504751 2.617227 1.769931 2.485565 4.331491 28 H 4.866829 1.769912 3.075538 3.884754 4.381531 29 H 2.501456 5.095345 6.022121 6.434387 4.535710 30 H 3.913206 4.032261 3.848456 4.319488 2.578876 21 22 23 24 25 21 H 0.000000 22 H 2.448133 0.000000 23 H 2.991854 2.401927 0.000000 24 H 4.250494 3.999810 3.096323 0.000000 25 H 6.510723 7.465715 6.996235 4.410923 0.000000 26 H 6.086610 5.963828 5.851849 2.890244 3.077912 27 H 6.427366 6.486525 7.189928 4.798382 3.866134 28 H 4.250619 4.073227 4.970860 3.250172 4.472305 29 H 2.816698 4.168837 2.794947 3.104536 5.158689 30 H 4.489120 5.887840 5.150979 3.464585 2.469366 26 27 28 29 30 26 H 0.000000 27 H 2.547095 0.000000 28 H 2.741499 2.414379 0.000000 29 H 5.331249 6.585479 4.851649 0.000000 30 H 3.937478 4.923859 4.232249 2.843339 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 -1.260556 -1.114130 -0.810892 2 6 0 -0.856301 0.238575 -0.955558 3 6 0 -1.952090 1.224430 -0.812515 4 6 0 -2.485395 0.965031 0.636052 5 6 0 -2.669133 -0.523423 1.014774 6 6 0 -1.484340 -1.467052 0.619961 7 6 0 1.166369 -0.856627 -0.942214 8 6 0 0.528034 0.337628 -0.663412 9 6 0 1.187233 1.481666 0.040580 10 6 0 2.646314 1.162724 0.408147 11 6 0 2.768534 -0.278240 0.921291 12 6 0 2.392112 -1.275149 -0.188386 13 1 0 -1.614522 2.269008 -0.918356 14 1 0 -1.782658 1.434120 1.349860 15 1 0 -2.827814 -0.600512 2.105102 16 1 0 -1.765441 -2.521818 0.771608 17 1 0 1.141664 2.388926 -0.593151 18 1 0 3.294753 1.295073 -0.479191 19 1 0 3.794771 -0.477950 1.277507 20 1 0 2.236017 -2.283208 0.245359 21 1 0 -2.756241 1.068701 -1.555288 22 1 0 -3.452070 1.485548 0.754564 23 1 0 -3.591096 -0.902282 0.535031 24 1 0 -0.604617 -1.277369 1.261300 25 1 0 3.239855 -1.381844 -0.898647 26 1 0 2.103087 -0.418614 1.794583 27 1 0 3.009405 1.877712 1.167553 28 1 0 0.609202 1.722298 0.957552 29 1 0 -1.872192 -1.605666 -1.553592 30 1 0 0.953220 -1.444725 -1.828763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6997143 0.6685607 0.5981132 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 416.4372054382 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_ts_opt_tsb_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.002832 0.005709 -0.005528 Ang= -0.97 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) = 0.876820038422E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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 -0.007731289 0.002790362 -0.007455340 2 6 0.004953528 -0.003066723 0.003718885 3 6 -0.000536364 0.001260960 -0.003866134 4 6 -0.000010703 -0.000001534 -0.000097689 5 6 -0.000592036 0.000277000 0.001064493 6 6 0.004039443 -0.002765995 -0.000002875 7 6 0.008989739 0.002762571 -0.000039137 8 6 -0.002552128 -0.001118474 0.002201608 9 6 -0.000991801 0.000349998 0.001646374 10 6 -0.000381724 0.000851176 0.000156598 11 6 0.000612293 -0.000805350 -0.000099626 12 6 0.002269993 0.001797988 -0.002389397 13 1 -0.000282509 0.000050654 -0.000034737 14 1 0.000106475 -0.000249926 0.000068454 15 1 0.000047081 0.000023686 -0.000054405 16 1 0.000104166 -0.000058487 -0.000173327 17 1 -0.000133088 -0.000241872 -0.000432438 18 1 -0.000066933 0.000352077 -0.000067030 19 1 -0.000010489 0.000232285 -0.000082808 20 1 -0.000793624 0.000065646 -0.000128155 21 1 -0.000160785 -0.000152809 0.000366648 22 1 0.000140877 0.000250344 -0.000117747 23 1 0.000012966 -0.000144681 -0.000031952 24 1 -0.000326265 0.000655846 0.000333621 25 1 0.000281283 -0.000288575 0.000572135 26 1 0.000005351 -0.000283297 -0.000052563 27 1 0.000035573 -0.000183572 0.000095469 28 1 0.000534064 0.000447926 0.000040550 29 1 -0.001956866 0.000760472 0.001023036 30 1 -0.005606228 -0.003567695 0.003837490 ------------------------------------------------------------------- Cartesian Forces: Max 0.008989739 RMS 0.002113157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009226128 RMS 0.001497433 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 --- -0.00895 0.00078 0.00190 0.00297 0.00475 Eigenvalues --- 0.00805 0.01299 0.01435 0.01539 0.01959 Eigenvalues --- 0.02360 0.02383 0.02642 0.03030 0.03055 Eigenvalues --- 0.03060 0.03081 0.03248 0.03357 0.03431 Eigenvalues --- 0.03472 0.03625 0.03755 0.03912 0.04445 Eigenvalues --- 0.04506 0.05250 0.05543 0.05687 0.05915 Eigenvalues --- 0.06086 0.06396 0.06635 0.06837 0.06923 Eigenvalues --- 0.07310 0.07515 0.07563 0.07659 0.07824 Eigenvalues --- 0.08993 0.09247 0.09491 0.09664 0.09867 Eigenvalues --- 0.11269 0.11743 0.14284 0.15226 0.15741 Eigenvalues --- 0.16217 0.18237 0.23249 0.23829 0.24335 Eigenvalues --- 0.24445 0.25143 0.25324 0.25335 0.25353 Eigenvalues --- 0.25408 0.25456 0.25485 0.25607 0.25678 Eigenvalues --- 0.26128 0.26867 0.26918 0.27029 0.27523 Eigenvalues --- 0.27589 0.28424 0.31780 0.32015 0.34034 Eigenvalues --- 0.35393 0.36276 0.36608 0.39273 0.42167 Eigenvalues --- 0.42621 0.44739 0.58303 0.76094 Eigenvectors required to have negative eigenvalues: D50 D51 D48 D55 D58 1 0.39142 0.30324 0.23630 -0.22466 -0.22316 A5 D57 D56 D2 D60 1 -0.21515 -0.19551 -0.19360 0.19323 -0.19081 RFO step: Lambda0=1.181004891D-02 Lambda=-4.01619725D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14554904 RMS(Int)= 0.01023590 Iteration 2 RMS(Cart)= 0.02203112 RMS(Int)= 0.00068396 Iteration 3 RMS(Cart)= 0.00026230 RMS(Int)= 0.00065266 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00065266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68192 -0.00039 0.00000 0.04513 0.04490 2.72682 R2 2.81688 0.00039 0.00000 0.00618 0.00646 2.82334 R3 2.04170 0.00011 0.00000 -0.00416 -0.00416 2.03754 R4 2.79853 0.00108 0.00000 -0.00289 -0.00270 2.79583 R5 2.68018 0.00316 0.00000 -0.06107 -0.06107 2.61910 R6 2.95792 0.00051 0.00000 -0.01001 -0.01021 2.94771 R7 2.08410 -0.00004 0.00000 0.00170 0.00170 2.08580 R8 2.08951 -0.00010 0.00000 0.00083 0.00083 2.09034 R9 2.92309 0.00027 0.00000 -0.00556 -0.00542 2.91767 R10 2.09018 0.00001 0.00000 0.00040 0.00040 2.09058 R11 2.08679 -0.00002 0.00000 0.00023 0.00023 2.08702 R12 2.95792 0.00049 0.00000 -0.00909 -0.00926 2.94865 R13 2.08722 -0.00006 0.00000 -0.00016 -0.00016 2.08705 R14 2.09044 0.00005 0.00000 0.00088 0.00088 2.09132 R15 2.08260 0.00000 0.00000 0.00077 0.00077 2.08337 R16 2.08830 0.00003 0.00000 0.00168 0.00168 2.08998 R17 2.61264 0.00184 0.00000 0.04804 0.04702 2.65967 R18 2.83198 0.00047 0.00000 -0.00057 -0.00106 2.83093 R19 2.05038 0.00005 0.00000 -0.00041 -0.00041 2.04998 R20 2.82763 0.00155 0.00000 -0.00059 -0.00104 2.82659 R21 2.90659 0.00011 0.00000 0.00122 0.00187 2.90846 R22 2.09309 0.00006 0.00000 0.00238 0.00238 2.09547 R23 2.09824 -0.00013 0.00000 -0.00304 -0.00304 2.09521 R24 2.89975 -0.00059 0.00000 0.00031 0.00088 2.90063 R25 2.09185 0.00005 0.00000 0.00103 0.00103 2.09288 R26 2.08705 -0.00004 0.00000 -0.00100 -0.00100 2.08605 R27 2.90729 -0.00016 0.00000 0.00129 0.00192 2.90921 R28 2.08722 -0.00008 0.00000 -0.00130 -0.00130 2.08591 R29 2.09168 -0.00001 0.00000 0.00154 0.00154 2.09323 R30 2.09469 0.00000 0.00000 0.00349 0.00349 2.09818 R31 2.09966 -0.00013 0.00000 -0.00328 -0.00328 2.09638 A1 1.94580 0.00015 0.00000 -0.00809 -0.00923 1.93657 A2 2.12329 0.00024 0.00000 0.00690 0.00708 2.13037 A3 2.05686 0.00049 0.00000 0.01073 0.01144 2.06830 A4 1.99752 -0.00208 0.00000 0.02365 0.02299 2.02051 A5 1.90032 0.00923 0.00000 -0.05866 -0.05929 1.84103 A6 2.28608 -0.00673 0.00000 0.05072 0.05124 2.33733 A7 1.80408 -0.00055 0.00000 0.02178 0.02127 1.82535 A8 1.97662 -0.00021 0.00000 -0.00960 -0.00974 1.96687 A9 1.96004 0.00080 0.00000 -0.00647 -0.00616 1.95388 A10 1.92844 0.00013 0.00000 -0.00142 -0.00070 1.92774 A11 1.92895 -0.00012 0.00000 -0.00100 -0.00138 1.92757 A12 1.86662 -0.00005 0.00000 -0.00284 -0.00298 1.86365 A13 2.01144 -0.00014 0.00000 -0.01569 -0.01691 1.99453 A14 1.88650 -0.00006 0.00000 0.00505 0.00527 1.89177 A15 1.89595 0.00007 0.00000 0.00532 0.00582 1.90177 A16 1.90240 0.00031 0.00000 0.00258 0.00315 1.90554 A17 1.90003 -0.00018 0.00000 0.00426 0.00444 1.90446 A18 1.86190 0.00000 0.00000 -0.00055 -0.00075 1.86114 A19 2.01356 0.00035 0.00000 -0.01630 -0.01696 1.99660 A20 1.90278 0.00023 0.00000 0.00600 0.00622 1.90900 A21 1.89903 -0.00036 0.00000 0.00226 0.00245 1.90149 A22 1.89195 0.00008 0.00000 0.00603 0.00638 1.89833 A23 1.89125 -0.00039 0.00000 0.00429 0.00434 1.89560 A24 1.85925 0.00007 0.00000 -0.00132 -0.00145 1.85781 A25 1.78546 -0.00107 0.00000 0.02311 0.02282 1.80829 A26 1.97902 0.00061 0.00000 -0.00656 -0.00657 1.97245 A27 1.97897 0.00015 0.00000 -0.00685 -0.00675 1.97222 A28 1.92752 -0.00014 0.00000 -0.00033 0.00006 1.92758 A29 1.93126 0.00041 0.00000 -0.00807 -0.00827 1.92299 A30 1.86238 0.00002 0.00000 -0.00106 -0.00115 1.86123 A31 2.11465 0.00104 0.00000 -0.02484 -0.02886 2.08579 A32 2.14393 -0.00124 0.00000 0.01012 0.01077 2.15470 A33 2.00459 0.00057 0.00000 0.00140 0.00214 2.00672 A34 1.92707 0.00687 0.00000 -0.04180 -0.04023 1.88684 A35 2.18991 -0.00456 0.00000 0.04677 0.04783 2.23773 A36 2.15545 -0.00216 0.00000 -0.01159 -0.01520 2.14025 A37 1.95175 0.00117 0.00000 -0.00411 -0.00616 1.94559 A38 1.91660 -0.00043 0.00000 -0.00987 -0.00907 1.90752 A39 1.90170 -0.00015 0.00000 0.01289 0.01329 1.91499 A40 1.92369 -0.00124 0.00000 -0.00460 -0.00404 1.91965 A41 1.91923 0.00042 0.00000 0.00781 0.00827 1.92749 A42 1.84791 0.00018 0.00000 -0.00177 -0.00198 1.84593 A43 1.92858 0.00045 0.00000 -0.00061 -0.00187 1.92670 A44 1.91701 -0.00039 0.00000 -0.00440 -0.00379 1.91322 A45 1.91979 0.00005 0.00000 0.00459 0.00474 1.92452 A46 1.91100 -0.00023 0.00000 -0.00123 -0.00110 1.90990 A47 1.93030 0.00004 0.00000 0.00208 0.00270 1.93300 A48 1.85584 0.00005 0.00000 -0.00051 -0.00071 1.85513 A49 1.92602 0.00004 0.00000 0.00385 0.00348 1.92950 A50 1.93013 0.00014 0.00000 0.00314 0.00375 1.93388 A51 1.91245 -0.00013 0.00000 -0.00543 -0.00586 1.90659 A52 1.92068 0.00021 0.00000 0.00394 0.00377 1.92446 A53 1.91750 -0.00029 0.00000 -0.00647 -0.00612 1.91138 A54 1.85585 0.00003 0.00000 0.00069 0.00065 1.85650 A55 1.96273 0.00025 0.00000 0.00066 -0.00111 1.96161 A56 1.91307 -0.00041 0.00000 -0.01330 -0.01231 1.90076 A57 1.90638 0.00021 0.00000 0.01300 0.01295 1.91933 A58 1.91932 -0.00070 0.00000 -0.00796 -0.00781 1.91151 A59 1.91412 0.00059 0.00000 0.00855 0.00920 1.92332 A60 1.84445 0.00006 0.00000 -0.00088 -0.00103 1.84343 D1 -1.33512 -0.00326 0.00000 0.08829 0.08845 -1.24667 D2 1.39592 -0.00424 0.00000 0.13171 0.13071 1.52663 D3 1.21924 -0.00163 0.00000 0.10741 0.10756 1.32680 D4 -2.33291 -0.00260 0.00000 0.15082 0.14982 -2.18308 D5 1.10133 0.00165 0.00000 -0.02473 -0.02533 1.07600 D6 -3.10618 0.00112 0.00000 -0.01412 -0.01442 -3.12060 D7 -0.97880 0.00174 0.00000 -0.02598 -0.02616 -1.00495 D8 -1.47764 0.00017 0.00000 -0.04195 -0.04240 -1.52004 D9 0.59804 -0.00036 0.00000 -0.03134 -0.03149 0.56655 D10 2.72542 0.00027 0.00000 -0.04320 -0.04323 2.68219 D11 1.04434 0.00210 0.00000 -0.03433 -0.03478 1.00956 D12 3.13149 0.00179 0.00000 -0.02730 -0.02736 3.10413 D13 -1.03499 0.00217 0.00000 -0.04301 -0.04287 -1.07785 D14 -1.57337 -0.00181 0.00000 -0.05490 -0.05611 -1.62948 D15 0.51378 -0.00212 0.00000 -0.04788 -0.04869 0.46509 D16 2.63049 -0.00174 0.00000 -0.06359 -0.06420 2.56629 D17 0.48594 -0.00235 0.00000 -0.11617 -0.11607 0.36987 D18 -2.50247 -0.00337 0.00000 -0.06714 -0.06600 -2.56847 D19 3.12541 -0.00088 0.00000 -0.07970 -0.08084 3.04457 D20 0.13700 -0.00191 0.00000 -0.03067 -0.03077 0.10623 D21 -0.77668 -0.00098 0.00000 -0.02739 -0.02767 -0.80434 D22 1.35589 -0.00071 0.00000 -0.03090 -0.03111 1.32477 D23 -2.91341 -0.00070 0.00000 -0.02611 -0.02612 -2.93953 D24 -2.89663 -0.00046 0.00000 -0.02804 -0.02829 -2.92492 D25 -0.76407 -0.00019 0.00000 -0.03155 -0.03173 -0.79580 D26 1.24982 -0.00019 0.00000 -0.02676 -0.02674 1.22308 D27 1.32398 -0.00041 0.00000 -0.02301 -0.02332 1.30067 D28 -2.82664 -0.00014 0.00000 -0.02653 -0.02676 -2.85340 D29 -0.81275 -0.00013 0.00000 -0.02173 -0.02177 -0.83451 D30 0.79184 -0.00044 0.00000 0.06586 0.06565 0.85749 D31 2.92477 0.00009 0.00000 0.06693 0.06682 2.99159 D32 -1.33727 0.00010 0.00000 0.06987 0.06986 -1.26741 D33 -1.33217 -0.00051 0.00000 0.06821 0.06811 -1.26406 D34 0.80076 0.00002 0.00000 0.06928 0.06928 0.87004 D35 2.82190 0.00003 0.00000 0.07222 0.07232 2.89423 D36 2.92639 -0.00059 0.00000 0.06510 0.06481 2.99120 D37 -1.22387 -0.00005 0.00000 0.06618 0.06598 -1.15789 D38 0.79728 -0.00005 0.00000 0.06912 0.06903 0.86630 D39 -0.86604 0.00078 0.00000 -0.05875 -0.05856 -0.92460 D40 -2.97767 0.00074 0.00000 -0.06399 -0.06398 -3.04164 D41 1.24733 0.00055 0.00000 -0.05746 -0.05749 1.18984 D42 -3.00475 0.00017 0.00000 -0.05991 -0.05975 -3.06450 D43 1.16680 0.00013 0.00000 -0.06515 -0.06516 1.10164 D44 -0.89139 -0.00006 0.00000 -0.05862 -0.05867 -0.95006 D45 1.26724 0.00026 0.00000 -0.06376 -0.06372 1.20352 D46 -0.84439 0.00021 0.00000 -0.06900 -0.06913 -0.91352 D47 -2.90258 0.00002 0.00000 -0.06247 -0.06264 -2.96522 D48 -2.63683 -0.00237 0.00000 0.22717 0.22532 -2.41151 D49 0.35519 -0.00164 0.00000 0.18549 0.18544 0.54063 D50 0.72950 -0.00447 0.00000 0.30082 0.30008 1.02958 D51 -2.56166 -0.00375 0.00000 0.25914 0.26020 -2.30146 D52 0.04951 0.00078 0.00000 -0.12305 -0.12258 -0.07307 D53 2.19020 -0.00025 0.00000 -0.14238 -0.14196 2.04823 D54 -2.07979 -0.00029 0.00000 -0.14354 -0.14289 -2.22268 D55 2.98325 0.00250 0.00000 -0.18976 -0.18974 2.79351 D56 -1.15924 0.00147 0.00000 -0.20908 -0.20913 -1.36837 D57 0.85396 0.00143 0.00000 -0.21025 -0.21005 0.64391 D58 2.96990 0.00281 0.00000 -0.18951 -0.19018 2.77972 D59 -1.17202 0.00173 0.00000 -0.20517 -0.20572 -1.37774 D60 0.84465 0.00163 0.00000 -0.20548 -0.20571 0.63894 D61 0.00064 0.00096 0.00000 -0.13286 -0.13269 -0.13204 D62 2.14191 -0.00012 0.00000 -0.14852 -0.14823 1.99368 D63 -2.12461 -0.00022 0.00000 -0.14883 -0.14822 -2.27283 D64 -0.71643 0.00004 0.00000 0.03626 0.03677 -0.67966 D65 1.39371 -0.00020 0.00000 0.03148 0.03175 1.42546 D66 -2.85260 -0.00034 0.00000 0.03096 0.03143 -2.82118 D67 -2.85366 0.00066 0.00000 0.05499 0.05531 -2.79835 D68 -0.74351 0.00042 0.00000 0.05021 0.05028 -0.69322 D69 1.29336 0.00027 0.00000 0.04969 0.04996 1.34332 D70 1.39870 0.00092 0.00000 0.05523 0.05523 1.45394 D71 -2.77433 0.00067 0.00000 0.05045 0.05021 -2.72412 D72 -0.73747 0.00053 0.00000 0.04993 0.04989 -0.68758 D73 1.10822 -0.00058 0.00000 0.01560 0.01585 1.12406 D74 -3.04568 -0.00020 0.00000 0.02528 0.02555 -3.02013 D75 -1.00543 -0.00016 0.00000 0.02470 0.02501 -0.98042 D76 -1.00550 -0.00024 0.00000 0.02226 0.02246 -0.98305 D77 1.12379 0.00015 0.00000 0.03193 0.03216 1.15595 D78 -3.11914 0.00019 0.00000 0.03135 0.03162 -3.08752 D79 -3.04497 -0.00018 0.00000 0.02240 0.02240 -3.02257 D80 -0.91568 0.00020 0.00000 0.03207 0.03210 -0.88358 D81 1.12457 0.00024 0.00000 0.03149 0.03156 1.15614 D82 -0.75931 -0.00004 0.00000 0.02929 0.03037 -0.72895 D83 -2.89648 0.00083 0.00000 0.05166 0.05237 -2.84411 D84 1.36559 0.00082 0.00000 0.05236 0.05283 1.41842 D85 -2.89417 -0.00039 0.00000 0.02014 0.02073 -2.87344 D86 1.25185 0.00048 0.00000 0.04251 0.04273 1.29458 D87 -0.76927 0.00047 0.00000 0.04321 0.04320 -0.72607 D88 1.35132 -0.00037 0.00000 0.02080 0.02135 1.37266 D89 -0.78585 0.00050 0.00000 0.04318 0.04335 -0.74250 D90 -2.80697 0.00048 0.00000 0.04388 0.04381 -2.76316 Item Value Threshold Converged? Maximum Force 0.009226 0.000450 NO RMS Force 0.001497 0.000300 NO Maximum Displacement 0.693774 0.001800 NO RMS Displacement 0.154784 0.001200 NO Predicted change in Energy= 6.680310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151693 -1.066079 -0.794822 2 6 0 -0.856124 0.340286 -0.924967 3 6 0 -1.990635 1.260358 -0.689923 4 6 0 -2.472656 0.928253 0.755941 5 6 0 -2.613173 -0.581464 1.047201 6 6 0 -1.373677 -1.435332 0.635758 7 6 0 1.086668 -0.812029 -1.034926 8 6 0 0.516542 0.446203 -0.765330 9 6 0 1.293089 1.569338 -0.154708 10 6 0 2.690867 1.108515 0.295467 11 6 0 2.619894 -0.299087 0.903483 12 6 0 2.188327 -1.325785 -0.159375 13 1 0 -1.700130 2.322540 -0.765173 14 1 0 -1.756435 1.371640 1.473095 15 1 0 -2.805503 -0.730479 2.124489 16 1 0 -1.581727 -2.508806 0.776516 17 1 0 1.384540 2.393991 -0.890361 18 1 0 3.377470 1.100279 -0.573485 19 1 0 3.591819 -0.586816 1.340501 20 1 0 1.846131 -2.256095 0.340837 21 1 0 -2.809523 1.101033 -1.416304 22 1 0 -3.444220 1.422712 0.932807 23 1 0 -3.501906 -0.969148 0.513732 24 1 0 -0.510929 -1.192315 1.283663 25 1 0 3.058289 -1.623093 -0.780217 26 1 0 1.890241 -0.300327 1.736896 27 1 0 3.115505 1.826110 1.018870 28 1 0 0.729898 1.991144 0.702142 29 1 0 -1.686403 -1.611375 -1.555937 30 1 0 0.976922 -1.327557 -1.983072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442970 0.000000 3 C 2.475305 1.479490 0.000000 4 C 2.850819 2.405064 1.559859 0.000000 5 C 2.400796 2.797551 2.607194 1.543963 0.000000 6 C 1.494049 2.420030 3.066726 2.609354 1.560360 7 C 2.265491 2.261495 3.726071 4.347938 4.251733 8 C 2.251860 1.385970 2.637133 3.388501 3.759851 9 C 3.651319 2.592872 3.341372 3.926972 4.618378 10 C 4.547841 3.828940 4.786492 5.187148 5.617293 11 C 4.206826 3.979287 5.121306 5.240438 5.242650 12 C 3.409835 3.553957 4.943009 5.257685 5.006420 13 H 3.432842 2.160372 1.103760 2.203321 3.542822 14 H 3.384026 2.761332 2.178504 1.106288 2.174856 15 H 3.371957 3.774361 3.542366 2.176029 1.104421 16 H 2.176118 3.396892 4.065002 3.550711 2.202680 17 H 4.291118 3.039651 3.566105 4.442596 5.346886 18 H 5.025477 4.315605 5.371753 6.001744 6.429828 19 H 5.224003 5.077013 6.220809 6.278136 6.211922 20 H 3.419474 3.955457 5.305532 5.381849 4.815467 21 H 2.798395 2.153117 1.106161 2.204990 2.989683 22 H 3.799271 3.364701 2.184610 1.104404 2.172659 23 H 2.691693 3.283997 2.950156 2.172131 1.106678 24 H 2.178672 2.710364 3.478530 2.936608 2.201927 25 H 4.246696 4.381603 5.814987 6.281759 6.048960 26 H 4.031046 3.877941 4.835947 4.637515 4.564587 27 H 5.464725 4.664763 5.414122 5.665935 6.214094 28 H 3.889460 2.808608 3.142163 3.374756 4.232434 29 H 1.078220 2.212796 3.014861 3.523163 2.948889 30 H 2.451798 2.694688 4.144385 4.948783 4.756889 6 7 8 9 10 6 C 0.000000 7 C 3.038584 0.000000 8 C 3.012665 1.407434 0.000000 9 C 4.094450 2.547215 1.495767 0.000000 10 C 4.807024 2.834059 2.508314 1.539091 0.000000 11 C 4.160690 2.524147 2.786482 2.524122 1.534947 12 C 3.651317 1.498062 2.510376 3.030382 2.526905 13 H 4.023777 4.202919 2.904183 3.146322 4.677571 14 H 2.954103 4.375136 3.321657 3.462431 4.608095 15 H 2.182490 5.013736 4.557589 5.223252 6.077607 16 H 1.102472 3.644270 3.938540 5.075727 5.618851 17 H 4.959891 3.223072 2.136103 1.108874 2.182918 18 H 5.519510 3.019540 2.941008 2.177162 1.107505 19 H 5.086531 3.459647 3.867684 3.488382 2.185854 20 H 3.335835 2.134206 3.208399 3.896840 3.469329 21 H 3.564513 4.357241 3.451851 4.317679 5.760599 22 H 3.541722 5.421714 4.418696 4.862744 6.176100 23 H 2.182103 4.845414 4.448274 5.466508 6.535654 24 H 1.105972 2.841265 2.817589 3.598627 4.064708 25 H 4.656454 2.147089 3.277603 3.701190 2.958679 26 H 3.626831 2.930967 2.950507 2.725877 2.168769 27 H 5.562062 3.910759 3.441239 2.182755 1.103889 28 H 4.021215 3.316997 2.141457 1.108737 2.188566 29 H 2.220882 2.932632 3.116352 4.577964 5.475947 30 H 3.520682 1.084801 2.200242 3.440185 3.750173 11 12 13 14 15 11 C 0.000000 12 C 1.539489 0.000000 13 H 5.321649 5.366318 0.000000 14 H 4.718902 5.049971 2.432535 0.000000 15 H 5.577803 5.523474 4.346599 2.437983 0.000000 16 H 4.748957 4.060632 5.072744 3.946341 2.545017 17 H 3.463617 3.875197 3.088036 4.061631 6.033912 18 H 2.171078 2.733375 5.226154 5.533453 6.989985 19 H 1.103817 2.183001 6.395541 5.697101 6.446783 20 H 2.178339 1.110309 5.896026 5.236501 5.210242 21 H 6.067974 5.696298 1.773923 3.087207 3.986435 22 H 6.303881 6.361814 2.595126 1.772889 2.542497 23 H 6.170683 5.740994 3.964493 3.073489 1.771011 24 H 3.277872 3.063683 4.238647 2.856752 2.487037 25 H 2.186327 1.109356 6.181488 6.101427 6.604403 26 H 1.107688 2.176296 5.102014 4.020362 4.731308 27 H 2.185270 3.490324 5.159418 4.914129 6.543461 28 H 2.976202 3.724412 2.857949 2.675819 4.682880 29 H 5.129819 4.128617 4.012628 4.251860 3.946378 30 H 3.476968 2.189378 4.687546 5.167397 5.615631 16 17 18 19 20 16 H 0.000000 17 H 5.967800 0.000000 18 H 6.280257 2.397055 0.000000 19 H 5.547766 4.328284 2.560386 0.000000 20 H 3.464663 4.832413 3.800820 2.614049 0.000000 21 H 4.398508 4.420240 6.244135 7.171191 6.002746 22 H 4.353176 5.252070 6.993449 7.328728 6.470846 23 H 2.475216 6.095862 7.265699 7.151970 5.503419 24 H 1.771146 4.602257 4.881048 4.147578 2.752504 25 H 4.973696 4.353222 2.749795 2.419911 1.768270 26 H 4.225431 3.797047 3.084057 1.770473 2.403322 27 H 6.396423 2.638919 1.769477 2.480430 4.328445 28 H 5.059515 1.768307 3.070912 3.904353 4.406309 29 H 2.501335 5.090839 5.827614 6.107267 4.061060 30 H 3.944282 3.900011 3.693772 4.293311 2.649200 21 22 23 24 25 21 H 0.000000 22 H 2.454514 0.000000 23 H 2.913774 2.428980 0.000000 24 H 4.222889 3.945334 3.096537 0.000000 25 H 6.500514 7.382005 6.718490 4.145417 0.000000 26 H 5.830459 5.663205 5.569444 2.601284 3.074069 27 H 6.446841 6.572680 7.201303 4.725677 3.890629 28 H 4.219906 4.218955 5.167881 3.465866 4.547692 29 H 2.939056 4.299936 2.827019 3.101722 4.807700 30 H 4.533921 5.967648 5.140271 3.592151 2.422043 26 27 28 29 30 26 H 0.000000 27 H 2.557063 0.000000 28 H 2.769107 2.412193 0.000000 29 H 5.035273 6.442380 4.890355 0.000000 30 H 3.965793 4.850856 4.276116 2.712250 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 -1.127299 -1.003734 -0.906737 2 6 0 -0.819083 0.405919 -0.913535 3 6 0 -1.955802 1.314099 -0.645260 4 6 0 -2.490649 0.871891 0.751719 5 6 0 -2.650221 -0.654976 0.916145 6 6 0 -1.401953 -1.484003 0.481099 7 6 0 1.119608 -0.750737 -1.047640 8 6 0 0.547666 0.486867 -0.698227 9 6 0 1.308664 1.550939 0.026998 10 6 0 2.686907 1.043579 0.487252 11 6 0 2.586215 -0.407375 0.977819 12 6 0 2.186551 -1.342230 -0.178183 13 1 0 -1.656605 2.376342 -0.625096 14 1 0 -1.797687 1.250430 1.526565 15 1 0 -2.881443 -0.887789 1.970697 16 1 0 -1.621133 -2.563442 0.528160 17 1 0 1.430928 2.430830 -0.636662 18 1 0 3.403785 1.098747 -0.355132 19 1 0 3.540358 -0.737460 1.423989 20 1 0 1.821421 -2.306482 0.233746 21 1 0 -2.749376 1.220331 -1.410139 22 1 0 -3.464956 1.359061 0.933649 23 1 0 -3.521762 -0.991151 0.322733 24 1 0 -0.561278 -1.300932 1.176027 25 1 0 3.076195 -1.596585 -0.790153 26 1 0 1.827517 -0.468780 1.782542 27 1 0 3.089857 1.697469 1.280115 28 1 0 0.717966 1.907904 0.894724 29 1 0 -1.637907 -1.481918 -1.727212 30 1 0 1.040487 -1.188010 -2.037250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6678660 0.6954936 0.6173933 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.2466139755 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_ts_opt_tsb_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999115 -0.041072 0.005328 0.007300 Ang= -4.82 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) = 0.876145716487E-01 A.U. after 17 cycles NFock= 16 Conv=0.81D-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 0.024732137 -0.011976051 -0.007277089 2 6 0.012270465 0.011578541 0.003216016 3 6 -0.000594192 0.002161893 0.000123181 4 6 -0.000379018 0.000524804 -0.000525806 5 6 -0.000389499 -0.000794405 0.001557487 6 6 -0.002635469 0.000244044 0.000397758 7 6 -0.014623033 -0.024897080 0.000567342 8 6 -0.015949319 0.019923177 0.004486377 9 6 -0.000320731 0.002948091 -0.003569630 10 6 -0.000442423 0.000097099 -0.000564223 11 6 -0.000047243 -0.000465732 0.000029670 12 6 0.000409346 -0.001200120 0.000501352 13 1 -0.000410080 0.000119301 0.000029224 14 1 0.000121519 -0.000249523 -0.000027359 15 1 -0.000037124 0.000306832 0.000040290 16 1 0.000180381 0.000007350 -0.000316687 17 1 0.000092702 0.000514554 0.000252876 18 1 0.000106734 0.000335756 0.000174578 19 1 0.000157566 0.000195030 -0.000437405 20 1 0.000120995 -0.000295263 -0.000190219 21 1 0.000262403 -0.000393267 0.000136301 22 1 0.000095186 0.000157917 0.000064822 23 1 0.000038718 -0.000153029 0.000112079 24 1 -0.000076175 0.000382675 -0.000388949 25 1 0.000131189 0.000545194 0.000451766 26 1 0.000343697 -0.000280903 0.000296782 27 1 -0.000351277 -0.000172238 0.000234291 28 1 0.000374192 -0.000512018 0.000108290 29 1 -0.000341337 -0.000003785 0.000320035 30 1 -0.002840310 0.001351155 0.000196850 ------------------------------------------------------------------- Cartesian Forces: Max 0.024897080 RMS 0.005438865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037523715 RMS 0.005623635 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 --- -0.07035 0.00078 0.00211 0.00368 0.00478 Eigenvalues --- 0.01170 0.01361 0.01463 0.01590 0.01961 Eigenvalues --- 0.02359 0.02479 0.02698 0.03031 0.03054 Eigenvalues --- 0.03060 0.03082 0.03247 0.03359 0.03431 Eigenvalues --- 0.03489 0.03626 0.03902 0.03932 0.04474 Eigenvalues --- 0.04726 0.05271 0.05546 0.05732 0.05930 Eigenvalues --- 0.06083 0.06458 0.06635 0.06837 0.06920 Eigenvalues --- 0.07310 0.07517 0.07615 0.07659 0.07824 Eigenvalues --- 0.09087 0.09269 0.09491 0.09674 0.10097 Eigenvalues --- 0.11187 0.11783 0.14021 0.15032 0.15733 Eigenvalues --- 0.16187 0.18226 0.23461 0.23825 0.24411 Eigenvalues --- 0.24476 0.25209 0.25327 0.25340 0.25355 Eigenvalues --- 0.25408 0.25456 0.25484 0.25607 0.25678 Eigenvalues --- 0.26113 0.26877 0.26908 0.27100 0.27541 Eigenvalues --- 0.27598 0.28419 0.31776 0.31998 0.34022 Eigenvalues --- 0.35362 0.36228 0.36528 0.39252 0.42143 Eigenvalues --- 0.42596 0.44676 0.58243 0.75896 Eigenvectors required to have negative eigenvalues: D50 A5 D51 D2 A6 1 0.32411 -0.28685 0.27159 0.24795 0.22500 A34 D58 D55 D48 D4 1 -0.20739 -0.20521 -0.19549 0.18871 0.18806 RFO step: Lambda0=1.667274419D-02 Lambda=-1.66253496D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08416551 RMS(Int)= 0.00303786 Iteration 2 RMS(Cart)= 0.00498994 RMS(Int)= 0.00022033 Iteration 3 RMS(Cart)= 0.00002081 RMS(Int)= 0.00021961 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72682 0.00335 0.00000 -0.01461 -0.01474 2.71208 R2 2.82334 -0.00018 0.00000 0.00312 0.00312 2.82646 R3 2.03754 -0.00005 0.00000 0.00091 0.00091 2.03845 R4 2.79583 -0.00140 0.00000 0.00447 0.00445 2.80028 R5 2.61910 -0.03238 0.00000 0.00695 0.00695 2.62606 R6 2.94771 0.00101 0.00000 0.00870 0.00870 2.95641 R7 2.08580 0.00000 0.00000 -0.00230 -0.00230 2.08351 R8 2.09034 -0.00023 0.00000 -0.00228 -0.00228 2.08806 R9 2.91767 0.00379 0.00000 0.00656 0.00666 2.92433 R10 2.09058 -0.00004 0.00000 -0.00011 -0.00011 2.09048 R11 2.08702 0.00000 0.00000 -0.00090 -0.00090 2.08612 R12 2.94865 0.00354 0.00000 0.01011 0.01013 2.95878 R13 2.08705 0.00000 0.00000 -0.00152 -0.00152 2.08553 R14 2.09132 -0.00003 0.00000 -0.00053 -0.00053 2.09079 R15 2.08337 -0.00008 0.00000 -0.00186 -0.00186 2.08151 R16 2.08998 -0.00020 0.00000 -0.00213 -0.00213 2.08785 R17 2.65967 0.01072 0.00000 -0.00412 -0.00434 2.65533 R18 2.83093 -0.00032 0.00000 -0.00098 -0.00105 2.82988 R19 2.04998 -0.00053 0.00000 0.00214 0.00214 2.05212 R20 2.82659 -0.00258 0.00000 -0.00118 -0.00133 2.82526 R21 2.90846 0.00139 0.00000 -0.00052 -0.00043 2.90803 R22 2.09547 0.00022 0.00000 0.00126 0.00126 2.09672 R23 2.09521 -0.00030 0.00000 -0.00167 -0.00167 2.09354 R24 2.90063 0.00416 0.00000 0.00056 0.00070 2.90133 R25 2.09288 -0.00007 0.00000 0.00039 0.00039 2.09327 R26 2.08605 -0.00009 0.00000 0.00013 0.00013 2.08618 R27 2.90921 0.00299 0.00000 -0.00059 -0.00042 2.90879 R28 2.08591 -0.00009 0.00000 0.00003 0.00003 2.08595 R29 2.09323 0.00000 0.00000 0.00033 0.00033 2.09355 R30 2.09818 0.00012 0.00000 0.00078 0.00078 2.09896 R31 2.09638 -0.00030 0.00000 -0.00135 -0.00135 2.09503 A1 1.93657 -0.00447 0.00000 -0.00700 -0.00745 1.92912 A2 2.13037 0.00162 0.00000 0.00205 0.00186 2.13223 A3 2.06830 0.00030 0.00000 -0.01120 -0.01117 2.05713 A4 2.02051 0.01066 0.00000 -0.00909 -0.00970 2.01081 A5 1.84103 -0.03040 0.00000 0.03510 0.03534 1.87637 A6 2.33733 0.02151 0.00000 -0.01445 -0.01441 2.32292 A7 1.82535 -0.00590 0.00000 -0.02473 -0.02504 1.80031 A8 1.96687 0.00398 0.00000 0.01069 0.01073 1.97760 A9 1.95388 -0.00042 0.00000 0.00791 0.00787 1.96175 A10 1.92774 0.00074 0.00000 0.00140 0.00160 1.92934 A11 1.92757 0.00251 0.00000 0.00106 0.00110 1.92867 A12 1.86365 -0.00081 0.00000 0.00349 0.00336 1.86701 A13 1.99453 0.00328 0.00000 0.01064 0.01048 2.00501 A14 1.89177 -0.00040 0.00000 -0.00443 -0.00439 1.88737 A15 1.90177 -0.00157 0.00000 -0.00280 -0.00274 1.89903 A16 1.90554 -0.00282 0.00000 -0.00450 -0.00447 1.90107 A17 1.90446 0.00083 0.00000 -0.00130 -0.00123 1.90323 A18 1.86114 0.00051 0.00000 0.00188 0.00185 1.86299 A19 1.99660 -0.00094 0.00000 0.00701 0.00669 2.00329 A20 1.90900 -0.00061 0.00000 -0.00204 -0.00201 1.90699 A21 1.90149 0.00109 0.00000 -0.00237 -0.00222 1.89927 A22 1.89833 0.00000 0.00000 0.00069 0.00081 1.89914 A23 1.89560 0.00067 0.00000 -0.00555 -0.00547 1.89012 A24 1.85781 -0.00015 0.00000 0.00195 0.00190 1.85970 A25 1.80829 0.00111 0.00000 -0.01229 -0.01253 1.79576 A26 1.97245 -0.00119 0.00000 0.00391 0.00389 1.97634 A27 1.97222 0.00019 0.00000 0.00388 0.00395 1.97617 A28 1.92758 0.00145 0.00000 0.00028 0.00049 1.92807 A29 1.92299 -0.00189 0.00000 -0.00195 -0.00203 1.92096 A30 1.86123 0.00032 0.00000 0.00563 0.00558 1.86681 A31 2.08579 -0.00613 0.00000 0.01563 0.01405 2.09984 A32 2.15470 0.00017 0.00000 -0.00537 -0.00565 2.14905 A33 2.00672 0.00532 0.00000 0.00664 0.00640 2.01312 A34 1.88684 -0.03752 0.00000 0.00065 0.00079 1.88764 A35 2.23773 0.02607 0.00000 -0.01021 -0.01015 2.22758 A36 2.14025 0.01129 0.00000 0.01810 0.01688 2.15713 A37 1.94559 -0.00671 0.00000 -0.00064 -0.00134 1.94425 A38 1.90752 0.00269 0.00000 -0.00043 -0.00013 1.90739 A39 1.91499 0.00189 0.00000 0.00276 0.00288 1.91787 A40 1.91965 0.00216 0.00000 -0.00680 -0.00661 1.91304 A41 1.92749 0.00120 0.00000 0.00332 0.00351 1.93100 A42 1.84593 -0.00084 0.00000 0.00189 0.00180 1.84772 A43 1.92670 0.00060 0.00000 0.01089 0.01048 1.93718 A44 1.91322 0.00036 0.00000 -0.00538 -0.00521 1.90800 A45 1.92452 -0.00077 0.00000 -0.00062 -0.00053 1.92399 A46 1.90990 -0.00008 0.00000 -0.00107 -0.00104 1.90886 A47 1.93300 -0.00023 0.00000 -0.00513 -0.00491 1.92808 A48 1.85513 0.00011 0.00000 0.00078 0.00070 1.85583 A49 1.92950 0.00507 0.00000 0.00958 0.00926 1.93876 A50 1.93388 -0.00080 0.00000 -0.00519 -0.00501 1.92887 A51 1.90659 -0.00223 0.00000 -0.00043 -0.00042 1.90617 A52 1.92446 -0.00215 0.00000 0.00002 0.00009 1.92454 A53 1.91138 -0.00090 0.00000 -0.00496 -0.00483 1.90656 A54 1.85650 0.00080 0.00000 0.00052 0.00046 1.85696 A55 1.96161 -0.00136 0.00000 0.00108 0.00058 1.96219 A56 1.90076 0.00151 0.00000 -0.00064 -0.00040 1.90036 A57 1.91933 -0.00039 0.00000 0.00043 0.00050 1.91983 A58 1.91151 -0.00004 0.00000 -0.00428 -0.00413 1.90737 A59 1.92332 0.00052 0.00000 0.00221 0.00235 1.92567 A60 1.84343 -0.00014 0.00000 0.00113 0.00107 1.84449 D1 -1.24667 0.00044 0.00000 -0.06468 -0.06480 -1.31147 D2 1.52663 0.00900 0.00000 -0.04409 -0.04376 1.48287 D3 1.32680 -0.00409 0.00000 -0.09669 -0.09704 1.22976 D4 -2.18308 0.00447 0.00000 -0.07609 -0.07600 -2.25909 D5 1.07600 -0.00436 0.00000 0.01476 0.01451 1.09051 D6 -3.12060 -0.00254 0.00000 0.00944 0.00929 -3.11131 D7 -1.00495 -0.00287 0.00000 0.02275 0.02269 -0.98226 D8 -1.52004 -0.00056 0.00000 0.04072 0.04052 -1.47953 D9 0.56655 0.00126 0.00000 0.03539 0.03529 0.60184 D10 2.68219 0.00092 0.00000 0.04871 0.04870 2.73089 D11 1.00956 -0.00106 0.00000 0.04102 0.04077 1.05033 D12 3.10413 -0.00173 0.00000 0.03285 0.03257 3.13670 D13 -1.07785 -0.00025 0.00000 0.05069 0.05060 -1.02725 D14 -1.62948 0.00276 0.00000 -0.00130 -0.00124 -1.63072 D15 0.46509 0.00209 0.00000 -0.00946 -0.00943 0.45566 D16 2.56629 0.00357 0.00000 0.00838 0.00860 2.57489 D17 0.36987 -0.00795 0.00000 -0.04642 -0.04671 0.32316 D18 -2.56847 -0.00697 0.00000 -0.09553 -0.09518 -2.66366 D19 3.04457 -0.00461 0.00000 -0.01472 -0.01507 3.02950 D20 0.10623 -0.00364 0.00000 -0.06383 -0.06355 0.04268 D21 -0.80434 0.00405 0.00000 0.00131 0.00141 -0.80294 D22 1.32477 0.00233 0.00000 -0.00060 -0.00057 1.32420 D23 -2.93953 0.00188 0.00000 -0.00226 -0.00220 -2.94173 D24 -2.92492 0.00242 0.00000 0.00256 0.00261 -2.92231 D25 -0.79580 0.00070 0.00000 0.00066 0.00063 -0.79517 D26 1.22308 0.00025 0.00000 -0.00101 -0.00100 1.22208 D27 1.30067 0.00140 0.00000 -0.00326 -0.00323 1.29744 D28 -2.85340 -0.00031 0.00000 -0.00517 -0.00521 -2.85861 D29 -0.83451 -0.00077 0.00000 -0.00683 -0.00684 -0.84135 D30 0.85749 0.00073 0.00000 -0.02517 -0.02523 0.83226 D31 2.99159 -0.00040 0.00000 -0.02090 -0.02098 2.97060 D32 -1.26741 -0.00031 0.00000 -0.02103 -0.02106 -1.28847 D33 -1.26406 0.00110 0.00000 -0.02338 -0.02337 -1.28743 D34 0.87004 -0.00003 0.00000 -0.01911 -0.01913 0.85091 D35 2.89423 0.00006 0.00000 -0.01924 -0.01920 2.87502 D36 2.99120 0.00160 0.00000 -0.02240 -0.02241 2.96879 D37 -1.15789 0.00047 0.00000 -0.01813 -0.01817 -1.17605 D38 0.86630 0.00056 0.00000 -0.01825 -0.01824 0.84806 D39 -0.92460 -0.00139 0.00000 0.02708 0.02702 -0.89758 D40 -3.04164 -0.00136 0.00000 0.02949 0.02944 -3.01220 D41 1.18984 -0.00148 0.00000 0.02359 0.02352 1.21336 D42 -3.06450 0.00006 0.00000 0.02435 0.02435 -3.04016 D43 1.10164 0.00009 0.00000 0.02676 0.02677 1.12841 D44 -0.95006 -0.00003 0.00000 0.02086 0.02085 -0.92921 D45 1.20352 -0.00012 0.00000 0.02466 0.02461 1.22813 D46 -0.91352 -0.00010 0.00000 0.02706 0.02703 -0.88649 D47 -2.96522 -0.00022 0.00000 0.02117 0.02111 -2.94411 D48 -2.41151 -0.00388 0.00000 -0.14727 -0.14784 -2.55935 D49 0.54063 -0.00224 0.00000 -0.10534 -0.10548 0.43515 D50 1.02958 -0.00209 0.00000 -0.21723 -0.21737 0.81221 D51 -2.30146 -0.00045 0.00000 -0.17530 -0.17501 -2.47647 D52 -0.07307 0.00183 0.00000 0.06396 0.06383 -0.00924 D53 2.04823 0.00193 0.00000 0.05880 0.05871 2.10694 D54 -2.22268 0.00239 0.00000 0.06003 0.06003 -2.16265 D55 2.79351 -0.00048 0.00000 0.12601 0.12602 2.91953 D56 -1.36837 -0.00038 0.00000 0.12085 0.12090 -1.24747 D57 0.64391 0.00008 0.00000 0.12208 0.12222 0.76613 D58 2.77972 -0.00370 0.00000 0.12530 0.12523 2.90496 D59 -1.37774 -0.00356 0.00000 0.11603 0.11597 -1.26177 D60 0.63894 -0.00199 0.00000 0.11959 0.11967 0.75860 D61 -0.13204 0.00197 0.00000 0.07221 0.07218 -0.05986 D62 1.99368 0.00211 0.00000 0.06294 0.06292 2.05659 D63 -2.27283 0.00368 0.00000 0.06651 0.06662 -2.20621 D64 -0.67966 0.00042 0.00000 -0.00890 -0.00866 -0.68832 D65 1.42546 0.00093 0.00000 -0.00677 -0.00667 1.41879 D66 -2.82118 0.00083 0.00000 -0.00937 -0.00921 -2.83038 D67 -2.79835 0.00002 0.00000 -0.00329 -0.00313 -2.80147 D68 -0.69322 0.00053 0.00000 -0.00116 -0.00114 -0.69437 D69 1.34332 0.00043 0.00000 -0.00376 -0.00368 1.33965 D70 1.45394 -0.00095 0.00000 -0.00349 -0.00344 1.45050 D71 -2.72412 -0.00044 0.00000 -0.00136 -0.00146 -2.72558 D72 -0.68758 -0.00054 0.00000 -0.00397 -0.00399 -0.69157 D73 1.12406 0.00098 0.00000 -0.02264 -0.02261 1.10145 D74 -3.02013 0.00120 0.00000 -0.01957 -0.01956 -3.03969 D75 -0.98042 0.00036 0.00000 -0.02223 -0.02217 -1.00258 D76 -0.98305 0.00021 0.00000 -0.02217 -0.02210 -1.00514 D77 1.15595 0.00042 0.00000 -0.01909 -0.01906 1.13689 D78 -3.08752 -0.00042 0.00000 -0.02175 -0.02166 -3.10918 D79 -3.02257 0.00026 0.00000 -0.01946 -0.01946 -3.04203 D80 -0.88358 0.00047 0.00000 -0.01639 -0.01642 -0.90000 D81 1.15614 -0.00037 0.00000 -0.01905 -0.01902 1.13712 D82 -0.72895 0.00192 0.00000 -0.00227 -0.00205 -0.73100 D83 -2.84411 0.00094 0.00000 0.00081 0.00095 -2.84317 D84 1.41842 0.00084 0.00000 0.00066 0.00072 1.41914 D85 -2.87344 0.00095 0.00000 -0.00224 -0.00210 -2.87553 D86 1.29458 -0.00003 0.00000 0.00084 0.00090 1.29549 D87 -0.72607 -0.00013 0.00000 0.00069 0.00068 -0.72540 D88 1.37266 0.00177 0.00000 0.00005 0.00014 1.37281 D89 -0.74250 0.00079 0.00000 0.00313 0.00314 -0.73936 D90 -2.76316 0.00069 0.00000 0.00298 0.00291 -2.76024 Item Value Threshold Converged? Maximum Force 0.037524 0.000450 NO RMS Force 0.005624 0.000300 NO Maximum Displacement 0.377285 0.001800 NO RMS Displacement 0.084287 0.001200 NO Predicted change in Energy= 7.931784D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.214964 -1.062459 -0.834687 2 6 0 -0.852887 0.324811 -0.898734 3 6 0 -1.969152 1.278427 -0.697665 4 6 0 -2.483636 0.926703 0.737309 5 6 0 -2.662142 -0.585643 1.012390 6 6 0 -1.449776 -1.478398 0.582697 7 6 0 1.075559 -0.859710 -0.916585 8 6 0 0.517866 0.409338 -0.686555 9 6 0 1.283453 1.557453 -0.111298 10 6 0 2.716089 1.143106 0.268138 11 6 0 2.736623 -0.261706 0.887238 12 6 0 2.260177 -1.319594 -0.124304 13 1 0 -1.655449 2.334192 -0.748225 14 1 0 -1.768197 1.342852 1.471281 15 1 0 -2.854018 -0.739858 2.088200 16 1 0 -1.701496 -2.545716 0.686351 17 1 0 1.318369 2.382601 -0.852235 18 1 0 3.353071 1.154584 -0.638033 19 1 0 3.748868 -0.509288 1.251263 20 1 0 1.990376 -2.250525 0.418165 21 1 0 -2.775541 1.145592 -1.441314 22 1 0 -3.446533 1.439637 0.905796 23 1 0 -3.562660 -0.941886 0.477346 24 1 0 -0.584646 -1.285760 1.242332 25 1 0 3.087410 -1.599727 -0.807167 26 1 0 2.072501 -0.279197 1.773800 27 1 0 3.154407 1.878595 0.965032 28 1 0 0.748238 1.963734 0.769506 29 1 0 -1.802475 -1.538756 -1.603824 30 1 0 0.832032 -1.466785 -1.783422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435172 0.000000 3 C 2.463194 1.481844 0.000000 4 C 2.835042 2.387101 1.564465 0.000000 5 C 2.394445 2.784730 2.622838 1.547490 0.000000 6 C 1.495700 2.408833 3.083693 2.622457 1.565719 7 C 2.300936 2.263252 3.726904 4.312134 4.215028 8 C 2.278339 1.389650 2.634520 3.362152 3.740167 9 C 3.691791 2.589094 3.316794 3.912664 4.628526 10 C 4.640465 3.843018 4.785663 5.225332 5.698057 11 C 4.384206 4.051947 5.198869 5.355921 5.409922 12 C 3.556313 3.604854 4.996566 5.319021 5.104898 13 H 3.426185 2.168956 1.102545 2.207652 3.555085 14 H 3.377733 2.737000 2.179188 1.106232 2.174583 15 H 3.366577 3.749643 3.552113 2.177043 1.103615 16 H 2.179523 3.387116 4.075685 3.559780 2.207041 17 H 4.276274 2.991824 3.471438 4.370529 5.303938 18 H 5.081426 4.294947 5.323997 6.000887 6.475729 19 H 5.412653 5.147267 6.300000 6.416411 6.415913 20 H 3.640788 4.055948 5.420003 5.496672 4.977032 21 H 2.771080 2.159786 1.104953 2.208962 3.005111 22 H 3.777521 3.350547 2.186259 1.103929 2.174486 23 H 2.692145 3.292566 2.974846 2.173361 1.106397 24 H 2.182010 2.692592 3.500785 2.959088 2.204319 25 H 4.335877 4.386133 5.819328 6.309105 6.115267 26 H 4.269090 4.008136 4.986912 4.825650 4.805258 27 H 5.565985 4.684685 5.419928 5.722367 6.317195 28 H 3.947839 2.834200 3.163296 3.394330 4.264856 29 H 1.078703 2.207205 2.964022 3.467473 2.914108 30 H 2.292110 2.613702 4.069605 4.803802 4.560945 6 7 8 9 10 6 C 0.000000 7 C 3.001323 0.000000 8 C 3.007684 1.405140 0.000000 9 C 4.143496 2.556244 1.495062 0.000000 10 C 4.932106 2.847136 2.506400 1.538863 0.000000 11 C 4.370243 2.523989 2.801786 2.533400 1.535319 12 C 3.780056 1.497506 2.518130 3.038347 2.535105 13 H 4.043451 4.205681 2.903818 3.105824 4.643492 14 H 2.974966 4.317422 3.279297 3.444297 4.647179 15 H 2.187207 4.948199 4.515476 5.218630 6.155021 16 H 1.101488 3.622714 3.942434 5.136357 5.770388 17 H 4.962758 3.252027 2.135889 1.109539 2.178349 18 H 5.611606 3.053201 2.931916 2.173262 1.107711 19 H 5.330296 3.459617 3.877936 3.493746 2.182562 20 H 3.529574 2.133733 3.234743 3.909062 3.473601 21 H 3.569257 4.373504 3.458072 4.291154 5.751542 22 H 3.550543 5.390490 4.394719 4.839538 6.202616 23 H 2.182481 4.843849 4.453220 5.484343 6.619189 24 H 1.104842 2.756578 2.794547 3.661417 4.212280 25 H 4.746841 2.146426 3.263962 3.702199 2.969393 26 H 3.906820 2.927296 2.990705 2.747631 2.168910 27 H 5.710874 3.919236 3.440611 2.182221 1.103960 28 H 4.088329 3.304826 2.142272 1.107852 2.190260 29 H 2.215607 3.035866 3.165508 4.619210 5.577997 30 H 3.287142 1.085933 2.195827 3.485081 3.817080 11 12 13 14 15 11 C 0.000000 12 C 1.539267 0.000000 13 H 5.357585 5.391804 0.000000 14 H 4.817584 5.085499 2.433449 0.000000 15 H 5.738136 5.602344 4.351052 2.428431 0.000000 16 H 4.995394 4.225564 5.086613 3.967559 2.560198 17 H 3.468367 3.888847 2.976030 4.000837 5.983705 18 H 2.170792 2.753160 5.146735 5.541844 7.039120 19 H 1.103835 2.182884 6.425727 5.823817 6.659710 20 H 2.175388 1.110720 5.972615 5.305495 5.342217 21 H 6.147079 5.759350 1.774189 3.088181 4.002318 22 H 6.412981 6.421915 2.596920 1.773683 2.549383 23 H 6.349144 5.866011 3.983989 3.070511 1.771395 24 H 3.493652 3.156241 4.267667 2.891853 2.482650 25 H 2.187318 1.108644 6.162297 6.117762 6.665065 26 H 1.107861 2.172658 5.204615 4.180134 4.957989 27 H 2.182083 3.494955 5.126162 4.977483 6.649735 28 H 2.986657 3.723586 2.866785 2.685223 4.693038 29 H 5.332884 4.329221 3.969054 4.214394 3.921099 30 H 3.494582 2.194068 4.659036 5.024772 5.394890 16 17 18 19 20 16 H 0.000000 17 H 5.981232 0.000000 18 H 6.402723 2.386194 0.000000 19 H 5.845737 4.323778 2.548444 0.000000 20 H 3.713351 4.850914 3.816708 2.611179 0.000000 21 H 4.393891 4.317094 6.181037 7.249587 6.140458 22 H 4.356185 5.165670 6.978487 7.462671 6.589010 23 H 2.465743 6.053466 7.312086 7.365089 5.705458 24 H 1.773121 4.633093 4.999667 4.402538 2.870672 25 H 5.104812 4.357806 2.772258 2.421512 1.768745 26 H 4.534613 3.814439 3.084238 1.770930 2.393872 27 H 6.575104 2.632018 1.770163 2.477357 4.324773 28 H 5.132567 1.769334 3.069372 3.918126 4.407530 29 H 2.503810 5.067701 5.896312 6.326827 4.356693 30 H 3.699004 3.990163 3.813021 4.316717 2.608255 21 22 23 24 25 21 H 0.000000 22 H 2.458784 0.000000 23 H 2.942512 2.422542 0.000000 24 H 4.232427 3.966288 3.093868 0.000000 25 H 6.504853 7.407050 6.804863 4.216991 0.000000 26 H 5.989198 5.845302 5.820223 2.890685 3.071681 27 H 6.441434 6.615784 7.301503 4.906176 3.904344 28 H 4.239586 4.229580 5.206902 3.543918 4.544874 29 H 2.859894 4.227522 2.790300 3.106077 4.954731 30 H 4.467228 5.829691 4.969900 3.345882 2.461194 26 27 28 29 30 26 H 0.000000 27 H 2.545720 0.000000 28 H 2.791598 2.415602 0.000000 29 H 5.292473 6.545838 4.940270 0.000000 30 H 3.950057 4.913145 4.277022 2.641602 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 -1.212310 -1.003688 -0.913250 2 6 0 -0.827938 0.378867 -0.890422 3 6 0 -1.933564 1.337618 -0.657511 4 6 0 -2.483340 0.913181 0.744327 5 6 0 -2.690533 -0.609257 0.928665 6 6 0 -1.483115 -1.495801 0.472970 7 6 0 1.082242 -0.834112 -0.937367 8 6 0 0.539184 0.428726 -0.646254 9 6 0 1.309879 1.529521 0.009102 10 6 0 2.727775 1.070842 0.392879 11 6 0 2.713967 -0.367107 0.930760 12 6 0 2.242846 -1.357709 -0.149098 13 1 0 -1.602868 2.389274 -0.641186 14 1 0 -1.777227 1.275075 1.515162 15 1 0 -2.907270 -0.821350 1.989800 16 1 0 -1.753138 -2.563029 0.510223 17 1 0 1.372869 2.394859 -0.682489 18 1 0 3.383739 1.123501 -0.498166 19 1 0 3.714471 -0.651557 1.300264 20 1 0 1.947607 -2.313493 0.333612 21 1 0 -2.726090 1.260579 -1.423598 22 1 0 -3.441659 1.431371 0.922549 23 1 0 -3.584929 -0.919655 0.356107 24 1 0 -0.629196 -1.355240 1.159804 25 1 0 3.079880 -1.611984 -0.830133 26 1 0 2.031193 -0.424207 1.801343 27 1 0 3.162489 1.758162 1.139433 28 1 0 0.762524 1.893666 0.900808 29 1 0 -1.790714 -1.425715 -1.720061 30 1 0 0.847771 -1.386750 -1.842279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6907148 0.6805686 0.5987803 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 416.9645346685 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_ts_opt_tsb_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.011817 -0.005205 0.004053 Ang= 1.55 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) = 0.882508012170E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-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 0.006118796 -0.004332562 0.002173379 2 6 0.000887823 0.005050962 -0.002328948 3 6 -0.000046019 -0.000306916 0.000729723 4 6 -0.000336371 -0.000047858 -0.000303966 5 6 0.000049304 -0.000276073 -0.000142590 6 6 -0.002409890 0.001117529 -0.000101825 7 6 -0.001588195 -0.004230706 -0.002790810 8 6 -0.001954584 0.002940541 0.003312186 9 6 0.000465565 0.000222776 -0.001867893 10 6 0.000060087 -0.000208226 -0.000635470 11 6 -0.000765519 0.000029234 0.000196823 12 6 -0.001442862 -0.000449291 0.001062420 13 1 -0.000117497 0.000009307 -0.000034711 14 1 0.000027201 -0.000119040 0.000039454 15 1 0.000212762 0.000195256 0.000062961 16 1 0.000152753 -0.000018741 -0.000217004 17 1 -0.000506489 0.000216157 0.000254034 18 1 0.000282596 0.000169244 0.000225924 19 1 0.000157398 -0.000012219 -0.000385253 20 1 0.000272854 -0.000418830 -0.000393372 21 1 0.000099328 -0.000416294 -0.000017266 22 1 0.000043192 0.000068012 0.000017706 23 1 -0.000076953 -0.000050433 0.000217949 24 1 -0.000119395 0.000104213 0.000029016 25 1 0.000197318 0.000642724 -0.000017233 26 1 0.000366245 -0.000047552 0.000291980 27 1 -0.000260474 -0.000020481 0.000211017 28 1 0.000307114 -0.000479982 0.000424749 29 1 -0.000065437 0.000373180 0.000055149 30 1 -0.000010651 0.000296069 -0.000068132 ------------------------------------------------------------------- Cartesian Forces: Max 0.006118796 RMS 0.001348461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006980022 RMS 0.001113359 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06780 0.00079 0.00210 0.00335 0.00478 Eigenvalues --- 0.01195 0.01418 0.01562 0.01737 0.02152 Eigenvalues --- 0.02341 0.02614 0.03028 0.03051 0.03060 Eigenvalues --- 0.03079 0.03236 0.03359 0.03422 0.03483 Eigenvalues --- 0.03579 0.03627 0.03904 0.03962 0.04480 Eigenvalues --- 0.04716 0.05268 0.05554 0.05757 0.05927 Eigenvalues --- 0.06087 0.06450 0.06635 0.06837 0.06922 Eigenvalues --- 0.07310 0.07517 0.07592 0.07659 0.07825 Eigenvalues --- 0.09061 0.09284 0.09491 0.09677 0.09990 Eigenvalues --- 0.11303 0.11763 0.14198 0.15150 0.15739 Eigenvalues --- 0.16206 0.18243 0.23220 0.23828 0.24332 Eigenvalues --- 0.24443 0.25123 0.25324 0.25334 0.25353 Eigenvalues --- 0.25408 0.25456 0.25484 0.25607 0.25678 Eigenvalues --- 0.26120 0.26863 0.26912 0.27015 0.27513 Eigenvalues --- 0.27588 0.28422 0.31771 0.32008 0.34032 Eigenvalues --- 0.35372 0.36252 0.36574 0.39262 0.42154 Eigenvalues --- 0.42615 0.44717 0.58269 0.75983 Eigenvectors required to have negative eigenvalues: D50 A5 D51 D2 A6 1 -0.32687 0.26924 -0.26167 -0.25304 -0.21086 D58 D48 D55 A34 D4 1 0.20346 -0.19671 0.19517 0.19427 -0.18985 RFO step: Lambda0=9.375930187D-04 Lambda=-1.91897061D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07450344 RMS(Int)= 0.00148772 Iteration 2 RMS(Cart)= 0.00272587 RMS(Int)= 0.00007331 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00007328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71208 0.00179 0.00000 0.00454 0.00456 2.71665 R2 2.82646 -0.00007 0.00000 -0.00127 -0.00128 2.82518 R3 2.03845 -0.00017 0.00000 0.00117 0.00117 2.03963 R4 2.80028 -0.00038 0.00000 -0.00200 -0.00202 2.79826 R5 2.62606 -0.00447 0.00000 0.00422 0.00422 2.63028 R6 2.95641 -0.00016 0.00000 -0.00109 -0.00108 2.95533 R7 2.08351 -0.00002 0.00000 -0.00066 -0.00066 2.08285 R8 2.08806 -0.00001 0.00000 0.00123 0.00123 2.08929 R9 2.92433 0.00012 0.00000 -0.00147 -0.00149 2.92285 R10 2.09048 0.00000 0.00000 0.00093 0.00093 2.09141 R11 2.08612 0.00000 0.00000 -0.00087 -0.00087 2.08526 R12 2.95878 -0.00002 0.00000 -0.00219 -0.00217 2.95661 R13 2.08553 0.00000 0.00000 0.00025 0.00025 2.08578 R14 2.09079 -0.00003 0.00000 -0.00055 -0.00055 2.09024 R15 2.08151 -0.00004 0.00000 -0.00034 -0.00034 2.08117 R16 2.08785 -0.00006 0.00000 0.00095 0.00095 2.08880 R17 2.65533 0.00243 0.00000 -0.00082 -0.00075 2.65458 R18 2.82988 -0.00069 0.00000 -0.00268 -0.00263 2.82724 R19 2.05212 -0.00011 0.00000 -0.00024 -0.00024 2.05187 R20 2.82526 -0.00109 0.00000 -0.00459 -0.00454 2.82072 R21 2.90803 0.00008 0.00000 -0.00089 -0.00092 2.90711 R22 2.09672 -0.00002 0.00000 -0.00082 -0.00082 2.09590 R23 2.09354 0.00001 0.00000 0.00187 0.00187 2.09540 R24 2.90133 0.00090 0.00000 0.00171 0.00162 2.90295 R25 2.09327 -0.00002 0.00000 -0.00112 -0.00112 2.09215 R26 2.08618 0.00002 0.00000 0.00168 0.00168 2.08787 R27 2.90879 0.00041 0.00000 -0.00095 -0.00099 2.90781 R28 2.08595 0.00002 0.00000 0.00202 0.00202 2.08797 R29 2.09355 0.00001 0.00000 -0.00129 -0.00129 2.09227 R30 2.09896 0.00009 0.00000 -0.00040 -0.00040 2.09855 R31 2.09503 0.00000 0.00000 0.00196 0.00196 2.09699 A1 1.92912 -0.00058 0.00000 0.00038 0.00035 1.92947 A2 2.13223 0.00012 0.00000 -0.00825 -0.00832 2.12391 A3 2.05713 -0.00042 0.00000 -0.00485 -0.00502 2.05212 A4 2.01081 0.00119 0.00000 -0.00616 -0.00613 2.00468 A5 1.87637 -0.00698 0.00000 -0.02347 -0.02337 1.85300 A6 2.32292 0.00586 0.00000 0.02405 0.02389 2.34681 A7 1.80031 -0.00005 0.00000 0.00199 0.00187 1.80218 A8 1.97760 0.00031 0.00000 0.00455 0.00460 1.98220 A9 1.96175 -0.00039 0.00000 -0.00831 -0.00829 1.95345 A10 1.92934 -0.00002 0.00000 0.00028 0.00025 1.92959 A11 1.92867 0.00007 0.00000 -0.00161 -0.00154 1.92713 A12 1.86701 0.00008 0.00000 0.00289 0.00289 1.86990 A13 2.00501 0.00045 0.00000 -0.00403 -0.00403 2.00098 A14 1.88737 -0.00011 0.00000 -0.00155 -0.00159 1.88579 A15 1.89903 -0.00013 0.00000 0.00339 0.00340 1.90243 A16 1.90107 -0.00035 0.00000 -0.00289 -0.00293 1.89815 A17 1.90323 0.00005 0.00000 0.00520 0.00522 1.90845 A18 1.86299 0.00007 0.00000 0.00008 0.00009 1.86308 A19 2.00329 -0.00018 0.00000 -0.00692 -0.00694 1.99635 A20 1.90699 -0.00021 0.00000 -0.00082 -0.00083 1.90616 A21 1.89927 0.00025 0.00000 0.00397 0.00399 1.90326 A22 1.89914 0.00006 0.00000 0.00080 0.00081 1.89994 A23 1.89012 0.00011 0.00000 0.00320 0.00320 1.89333 A24 1.85970 -0.00002 0.00000 0.00027 0.00027 1.85997 A25 1.79576 0.00073 0.00000 0.00160 0.00150 1.79726 A26 1.97634 -0.00048 0.00000 -0.00136 -0.00135 1.97499 A27 1.97617 -0.00004 0.00000 -0.00314 -0.00311 1.97306 A28 1.92807 0.00016 0.00000 0.00483 0.00484 1.93291 A29 1.92096 -0.00052 0.00000 -0.00318 -0.00313 1.91783 A30 1.86681 0.00014 0.00000 0.00131 0.00130 1.86811 A31 2.09984 -0.00131 0.00000 -0.00057 -0.00059 2.09926 A32 2.14905 0.00034 0.00000 0.00542 0.00522 2.15427 A33 2.01312 0.00089 0.00000 0.00116 0.00096 2.01409 A34 1.88764 -0.00658 0.00000 -0.00673 -0.00714 1.88050 A35 2.22758 0.00475 0.00000 0.00777 0.00740 2.23498 A36 2.15713 0.00191 0.00000 0.00537 0.00520 2.16233 A37 1.94425 -0.00118 0.00000 0.00314 0.00317 1.94742 A38 1.90739 0.00044 0.00000 0.00053 0.00049 1.90788 A39 1.91787 0.00030 0.00000 -0.00246 -0.00250 1.91537 A40 1.91304 0.00080 0.00000 0.00791 0.00786 1.92090 A41 1.93100 -0.00017 0.00000 -0.00923 -0.00920 1.92180 A42 1.84772 -0.00013 0.00000 0.00008 0.00011 1.84783 A43 1.93718 0.00007 0.00000 0.00636 0.00628 1.94346 A44 1.90800 0.00021 0.00000 0.00427 0.00425 1.91225 A45 1.92399 -0.00019 0.00000 -0.00507 -0.00503 1.91896 A46 1.90886 -0.00001 0.00000 0.00289 0.00284 1.91170 A47 1.92808 -0.00007 0.00000 -0.00779 -0.00774 1.92034 A48 1.85583 0.00000 0.00000 -0.00080 -0.00080 1.85503 A49 1.93876 0.00062 0.00000 0.00760 0.00743 1.94619 A50 1.92887 -0.00026 0.00000 -0.00914 -0.00909 1.91979 A51 1.90617 -0.00012 0.00000 0.00429 0.00427 1.91044 A52 1.92454 -0.00039 0.00000 -0.00652 -0.00645 1.91809 A53 1.90656 0.00004 0.00000 0.00444 0.00442 1.91097 A54 1.85696 0.00008 0.00000 -0.00079 -0.00079 1.85617 A55 1.96219 -0.00010 0.00000 0.00524 0.00522 1.96741 A56 1.90036 0.00021 0.00000 0.00250 0.00245 1.90281 A57 1.91983 -0.00010 0.00000 -0.00411 -0.00411 1.91572 A58 1.90737 0.00041 0.00000 0.00609 0.00605 1.91342 A59 1.92567 -0.00040 0.00000 -0.00928 -0.00927 1.91641 A60 1.84449 -0.00001 0.00000 -0.00056 -0.00054 1.84396 D1 -1.31147 0.00140 0.00000 0.00495 0.00482 -1.30665 D2 1.48287 0.00289 0.00000 -0.00188 -0.00161 1.48126 D3 1.22976 -0.00019 0.00000 -0.01704 -0.01717 1.21259 D4 -2.25909 0.00130 0.00000 -0.02387 -0.02359 -2.28268 D5 1.09051 -0.00097 0.00000 0.00370 0.00374 1.09424 D6 -3.11131 -0.00057 0.00000 0.00980 0.00979 -3.10152 D7 -0.98226 -0.00078 0.00000 0.00807 0.00809 -0.97417 D8 -1.47953 0.00033 0.00000 0.02604 0.02609 -1.45344 D9 0.60184 0.00073 0.00000 0.03214 0.03214 0.63398 D10 2.73089 0.00052 0.00000 0.03041 0.03044 2.76133 D11 1.05033 -0.00088 0.00000 0.00306 0.00308 1.05341 D12 3.13670 -0.00078 0.00000 0.00698 0.00694 -3.13954 D13 -1.02725 -0.00074 0.00000 0.00791 0.00789 -1.01937 D14 -1.63072 0.00089 0.00000 0.02726 0.02739 -1.60332 D15 0.45566 0.00099 0.00000 0.03118 0.03125 0.48691 D16 2.57489 0.00103 0.00000 0.03211 0.03220 2.60709 D17 0.32316 0.00155 0.00000 0.10450 0.10452 0.42768 D18 -2.66366 0.00102 0.00000 0.05875 0.05884 -2.60481 D19 3.02950 0.00118 0.00000 0.08392 0.08382 3.11332 D20 0.04268 0.00065 0.00000 0.03816 0.03815 0.08083 D21 -0.80294 0.00052 0.00000 -0.01601 -0.01598 -0.81892 D22 1.32420 0.00028 0.00000 -0.02363 -0.02362 1.30058 D23 -2.94173 0.00023 0.00000 -0.02258 -0.02257 -2.96430 D24 -2.92231 0.00019 0.00000 -0.02268 -0.02264 -2.94495 D25 -0.79517 -0.00004 0.00000 -0.03029 -0.03028 -0.82545 D26 1.22208 -0.00009 0.00000 -0.02924 -0.02923 1.19285 D27 1.29744 0.00007 0.00000 -0.02542 -0.02540 1.27204 D28 -2.85861 -0.00017 0.00000 -0.03304 -0.03304 -2.89165 D29 -0.84135 -0.00022 0.00000 -0.03199 -0.03199 -0.87335 D30 0.83226 0.00001 0.00000 0.01588 0.01584 0.84810 D31 2.97060 -0.00020 0.00000 0.01140 0.01138 2.98198 D32 -1.28847 -0.00019 0.00000 0.01347 0.01346 -1.27501 D33 -1.28743 0.00012 0.00000 0.02284 0.02282 -1.26462 D34 0.85091 -0.00010 0.00000 0.01835 0.01835 0.86926 D35 2.87502 -0.00009 0.00000 0.02043 0.02043 2.89546 D36 2.96879 0.00020 0.00000 0.02147 0.02145 2.99024 D37 -1.17605 -0.00001 0.00000 0.01699 0.01699 -1.15906 D38 0.84806 0.00000 0.00000 0.01906 0.01907 0.86713 D39 -0.89758 -0.00033 0.00000 -0.01035 -0.01036 -0.90794 D40 -3.01220 -0.00027 0.00000 -0.01205 -0.01205 -3.02425 D41 1.21336 -0.00022 0.00000 -0.01467 -0.01467 1.19870 D42 -3.04016 0.00002 0.00000 -0.00504 -0.00506 -3.04521 D43 1.12841 0.00009 0.00000 -0.00674 -0.00674 1.12167 D44 -0.92921 0.00014 0.00000 -0.00936 -0.00936 -0.93857 D45 1.22813 -0.00005 0.00000 -0.00750 -0.00752 1.22061 D46 -0.88649 0.00002 0.00000 -0.00920 -0.00920 -0.89569 D47 -2.94411 0.00007 0.00000 -0.01182 -0.01183 -2.95594 D48 -2.55935 -0.00042 0.00000 -0.05729 -0.05710 -2.61645 D49 0.43515 0.00044 0.00000 -0.01348 -0.01348 0.42167 D50 0.81221 -0.00015 0.00000 -0.08966 -0.08957 0.72265 D51 -2.47647 0.00071 0.00000 -0.04585 -0.04594 -2.52242 D52 -0.00924 -0.00008 0.00000 0.00262 0.00263 -0.00661 D53 2.10694 0.00052 0.00000 0.01544 0.01545 2.12239 D54 -2.16265 0.00058 0.00000 0.01393 0.01392 -2.14872 D55 2.91953 -0.00037 0.00000 0.03314 0.03316 2.95269 D56 -1.24747 0.00023 0.00000 0.04597 0.04598 -1.20149 D57 0.76613 0.00029 0.00000 0.04445 0.04445 0.81058 D58 2.90496 -0.00030 0.00000 0.05560 0.05573 2.96069 D59 -1.26177 0.00024 0.00000 0.06792 0.06802 -1.19375 D60 0.75860 0.00050 0.00000 0.06693 0.06703 0.82564 D61 -0.05986 -0.00030 0.00000 0.00425 0.00422 -0.05564 D62 2.05659 0.00024 0.00000 0.01656 0.01651 2.07310 D63 -2.20621 0.00051 0.00000 0.01557 0.01551 -2.19070 D64 -0.68832 0.00022 0.00000 0.01400 0.01403 -0.67428 D65 1.41879 0.00039 0.00000 0.02444 0.02446 1.44325 D66 -2.83038 0.00039 0.00000 0.02305 0.02308 -2.80731 D67 -2.80147 -0.00010 0.00000 0.00597 0.00597 -2.79550 D68 -0.69437 0.00007 0.00000 0.01641 0.01640 -0.67797 D69 1.33965 0.00007 0.00000 0.01502 0.01501 1.35466 D70 1.45050 -0.00033 0.00000 0.00654 0.00657 1.45707 D71 -2.72558 -0.00016 0.00000 0.01698 0.01700 -2.70858 D72 -0.69157 -0.00015 0.00000 0.01559 0.01562 -0.67595 D73 1.10145 0.00035 0.00000 -0.02556 -0.02556 1.07590 D74 -3.03969 0.00010 0.00000 -0.03500 -0.03501 -3.07471 D75 -1.00258 -0.00002 0.00000 -0.03869 -0.03870 -1.04128 D76 -1.00514 0.00005 0.00000 -0.03682 -0.03681 -1.04196 D77 1.13689 -0.00019 0.00000 -0.04626 -0.04627 1.09062 D78 -3.10918 -0.00031 0.00000 -0.04996 -0.04996 3.12405 D79 -3.04203 0.00010 0.00000 -0.03304 -0.03303 -3.07506 D80 -0.90000 -0.00014 0.00000 -0.04247 -0.04248 -0.94248 D81 1.13712 -0.00026 0.00000 -0.04617 -0.04617 1.09094 D82 -0.73100 0.00025 0.00000 0.01584 0.01584 -0.71516 D83 -2.84317 -0.00024 0.00000 0.00502 0.00500 -2.83817 D84 1.41914 -0.00024 0.00000 0.00743 0.00743 1.42656 D85 -2.87553 0.00042 0.00000 0.02680 0.02681 -2.84872 D86 1.29549 -0.00007 0.00000 0.01598 0.01597 1.31146 D87 -0.72540 -0.00007 0.00000 0.01838 0.01840 -0.70700 D88 1.37281 0.00052 0.00000 0.02889 0.02890 1.40171 D89 -0.73936 0.00004 0.00000 0.01807 0.01806 -0.72130 D90 -2.76024 0.00003 0.00000 0.02048 0.02049 -2.73975 Item Value Threshold Converged? Maximum Force 0.006980 0.000450 NO RMS Force 0.001113 0.000300 NO Maximum Displacement 0.238718 0.001800 NO RMS Displacement 0.074496 0.001200 NO Predicted change in Energy=-5.615626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192358 -1.076039 -0.772987 2 6 0 -0.849344 0.315024 -0.891074 3 6 0 -1.988802 1.250883 -0.755052 4 6 0 -2.525901 0.955280 0.683664 5 6 0 -2.697703 -0.546343 1.012151 6 6 0 -1.458249 -1.431650 0.654575 7 6 0 1.085107 -0.850432 -0.936544 8 6 0 0.517201 0.399872 -0.640690 9 6 0 1.271893 1.533054 -0.028826 10 6 0 2.719092 1.133398 0.306567 11 6 0 2.792138 -0.303688 0.844415 12 6 0 2.297688 -1.321975 -0.197865 13 1 0 -1.702448 2.310891 -0.851063 14 1 0 -1.820474 1.400244 1.411139 15 1 0 -2.918971 -0.659957 2.087507 16 1 0 -1.686449 -2.499233 0.799715 17 1 0 1.267291 2.395704 -0.725911 18 1 0 3.347734 1.221555 -0.600486 19 1 0 3.828830 -0.543469 1.142061 20 1 0 2.064535 -2.285268 0.303066 21 1 0 -2.774917 1.056329 -1.507732 22 1 0 -3.491295 1.472077 0.819983 23 1 0 -3.576807 -0.937020 0.466241 24 1 0 -0.614986 -1.186591 1.325877 25 1 0 3.111254 -1.548166 -0.917823 26 1 0 2.177560 -0.385917 1.761682 27 1 0 3.142430 1.836294 1.046445 28 1 0 0.750291 1.879754 0.886191 29 1 0 -1.769783 -1.583920 -1.530336 30 1 0 0.806910 -1.444074 -1.802090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437588 0.000000 3 C 2.459514 1.480776 0.000000 4 C 2.833095 2.387587 1.563892 0.000000 5 C 2.394443 2.789381 2.618314 1.546704 0.000000 6 C 1.495022 2.410532 3.076445 2.614988 1.564569 7 C 2.294448 2.258861 3.727918 4.350293 4.266090 8 C 2.262390 1.391883 2.649028 3.364946 3.736685 9 C 3.665198 2.593592 3.352485 3.907007 4.600567 10 C 4.620226 3.851989 4.827536 5.261548 5.714984 11 C 4.369065 4.081068 5.275639 5.467393 5.497761 12 C 3.545655 3.614431 5.030313 5.406477 5.198045 13 H 3.426016 2.170916 1.102196 2.207066 3.553292 14 H 3.361089 2.724148 2.177849 1.106725 2.172079 15 H 3.367008 3.755780 3.549177 2.175837 1.103747 16 H 2.177843 3.388149 4.070882 3.556938 2.209421 17 H 4.255007 2.972650 3.451609 4.295349 5.234279 18 H 5.091280 4.303685 5.338854 6.018266 6.501797 19 H 5.400312 5.172617 6.376800 6.545150 6.527827 20 H 3.636960 4.083893 5.482109 5.631884 5.119138 21 H 2.755238 2.153516 1.105603 2.207813 2.987362 22 H 3.783591 3.353564 2.187955 1.103470 2.177323 23 H 2.690838 3.293778 2.966519 2.175426 1.106105 24 H 2.179635 2.687869 3.486963 2.941368 2.201374 25 H 4.331854 4.377045 5.819943 6.372560 6.202615 26 H 4.272841 4.085411 5.135332 5.008342 4.935152 27 H 5.530136 4.690683 5.469702 5.747850 6.307558 28 H 3.906849 2.857601 3.254503 3.410148 4.217876 29 H 1.079324 2.204961 2.947057 3.452687 2.898593 30 H 2.278503 2.582160 4.021826 4.800365 4.583468 6 7 8 9 10 6 C 0.000000 7 C 3.055835 0.000000 8 C 2.989078 1.404744 0.000000 9 C 4.087809 2.557312 1.492662 0.000000 10 C 4.914342 2.854963 2.506727 1.538375 0.000000 11 C 4.401605 2.526796 2.806399 2.539157 1.536174 12 C 3.853017 1.496113 2.516145 3.038424 2.541828 13 H 4.041435 4.215653 2.936511 3.182422 4.719811 14 H 2.953510 4.361142 3.267335 3.413777 4.679631 15 H 2.186896 5.021335 4.513710 5.181843 6.178643 16 H 1.101306 3.662603 3.916076 5.069281 5.731317 17 H 4.897238 3.258060 2.133832 1.109105 2.183382 18 H 5.631354 3.086348 2.947659 2.175533 1.107117 19 H 5.383281 3.455842 3.877497 3.495833 2.177487 20 H 3.641734 2.134167 3.239583 3.913824 3.480766 21 H 3.549539 4.343015 3.467094 4.334871 5.786343 22 H 3.548558 5.424286 4.399003 4.838611 6.240770 23 H 2.183670 4.869162 4.446738 5.464087 6.629515 24 H 1.105347 2.849889 2.768772 3.576591 4.187770 25 H 4.833877 2.143002 3.255881 3.696956 2.973837 26 H 3.941872 2.947822 3.024178 2.776437 2.172311 27 H 5.656790 3.922158 3.435340 2.178777 1.104852 28 H 3.987066 3.299754 2.139100 1.108839 2.183847 29 H 2.212255 3.006823 3.155503 4.606718 5.559499 30 H 3.341601 1.085805 2.198389 3.496278 3.840082 11 12 13 14 15 11 C 0.000000 12 C 1.538745 0.000000 13 H 5.469185 5.442929 0.000000 14 H 4.949824 5.192170 2.441468 0.000000 15 H 5.855679 5.733648 4.352132 2.430760 0.000000 16 H 4.988002 4.272523 5.085530 3.949395 2.561338 17 H 3.475313 3.893801 2.973585 3.884870 5.897217 18 H 2.173198 2.781051 5.172406 5.548778 7.073682 19 H 1.104906 2.178502 6.535668 5.980390 6.814709 20 H 2.179248 1.110506 6.053665 5.468466 5.537256 21 H 6.194703 5.753556 1.776325 3.090154 3.986493 22 H 6.529584 6.508077 2.587658 1.773772 2.545533 23 H 6.411520 5.924434 3.974599 3.072514 1.771444 24 H 3.552439 3.289952 4.260754 2.855203 2.483097 25 H 2.180835 1.109681 6.169968 6.199930 6.795921 26 H 1.107180 2.174962 5.399415 4.392896 5.114283 27 H 2.177853 3.498080 5.224809 4.995354 6.637444 28 H 2.989699 3.717618 3.036423 2.667271 4.621339 29 H 5.299959 4.288171 3.954176 4.190476 3.906805 30 H 3.499371 2.193368 4.615311 5.031713 5.442976 16 17 18 19 20 16 H 0.000000 17 H 5.917138 0.000000 18 H 6.414657 2.392196 0.000000 19 H 5.861785 4.323140 2.526506 0.000000 20 H 3.789766 4.858589 3.841980 2.617348 0.000000 21 H 4.376196 4.329505 6.191708 7.293164 6.153500 22 H 4.362245 5.087928 6.989478 7.599368 6.726968 23 H 2.474907 5.999463 7.331208 7.446817 5.802512 24 H 1.774234 4.537139 5.021274 4.493874 3.071330 25 H 5.183862 4.357882 2.797852 2.401552 1.769042 26 H 4.507999 3.841110 3.087574 1.770719 2.397471 27 H 6.494286 2.640139 1.769869 2.478620 4.324551 28 H 5.012056 1.769849 3.064334 3.926179 4.406209 29 H 2.504771 5.070338 5.909677 6.290367 4.307580 30 H 3.754942 4.014225 3.873656 4.314060 2.592471 21 22 23 24 25 21 H 0.000000 22 H 2.470688 0.000000 23 H 2.917711 2.436431 0.000000 24 H 4.210146 3.949379 3.094130 0.000000 25 H 6.463621 7.465620 6.857062 4.364607 0.000000 26 H 6.107060 6.039442 5.924072 2.937571 3.066326 27 H 6.492085 6.647575 7.292191 4.830538 3.913296 28 H 4.340046 4.261647 5.180189 3.385229 4.536435 29 H 2.825194 4.222170 2.769501 3.106344 4.919448 30 H 4.378144 5.818399 4.961795 3.445615 2.470377 26 27 28 29 30 26 H 0.000000 27 H 2.526017 0.000000 28 H 2.817241 2.397894 0.000000 29 H 5.277700 6.516710 4.918070 0.000000 30 H 3.962177 4.932506 4.275265 2.594755 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 -1.174914 -1.051512 -0.840613 2 6 0 -0.830297 0.343191 -0.892597 3 6 0 -1.972897 1.272823 -0.741107 4 6 0 -2.539900 0.916864 0.672244 5 6 0 -2.717694 -0.597243 0.933317 6 6 0 -1.470500 -1.467039 0.564754 7 6 0 1.105352 -0.819906 -0.946648 8 6 0 0.530644 0.416958 -0.610222 9 6 0 1.271677 1.523040 0.064679 10 6 0 2.711748 1.109119 0.413192 11 6 0 2.774318 -0.349431 0.891260 12 6 0 2.302435 -1.322617 -0.203260 13 1 0 -1.685201 2.335852 -0.786216 14 1 0 -1.850152 1.330474 1.432516 15 1 0 -2.961416 -0.756121 1.998031 16 1 0 -1.701082 -2.539729 0.659839 17 1 0 1.281208 2.414374 -0.595281 18 1 0 3.359236 1.235325 -0.475931 19 1 0 3.804673 -0.601898 1.200205 20 1 0 2.059375 -2.306142 0.251521 21 1 0 -2.742931 1.110490 -1.517671 22 1 0 -3.508239 1.427741 0.809980 23 1 0 -3.584923 -0.964232 0.353056 24 1 0 -0.641652 -1.250825 1.263363 25 1 0 3.131061 -1.518441 -0.914895 26 1 0 2.140673 -0.470151 1.791131 27 1 0 3.119062 1.779994 1.190829 28 1 0 0.730788 1.830933 0.982375 29 1 0 -1.736025 -1.526761 -1.630696 30 1 0 0.845722 -1.376361 -1.842150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7170148 0.6691640 0.5922449 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 416.4563444405 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_ts_opt_tsb_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.008368 0.000510 -0.006880 Ang= 1.24 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) = 0.882054748296E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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 0.003012918 -0.001969162 -0.002063807 2 6 -0.000621458 0.001764612 0.002154715 3 6 0.000449650 0.000199138 0.000999660 4 6 -0.000029079 0.000203764 -0.000027986 5 6 -0.000026434 -0.000094697 0.000090041 6 6 -0.000250506 0.000124801 -0.000053308 7 6 -0.003479878 -0.003829884 0.003541867 8 6 -0.000460368 0.003254810 -0.003603487 9 6 0.000278878 0.000315426 -0.000611790 10 6 0.000138763 -0.000158268 -0.000136522 11 6 -0.000065542 0.000151773 0.000164473 12 6 0.000170361 -0.000411476 0.000188088 13 1 0.000076535 -0.000031145 -0.000094647 14 1 -0.000199099 0.000130550 0.000101299 15 1 0.000166121 0.000001937 0.000054429 16 1 -0.000070148 -0.000000918 0.000002412 17 1 0.000040882 0.000266709 0.000297462 18 1 -0.000015246 -0.000168299 0.000001011 19 1 -0.000049078 -0.000113278 0.000051607 20 1 0.000299516 -0.000014208 -0.000076643 21 1 0.000033417 0.000086348 -0.000007269 22 1 -0.000082198 -0.000117995 -0.000130423 23 1 -0.000101275 0.000026702 0.000160807 24 1 0.000117297 -0.000244842 -0.000010910 25 1 -0.000029004 0.000238867 -0.000121560 26 1 -0.000049351 0.000136780 -0.000056618 27 1 -0.000030077 0.000089996 -0.000090749 28 1 -0.000127576 -0.000347019 0.000015282 29 1 0.000090158 -0.000202132 -0.000107753 30 1 0.000811822 0.000711112 -0.000629681 ------------------------------------------------------------------- Cartesian Forces: Max 0.003829884 RMS 0.001017668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003419892 RMS 0.000647221 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 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06605 0.00076 0.00213 0.00361 0.00490 Eigenvalues --- 0.01201 0.01460 0.01650 0.01762 0.02232 Eigenvalues --- 0.02484 0.02636 0.03028 0.03054 0.03061 Eigenvalues --- 0.03079 0.03238 0.03363 0.03427 0.03485 Eigenvalues --- 0.03627 0.03819 0.03908 0.04220 0.04487 Eigenvalues --- 0.04888 0.05269 0.05600 0.05840 0.05933 Eigenvalues --- 0.06101 0.06457 0.06636 0.06837 0.06921 Eigenvalues --- 0.07310 0.07517 0.07595 0.07659 0.07826 Eigenvalues --- 0.09075 0.09295 0.09492 0.09678 0.10019 Eigenvalues --- 0.11372 0.11775 0.14223 0.15166 0.15743 Eigenvalues --- 0.16209 0.18278 0.23303 0.23828 0.24408 Eigenvalues --- 0.24447 0.25160 0.25326 0.25337 0.25354 Eigenvalues --- 0.25408 0.25457 0.25485 0.25607 0.25678 Eigenvalues --- 0.26126 0.26894 0.26913 0.27069 0.27523 Eigenvalues --- 0.27595 0.28420 0.31777 0.32008 0.34039 Eigenvalues --- 0.35390 0.36260 0.36590 0.39265 0.42162 Eigenvalues --- 0.42617 0.44746 0.58274 0.76079 Eigenvectors required to have negative eigenvalues: A5 D50 D2 D51 A6 1 0.29421 -0.28329 -0.26840 -0.24352 -0.23831 A34 D1 D4 D55 D48 1 0.21020 -0.18728 -0.18726 0.18145 -0.17617 RFO step: Lambda0=3.151932673D-04 Lambda=-5.32013802D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03434151 RMS(Int)= 0.00033107 Iteration 2 RMS(Cart)= 0.00051041 RMS(Int)= 0.00002273 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71665 0.00078 0.00000 -0.00574 -0.00574 2.71090 R2 2.82518 0.00001 0.00000 -0.00056 -0.00057 2.82461 R3 2.03963 0.00012 0.00000 0.00066 0.00066 2.04029 R4 2.79826 -0.00048 0.00000 0.00086 0.00085 2.79911 R5 2.63028 -0.00270 0.00000 0.00708 0.00708 2.63735 R6 2.95533 0.00021 0.00000 0.00117 0.00118 2.95650 R7 2.08285 0.00000 0.00000 -0.00048 -0.00048 2.08237 R8 2.08929 -0.00003 0.00000 0.00014 0.00014 2.08942 R9 2.92285 0.00070 0.00000 0.00112 0.00112 2.92397 R10 2.09141 -0.00001 0.00000 -0.00021 -0.00021 2.09119 R11 2.08526 0.00000 0.00000 0.00003 0.00003 2.08529 R12 2.95661 0.00060 0.00000 0.00177 0.00178 2.95838 R13 2.08578 0.00002 0.00000 0.00005 0.00005 2.08583 R14 2.09024 -0.00001 0.00000 -0.00017 -0.00017 2.09006 R15 2.08117 0.00002 0.00000 0.00010 0.00010 2.08127 R16 2.08880 0.00003 0.00000 -0.00034 -0.00034 2.08847 R17 2.65458 0.00108 0.00000 -0.00565 -0.00566 2.64892 R18 2.82724 0.00020 0.00000 0.00010 0.00011 2.82735 R19 2.05187 -0.00009 0.00000 0.00034 0.00034 2.05222 R20 2.82072 -0.00018 0.00000 0.00167 0.00167 2.82239 R21 2.90711 0.00011 0.00000 -0.00044 -0.00043 2.90668 R22 2.09590 0.00002 0.00000 -0.00088 -0.00088 2.09502 R23 2.09540 -0.00004 0.00000 0.00093 0.00093 2.09633 R24 2.90295 0.00028 0.00000 -0.00037 -0.00039 2.90256 R25 2.09215 -0.00002 0.00000 -0.00044 -0.00044 2.09171 R26 2.08787 -0.00002 0.00000 0.00027 0.00027 2.08814 R27 2.90781 0.00018 0.00000 -0.00030 -0.00028 2.90753 R28 2.08797 -0.00001 0.00000 0.00024 0.00024 2.08821 R29 2.09227 -0.00003 0.00000 -0.00050 -0.00050 2.09177 R30 2.09855 -0.00009 0.00000 -0.00107 -0.00107 2.09748 R31 2.09699 0.00001 0.00000 0.00102 0.00102 2.09802 A1 1.92947 -0.00067 0.00000 0.00145 0.00144 1.93091 A2 2.12391 0.00013 0.00000 -0.00156 -0.00155 2.12236 A3 2.05212 0.00017 0.00000 -0.00123 -0.00123 2.05088 A4 2.00468 0.00158 0.00000 -0.00267 -0.00268 2.00201 A5 1.85300 -0.00300 0.00000 0.01972 0.01976 1.87276 A6 2.34681 0.00170 0.00000 -0.01430 -0.01432 2.33249 A7 1.80218 -0.00073 0.00000 -0.00360 -0.00363 1.79854 A8 1.98220 0.00046 0.00000 0.00172 0.00174 1.98393 A9 1.95345 -0.00009 0.00000 0.00117 0.00117 1.95463 A10 1.92959 0.00026 0.00000 0.00229 0.00229 1.93189 A11 1.92713 0.00026 0.00000 -0.00092 -0.00090 1.92623 A12 1.86990 -0.00014 0.00000 -0.00069 -0.00069 1.86921 A13 2.00098 0.00032 0.00000 0.00116 0.00116 2.00213 A14 1.88579 -0.00001 0.00000 0.00054 0.00054 1.88633 A15 1.90243 -0.00015 0.00000 -0.00101 -0.00101 1.90142 A16 1.89815 -0.00031 0.00000 0.00022 0.00021 1.89836 A17 1.90845 0.00010 0.00000 -0.00087 -0.00087 1.90758 A18 1.86308 0.00003 0.00000 -0.00010 -0.00010 1.86298 A19 1.99635 0.00000 0.00000 0.00314 0.00313 1.99948 A20 1.90616 -0.00010 0.00000 -0.00040 -0.00039 1.90577 A21 1.90326 0.00010 0.00000 -0.00109 -0.00108 1.90217 A22 1.89994 -0.00008 0.00000 -0.00178 -0.00177 1.89817 A23 1.89333 0.00009 0.00000 -0.00038 -0.00038 1.89295 A24 1.85997 -0.00001 0.00000 0.00033 0.00033 1.86030 A25 1.79726 0.00012 0.00000 -0.00200 -0.00203 1.79523 A26 1.97499 -0.00015 0.00000 0.00114 0.00115 1.97614 A27 1.97306 0.00006 0.00000 0.00165 0.00166 1.97472 A28 1.93291 0.00024 0.00000 -0.00116 -0.00116 1.93175 A29 1.91783 -0.00022 0.00000 0.00159 0.00160 1.91944 A30 1.86811 -0.00004 0.00000 -0.00118 -0.00119 1.86692 A31 2.09926 -0.00041 0.00000 0.00517 0.00511 2.10437 A32 2.15427 0.00009 0.00000 -0.00528 -0.00529 2.14898 A33 2.01409 0.00018 0.00000 -0.00174 -0.00172 2.01236 A34 1.88050 -0.00342 0.00000 0.01193 0.01191 1.89241 A35 2.23498 0.00251 0.00000 -0.01165 -0.01164 2.22334 A36 2.16233 0.00080 0.00000 -0.00177 -0.00188 2.16045 A37 1.94742 -0.00049 0.00000 0.00213 0.00206 1.94948 A38 1.90788 0.00030 0.00000 0.00330 0.00331 1.91120 A39 1.91537 0.00003 0.00000 -0.00441 -0.00440 1.91097 A40 1.92090 0.00020 0.00000 0.00119 0.00118 1.92208 A41 1.92180 0.00007 0.00000 -0.00244 -0.00241 1.91939 A42 1.84783 -0.00007 0.00000 0.00014 0.00014 1.84797 A43 1.94346 0.00009 0.00000 -0.00149 -0.00153 1.94194 A44 1.91225 0.00004 0.00000 0.00258 0.00258 1.91483 A45 1.91896 -0.00010 0.00000 -0.00229 -0.00227 1.91669 A46 1.91170 0.00003 0.00000 0.00048 0.00049 1.91220 A47 1.92034 -0.00009 0.00000 0.00047 0.00047 1.92081 A48 1.85503 0.00003 0.00000 0.00038 0.00037 1.85541 A49 1.94619 0.00045 0.00000 -0.00236 -0.00235 1.94385 A50 1.91979 -0.00008 0.00000 0.00071 0.00071 1.92050 A51 1.91044 -0.00020 0.00000 0.00080 0.00079 1.91122 A52 1.91809 -0.00021 0.00000 -0.00189 -0.00189 1.91620 A53 1.91097 -0.00006 0.00000 0.00281 0.00280 1.91377 A54 1.85617 0.00008 0.00000 0.00009 0.00009 1.85626 A55 1.96741 -0.00020 0.00000 0.00117 0.00114 1.96855 A56 1.90281 0.00022 0.00000 0.00297 0.00298 1.90580 A57 1.91572 -0.00004 0.00000 -0.00360 -0.00360 1.91212 A58 1.91342 0.00003 0.00000 0.00195 0.00192 1.91534 A59 1.91641 0.00002 0.00000 -0.00256 -0.00253 1.91388 A60 1.84396 -0.00002 0.00000 0.00004 0.00004 1.84400 D1 -1.30665 0.00003 0.00000 -0.01072 -0.01075 -1.31740 D2 1.48126 0.00098 0.00000 -0.00824 -0.00816 1.47311 D3 1.21259 -0.00050 0.00000 -0.01311 -0.01315 1.19944 D4 -2.28268 0.00045 0.00000 -0.01063 -0.01056 -2.29324 D5 1.09424 -0.00077 0.00000 -0.00046 -0.00046 1.09378 D6 -3.10152 -0.00049 0.00000 -0.00253 -0.00253 -3.10405 D7 -0.97417 -0.00062 0.00000 -0.00195 -0.00195 -0.97613 D8 -1.45344 -0.00027 0.00000 0.00200 0.00201 -1.45143 D9 0.63398 0.00002 0.00000 -0.00006 -0.00006 0.63392 D10 2.76133 -0.00011 0.00000 0.00051 0.00052 2.76185 D11 1.05341 -0.00003 0.00000 0.00753 0.00753 1.06094 D12 -3.13954 0.00006 0.00000 0.00891 0.00889 -3.13065 D13 -1.01937 0.00014 0.00000 0.01016 0.01015 -1.00921 D14 -1.60332 -0.00004 0.00000 -0.00641 -0.00637 -1.60970 D15 0.48691 0.00005 0.00000 -0.00503 -0.00501 0.48190 D16 2.60709 0.00013 0.00000 -0.00378 -0.00375 2.60334 D17 0.42768 -0.00304 0.00000 -0.04857 -0.04855 0.37912 D18 -2.60481 -0.00192 0.00000 -0.03363 -0.03361 -2.63842 D19 3.11332 -0.00224 0.00000 -0.03900 -0.03903 3.07429 D20 0.08083 -0.00112 0.00000 -0.02407 -0.02408 0.05675 D21 -0.81892 0.00061 0.00000 0.00075 0.00076 -0.81816 D22 1.30058 0.00041 0.00000 0.00220 0.00221 1.30279 D23 -2.96430 0.00036 0.00000 0.00185 0.00185 -2.96245 D24 -2.94495 0.00036 0.00000 -0.00033 -0.00032 -2.94527 D25 -0.82545 0.00016 0.00000 0.00112 0.00112 -0.82433 D26 1.19285 0.00012 0.00000 0.00076 0.00077 1.19362 D27 1.27204 0.00022 0.00000 -0.00035 -0.00034 1.27170 D28 -2.89165 0.00002 0.00000 0.00111 0.00111 -2.89055 D29 -0.87335 -0.00003 0.00000 0.00075 0.00075 -0.87260 D30 0.84810 0.00004 0.00000 -0.00760 -0.00760 0.84050 D31 2.98198 -0.00015 0.00000 -0.00802 -0.00802 2.97396 D32 -1.27501 -0.00015 0.00000 -0.00845 -0.00845 -1.28346 D33 -1.26462 0.00007 0.00000 -0.00924 -0.00924 -1.27386 D34 0.86926 -0.00012 0.00000 -0.00966 -0.00966 0.85960 D35 2.89546 -0.00012 0.00000 -0.01009 -0.01009 2.88537 D36 2.99024 0.00015 0.00000 -0.00877 -0.00877 2.98148 D37 -1.15906 -0.00003 0.00000 -0.00918 -0.00918 -1.16825 D38 0.86713 -0.00004 0.00000 -0.00961 -0.00961 0.85752 D39 -0.90794 -0.00021 0.00000 0.00969 0.00969 -0.89826 D40 -3.02425 -0.00022 0.00000 0.01008 0.01009 -3.01416 D41 1.19870 -0.00018 0.00000 0.01127 0.01126 1.20996 D42 -3.04521 -0.00001 0.00000 0.00936 0.00936 -3.03585 D43 1.12167 -0.00002 0.00000 0.00976 0.00976 1.13144 D44 -0.93857 0.00002 0.00000 0.01094 0.01094 -0.92763 D45 1.22061 -0.00001 0.00000 0.01013 0.01013 1.23073 D46 -0.89569 -0.00002 0.00000 0.01052 0.01053 -0.88517 D47 -2.95594 0.00002 0.00000 0.01171 0.01170 -2.94423 D48 -2.61645 0.00029 0.00000 -0.01176 -0.01165 -2.62810 D49 0.42167 -0.00063 0.00000 -0.02674 -0.02674 0.39493 D50 0.72265 0.00108 0.00000 -0.00001 0.00008 0.72273 D51 -2.52242 0.00017 0.00000 -0.01499 -0.01501 -2.53743 D52 -0.00661 0.00034 0.00000 0.01285 0.01290 0.00629 D53 2.12239 0.00041 0.00000 0.01822 0.01825 2.14064 D54 -2.14872 0.00049 0.00000 0.01795 0.01798 -2.13075 D55 2.95269 -0.00040 0.00000 0.00153 0.00158 2.95427 D56 -1.20149 -0.00033 0.00000 0.00691 0.00692 -1.19457 D57 0.81058 -0.00025 0.00000 0.00664 0.00665 0.81723 D58 2.96069 -0.00097 0.00000 0.00910 0.00918 2.96987 D59 -1.19375 -0.00084 0.00000 0.01428 0.01433 -1.17942 D60 0.82564 -0.00074 0.00000 0.01384 0.01389 0.83953 D61 -0.05564 0.00053 0.00000 0.02564 0.02563 -0.03001 D62 2.07310 0.00065 0.00000 0.03081 0.03078 2.10388 D63 -2.19070 0.00075 0.00000 0.03037 0.03034 -2.16035 D64 -0.67428 -0.00010 0.00000 -0.01339 -0.01339 -0.68768 D65 1.44325 0.00002 0.00000 -0.01203 -0.01204 1.43122 D66 -2.80731 0.00003 0.00000 -0.01139 -0.01140 -2.81871 D67 -2.79550 -0.00028 0.00000 -0.01983 -0.01982 -2.81532 D68 -0.67797 -0.00016 0.00000 -0.01846 -0.01846 -0.69643 D69 1.35466 -0.00016 0.00000 -0.01783 -0.01782 1.33684 D70 1.45707 -0.00035 0.00000 -0.01926 -0.01926 1.43782 D71 -2.70858 -0.00023 0.00000 -0.01790 -0.01790 -2.72648 D72 -0.67595 -0.00023 0.00000 -0.01726 -0.01726 -0.69321 D73 1.07590 0.00014 0.00000 0.00125 0.00123 1.07713 D74 -3.07471 0.00012 0.00000 -0.00226 -0.00226 -3.07697 D75 -1.04128 0.00005 0.00000 -0.00128 -0.00128 -1.04257 D76 -1.04196 0.00001 0.00000 -0.00134 -0.00135 -1.04330 D77 1.09062 -0.00001 0.00000 -0.00484 -0.00484 1.08579 D78 3.12405 -0.00008 0.00000 -0.00386 -0.00386 3.12019 D79 -3.07506 0.00000 0.00000 -0.00234 -0.00236 -3.07742 D80 -0.94248 -0.00001 0.00000 -0.00585 -0.00585 -0.94833 D81 1.09094 -0.00008 0.00000 -0.00487 -0.00487 1.08607 D82 -0.71516 0.00008 0.00000 -0.00220 -0.00218 -0.71735 D83 -2.83817 -0.00010 0.00000 -0.00818 -0.00816 -2.84633 D84 1.42656 -0.00010 0.00000 -0.00789 -0.00787 1.41870 D85 -2.84872 0.00002 0.00000 -0.00020 -0.00020 -2.84892 D86 1.31146 -0.00016 0.00000 -0.00618 -0.00618 1.30528 D87 -0.70700 -0.00016 0.00000 -0.00588 -0.00588 -0.71288 D88 1.40171 0.00008 0.00000 -0.00084 -0.00084 1.40086 D89 -0.72130 -0.00010 0.00000 -0.00682 -0.00682 -0.72812 D90 -2.73975 -0.00010 0.00000 -0.00653 -0.00652 -2.74628 Item Value Threshold Converged? Maximum Force 0.003420 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.127021 0.001800 NO RMS Displacement 0.034415 0.001200 NO Predicted change in Energy=-1.110401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224541 -1.074098 -0.805111 2 6 0 -0.852451 0.308582 -0.892722 3 6 0 -1.974564 1.262782 -0.736538 4 6 0 -2.507382 0.949307 0.700662 5 6 0 -2.701824 -0.555332 1.004602 6 6 0 -1.485299 -1.460408 0.615086 7 6 0 1.086566 -0.870225 -0.901227 8 6 0 0.518995 0.385777 -0.645836 9 6 0 1.270177 1.530998 -0.050124 10 6 0 2.721591 1.146765 0.284026 11 6 0 2.803483 -0.276292 0.856216 12 6 0 2.306524 -1.318869 -0.160319 13 1 0 -1.671561 2.319140 -0.817592 14 1 0 -1.791469 1.370615 1.431797 15 1 0 -2.909812 -0.684187 2.080918 16 1 0 -1.738411 -2.525447 0.736002 17 1 0 1.254630 2.389012 -0.752013 18 1 0 3.345481 1.216092 -0.627645 19 1 0 3.843377 -0.506768 1.150500 20 1 0 2.086771 -2.274478 0.359764 21 1 0 -2.769054 1.094012 -1.486752 22 1 0 -3.463971 1.478363 0.851383 23 1 0 -3.595894 -0.918928 0.464507 24 1 0 -0.631151 -1.253808 1.285269 25 1 0 3.116265 -1.550784 -0.883596 26 1 0 2.196978 -0.338635 1.780081 27 1 0 3.144095 1.869894 1.004850 28 1 0 0.749763 1.878619 0.865815 29 1 0 -1.822341 -1.548608 -1.568765 30 1 0 0.806499 -1.486477 -1.750439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434549 0.000000 3 C 2.455248 1.481225 0.000000 4 C 2.829700 2.384994 1.564514 0.000000 5 C 2.393021 2.786820 2.620308 1.547296 0.000000 6 C 1.494721 2.409006 3.079291 2.618913 1.565509 7 C 2.322072 2.269239 3.734616 4.335114 4.252440 8 C 2.279587 1.395627 2.644844 3.359997 3.739426 9 C 3.685125 2.590333 3.327379 3.895125 4.608906 10 C 4.657296 3.855005 4.807170 5.249261 5.729729 11 C 4.429613 4.094718 5.266436 5.452667 5.514371 12 C 3.597789 3.628241 5.032362 5.390696 5.198421 13 H 3.422579 2.172310 1.101941 2.209103 3.555900 14 H 3.361813 2.722693 2.178722 1.106612 2.172674 15 H 3.364719 3.749781 3.550132 2.176088 1.103774 16 H 2.178419 3.386649 4.071219 3.559001 2.209450 17 H 4.259370 2.964419 3.419990 4.282027 5.235302 18 H 5.114838 4.303078 5.321365 6.007627 6.509384 19 H 5.461691 5.185591 6.367155 6.531053 6.547007 20 H 3.709802 4.108521 5.496228 5.622743 5.128540 21 H 2.747882 2.154794 1.105675 2.207757 2.988595 22 H 3.778106 3.351168 2.187762 1.103485 2.177214 23 H 2.694314 3.297777 2.971714 2.175070 1.106014 24 H 2.180389 2.689551 3.496525 2.952240 2.203254 25 H 4.367606 4.382697 5.818447 6.354978 6.197288 26 H 4.350967 4.106310 5.128320 4.995492 4.964533 27 H 5.570281 4.691573 5.440744 5.734039 6.329020 28 H 3.925354 2.850361 3.220054 3.391149 4.225734 29 H 1.079673 2.201563 2.935930 3.443713 2.895221 30 H 2.277899 2.590373 4.039892 4.787771 4.556930 6 7 8 9 10 6 C 0.000000 7 C 3.043356 0.000000 8 C 3.002586 1.401750 0.000000 9 C 4.121125 2.554204 1.493546 0.000000 10 C 4.960331 2.854186 2.509019 1.538146 0.000000 11 C 4.455775 2.527679 2.813073 2.537474 1.535968 12 C 3.872881 1.496169 2.517301 3.034452 2.539503 13 H 4.046264 4.217382 2.926761 3.140701 4.678442 14 H 2.962338 4.329832 3.259556 3.405216 4.662103 15 H 2.186417 4.989874 4.509626 5.188516 6.188207 16 H 1.101360 3.660707 3.934537 5.111198 5.794915 17 H 4.918761 3.266976 2.136676 1.108637 2.183696 18 H 5.660785 3.087112 2.945977 2.177058 1.106883 19 H 5.439751 3.455675 3.882651 3.495046 2.177924 20 H 3.672544 2.135986 3.247478 3.913627 3.480464 21 H 3.548353 4.366563 3.466987 4.309321 5.769369 22 H 3.550684 5.412476 4.393111 4.819507 6.220373 23 H 2.184144 4.877811 4.457289 5.472261 6.649081 24 H 1.105169 2.806859 2.782129 3.626771 4.243362 25 H 4.840311 2.140829 3.248479 3.687831 2.965784 26 H 4.021785 2.950426 3.037346 2.775633 2.172513 27 H 5.716128 3.921072 3.437808 2.177014 1.104995 28 H 4.025851 3.285120 2.137035 1.109332 2.182246 29 H 2.211466 3.060646 3.174192 4.621030 5.598678 30 H 3.293741 1.085986 2.192747 3.494456 3.839347 11 12 13 14 15 11 C 0.000000 12 C 1.538596 0.000000 13 H 5.437272 5.430680 0.000000 14 H 4.914995 5.153805 2.444142 0.000000 15 H 5.857305 5.712804 4.353688 2.427810 0.000000 16 H 5.069709 4.315173 5.088040 3.958061 2.563439 17 H 3.476951 3.899354 2.927760 3.883926 5.900223 18 H 2.173204 2.779183 5.140381 5.536555 7.076445 19 H 1.105035 2.177079 6.501822 5.946023 6.819290 20 H 2.180112 1.109940 6.050831 5.429245 5.518807 21 H 6.198419 5.774332 1.775726 3.090325 3.988743 22 H 6.508442 6.492046 2.589424 1.773627 2.548622 23 H 6.443481 5.948857 3.978935 3.071417 1.771608 24 H 3.596712 3.274736 4.274393 2.873221 2.479883 25 H 2.179245 1.110223 6.156619 6.162911 6.771480 26 H 1.106915 2.176697 5.364445 4.353222 5.127301 27 H 2.178124 3.496764 5.168526 4.979092 6.658156 28 H 2.976827 3.701404 2.981732 2.652596 4.630004 29 H 5.375646 4.368527 3.942902 4.186429 3.905125 30 H 3.499591 2.192406 4.636131 5.003902 5.397586 16 17 18 19 20 16 H 0.000000 17 H 5.943433 0.000000 18 H 6.457911 2.400597 0.000000 19 H 5.950062 4.325125 2.525460 0.000000 20 H 3.851825 4.865865 3.839715 2.614522 0.000000 21 H 4.370737 4.290327 6.175800 7.296701 6.191557 22 H 4.361350 5.066099 6.973160 7.578097 6.718351 23 H 2.470801 5.995830 7.343964 7.482194 5.843044 24 H 1.773355 4.580046 5.057001 4.538462 3.047200 25 H 5.209698 4.359471 2.788128 2.399210 1.769050 26 H 4.621637 3.839215 3.087618 1.770670 2.403525 27 H 6.574965 2.631754 1.770044 2.481679 4.325493 28 H 5.060006 1.769960 3.067103 3.916831 4.392254 29 H 2.504638 5.063565 5.935964 6.370259 4.418967 30 H 3.706537 4.027044 3.874400 4.312529 2.590945 21 22 23 24 25 21 H 0.000000 22 H 2.469314 0.000000 23 H 2.922842 2.431889 0.000000 24 H 4.215090 3.959531 3.094430 0.000000 25 H 6.480411 7.448852 6.875297 4.339966 0.000000 26 H 6.114421 6.017500 5.968655 3.013419 3.067502 27 H 6.463390 6.621434 7.314161 4.908017 3.907434 28 H 4.304910 4.232726 5.183826 3.448908 4.519024 29 H 2.808279 4.208874 2.770593 3.106663 4.985910 30 H 4.417356 5.813491 4.960763 3.366972 2.467908 26 27 28 29 30 26 H 0.000000 27 H 2.524998 0.000000 28 H 2.801166 2.398382 0.000000 29 H 5.369705 6.555543 4.928365 0.000000 30 H 3.964283 4.931653 4.262848 2.635843 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 -1.216474 -1.038706 -0.867487 2 6 0 -0.833093 0.343451 -0.891806 3 6 0 -1.951086 1.299216 -0.716781 4 6 0 -2.512116 0.931571 0.696650 5 6 0 -2.722674 -0.582646 0.935267 6 6 0 -1.505703 -1.480553 0.530837 7 6 0 1.097380 -0.849123 -0.913902 8 6 0 0.534154 0.399812 -0.617521 9 6 0 1.282470 1.513896 0.037856 10 6 0 2.724825 1.105045 0.381871 11 6 0 2.786254 -0.340753 0.896741 12 6 0 2.300481 -1.337108 -0.170302 13 1 0 -1.639204 2.355604 -0.749133 14 1 0 -1.806638 1.317119 1.457073 15 1 0 -2.951078 -0.753651 2.001525 16 1 0 -1.768489 -2.547629 0.603546 17 1 0 1.285736 2.399909 -0.628513 18 1 0 3.365642 1.206616 -0.514916 19 1 0 3.818979 -0.591143 1.199872 20 1 0 2.064572 -2.311383 0.306249 21 1 0 -2.732995 1.167378 -1.487337 22 1 0 -3.467522 1.461490 0.851783 23 1 0 -3.609336 -0.916932 0.364873 24 1 0 -0.662427 -1.308120 1.224055 25 1 0 3.121564 -1.545651 -0.887887 26 1 0 2.162647 -0.435978 1.806306 27 1 0 3.139270 1.794865 1.139101 28 1 0 0.747978 1.827934 0.957810 29 1 0 -1.803648 -1.477007 -1.660464 30 1 0 0.828432 -1.428034 -1.792476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7133446 0.6683100 0.5895248 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 416.2121981214 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_ts_opt_tsb_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001050 -0.001051 0.003510 Ang= 0.44 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) = 0.880674486035E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-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 -0.000772127 0.000389649 0.000017917 2 6 0.000282691 -0.000335431 -0.000101938 3 6 0.000029460 -0.000083783 -0.000100594 4 6 0.000073501 -0.000038448 -0.000031627 5 6 0.000007604 0.000020734 0.000095813 6 6 0.000111413 -0.000023842 -0.000106472 7 6 0.000321166 0.000877992 0.000088031 8 6 0.000131740 -0.000537539 -0.000413480 9 6 -0.000133872 -0.000063290 0.000366985 10 6 0.000032415 0.000046217 0.000131770 11 6 0.000112371 0.000009468 0.000015485 12 6 0.000250115 0.000008224 -0.000208599 13 1 0.000100911 -0.000021575 0.000053247 14 1 -0.000138408 0.000102029 0.000073053 15 1 0.000134795 0.000043594 0.000028270 16 1 -0.000066168 0.000009450 -0.000077233 17 1 0.000002489 0.000041184 0.000049718 18 1 -0.000115247 -0.000114011 -0.000096094 19 1 -0.000053790 0.000003908 0.000168421 20 1 0.000063872 -0.000017857 -0.000009330 21 1 -0.000042708 0.000123555 0.000010183 22 1 -0.000071598 -0.000088367 -0.000149435 23 1 -0.000068460 -0.000021392 0.000132140 24 1 -0.000033459 -0.000071658 0.000054020 25 1 -0.000033499 0.000051070 -0.000040951 26 1 -0.000153961 0.000032749 -0.000106255 27 1 0.000133878 0.000032352 -0.000115162 28 1 -0.000016062 -0.000055305 0.000011331 29 1 0.000063569 -0.000029517 0.000022900 30 1 -0.000152632 -0.000290159 0.000237887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877992 RMS 0.000187153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001050591 RMS 0.000162002 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 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07903 0.00096 0.00238 0.00484 0.00581 Eigenvalues --- 0.01221 0.01452 0.01680 0.01733 0.02251 Eigenvalues --- 0.02492 0.02729 0.03028 0.03052 0.03061 Eigenvalues --- 0.03080 0.03237 0.03363 0.03427 0.03485 Eigenvalues --- 0.03627 0.03833 0.03909 0.04202 0.04484 Eigenvalues --- 0.04847 0.05269 0.05596 0.05857 0.05946 Eigenvalues --- 0.06106 0.06466 0.06638 0.06837 0.06922 Eigenvalues --- 0.07310 0.07517 0.07598 0.07659 0.07826 Eigenvalues --- 0.09095 0.09298 0.09492 0.09679 0.10044 Eigenvalues --- 0.11362 0.11805 0.14251 0.15188 0.15744 Eigenvalues --- 0.16216 0.18295 0.23402 0.23828 0.24436 Eigenvalues --- 0.24488 0.25209 0.25328 0.25343 0.25355 Eigenvalues --- 0.25408 0.25457 0.25485 0.25607 0.25678 Eigenvalues --- 0.26129 0.26906 0.26916 0.27133 0.27538 Eigenvalues --- 0.27607 0.28420 0.31783 0.32010 0.34042 Eigenvalues --- 0.35395 0.36265 0.36598 0.39266 0.42163 Eigenvalues --- 0.42616 0.44752 0.58279 0.76095 Eigenvectors required to have negative eigenvalues: A5 D50 D2 D51 A6 1 0.30434 -0.27179 -0.25377 -0.24278 -0.24143 A34 A35 D1 D4 D58 1 0.22074 -0.18179 -0.17907 -0.17873 0.17808 RFO step: Lambda0=2.949439547D-05 Lambda=-2.96330482D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00712955 RMS(Int)= 0.00002384 Iteration 2 RMS(Cart)= 0.00003302 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71090 -0.00003 0.00000 0.00154 0.00155 2.71245 R2 2.82461 0.00006 0.00000 -0.00024 -0.00024 2.82438 R3 2.04029 -0.00004 0.00000 -0.00042 -0.00042 2.03987 R4 2.79911 0.00009 0.00000 -0.00027 -0.00027 2.79884 R5 2.63735 0.00040 0.00000 -0.00308 -0.00308 2.63428 R6 2.95650 0.00001 0.00000 -0.00064 -0.00064 2.95586 R7 2.08237 0.00000 0.00000 0.00041 0.00041 2.08278 R8 2.08942 0.00000 0.00000 -0.00007 -0.00007 2.08936 R9 2.92397 -0.00009 0.00000 -0.00033 -0.00033 2.92364 R10 2.09119 0.00000 0.00000 -0.00005 -0.00005 2.09114 R11 2.08529 0.00000 0.00000 0.00027 0.00027 2.08555 R12 2.95838 -0.00005 0.00000 -0.00058 -0.00058 2.95780 R13 2.08583 0.00000 0.00000 0.00007 0.00007 2.08590 R14 2.09006 0.00000 0.00000 0.00007 0.00007 2.09013 R15 2.08127 0.00000 0.00000 0.00021 0.00021 2.08148 R16 2.08847 -0.00001 0.00000 0.00005 0.00005 2.08852 R17 2.64892 -0.00033 0.00000 0.00144 0.00144 2.65036 R18 2.82735 0.00011 0.00000 0.00064 0.00064 2.82799 R19 2.05222 0.00002 0.00000 -0.00004 -0.00004 2.05218 R20 2.82239 0.00012 0.00000 0.00052 0.00052 2.82291 R21 2.90668 -0.00002 0.00000 0.00019 0.00019 2.90687 R22 2.09502 0.00000 0.00000 0.00017 0.00017 2.09519 R23 2.09633 0.00000 0.00000 -0.00049 -0.00049 2.09584 R24 2.90256 -0.00017 0.00000 -0.00024 -0.00024 2.90232 R25 2.09171 0.00001 0.00000 0.00037 0.00037 2.09208 R26 2.08814 0.00000 0.00000 -0.00049 -0.00049 2.08765 R27 2.90753 -0.00005 0.00000 0.00021 0.00021 2.90774 R28 2.08821 -0.00001 0.00000 -0.00045 -0.00045 2.08776 R29 2.09177 -0.00001 0.00000 0.00034 0.00034 2.09211 R30 2.09748 0.00000 0.00000 0.00035 0.00035 2.09783 R31 2.09802 -0.00001 0.00000 -0.00059 -0.00059 2.09743 A1 1.93091 0.00009 0.00000 0.00019 0.00018 1.93109 A2 2.12236 0.00000 0.00000 0.00077 0.00077 2.12313 A3 2.05088 0.00000 0.00000 0.00134 0.00134 2.05222 A4 2.00201 -0.00033 0.00000 0.00126 0.00125 2.00326 A5 1.87276 0.00101 0.00000 -0.00210 -0.00210 1.87066 A6 2.33249 -0.00072 0.00000 0.00157 0.00157 2.33406 A7 1.79854 0.00017 0.00000 0.00273 0.00273 1.80127 A8 1.98393 -0.00014 0.00000 -0.00180 -0.00180 1.98214 A9 1.95463 0.00005 0.00000 0.00042 0.00042 1.95504 A10 1.93189 -0.00003 0.00000 -0.00134 -0.00134 1.93055 A11 1.92623 -0.00008 0.00000 0.00035 0.00035 1.92658 A12 1.86921 0.00002 0.00000 -0.00030 -0.00030 1.86891 A13 2.00213 -0.00005 0.00000 0.00155 0.00154 2.00368 A14 1.88633 0.00000 0.00000 0.00008 0.00008 1.88641 A15 1.90142 0.00003 0.00000 -0.00085 -0.00085 1.90057 A16 1.89836 0.00008 0.00000 0.00012 0.00012 1.89848 A17 1.90758 -0.00005 0.00000 -0.00088 -0.00088 1.90670 A18 1.86298 -0.00001 0.00000 -0.00010 -0.00010 1.86288 A19 1.99948 0.00000 0.00000 0.00082 0.00081 2.00029 A20 1.90577 0.00003 0.00000 -0.00025 -0.00025 1.90552 A21 1.90217 -0.00003 0.00000 -0.00016 -0.00016 1.90201 A22 1.89817 0.00003 0.00000 -0.00013 -0.00013 1.89804 A23 1.89295 -0.00003 0.00000 -0.00029 -0.00029 1.89266 A24 1.86030 0.00000 0.00000 -0.00004 -0.00004 1.86026 A25 1.79523 0.00003 0.00000 0.00241 0.00241 1.79764 A26 1.97614 0.00002 0.00000 -0.00089 -0.00089 1.97525 A27 1.97472 -0.00002 0.00000 -0.00039 -0.00039 1.97433 A28 1.93175 -0.00007 0.00000 -0.00086 -0.00086 1.93089 A29 1.91944 0.00003 0.00000 -0.00025 -0.00025 1.91918 A30 1.86692 0.00001 0.00000 0.00000 0.00000 1.86692 A31 2.10437 0.00018 0.00000 -0.00078 -0.00079 2.10358 A32 2.14898 0.00006 0.00000 0.00137 0.00137 2.15035 A33 2.01236 -0.00023 0.00000 -0.00094 -0.00094 2.01143 A34 1.89241 0.00105 0.00000 -0.00129 -0.00129 1.89112 A35 2.22334 -0.00079 0.00000 0.00165 0.00166 2.22499 A36 2.16045 -0.00026 0.00000 -0.00067 -0.00068 2.15977 A37 1.94948 0.00016 0.00000 -0.00207 -0.00208 1.94740 A38 1.91120 -0.00005 0.00000 -0.00027 -0.00027 1.91093 A39 1.91097 -0.00004 0.00000 0.00132 0.00132 1.91230 A40 1.92208 -0.00012 0.00000 -0.00101 -0.00101 1.92107 A41 1.91939 0.00003 0.00000 0.00204 0.00204 1.92144 A42 1.84797 0.00002 0.00000 0.00013 0.00012 1.84809 A43 1.94194 -0.00001 0.00000 -0.00188 -0.00189 1.94004 A44 1.91483 -0.00004 0.00000 -0.00157 -0.00157 1.91327 A45 1.91669 0.00004 0.00000 0.00226 0.00226 1.91895 A46 1.91220 -0.00001 0.00000 -0.00045 -0.00045 1.91174 A47 1.92081 0.00001 0.00000 0.00162 0.00163 1.92244 A48 1.85541 0.00000 0.00000 0.00010 0.00010 1.85550 A49 1.94385 -0.00009 0.00000 -0.00101 -0.00102 1.94282 A50 1.92050 0.00002 0.00000 0.00141 0.00141 1.92191 A51 1.91122 0.00002 0.00000 -0.00076 -0.00077 1.91046 A52 1.91620 0.00007 0.00000 0.00197 0.00197 1.91817 A53 1.91377 -0.00001 0.00000 -0.00156 -0.00156 1.91221 A54 1.85626 -0.00001 0.00000 -0.00001 -0.00001 1.85625 A55 1.96855 0.00000 0.00000 -0.00087 -0.00088 1.96767 A56 1.90580 -0.00001 0.00000 -0.00111 -0.00111 1.90468 A57 1.91212 0.00000 0.00000 0.00135 0.00135 1.91346 A58 1.91534 -0.00006 0.00000 -0.00140 -0.00140 1.91394 A59 1.91388 0.00007 0.00000 0.00203 0.00203 1.91591 A60 1.84400 0.00000 0.00000 0.00006 0.00006 1.84406 D1 -1.31740 -0.00002 0.00000 0.00414 0.00414 -1.31326 D2 1.47311 -0.00026 0.00000 0.00607 0.00607 1.47918 D3 1.19944 0.00012 0.00000 0.00813 0.00814 1.20757 D4 -2.29324 -0.00013 0.00000 0.01006 0.01006 -2.28318 D5 1.09378 0.00012 0.00000 -0.00198 -0.00198 1.09180 D6 -3.10405 0.00006 0.00000 -0.00196 -0.00197 -3.10602 D7 -0.97613 0.00008 0.00000 -0.00296 -0.00296 -0.97908 D8 -1.45143 -0.00001 0.00000 -0.00558 -0.00559 -1.45701 D9 0.63392 -0.00006 0.00000 -0.00557 -0.00557 0.62835 D10 2.76185 -0.00005 0.00000 -0.00656 -0.00656 2.75529 D11 1.06094 0.00005 0.00000 -0.00464 -0.00464 1.05630 D12 -3.13065 0.00005 0.00000 -0.00545 -0.00545 -3.13610 D13 -1.00921 0.00003 0.00000 -0.00686 -0.00686 -1.01607 D14 -1.60970 -0.00012 0.00000 -0.00623 -0.00623 -1.61593 D15 0.48190 -0.00012 0.00000 -0.00704 -0.00704 0.47486 D16 2.60334 -0.00015 0.00000 -0.00845 -0.00845 2.59489 D17 0.37912 0.00017 0.00000 -0.00155 -0.00155 0.37757 D18 -2.63842 0.00014 0.00000 0.00126 0.00126 -2.63716 D19 3.07429 0.00011 0.00000 0.00053 0.00053 3.07482 D20 0.05675 0.00008 0.00000 0.00334 0.00334 0.06009 D21 -0.81816 -0.00011 0.00000 0.00556 0.00556 -0.81260 D22 1.30279 -0.00004 0.00000 0.00680 0.00680 1.30959 D23 -2.96245 -0.00003 0.00000 0.00627 0.00628 -2.95618 D24 -2.94527 -0.00003 0.00000 0.00676 0.00676 -2.93851 D25 -0.82433 0.00004 0.00000 0.00800 0.00800 -0.81633 D26 1.19362 0.00005 0.00000 0.00748 0.00748 1.20110 D27 1.27170 0.00001 0.00000 0.00774 0.00775 1.27944 D28 -2.89055 0.00008 0.00000 0.00899 0.00899 -2.88156 D29 -0.87260 0.00009 0.00000 0.00846 0.00846 -0.86413 D30 0.84050 -0.00011 0.00000 -0.00606 -0.00606 0.83444 D31 2.97396 -0.00005 0.00000 -0.00585 -0.00585 2.96812 D32 -1.28346 -0.00005 0.00000 -0.00612 -0.00612 -1.28958 D33 -1.27386 -0.00014 0.00000 -0.00729 -0.00729 -1.28115 D34 0.85960 -0.00007 0.00000 -0.00708 -0.00708 0.85252 D35 2.88537 -0.00008 0.00000 -0.00735 -0.00735 2.87801 D36 2.98148 -0.00015 0.00000 -0.00676 -0.00676 2.97472 D37 -1.16825 -0.00008 0.00000 -0.00654 -0.00654 -1.17479 D38 0.85752 -0.00008 0.00000 -0.00682 -0.00682 0.85070 D39 -0.89826 0.00011 0.00000 0.00293 0.00293 -0.89532 D40 -3.01416 0.00010 0.00000 0.00302 0.00302 -3.01114 D41 1.20996 0.00012 0.00000 0.00370 0.00370 1.21366 D42 -3.03585 0.00005 0.00000 0.00279 0.00279 -3.03305 D43 1.13144 0.00004 0.00000 0.00287 0.00288 1.13431 D44 -0.92763 0.00005 0.00000 0.00356 0.00356 -0.92407 D45 1.23073 0.00005 0.00000 0.00306 0.00306 1.23379 D46 -0.88517 0.00004 0.00000 0.00314 0.00314 -0.88203 D47 -2.94423 0.00006 0.00000 0.00383 0.00383 -2.94041 D48 -2.62810 -0.00010 0.00000 0.01016 0.01016 -2.61794 D49 0.39493 -0.00012 0.00000 0.00769 0.00768 0.40261 D50 0.72273 -0.00017 0.00000 0.01242 0.01242 0.73515 D51 -2.53743 -0.00020 0.00000 0.00994 0.00994 -2.52748 D52 0.00629 0.00007 0.00000 -0.00860 -0.00859 -0.00231 D53 2.14064 -0.00002 0.00000 -0.01178 -0.01177 2.12887 D54 -2.13075 -0.00002 0.00000 -0.01158 -0.01158 -2.14232 D55 2.95427 0.00017 0.00000 -0.01041 -0.01041 2.94385 D56 -1.19457 0.00008 0.00000 -0.01359 -0.01359 -1.20816 D57 0.81723 0.00008 0.00000 -0.01340 -0.01340 0.80384 D58 2.96987 0.00019 0.00000 -0.00224 -0.00224 2.96762 D59 -1.17942 0.00011 0.00000 -0.00510 -0.00510 -1.18452 D60 0.83953 0.00008 0.00000 -0.00436 -0.00436 0.83517 D61 -0.03001 0.00008 0.00000 0.00097 0.00097 -0.02904 D62 2.10388 0.00000 0.00000 -0.00189 -0.00189 2.10200 D63 -2.16035 -0.00003 0.00000 -0.00115 -0.00114 -2.16150 D64 -0.68768 -0.00006 0.00000 -0.00746 -0.00746 -0.69513 D65 1.43122 -0.00010 0.00000 -0.01032 -0.01032 1.42090 D66 -2.81871 -0.00010 0.00000 -0.00980 -0.00980 -2.82851 D67 -2.81532 -0.00002 0.00000 -0.00500 -0.00500 -2.82032 D68 -0.69643 -0.00006 0.00000 -0.00786 -0.00786 -0.70429 D69 1.33684 -0.00006 0.00000 -0.00735 -0.00735 1.32949 D70 1.43782 0.00001 0.00000 -0.00576 -0.00576 1.43205 D71 -2.72648 -0.00003 0.00000 -0.00862 -0.00862 -2.73510 D72 -0.69321 -0.00003 0.00000 -0.00811 -0.00811 -0.70132 D73 1.07713 -0.00002 0.00000 0.00687 0.00687 1.08400 D74 -3.07697 0.00002 0.00000 0.00965 0.00965 -3.06731 D75 -1.04257 0.00004 0.00000 0.01001 0.01001 -1.03255 D76 -1.04330 0.00004 0.00000 0.01037 0.01037 -1.03293 D77 1.08579 0.00008 0.00000 0.01316 0.01316 1.09895 D78 3.12019 0.00010 0.00000 0.01352 0.01352 3.13371 D79 -3.07742 0.00003 0.00000 0.00957 0.00957 -3.06784 D80 -0.94833 0.00008 0.00000 0.01236 0.01236 -0.93597 D81 1.08607 0.00009 0.00000 0.01272 0.01272 1.09879 D82 -0.71735 -0.00007 0.00000 0.00184 0.00184 -0.71551 D83 -2.84633 -0.00001 0.00000 0.00487 0.00487 -2.84146 D84 1.41870 -0.00002 0.00000 0.00444 0.00444 1.42314 D85 -2.84892 -0.00009 0.00000 -0.00062 -0.00062 -2.84954 D86 1.30528 -0.00003 0.00000 0.00241 0.00241 1.30769 D87 -0.71288 -0.00004 0.00000 0.00198 0.00198 -0.71090 D88 1.40086 -0.00011 0.00000 -0.00085 -0.00084 1.40002 D89 -0.72812 -0.00005 0.00000 0.00219 0.00219 -0.72593 D90 -2.74628 -0.00006 0.00000 0.00176 0.00176 -2.74452 Item Value Threshold Converged? Maximum Force 0.001051 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.028565 0.001800 NO RMS Displacement 0.007135 0.001200 NO Predicted change in Energy=-1.294393D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218264 -1.072415 -0.803813 2 6 0 -0.850766 0.312391 -0.890619 3 6 0 -1.974659 1.263957 -0.732540 4 6 0 -2.512534 0.946595 0.701549 5 6 0 -2.700581 -0.558618 1.005788 6 6 0 -1.481732 -1.459687 0.615490 7 6 0 1.086430 -0.865970 -0.905460 8 6 0 0.519656 0.390745 -0.647641 9 6 0 1.273101 1.534186 -0.050678 10 6 0 2.724282 1.144882 0.279060 11 6 0 2.799354 -0.276190 0.856748 12 6 0 2.301173 -1.319686 -0.158416 13 1 0 -1.671204 2.320827 -0.808041 14 1 0 -1.803342 1.372611 1.436457 15 1 0 -2.907063 -0.687929 2.082376 16 1 0 -1.733144 -2.525462 0.734447 17 1 0 1.259510 2.392627 -0.752227 18 1 0 3.342723 1.205163 -0.637192 19 1 0 3.836353 -0.509661 1.157912 20 1 0 2.071655 -2.270908 0.365866 21 1 0 -2.766631 1.098854 -1.486173 22 1 0 -3.473286 1.469897 0.846819 23 1 0 -3.593874 -0.925679 0.466680 24 1 0 -0.628965 -1.252549 1.287307 25 1 0 3.111971 -1.561656 -0.876719 26 1 0 2.187077 -0.332922 1.777378 27 1 0 3.155874 1.869137 0.992940 28 1 0 0.754564 1.882708 0.865667 29 1 0 -1.808908 -1.550758 -1.570325 30 1 0 0.812699 -1.477872 -1.759841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435367 0.000000 3 C 2.456797 1.481082 0.000000 4 C 2.831546 2.387192 1.564174 0.000000 5 C 2.394975 2.788697 2.621170 1.547123 0.000000 6 C 1.494595 2.409718 3.078701 2.619189 1.565200 7 C 2.316154 2.267484 3.733197 4.338250 4.253091 8 C 2.277190 1.393999 2.644109 3.365035 3.742331 9 C 3.683542 2.590193 3.329551 3.904119 4.613686 10 C 4.651096 3.852552 4.808072 5.257571 5.732293 11 C 4.419580 4.089388 5.262042 5.453022 5.509197 12 C 3.586658 3.624157 5.028675 5.389559 5.191545 13 H 3.423341 2.171118 1.102160 2.207988 3.555389 14 H 3.367385 2.728874 2.178464 1.106586 2.172593 15 H 3.366000 3.750692 3.550068 2.175776 1.103810 16 H 2.177772 3.387158 4.070637 3.558611 2.208628 17 H 4.260111 2.966446 3.425512 4.293343 5.242403 18 H 5.100758 4.294953 5.318562 6.011915 6.506292 19 H 5.451075 5.180863 6.362971 6.529726 6.538887 20 H 3.691625 4.097893 5.484015 5.610686 5.110349 21 H 2.752719 2.154935 1.105641 2.207686 2.993568 22 H 3.777970 3.352032 2.186931 1.103627 2.176515 23 H 2.698001 3.301472 2.975650 2.174826 1.106049 24 H 2.180024 2.691021 3.496209 2.954180 2.202813 25 H 4.358395 4.383552 5.820540 6.357461 6.191581 26 H 4.336559 4.094280 5.115639 4.988078 4.953331 27 H 5.569034 4.693018 5.446641 5.750378 6.339734 28 H 3.925808 2.850881 3.222698 3.402525 4.232934 29 H 1.079451 2.202581 2.941425 3.448663 2.900997 30 H 2.281052 2.593782 4.042566 4.795170 4.564742 6 7 8 9 10 6 C 0.000000 7 C 3.043229 0.000000 8 C 3.004189 1.402510 0.000000 9 C 4.122640 2.554651 1.493821 0.000000 10 C 4.958580 2.851170 2.507564 1.538249 0.000000 11 C 4.448209 2.527315 2.811586 2.535809 1.535840 12 C 3.863793 1.496506 2.517681 3.035313 2.538603 13 H 4.044085 4.215413 2.924177 3.140277 4.678133 14 H 2.966367 4.341268 3.271674 3.420846 4.678762 15 H 2.186077 4.990675 4.512087 5.192444 6.190572 16 H 1.101470 3.659673 3.935675 5.112208 5.792016 17 H 4.921928 3.266785 2.136786 1.108728 2.183112 18 H 5.652080 3.074478 2.938213 2.176141 1.107079 19 H 5.429438 3.456376 3.882169 3.494032 2.178668 20 H 3.653347 2.135600 3.243500 3.910234 3.478660 21 H 3.551631 4.363925 3.464712 4.309246 5.767867 22 H 3.549966 5.414588 4.397904 4.830924 6.232000 23 H 2.183679 4.877661 4.460472 5.477777 6.651430 24 H 1.105195 2.810738 2.786354 3.629593 4.243642 25 H 4.831065 2.141873 3.253374 3.694323 2.968413 26 H 4.009955 2.948420 3.030628 2.768254 2.171969 27 H 5.721095 3.920118 3.439011 2.178569 1.104736 28 H 4.029294 3.286678 2.138046 1.109071 2.183640 29 H 2.212041 3.048601 3.169068 4.617899 5.588964 30 H 3.302566 1.085966 2.194218 3.493666 3.832768 11 12 13 14 15 11 C 0.000000 12 C 1.538710 0.000000 13 H 5.431566 5.427258 0.000000 14 H 4.923355 5.161311 2.440152 0.000000 15 H 5.851058 5.704908 4.351374 2.425125 0.000000 16 H 5.061394 4.304278 5.086219 3.961404 2.563499 17 H 3.475990 3.901146 2.932125 3.900236 5.906363 18 H 2.172906 2.772890 5.139393 5.550681 7.073872 19 H 1.104797 2.178450 6.496909 5.952034 6.808823 20 H 2.179314 1.110123 6.039129 5.425587 5.499077 21 H 6.193562 5.770174 1.775680 3.089439 3.993351 22 H 6.511139 6.491274 2.590394 1.773654 2.550180 23 H 6.437961 5.941175 3.982633 3.070603 1.771639 24 H 3.590546 3.268077 4.271505 2.879735 2.478035 25 H 2.180610 1.109911 6.160938 6.174222 6.763757 26 H 1.107095 2.175781 5.349122 4.352990 5.115595 27 H 2.179010 3.496388 5.171870 5.003706 6.669682 28 H 2.973565 3.700821 2.979530 2.669997 4.636384 29 H 5.362023 4.351970 3.948317 4.193669 3.910581 30 H 3.498196 2.192062 4.637436 5.018491 5.405855 16 17 18 19 20 16 H 0.000000 17 H 5.945904 0.000000 18 H 6.446967 2.400641 0.000000 19 H 5.938188 4.325740 2.531145 0.000000 20 H 3.831076 4.863976 3.834686 2.616006 0.000000 21 H 4.374347 4.292125 6.168977 7.292318 6.180158 22 H 4.359313 5.080132 6.980713 7.579331 6.706064 23 H 2.468466 6.004350 7.339987 7.473898 5.823918 24 H 1.773464 4.584031 5.051570 4.528542 3.029761 25 H 5.196144 4.368462 2.786738 2.402321 1.768987 26 H 4.611189 3.832480 3.087293 1.770618 2.400307 27 H 6.578892 2.629800 1.770058 2.479707 4.325358 28 H 5.063386 1.769907 3.068586 3.912322 4.386006 29 H 2.503550 5.063078 5.916515 6.355796 4.396160 30 H 3.714867 4.024386 3.854873 4.311984 2.594707 21 22 23 24 25 21 H 0.000000 22 H 2.465742 0.000000 23 H 2.932013 2.428544 0.000000 24 H 4.217926 3.961805 3.093697 0.000000 25 H 6.481335 7.451610 6.868591 4.332800 0.000000 26 H 6.102456 6.012970 5.957238 3.002661 3.067482 27 H 6.466483 6.642779 7.324414 4.914934 3.907415 28 H 4.306321 4.247998 5.191834 3.452791 4.522933 29 H 2.818644 4.211543 2.779608 3.106004 4.969533 30 H 4.418825 5.818392 4.967917 3.378503 2.464462 26 27 28 29 30 26 H 0.000000 27 H 2.530410 0.000000 28 H 2.791474 2.404719 0.000000 29 H 5.353330 6.550960 4.928909 0.000000 30 H 3.963804 4.926535 4.264994 2.629459 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 -1.209887 -1.035169 -0.869937 2 6 0 -0.830585 0.349035 -0.889615 3 6 0 -1.950264 1.302061 -0.711670 4 6 0 -2.517955 0.927407 0.696877 5 6 0 -2.722914 -0.587960 0.931913 6 6 0 -1.503459 -1.481275 0.525993 7 6 0 1.097796 -0.843428 -0.918952 8 6 0 0.535449 0.405569 -0.617608 9 6 0 1.285682 1.515911 0.042539 10 6 0 2.727340 1.100826 0.382445 11 6 0 2.780803 -0.344464 0.899246 12 6 0 2.294563 -1.338968 -0.169472 13 1 0 -1.637628 2.358682 -0.735495 14 1 0 -1.819910 1.315418 1.462850 15 1 0 -2.951017 -0.762003 1.997780 16 1 0 -1.764966 -2.549099 0.593823 17 1 0 1.291921 2.403966 -0.621236 18 1 0 3.363722 1.195596 -0.518477 19 1 0 3.810067 -0.599234 1.209543 20 1 0 2.047993 -2.310055 0.308614 21 1 0 -2.728787 1.176198 -1.486590 22 1 0 -3.477438 1.451799 0.846529 23 1 0 -3.608353 -0.924029 0.360599 24 1 0 -0.662270 -1.310379 1.222163 25 1 0 3.117224 -1.556293 -0.882143 26 1 0 2.150527 -0.435927 1.804811 27 1 0 3.150447 1.789972 1.135106 28 1 0 0.752196 1.828726 0.963178 29 1 0 -1.789187 -1.475061 -1.667508 30 1 0 0.836048 -1.415550 -1.804099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7131123 0.6687715 0.5898262 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 416.2448391151 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_ts_opt_tsb_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001449 0.000412 0.000108 Ang= -0.17 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) = 0.880626367052E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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 0.000637335 -0.000414846 -0.000093577 2 6 0.000181421 0.000461750 -0.000015458 3 6 0.000039391 0.000032597 0.000005046 4 6 0.000050435 0.000029991 -0.000000623 5 6 0.000013143 -0.000031464 -0.000067017 6 6 -0.000033961 0.000020197 -0.000013726 7 6 -0.000441074 -0.000660169 0.000168674 8 6 -0.000223466 0.000642629 -0.000134531 9 6 0.000030781 0.000022102 -0.000100692 10 6 0.000027374 0.000015639 -0.000047336 11 6 -0.000037013 0.000009035 0.000096441 12 6 -0.000016853 -0.000111046 0.000027966 13 1 0.000049717 -0.000012611 -0.000006620 14 1 -0.000098812 0.000070381 0.000052039 15 1 0.000114968 0.000040423 0.000031424 16 1 -0.000021763 -0.000004047 -0.000052762 17 1 -0.000063865 0.000079950 0.000095856 18 1 -0.000018766 -0.000058317 -0.000012426 19 1 -0.000020670 -0.000032266 0.000043713 20 1 0.000107828 -0.000069241 -0.000085472 21 1 -0.000016847 0.000037891 0.000018200 22 1 -0.000050108 -0.000061429 -0.000092323 23 1 -0.000063778 -0.000019358 0.000117714 24 1 -0.000009295 -0.000052036 0.000032753 25 1 0.000010248 0.000155982 -0.000037698 26 1 -0.000044446 0.000041717 -0.000029168 27 1 0.000013248 0.000033658 -0.000043972 28 1 0.000020184 -0.000135824 0.000056351 29 1 -0.000026689 -0.000012768 0.000014619 30 1 -0.000108667 -0.000018520 0.000072605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660169 RMS 0.000157368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000916405 RMS 0.000144323 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 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07912 0.00144 0.00237 0.00468 0.00487 Eigenvalues --- 0.01184 0.01428 0.01661 0.01703 0.02217 Eigenvalues --- 0.02487 0.02708 0.03028 0.03051 0.03060 Eigenvalues --- 0.03080 0.03235 0.03362 0.03427 0.03480 Eigenvalues --- 0.03627 0.03781 0.03908 0.04186 0.04483 Eigenvalues --- 0.04824 0.05264 0.05598 0.05847 0.05941 Eigenvalues --- 0.06106 0.06448 0.06638 0.06837 0.06922 Eigenvalues --- 0.07310 0.07517 0.07588 0.07659 0.07826 Eigenvalues --- 0.09086 0.09287 0.09492 0.09676 0.10000 Eigenvalues --- 0.11353 0.11782 0.14244 0.15183 0.15744 Eigenvalues --- 0.16217 0.18285 0.23300 0.23828 0.24405 Eigenvalues --- 0.24450 0.25161 0.25326 0.25337 0.25354 Eigenvalues --- 0.25408 0.25456 0.25485 0.25607 0.25678 Eigenvalues --- 0.26124 0.26897 0.26915 0.27076 0.27521 Eigenvalues --- 0.27596 0.28421 0.31774 0.32010 0.34042 Eigenvalues --- 0.35375 0.36255 0.36589 0.39259 0.42152 Eigenvalues --- 0.42613 0.44745 0.58274 0.76034 Eigenvectors required to have negative eigenvalues: A5 D50 D2 D51 A6 1 0.30443 -0.28680 -0.26283 -0.25016 -0.24287 A34 D4 D55 D48 D1 1 0.22026 -0.19398 0.19250 -0.18477 -0.18302 RFO step: Lambda0=1.006688821D-05 Lambda=-2.51091823D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00565686 RMS(Int)= 0.00001897 Iteration 2 RMS(Cart)= 0.00002500 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 2.71245 0.00020 0.00000 0.00009 0.00009 2.71254 R2 2.82438 -0.00001 0.00000 -0.00026 -0.00026 2.82412 R3 2.03987 0.00001 0.00000 -0.00001 -0.00001 2.03986 R4 2.79884 -0.00006 0.00000 -0.00043 -0.00043 2.79841 R5 2.63428 -0.00074 0.00000 0.00008 0.00008 2.63436 R6 2.95586 0.00003 0.00000 0.00004 0.00004 2.95590 R7 2.08278 0.00000 0.00000 0.00015 0.00015 2.08293 R8 2.08936 -0.00001 0.00000 -0.00002 -0.00002 2.08934 R9 2.92364 0.00012 0.00000 0.00025 0.00025 2.92389 R10 2.09114 0.00000 0.00000 -0.00014 -0.00014 2.09100 R11 2.08555 0.00000 0.00000 0.00022 0.00022 2.08577 R12 2.95780 0.00009 0.00000 0.00004 0.00004 2.95784 R13 2.08590 0.00000 0.00000 0.00021 0.00021 2.08611 R14 2.09013 0.00000 0.00000 -0.00008 -0.00008 2.09005 R15 2.08148 0.00000 0.00000 0.00013 0.00013 2.08161 R16 2.08852 0.00000 0.00000 0.00001 0.00001 2.08852 R17 2.65036 0.00029 0.00000 -0.00001 -0.00001 2.65035 R18 2.82799 -0.00001 0.00000 0.00024 0.00024 2.82823 R19 2.05218 -0.00002 0.00000 0.00002 0.00002 2.05220 R20 2.82291 -0.00012 0.00000 0.00005 0.00005 2.82296 R21 2.90687 -0.00001 0.00000 -0.00024 -0.00024 2.90663 R22 2.09519 0.00000 0.00000 -0.00028 -0.00028 2.09492 R23 2.09584 -0.00001 0.00000 0.00018 0.00018 2.09602 R24 2.90232 0.00011 0.00000 0.00011 0.00011 2.90243 R25 2.09208 0.00000 0.00000 0.00007 0.00007 2.09215 R26 2.08765 0.00000 0.00000 -0.00021 -0.00021 2.08743 R27 2.90774 0.00010 0.00000 0.00022 0.00022 2.90796 R28 2.08776 0.00000 0.00000 -0.00014 -0.00014 2.08762 R29 2.09211 0.00000 0.00000 -0.00003 -0.00003 2.09208 R30 2.09783 0.00000 0.00000 -0.00010 -0.00010 2.09773 R31 2.09743 0.00000 0.00000 -0.00001 -0.00001 2.09742 A1 1.93109 -0.00011 0.00000 -0.00017 -0.00017 1.93092 A2 2.12313 0.00003 0.00000 0.00017 0.00017 2.12330 A3 2.05222 0.00000 0.00000 0.00008 0.00008 2.05230 A4 2.00326 0.00028 0.00000 0.00040 0.00040 2.00366 A5 1.87066 -0.00083 0.00000 -0.00005 -0.00005 1.87060 A6 2.33406 0.00058 0.00000 0.00024 0.00024 2.33429 A7 1.80127 -0.00015 0.00000 0.00082 0.00082 1.80209 A8 1.98214 0.00010 0.00000 -0.00061 -0.00061 1.98153 A9 1.95504 -0.00001 0.00000 0.00027 0.00027 1.95531 A10 1.93055 0.00003 0.00000 -0.00035 -0.00035 1.93019 A11 1.92658 0.00006 0.00000 -0.00005 -0.00005 1.92653 A12 1.86891 -0.00002 0.00000 -0.00007 -0.00007 1.86884 A13 2.00368 0.00009 0.00000 0.00171 0.00170 2.00538 A14 1.88641 0.00000 0.00000 0.00015 0.00015 1.88656 A15 1.90057 -0.00004 0.00000 -0.00094 -0.00094 1.89964 A16 1.89848 -0.00007 0.00000 0.00013 0.00013 1.89861 A17 1.90670 0.00001 0.00000 -0.00109 -0.00108 1.90562 A18 1.86288 0.00001 0.00000 -0.00006 -0.00006 1.86282 A19 2.00029 0.00002 0.00000 0.00191 0.00191 2.00219 A20 1.90552 -0.00004 0.00000 -0.00097 -0.00096 1.90456 A21 1.90201 0.00003 0.00000 -0.00005 -0.00005 1.90196 A22 1.89804 -0.00002 0.00000 -0.00099 -0.00099 1.89706 A23 1.89266 0.00002 0.00000 -0.00001 0.00000 1.89265 A24 1.86026 0.00000 0.00000 -0.00001 -0.00002 1.86024 A25 1.79764 0.00001 0.00000 0.00071 0.00070 1.79834 A26 1.97525 -0.00003 0.00000 -0.00033 -0.00033 1.97492 A27 1.97433 0.00003 0.00000 0.00025 0.00025 1.97458 A28 1.93089 0.00005 0.00000 -0.00048 -0.00047 1.93041 A29 1.91918 -0.00005 0.00000 0.00001 0.00001 1.91919 A30 1.86692 0.00000 0.00000 -0.00016 -0.00016 1.86676 A31 2.10358 -0.00015 0.00000 0.00047 0.00047 2.10404 A32 2.15035 0.00001 0.00000 0.00001 0.00001 2.15037 A33 2.01143 0.00012 0.00000 -0.00058 -0.00057 2.01085 A34 1.89112 -0.00092 0.00000 0.00029 0.00030 1.89142 A35 2.22499 0.00064 0.00000 -0.00022 -0.00022 2.22478 A36 2.15977 0.00027 0.00000 -0.00022 -0.00023 2.15955 A37 1.94740 -0.00015 0.00000 -0.00119 -0.00121 1.94619 A38 1.91093 0.00007 0.00000 0.00117 0.00118 1.91211 A39 1.91230 0.00002 0.00000 -0.00072 -0.00072 1.91158 A40 1.92107 0.00008 0.00000 0.00099 0.00100 1.92207 A41 1.92144 0.00001 0.00000 -0.00035 -0.00034 1.92109 A42 1.84809 -0.00002 0.00000 0.00017 0.00017 1.84826 A43 1.94004 0.00001 0.00000 -0.00186 -0.00187 1.93817 A44 1.91327 0.00002 0.00000 -0.00002 -0.00002 1.91325 A45 1.91895 -0.00003 0.00000 0.00083 0.00084 1.91979 A46 1.91174 -0.00001 0.00000 -0.00005 -0.00005 1.91170 A47 1.92244 0.00000 0.00000 0.00104 0.00104 1.92349 A48 1.85550 0.00000 0.00000 0.00015 0.00015 1.85565 A49 1.94282 0.00011 0.00000 -0.00107 -0.00108 1.94174 A50 1.92191 -0.00002 0.00000 0.00053 0.00053 1.92244 A51 1.91046 -0.00004 0.00000 0.00011 0.00011 1.91057 A52 1.91817 -0.00006 0.00000 0.00044 0.00045 1.91862 A53 1.91221 -0.00001 0.00000 -0.00003 -0.00003 1.91218 A54 1.85625 0.00002 0.00000 0.00008 0.00008 1.85633 A55 1.96767 -0.00006 0.00000 -0.00008 -0.00008 1.96759 A56 1.90468 0.00005 0.00000 0.00017 0.00017 1.90486 A57 1.91346 0.00000 0.00000 -0.00014 -0.00014 1.91332 A58 1.91394 0.00003 0.00000 0.00026 0.00026 1.91420 A59 1.91591 0.00000 0.00000 -0.00027 -0.00027 1.91564 A60 1.84406 0.00000 0.00000 0.00008 0.00008 1.84413 D1 -1.31326 -0.00001 0.00000 -0.00133 -0.00133 -1.31458 D2 1.47918 0.00019 0.00000 -0.00001 0.00000 1.47917 D3 1.20757 -0.00013 0.00000 -0.00117 -0.00117 1.20640 D4 -2.28318 0.00007 0.00000 0.00015 0.00015 -2.28303 D5 1.09180 -0.00013 0.00000 -0.00080 -0.00080 1.09100 D6 -3.10602 -0.00009 0.00000 -0.00110 -0.00110 -3.10711 D7 -0.97908 -0.00009 0.00000 -0.00137 -0.00137 -0.98045 D8 -1.45701 -0.00003 0.00000 -0.00099 -0.00099 -1.45800 D9 0.62835 0.00002 0.00000 -0.00129 -0.00129 0.62706 D10 2.75529 0.00001 0.00000 -0.00156 -0.00156 2.75373 D11 1.05630 -0.00004 0.00000 -0.00133 -0.00133 1.05497 D12 -3.13610 -0.00005 0.00000 -0.00155 -0.00155 -3.13766 D13 -1.01607 -0.00001 0.00000 -0.00189 -0.00189 -1.01796 D14 -1.61593 0.00010 0.00000 -0.00305 -0.00305 -1.61898 D15 0.47486 0.00009 0.00000 -0.00327 -0.00327 0.47159 D16 2.59489 0.00012 0.00000 -0.00361 -0.00361 2.59129 D17 0.37757 -0.00016 0.00000 0.00012 0.00012 0.37769 D18 -2.63716 -0.00009 0.00000 0.00143 0.00143 -2.63574 D19 3.07482 -0.00011 0.00000 0.00183 0.00183 3.07665 D20 0.06009 -0.00003 0.00000 0.00313 0.00313 0.06323 D21 -0.81260 0.00014 0.00000 0.00574 0.00574 -0.80686 D22 1.30959 0.00011 0.00000 0.00716 0.00716 1.31674 D23 -2.95618 0.00009 0.00000 0.00667 0.00667 -2.94950 D24 -2.93851 0.00010 0.00000 0.00615 0.00615 -2.93236 D25 -0.81633 0.00006 0.00000 0.00758 0.00758 -0.80875 D26 1.20110 0.00005 0.00000 0.00709 0.00709 1.20818 D27 1.27944 0.00007 0.00000 0.00649 0.00649 1.28593 D28 -2.88156 0.00003 0.00000 0.00791 0.00791 -2.87365 D29 -0.86413 0.00002 0.00000 0.00742 0.00742 -0.85671 D30 0.83444 -0.00001 0.00000 -0.00775 -0.00776 0.82669 D31 2.96812 -0.00006 0.00000 -0.00844 -0.00845 2.95967 D32 -1.28958 -0.00006 0.00000 -0.00902 -0.00902 -1.29860 D33 -1.28115 -0.00001 0.00000 -0.00921 -0.00921 -1.29036 D34 0.85252 -0.00006 0.00000 -0.00990 -0.00990 0.84263 D35 2.87801 -0.00006 0.00000 -0.01048 -0.01047 2.86754 D36 2.97472 0.00001 0.00000 -0.00861 -0.00861 2.96611 D37 -1.17479 -0.00004 0.00000 -0.00930 -0.00930 -1.18409 D38 0.85070 -0.00005 0.00000 -0.00988 -0.00988 0.84082 D39 -0.89532 -0.00003 0.00000 0.00478 0.00478 -0.89055 D40 -3.01114 -0.00002 0.00000 0.00499 0.00499 -3.00615 D41 1.21366 -0.00002 0.00000 0.00547 0.00547 1.21913 D42 -3.03305 0.00002 0.00000 0.00546 0.00546 -3.02759 D43 1.13431 0.00004 0.00000 0.00567 0.00567 1.13999 D44 -0.92407 0.00004 0.00000 0.00616 0.00616 -0.91791 D45 1.23379 0.00003 0.00000 0.00601 0.00601 1.23980 D46 -0.88203 0.00004 0.00000 0.00622 0.00622 -0.87580 D47 -2.94041 0.00004 0.00000 0.00670 0.00670 -2.93370 D48 -2.61794 -0.00008 0.00000 -0.00216 -0.00217 -2.62011 D49 0.40261 -0.00011 0.00000 -0.00341 -0.00341 0.39920 D50 0.73515 -0.00001 0.00000 -0.00154 -0.00154 0.73360 D51 -2.52748 -0.00005 0.00000 -0.00279 -0.00279 -2.53027 D52 -0.00231 0.00009 0.00000 -0.00270 -0.00270 -0.00501 D53 2.12887 0.00012 0.00000 -0.00230 -0.00230 2.12656 D54 -2.14232 0.00014 0.00000 -0.00219 -0.00219 -2.14452 D55 2.94385 0.00002 0.00000 -0.00322 -0.00322 2.94063 D56 -1.20816 0.00005 0.00000 -0.00282 -0.00282 -1.21098 D57 0.80384 0.00007 0.00000 -0.00271 -0.00271 0.80113 D58 2.96762 -0.00008 0.00000 0.00847 0.00846 2.97609 D59 -1.18452 -0.00003 0.00000 0.00974 0.00973 -1.17479 D60 0.83517 0.00000 0.00000 0.01020 0.01020 0.84537 D61 -0.02904 0.00008 0.00000 0.00993 0.00992 -0.01912 D62 2.10200 0.00013 0.00000 0.01120 0.01119 2.11319 D63 -2.16150 0.00016 0.00000 0.01166 0.01166 -2.14984 D64 -0.69513 0.00000 0.00000 -0.01016 -0.01016 -0.70529 D65 1.42090 0.00001 0.00000 -0.01145 -0.01145 1.40945 D66 -2.82851 0.00001 0.00000 -0.01079 -0.01079 -2.83930 D67 -2.82032 -0.00005 0.00000 -0.01153 -0.01153 -2.83185 D68 -0.70429 -0.00004 0.00000 -0.01282 -0.01282 -0.71711 D69 1.32949 -0.00004 0.00000 -0.01217 -0.01216 1.31733 D70 1.43205 -0.00007 0.00000 -0.01212 -0.01212 1.41993 D71 -2.73510 -0.00006 0.00000 -0.01341 -0.01341 -2.74851 D72 -0.70132 -0.00006 0.00000 -0.01276 -0.01276 -0.71408 D73 1.08400 0.00005 0.00000 0.00486 0.00485 1.08885 D74 -3.06731 0.00004 0.00000 0.00506 0.00505 -3.06226 D75 -1.03255 0.00002 0.00000 0.00552 0.00552 -1.02703 D76 -1.03293 0.00002 0.00000 0.00613 0.00613 -1.02680 D77 1.09895 0.00001 0.00000 0.00632 0.00633 1.10527 D78 3.13371 0.00000 0.00000 0.00679 0.00679 3.14050 D79 -3.06784 0.00002 0.00000 0.00537 0.00537 -3.06247 D80 -0.93597 0.00001 0.00000 0.00557 0.00557 -0.93040 D81 1.09879 0.00000 0.00000 0.00603 0.00603 1.10483 D82 -0.71551 0.00000 0.00000 0.00186 0.00186 -0.71365 D83 -2.84146 -0.00004 0.00000 0.00151 0.00151 -2.83995 D84 1.42314 -0.00005 0.00000 0.00142 0.00142 1.42456 D85 -2.84954 -0.00001 0.00000 0.00161 0.00161 -2.84793 D86 1.30769 -0.00005 0.00000 0.00126 0.00126 1.30895 D87 -0.71090 -0.00006 0.00000 0.00117 0.00117 -0.70973 D88 1.40002 0.00001 0.00000 0.00128 0.00128 1.40130 D89 -0.72593 -0.00004 0.00000 0.00093 0.00093 -0.72500 D90 -2.74452 -0.00004 0.00000 0.00084 0.00084 -2.74368 Item Value Threshold Converged? Maximum Force 0.000916 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.025603 0.001800 NO RMS Displacement 0.005657 0.001200 NO Predicted change in Energy=-7.567888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218209 -1.071906 -0.803997 2 6 0 -0.850116 0.312889 -0.889278 3 6 0 -1.973591 1.264990 -0.733601 4 6 0 -2.517360 0.946949 0.698137 5 6 0 -2.701592 -0.558232 1.005531 6 6 0 -1.483385 -1.459944 0.614634 7 6 0 1.087067 -0.866041 -0.902833 8 6 0 0.520095 0.390500 -0.644622 9 6 0 1.272794 1.532696 -0.044276 10 6 0 2.726594 1.144618 0.274589 11 6 0 2.803847 -0.275114 0.855429 12 6 0 2.302563 -1.320031 -0.156924 13 1 0 -1.668352 2.321609 -0.806492 14 1 0 -1.814555 1.377886 1.436192 15 1 0 -2.904264 -0.685084 2.083247 16 1 0 -1.736380 -2.525575 0.732152 17 1 0 1.252134 2.396601 -0.738679 18 1 0 3.337191 1.201160 -0.647192 19 1 0 3.841548 -0.508005 1.154341 20 1 0 2.072949 -2.270102 0.369285 21 1 0 -2.763090 1.102172 -1.490308 22 1 0 -3.481485 1.466089 0.836710 23 1 0 -3.596266 -0.927669 0.470442 24 1 0 -0.630932 -1.254917 1.287501 25 1 0 3.111876 -1.563952 -0.876230 26 1 0 2.193871 -0.330150 1.777668 27 1 0 3.164854 1.870776 0.982271 28 1 0 0.758324 1.871826 0.877981 29 1 0 -1.808000 -1.549630 -1.571545 30 1 0 0.813340 -1.477795 -1.757334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435417 0.000000 3 C 2.456958 1.480854 0.000000 4 C 2.831957 2.387807 1.564196 0.000000 5 C 2.395554 2.788748 2.622728 1.547257 0.000000 6 C 1.494459 2.409506 3.079498 2.620919 1.565220 7 C 2.316559 2.267760 3.733304 4.340730 4.253297 8 C 2.277221 1.394044 2.644073 3.367310 3.741974 9 C 3.683235 2.590117 3.329542 3.906347 4.611921 10 C 4.651644 3.852170 4.808604 5.264743 5.735780 11 C 4.423291 4.091601 5.265060 5.461999 5.514757 12 C 3.588329 3.625211 5.029949 5.394626 5.193574 13 H 3.423241 2.170558 1.102238 2.207807 3.555910 14 H 3.372768 2.733528 2.178541 1.106511 2.172753 15 H 3.365798 3.748516 3.550151 2.175260 1.103920 16 H 2.177478 3.386942 4.071006 3.559426 2.208350 17 H 4.258803 2.963780 3.418460 4.286609 5.235003 18 H 5.093435 4.287327 5.311868 6.012512 6.503372 19 H 5.454742 5.182852 6.365821 6.539169 6.545024 20 H 3.693776 4.098796 5.485228 5.615025 5.111902 21 H 2.753960 2.154919 1.105632 2.207661 2.998322 22 H 3.775680 3.351568 2.186335 1.103741 2.175916 23 H 2.701880 3.305928 2.981702 2.174874 1.106005 24 H 2.180081 2.691547 3.498217 2.958747 2.202842 25 H 4.358551 4.384072 5.821103 6.361727 6.192650 26 H 4.342521 4.097799 5.120418 4.999207 4.961227 27 H 5.573273 4.695710 5.451129 5.763831 6.349473 28 H 3.924448 2.853168 3.229366 3.408496 4.229949 29 H 1.079446 2.202727 2.941370 3.447834 2.902188 30 H 2.280523 2.593676 4.042015 4.796070 4.564402 6 7 8 9 10 6 C 0.000000 7 C 3.043460 0.000000 8 C 3.003965 1.402507 0.000000 9 C 4.121478 2.554516 1.493848 0.000000 10 C 4.962187 2.849056 2.506447 1.538120 0.000000 11 C 4.454455 2.527452 2.812245 2.534122 1.535898 12 C 3.866301 1.496636 2.518126 3.034990 2.537814 13 H 4.044003 4.214585 2.923129 3.139060 4.676494 14 H 2.972863 4.350363 3.279530 3.427459 4.693162 15 H 2.185436 4.988000 4.508258 5.185818 6.190768 16 H 1.101538 3.660476 3.935821 5.111510 5.796363 17 H 4.918075 3.270937 2.137561 1.108582 2.183622 18 H 5.649038 3.066224 2.931417 2.176042 1.107116 19 H 5.436211 3.456489 3.882735 3.492798 2.179048 20 H 3.655689 2.135799 3.243173 3.908012 3.478007 21 H 3.554274 4.363794 3.464241 4.308679 5.766567 22 H 3.550126 5.416319 4.400441 4.835674 6.241760 23 H 2.183660 4.880911 4.463784 5.479605 6.656672 24 H 1.105199 2.810749 2.786640 3.628855 4.249322 25 H 4.832176 2.141878 3.254359 3.696431 2.968026 26 H 4.018868 2.949115 3.031229 2.763703 2.172091 27 H 5.730182 3.919308 3.439876 2.178988 1.104622 28 H 4.024339 3.282573 2.137615 1.109165 2.183346 29 H 2.211967 3.048915 3.169120 4.617854 5.588356 30 H 3.301742 1.085975 2.194230 3.494098 3.829661 11 12 13 14 15 11 C 0.000000 12 C 1.538829 0.000000 13 H 5.431899 5.426938 0.000000 14 H 4.939569 5.173726 2.437544 0.000000 15 H 5.853046 5.703733 4.349514 2.421155 0.000000 16 H 5.068869 4.307767 5.085986 3.967216 2.564531 17 H 3.476645 3.905790 2.922236 3.895180 5.893699 18 H 2.172950 2.768975 5.131885 5.559875 7.068873 19 H 1.104721 2.178824 6.496967 5.968880 6.811769 20 H 2.179570 1.110069 6.038510 5.436801 5.497508 21 H 6.195982 5.771120 1.775692 3.088712 3.998063 22 H 6.522081 6.496537 2.592196 1.773644 2.552368 23 H 6.444804 5.945059 3.988135 3.069651 1.771682 24 H 3.597833 3.270473 4.272305 2.890455 2.475068 25 H 2.180511 1.109904 6.160603 6.186392 6.762016 26 H 1.107079 2.175849 5.350372 4.370524 5.119603 27 H 2.179738 3.496077 5.173278 5.024291 6.676732 28 H 2.965473 3.693732 2.988061 2.678672 4.626554 29 H 5.365047 4.353229 3.948582 4.197247 3.912383 30 H 3.497869 2.191800 4.636633 5.025869 5.403613 16 17 18 19 20 16 H 0.000000 17 H 5.943264 0.000000 18 H 6.444553 2.405184 0.000000 19 H 5.946605 4.327277 2.533997 0.000000 20 H 3.835091 4.866153 3.831605 2.617106 0.000000 21 H 4.376530 4.285151 6.159064 7.294387 6.182038 22 H 4.357718 5.074924 6.983301 7.591097 6.710391 23 H 2.465963 6.001644 7.338518 7.480970 5.826865 24 H 1.773415 4.580931 5.051866 4.536373 3.030625 25 H 5.197808 4.377618 2.783715 2.402220 1.768991 26 H 4.621674 3.828059 3.087399 1.770595 2.400329 27 H 6.588821 2.626149 1.770094 2.479137 4.326069 28 H 5.057860 1.769980 3.070261 3.904643 4.375223 29 H 2.502922 5.062690 5.907137 6.358682 4.398599 30 H 3.714358 4.030030 3.844351 4.311425 2.595549 21 22 23 24 25 21 H 0.000000 22 H 2.462425 0.000000 23 H 2.942614 2.424336 0.000000 24 H 4.221160 3.966452 3.093200 0.000000 25 H 6.480782 7.455718 6.871503 4.334265 0.000000 26 H 6.107592 6.026736 5.965866 3.012469 3.067275 27 H 6.468765 6.660239 7.335258 4.926572 3.905660 28 H 4.312947 4.259378 5.192852 3.445905 4.518964 29 H 2.819725 4.206519 2.784679 3.105881 4.968788 30 H 4.417962 5.817305 4.970940 3.377369 2.463136 26 27 28 29 30 26 H 0.000000 27 H 2.533680 0.000000 28 H 2.778296 2.408789 0.000000 29 H 5.359042 6.553658 4.928748 0.000000 30 H 3.964744 4.924223 4.262379 2.628898 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 -1.209863 -1.035067 -0.870056 2 6 0 -0.830400 0.349165 -0.888282 3 6 0 -1.949855 1.302503 -0.712506 4 6 0 -2.523029 0.927168 0.693661 5 6 0 -2.723752 -0.588392 0.931971 6 6 0 -1.504749 -1.481969 0.525196 7 6 0 1.098279 -0.843364 -0.916705 8 6 0 0.535420 0.405284 -0.614888 9 6 0 1.284633 1.514465 0.048422 10 6 0 2.729309 1.101475 0.377306 11 6 0 2.785417 -0.342610 0.897358 12 6 0 2.296102 -1.338781 -0.168572 13 1 0 -1.635797 2.358837 -0.733769 14 1 0 -1.831367 1.320218 1.462738 15 1 0 -2.947802 -0.760115 1.999188 16 1 0 -1.767487 -2.549650 0.591623 17 1 0 1.283327 2.407722 -0.608118 18 1 0 3.357733 1.192986 -0.529565 19 1 0 3.815560 -0.596408 1.205256 20 1 0 2.049776 -2.308869 0.311539 21 1 0 -2.725937 1.178805 -1.490207 22 1 0 -3.485912 1.447441 0.836553 23 1 0 -3.610673 -0.927260 0.364709 24 1 0 -0.663829 -1.312976 1.222161 25 1 0 3.117214 -1.557768 -0.882509 26 1 0 2.157616 -0.432642 1.804763 27 1 0 3.159154 1.792866 1.123900 28 1 0 0.755114 1.817461 0.974731 29 1 0 -1.788306 -1.474478 -1.668508 30 1 0 0.836541 -1.415416 -1.801912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7148732 0.6680828 0.5891258 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 416.1981353227 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_ts_opt_tsb_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000008 -0.000123 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) = 0.880513819462E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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 0.000485867 -0.000210433 -0.000086113 2 6 0.000134241 0.000193129 -0.000083845 3 6 0.000015922 0.000039225 0.000030193 4 6 0.000017029 0.000008794 -0.000018262 5 6 0.000026105 -0.000018449 -0.000035892 6 6 -0.000014673 0.000016483 -0.000001049 7 6 -0.000330453 -0.000507250 0.000155654 8 6 -0.000123829 0.000484003 -0.000088060 9 6 -0.000007860 0.000040551 -0.000047295 10 6 0.000050696 -0.000004054 -0.000055624 11 6 -0.000030690 -0.000008650 0.000054819 12 6 -0.000024171 -0.000063117 0.000048816 13 1 0.000016791 -0.000006179 -0.000013968 14 1 -0.000051156 0.000037373 0.000025106 15 1 0.000066225 0.000027399 0.000017402 16 1 -0.000008109 -0.000001254 -0.000039358 17 1 -0.000039917 0.000050707 0.000060795 18 1 0.000009063 -0.000017167 0.000007984 19 1 -0.000014742 -0.000038897 0.000020737 20 1 0.000097448 -0.000064401 -0.000077024 21 1 -0.000014081 0.000008688 0.000016993 22 1 -0.000025363 -0.000031271 -0.000050501 23 1 -0.000034957 -0.000015768 0.000070891 24 1 -0.000010927 -0.000024531 0.000013670 25 1 0.000007864 0.000135738 -0.000038636 26 1 -0.000016630 0.000039549 -0.000008206 27 1 -0.000013406 0.000015313 -0.000008709 28 1 0.000016281 -0.000077333 0.000035732 29 1 -0.000047301 0.000010777 0.000018664 30 1 -0.000135267 -0.000018974 0.000075086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507250 RMS 0.000112362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000732816 RMS 0.000108455 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 2 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07758 0.00193 0.00231 0.00480 0.00549 Eigenvalues --- 0.01225 0.01451 0.01621 0.01776 0.02165 Eigenvalues --- 0.02523 0.02735 0.03028 0.03053 0.03061 Eigenvalues --- 0.03079 0.03234 0.03363 0.03426 0.03475 Eigenvalues --- 0.03627 0.03746 0.03908 0.04070 0.04481 Eigenvalues --- 0.04662 0.05255 0.05564 0.05841 0.05936 Eigenvalues --- 0.06103 0.06424 0.06637 0.06837 0.06922 Eigenvalues --- 0.07309 0.07513 0.07553 0.07658 0.07825 Eigenvalues --- 0.09051 0.09279 0.09492 0.09669 0.09894 Eigenvalues --- 0.11357 0.11746 0.14249 0.15185 0.15745 Eigenvalues --- 0.16221 0.18285 0.23108 0.23828 0.24335 Eigenvalues --- 0.24444 0.25109 0.25324 0.25334 0.25353 Eigenvalues --- 0.25408 0.25456 0.25485 0.25607 0.25678 Eigenvalues --- 0.26120 0.26880 0.26915 0.27024 0.27504 Eigenvalues --- 0.27591 0.28422 0.31766 0.32011 0.34044 Eigenvalues --- 0.35361 0.36245 0.36584 0.39255 0.42145 Eigenvalues --- 0.42613 0.44741 0.58270 0.76017 Eigenvectors required to have negative eigenvalues: A5 D2 D50 A6 D51 1 0.31310 -0.27808 -0.26909 -0.25441 -0.24082 A34 D55 D4 D57 D56 1 0.22331 0.20670 -0.19944 0.18918 0.18903 RFO step: Lambda0=4.833084605D-06 Lambda=-1.65175036D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00641231 RMS(Int)= 0.00002269 Iteration 2 RMS(Cart)= 0.00003001 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71254 0.00004 0.00000 0.00009 0.00009 2.71264 R2 2.82412 -0.00003 0.00000 -0.00013 -0.00013 2.82399 R3 2.03986 0.00001 0.00000 0.00009 0.00009 2.03994 R4 2.79841 -0.00003 0.00000 -0.00034 -0.00034 2.79807 R5 2.63436 -0.00052 0.00000 0.00005 0.00005 2.63441 R6 2.95590 0.00001 0.00000 -0.00007 -0.00007 2.95583 R7 2.08293 0.00000 0.00000 0.00008 0.00008 2.08301 R8 2.08934 0.00000 0.00000 0.00005 0.00005 2.08939 R9 2.92389 0.00007 0.00000 0.00021 0.00021 2.92410 R10 2.09100 0.00000 0.00000 -0.00008 -0.00008 2.09092 R11 2.08577 0.00000 0.00000 0.00017 0.00017 2.08594 R12 2.95784 0.00005 0.00000 -0.00013 -0.00013 2.95771 R13 2.08611 0.00000 0.00000 0.00021 0.00021 2.08631 R14 2.09005 0.00000 0.00000 -0.00008 -0.00008 2.08997 R15 2.08161 0.00000 0.00000 0.00010 0.00010 2.08170 R16 2.08852 0.00000 0.00000 -0.00001 -0.00001 2.08851 R17 2.65035 0.00019 0.00000 0.00030 0.00030 2.65065 R18 2.82823 0.00000 0.00000 0.00019 0.00019 2.82842 R19 2.05220 -0.00001 0.00000 0.00009 0.00009 2.05229 R20 2.82296 -0.00006 0.00000 -0.00005 -0.00005 2.82291 R21 2.90663 0.00003 0.00000 -0.00014 -0.00014 2.90648 R22 2.09492 0.00000 0.00000 -0.00035 -0.00035 2.09457 R23 2.09602 0.00000 0.00000 0.00027 0.00027 2.09628 R24 2.90243 0.00009 0.00000 0.00016 0.00016 2.90259 R25 2.09215 0.00000 0.00000 -0.00001 -0.00001 2.09214 R26 2.08743 0.00000 0.00000 -0.00012 -0.00012 2.08731 R27 2.90796 0.00006 0.00000 0.00009 0.00009 2.90806 R28 2.08762 0.00000 0.00000 -0.00003 -0.00003 2.08759 R29 2.09208 0.00000 0.00000 -0.00007 -0.00007 2.09200 R30 2.09773 0.00000 0.00000 -0.00018 -0.00018 2.09754 R31 2.09742 0.00000 0.00000 0.00017 0.00017 2.09758 A1 1.93092 -0.00008 0.00000 -0.00022 -0.00022 1.93071 A2 2.12330 0.00002 0.00000 -0.00015 -0.00015 2.12315 A3 2.05230 0.00001 0.00000 -0.00022 -0.00022 2.05209 A4 2.00366 0.00021 0.00000 0.00026 0.00025 2.00391 A5 1.87060 -0.00061 0.00000 -0.00073 -0.00073 1.86987 A6 2.33429 0.00042 0.00000 0.00089 0.00089 2.33519 A7 1.80209 -0.00012 0.00000 0.00071 0.00071 1.80280 A8 1.98153 0.00008 0.00000 -0.00027 -0.00027 1.98126 A9 1.95531 -0.00001 0.00000 -0.00002 -0.00002 1.95529 A10 1.93019 0.00002 0.00000 -0.00018 -0.00018 1.93001 A11 1.92653 0.00005 0.00000 -0.00015 -0.00015 1.92638 A12 1.86884 -0.00002 0.00000 -0.00008 -0.00008 1.86876 A13 2.00538 0.00006 0.00000 0.00156 0.00155 2.00694 A14 1.88656 -0.00001 0.00000 -0.00001 -0.00001 1.88655 A15 1.89964 -0.00003 0.00000 -0.00073 -0.00073 1.89891 A16 1.89861 -0.00005 0.00000 0.00000 0.00001 1.89862 A17 1.90562 0.00002 0.00000 -0.00084 -0.00084 1.90478 A18 1.86282 0.00001 0.00000 -0.00007 -0.00008 1.86274 A19 2.00219 0.00000 0.00000 0.00170 0.00169 2.00389 A20 1.90456 -0.00002 0.00000 -0.00096 -0.00095 1.90361 A21 1.90196 0.00002 0.00000 0.00004 0.00004 1.90200 A22 1.89706 -0.00001 0.00000 -0.00085 -0.00084 1.89621 A23 1.89265 0.00001 0.00000 0.00002 0.00002 1.89267 A24 1.86024 0.00000 0.00000 -0.00007 -0.00007 1.86018 A25 1.79834 0.00000 0.00000 0.00080 0.00080 1.79914 A26 1.97492 -0.00002 0.00000 -0.00045 -0.00045 1.97447 A27 1.97458 0.00001 0.00000 0.00013 0.00013 1.97471 A28 1.93041 0.00003 0.00000 -0.00025 -0.00025 1.93017 A29 1.91919 -0.00003 0.00000 -0.00010 -0.00010 1.91909 A30 1.86676 0.00000 0.00000 -0.00011 -0.00011 1.86665 A31 2.10404 -0.00011 0.00000 0.00061 0.00060 2.10464 A32 2.15037 -0.00002 0.00000 -0.00030 -0.00030 2.15007 A33 2.01085 0.00012 0.00000 -0.00067 -0.00066 2.01019 A34 1.89142 -0.00073 0.00000 -0.00072 -0.00072 1.89070 A35 2.22478 0.00051 0.00000 0.00013 0.00014 2.22492 A36 2.15955 0.00022 0.00000 0.00028 0.00026 2.15981 A37 1.94619 -0.00013 0.00000 -0.00105 -0.00107 1.94512 A38 1.91211 0.00007 0.00000 0.00157 0.00158 1.91368 A39 1.91158 0.00002 0.00000 -0.00106 -0.00106 1.91052 A40 1.92207 0.00005 0.00000 0.00115 0.00116 1.92323 A41 1.92109 0.00002 0.00000 -0.00069 -0.00069 1.92040 A42 1.84826 -0.00002 0.00000 0.00015 0.00014 1.84841 A43 1.93817 0.00001 0.00000 -0.00138 -0.00140 1.93677 A44 1.91325 0.00001 0.00000 0.00022 0.00022 1.91347 A45 1.91979 -0.00002 0.00000 0.00039 0.00039 1.92018 A46 1.91170 -0.00001 0.00000 0.00011 0.00011 1.91181 A47 1.92349 0.00000 0.00000 0.00061 0.00062 1.92410 A48 1.85565 0.00000 0.00000 0.00014 0.00013 1.85578 A49 1.94174 0.00008 0.00000 -0.00048 -0.00048 1.94126 A50 1.92244 -0.00001 0.00000 0.00018 0.00018 1.92262 A51 1.91057 -0.00003 0.00000 0.00019 0.00020 1.91077 A52 1.91862 -0.00004 0.00000 -0.00006 -0.00005 1.91856 A53 1.91218 -0.00001 0.00000 0.00026 0.00026 1.91244 A54 1.85633 0.00001 0.00000 -0.00007 -0.00007 1.85626 A55 1.96759 -0.00003 0.00000 0.00044 0.00044 1.96803 A56 1.90486 0.00004 0.00000 0.00063 0.00064 1.90549 A57 1.91332 -0.00001 0.00000 -0.00085 -0.00085 1.91248 A58 1.91420 0.00002 0.00000 0.00051 0.00051 1.91471 A59 1.91564 0.00000 0.00000 -0.00076 -0.00076 1.91488 A60 1.84413 0.00000 0.00000 0.00000 0.00000 1.84414 D1 -1.31458 -0.00002 0.00000 -0.00120 -0.00119 -1.31578 D2 1.47917 0.00011 0.00000 -0.00008 -0.00008 1.47909 D3 1.20640 -0.00010 0.00000 -0.00218 -0.00218 1.20422 D4 -2.28303 0.00003 0.00000 -0.00107 -0.00107 -2.28410 D5 1.09100 -0.00008 0.00000 -0.00087 -0.00087 1.09013 D6 -3.10711 -0.00005 0.00000 -0.00090 -0.00090 -3.10802 D7 -0.98045 -0.00006 0.00000 -0.00130 -0.00130 -0.98175 D8 -1.45800 -0.00001 0.00000 0.00005 0.00005 -1.45796 D9 0.62706 0.00002 0.00000 0.00002 0.00002 0.62708 D10 2.75373 0.00001 0.00000 -0.00038 -0.00038 2.75335 D11 1.05497 -0.00002 0.00000 -0.00096 -0.00096 1.05400 D12 -3.13766 -0.00003 0.00000 -0.00087 -0.00087 -3.13853 D13 -1.01796 0.00000 0.00000 -0.00119 -0.00119 -1.01915 D14 -1.61898 0.00009 0.00000 -0.00197 -0.00197 -1.62095 D15 0.47159 0.00008 0.00000 -0.00188 -0.00188 0.46971 D16 2.59129 0.00011 0.00000 -0.00220 -0.00220 2.58909 D17 0.37769 -0.00013 0.00000 -0.00002 -0.00002 0.37767 D18 -2.63574 -0.00007 0.00000 0.00263 0.00263 -2.63311 D19 3.07665 -0.00010 0.00000 0.00109 0.00109 3.07774 D20 0.06323 -0.00004 0.00000 0.00374 0.00374 0.06696 D21 -0.80686 0.00011 0.00000 0.00502 0.00502 -0.80185 D22 1.31674 0.00007 0.00000 0.00606 0.00606 1.32280 D23 -2.94950 0.00006 0.00000 0.00558 0.00558 -2.94392 D24 -2.93236 0.00007 0.00000 0.00501 0.00501 -2.92735 D25 -0.80875 0.00004 0.00000 0.00606 0.00606 -0.80269 D26 1.20818 0.00003 0.00000 0.00558 0.00558 1.21377 D27 1.28593 0.00005 0.00000 0.00532 0.00532 1.29125 D28 -2.87365 0.00002 0.00000 0.00636 0.00636 -2.86729 D29 -0.85671 0.00001 0.00000 0.00588 0.00588 -0.85083 D30 0.82669 -0.00001 0.00000 -0.00711 -0.00711 0.81958 D31 2.95967 -0.00004 0.00000 -0.00775 -0.00775 2.95192 D32 -1.29860 -0.00004 0.00000 -0.00833 -0.00833 -1.30693 D33 -1.29036 0.00000 0.00000 -0.00816 -0.00816 -1.29852 D34 0.84263 -0.00003 0.00000 -0.00880 -0.00880 0.83383 D35 2.86754 -0.00003 0.00000 -0.00939 -0.00938 2.85816 D36 2.96611 0.00001 0.00000 -0.00761 -0.00761 2.95850 D37 -1.18409 -0.00002 0.00000 -0.00825 -0.00825 -1.19234 D38 0.84082 -0.00002 0.00000 -0.00884 -0.00884 0.83199 D39 -0.89055 -0.00001 0.00000 0.00455 0.00455 -0.88600 D40 -3.00615 -0.00001 0.00000 0.00474 0.00474 -3.00141 D41 1.21913 -0.00001 0.00000 0.00509 0.00509 1.22423 D42 -3.02759 0.00002 0.00000 0.00525 0.00526 -3.02234 D43 1.13999 0.00003 0.00000 0.00545 0.00545 1.14543 D44 -0.91791 0.00002 0.00000 0.00580 0.00580 -0.91211 D45 1.23980 0.00002 0.00000 0.00577 0.00577 1.24557 D46 -0.87580 0.00003 0.00000 0.00596 0.00596 -0.86984 D47 -2.93370 0.00002 0.00000 0.00631 0.00631 -2.92739 D48 -2.62011 -0.00008 0.00000 -0.00482 -0.00482 -2.62493 D49 0.39920 -0.00011 0.00000 -0.00735 -0.00735 0.39185 D50 0.73360 -0.00003 0.00000 -0.00266 -0.00266 0.73095 D51 -2.53027 -0.00006 0.00000 -0.00519 -0.00519 -2.53546 D52 -0.00501 0.00009 0.00000 -0.00099 -0.00099 -0.00600 D53 2.12656 0.00011 0.00000 0.00041 0.00041 2.12698 D54 -2.14452 0.00012 0.00000 0.00030 0.00030 -2.14421 D55 2.94063 0.00003 0.00000 -0.00296 -0.00296 2.93767 D56 -1.21098 0.00005 0.00000 -0.00155 -0.00155 -1.21254 D57 0.80113 0.00006 0.00000 -0.00167 -0.00167 0.79946 D58 2.97609 -0.00006 0.00000 0.00968 0.00968 2.98577 D59 -1.17479 -0.00003 0.00000 0.01152 0.01152 -1.16327 D60 0.84537 0.00000 0.00000 0.01199 0.01199 0.85736 D61 -0.01912 0.00007 0.00000 0.01277 0.01277 -0.00635 D62 2.11319 0.00010 0.00000 0.01461 0.01461 2.12780 D63 -2.14984 0.00012 0.00000 0.01507 0.01507 -2.13476 D64 -0.70529 0.00001 0.00000 -0.01018 -0.01018 -0.71548 D65 1.40945 0.00002 0.00000 -0.01081 -0.01081 1.39864 D66 -2.83930 0.00002 0.00000 -0.01029 -0.01029 -2.84959 D67 -2.83185 -0.00002 0.00000 -0.01227 -0.01226 -2.84412 D68 -0.71711 -0.00001 0.00000 -0.01289 -0.01289 -0.73000 D69 1.31733 -0.00002 0.00000 -0.01237 -0.01237 1.30496 D70 1.41993 -0.00004 0.00000 -0.01272 -0.01272 1.40721 D71 -2.74851 -0.00003 0.00000 -0.01334 -0.01334 -2.76185 D72 -0.71408 -0.00004 0.00000 -0.01282 -0.01282 -0.72690 D73 1.08885 0.00002 0.00000 0.00298 0.00298 1.09183 D74 -3.06226 0.00001 0.00000 0.00271 0.00270 -3.05956 D75 -1.02703 0.00000 0.00000 0.00284 0.00283 -1.02420 D76 -1.02680 0.00000 0.00000 0.00354 0.00354 -1.02327 D77 1.10527 -0.00001 0.00000 0.00326 0.00326 1.10853 D78 3.14050 -0.00002 0.00000 0.00339 0.00339 -3.13929 D79 -3.06247 0.00000 0.00000 0.00296 0.00295 -3.05952 D80 -0.93040 0.00000 0.00000 0.00268 0.00268 -0.92772 D81 1.10483 -0.00002 0.00000 0.00281 0.00281 1.10764 D82 -0.71365 0.00000 0.00000 0.00285 0.00285 -0.71080 D83 -2.83995 -0.00004 0.00000 0.00136 0.00137 -2.83858 D84 1.42456 -0.00004 0.00000 0.00151 0.00151 1.42607 D85 -2.84793 -0.00001 0.00000 0.00299 0.00299 -2.84495 D86 1.30895 -0.00005 0.00000 0.00151 0.00151 1.31046 D87 -0.70973 -0.00005 0.00000 0.00165 0.00165 -0.70808 D88 1.40130 0.00001 0.00000 0.00295 0.00295 1.40425 D89 -0.72500 -0.00003 0.00000 0.00147 0.00147 -0.72353 D90 -2.74368 -0.00004 0.00000 0.00161 0.00161 -2.74207 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.032174 0.001800 NO RMS Displacement 0.006411 0.001200 NO Predicted change in Energy=-5.872652D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217390 -1.071236 -0.803771 2 6 0 -0.849423 0.313692 -0.888247 3 6 0 -1.973225 1.265682 -0.736016 4 6 0 -2.522761 0.947739 0.693497 5 6 0 -2.702964 -0.557255 1.004735 6 6 0 -1.484831 -1.459189 0.614387 7 6 0 1.086366 -0.866722 -0.898726 8 6 0 0.520396 0.390550 -0.641011 9 6 0 1.272275 1.530881 -0.036175 10 6 0 2.728963 1.144316 0.270762 11 6 0 2.810059 -0.274683 0.853093 12 6 0 2.303762 -1.320691 -0.155706 13 1 0 -1.667374 2.322268 -0.807434 14 1 0 -1.826071 1.383808 1.434264 15 1 0 -2.902497 -0.681113 2.083496 16 1 0 -1.738677 -2.524773 0.730974 17 1 0 1.243767 2.401430 -0.721653 18 1 0 3.331612 1.199079 -0.656336 19 1 0 3.849443 -0.506923 1.146561 20 1 0 2.075785 -2.270091 0.372220 21 1 0 -2.759991 1.103443 -1.495723 22 1 0 -3.490058 1.462885 0.825442 23 1 0 -3.598544 -0.929681 0.473334 24 1 0 -0.633127 -1.255211 1.288512 25 1 0 3.110416 -1.565599 -0.877794 26 1 0 2.205243 -0.328973 1.778721 27 1 0 3.173189 1.871711 0.973332 28 1 0 0.762303 1.858619 0.892843 29 1 0 -1.806563 -1.548632 -1.572063 30 1 0 0.811386 -1.478714 -1.752718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435466 0.000000 3 C 2.457044 1.480673 0.000000 4 C 2.832325 2.388303 1.564157 0.000000 5 C 2.396206 2.788824 2.624087 1.547368 0.000000 6 C 1.494391 2.409307 3.080104 2.622377 1.565153 7 C 2.314763 2.267326 3.732924 4.342032 4.251817 8 C 2.276666 1.394072 2.644434 3.369300 3.741238 9 C 3.682207 2.590208 3.330673 3.908296 4.609374 10 C 4.651557 3.852023 4.810292 5.272376 5.739328 11 C 4.427193 4.095152 5.270466 5.473460 5.522342 12 C 3.588973 3.626348 5.031770 5.400208 5.195841 13 H 3.423211 2.170243 1.102279 2.207672 3.556410 14 H 3.377356 2.737343 2.178468 1.106467 2.172823 15 H 3.365724 3.746466 3.550100 2.174731 1.104029 16 H 2.177144 3.386670 4.071195 3.560131 2.208149 17 H 4.257164 2.961055 3.411623 4.278154 5.225984 18 H 5.086205 4.280041 5.305854 6.013228 6.500767 19 H 5.458483 5.185865 6.371004 6.551816 6.554135 20 H 3.696648 4.101409 5.488567 5.621768 5.115693 21 H 2.754568 2.154763 1.105657 2.207534 3.002243 22 H 3.773742 3.351168 2.185823 1.103833 2.175460 23 H 2.705722 3.310218 2.987274 2.174968 1.105962 24 H 2.180105 2.691936 3.499926 2.962727 2.202702 25 H 4.356579 4.383169 5.820625 6.365415 6.193227 26 H 4.351395 4.105694 5.130929 5.016147 4.974099 27 H 5.576398 4.698331 5.456622 5.777187 6.358462 28 H 3.921955 2.856001 3.238498 3.414834 4.225759 29 H 1.079492 2.202719 2.940598 3.446385 2.902800 30 H 2.276503 2.591971 4.039734 4.794599 4.561062 6 7 8 9 10 6 C 0.000000 7 C 3.041641 0.000000 8 C 3.003081 1.402666 0.000000 9 C 4.118906 2.554810 1.493822 0.000000 10 C 4.965116 2.847824 2.505446 1.538045 0.000000 11 C 4.461628 2.527944 2.813795 2.532912 1.535983 12 C 3.868548 1.496737 2.518782 3.034751 2.537504 13 H 4.044047 4.214389 2.923281 3.140489 4.677377 14 H 2.978468 4.357753 3.286219 3.432721 4.707380 15 H 2.184826 4.983887 4.504176 5.178286 6.191247 16 H 1.101590 3.658678 3.935081 5.109079 5.799467 17 H 4.912701 3.276728 2.138552 1.108399 2.184269 18 H 5.646171 3.060624 2.925216 2.176134 1.107112 19 H 5.444676 3.456479 3.883738 3.491891 2.179241 20 H 3.659808 2.136281 3.244207 3.906379 3.477802 21 H 3.556076 4.362616 3.464057 4.309542 5.766346 22 H 3.550210 5.416962 4.402741 4.840127 6.251830 23 H 2.183588 4.882099 4.466592 5.480770 6.661819 24 H 1.105194 2.809197 2.786073 3.625971 4.254079 25 H 4.832621 2.141413 3.254349 3.698009 2.967882 26 H 4.031093 2.951234 3.035050 2.761039 2.172281 27 H 5.737673 3.918986 3.440531 2.179161 1.104557 28 H 4.016839 3.277532 2.136926 1.109306 2.182880 29 H 2.211803 3.047526 3.168914 4.617531 5.587393 30 H 3.297905 1.086025 2.194246 3.495225 3.827774 11 12 13 14 15 11 C 0.000000 12 C 1.538878 0.000000 13 H 5.435892 5.428243 0.000000 14 H 4.958029 5.186312 2.435386 0.000000 15 H 5.857677 5.703352 4.347793 2.417456 0.000000 16 H 5.076300 4.310143 5.085823 3.972311 2.565712 17 H 3.477741 3.911274 2.913481 3.886829 5.878983 18 H 2.173102 2.767011 5.125841 5.568341 7.064412 19 H 1.104706 2.178817 6.500592 5.989081 6.818863 20 H 2.179920 1.109972 6.040909 5.450081 5.498783 21 H 6.200132 5.771799 1.775694 3.087982 4.001970 22 H 6.535395 6.502253 2.593646 1.773633 2.554340 23 H 6.453172 5.948596 3.993114 3.068758 1.771691 24 H 3.606460 3.273434 4.273291 2.899789 2.472171 25 H 2.180057 1.109992 6.160174 6.197864 6.760672 26 H 1.107040 2.176056 5.358586 4.393604 5.128928 27 H 2.180213 3.496007 5.177372 5.044116 6.683064 28 H 2.957341 3.685588 3.001541 2.686682 4.615046 29 H 5.368196 4.353480 3.948151 4.199712 3.913665 30 H 3.497805 2.191485 4.635221 5.030612 5.398670 16 17 18 19 20 16 H 0.000000 17 H 5.939072 0.000000 18 H 6.442014 2.410188 0.000000 19 H 5.955797 4.328774 2.535553 0.000000 20 H 3.839751 4.869488 3.830166 2.618058 0.000000 21 H 4.377810 4.279490 6.149906 7.297915 6.185036 22 H 4.356337 5.067887 6.985731 7.606020 6.717077 23 H 2.463697 5.997689 7.337222 7.490291 5.831374 24 H 1.773381 4.575425 5.052240 4.546814 3.034432 25 H 5.198255 4.387035 2.782340 2.401034 1.768984 26 H 4.633985 3.825102 3.087581 1.770505 2.400613 27 H 6.596533 2.622260 1.770127 2.478957 4.326680 28 H 5.049280 1.770042 3.071855 3.897511 4.363774 29 H 2.502287 5.062676 5.898246 6.361326 4.401518 30 H 3.710228 4.038014 3.837208 4.310451 2.596217 21 22 23 24 25 21 H 0.000000 22 H 2.459675 0.000000 23 H 2.951940 2.420768 0.000000 24 H 4.223596 3.970458 3.092601 0.000000 25 H 6.478218 7.459155 6.873142 4.336282 0.000000 26 H 6.117790 6.046152 5.979032 3.025651 3.066864 27 H 6.472179 6.677416 7.345350 4.936094 3.904575 28 H 4.322279 4.271268 5.193033 3.435071 4.513763 29 H 2.819283 4.201359 2.788897 3.105791 4.965781 30 H 4.414557 5.813977 4.970334 3.374263 2.461419 26 27 28 29 30 26 H 0.000000 27 H 2.535465 0.000000 28 H 2.766300 2.412265 0.000000 29 H 5.367486 6.555586 4.927899 0.000000 30 H 3.966839 4.922887 4.259013 2.625105 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 -1.208974 -1.035326 -0.869317 2 6 0 -0.830470 0.349225 -0.887102 3 6 0 -1.950664 1.301972 -0.714397 4 6 0 -2.528697 0.926733 0.689761 5 6 0 -2.724466 -0.588919 0.932295 6 6 0 -1.505214 -1.482084 0.525621 7 6 0 1.097433 -0.843786 -0.913263 8 6 0 0.534998 0.405319 -0.611806 9 6 0 1.282953 1.512979 0.055395 10 6 0 2.731138 1.102884 0.371877 11 6 0 2.792149 -0.340456 0.893695 12 6 0 2.297842 -1.338267 -0.168462 13 1 0 -1.636649 2.358386 -0.734469 14 1 0 -1.843041 1.325349 1.461285 15 1 0 -2.944788 -0.757701 2.000869 16 1 0 -1.768130 -2.549816 0.591374 17 1 0 1.272854 2.412454 -0.592208 18 1 0 3.351233 1.193148 -0.540828 19 1 0 3.824369 -0.592736 1.195775 20 1 0 2.053913 -2.307847 0.313671 21 1 0 -2.724239 1.178400 -1.494647 22 1 0 -3.494893 1.442782 0.826172 23 1 0 -3.612443 -0.931522 0.369025 24 1 0 -0.664852 -1.313599 1.223374 25 1 0 3.116141 -1.557719 -0.885615 26 1 0 2.169918 -0.430167 1.804913 27 1 0 3.166990 1.796044 1.113234 28 1 0 0.757979 1.804089 0.988249 29 1 0 -1.786892 -1.474830 -1.668160 30 1 0 0.834359 -1.416363 -1.797795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7171949 0.6673051 0.5883406 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 416.1530437389 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_ts_opt_tsb_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000109 -0.000111 -0.000240 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.880445235310E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-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 0.000255652 -0.000089056 -0.000019473 2 6 0.000084421 0.000081859 -0.000086388 3 6 0.000008969 0.000022003 0.000030819 4 6 0.000008993 0.000008470 -0.000005335 5 6 0.000001861 -0.000008714 0.000002996 6 6 -0.000008006 0.000004486 0.000011989 7 6 -0.000188396 -0.000245599 0.000080620 8 6 -0.000072280 0.000266297 -0.000035024 9 6 -0.000011072 -0.000003021 -0.000007796 10 6 0.000040792 -0.000013015 -0.000038163 11 6 -0.000018966 -0.000008954 0.000030760 12 6 -0.000035061 -0.000044958 0.000032633 13 1 0.000003325 -0.000002794 -0.000014186 14 1 -0.000017482 0.000013042 0.000008488 15 1 0.000020902 0.000010932 0.000005497 16 1 -0.000005908 0.000000294 -0.000015429 17 1 -0.000008214 0.000011833 0.000011590 18 1 0.000016172 0.000007845 0.000011715 19 1 -0.000012017 -0.000035424 0.000019263 20 1 0.000073787 -0.000046465 -0.000051448 21 1 -0.000008649 -0.000003075 0.000012745 22 1 -0.000008063 -0.000011218 -0.000016751 23 1 -0.000011947 -0.000007205 0.000025210 24 1 -0.000004181 -0.000010951 0.000004684 25 1 0.000000108 0.000094427 -0.000033485 26 1 -0.000016784 0.000037458 -0.000007798 27 1 -0.000018511 0.000001776 0.000011822 28 1 0.000001110 -0.000009511 0.000005795 29 1 -0.000018766 -0.000002163 0.000011175 30 1 -0.000051789 -0.000018596 0.000013477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266297 RMS 0.000059449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374103 RMS 0.000056383 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 2 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08231 0.00210 0.00232 0.00478 0.00601 Eigenvalues --- 0.01251 0.01479 0.01604 0.01882 0.02159 Eigenvalues --- 0.02551 0.02836 0.03028 0.03058 0.03068 Eigenvalues --- 0.03081 0.03238 0.03367 0.03426 0.03476 Eigenvalues --- 0.03627 0.03739 0.03908 0.04052 0.04482 Eigenvalues --- 0.04695 0.05255 0.05560 0.05840 0.05942 Eigenvalues --- 0.06103 0.06428 0.06637 0.06837 0.06922 Eigenvalues --- 0.07309 0.07513 0.07551 0.07658 0.07825 Eigenvalues --- 0.09059 0.09279 0.09492 0.09669 0.09899 Eigenvalues --- 0.11359 0.11745 0.14257 0.15190 0.15745 Eigenvalues --- 0.16224 0.18294 0.23107 0.23828 0.24340 Eigenvalues --- 0.24444 0.25113 0.25325 0.25334 0.25353 Eigenvalues --- 0.25408 0.25456 0.25485 0.25607 0.25678 Eigenvalues --- 0.26120 0.26884 0.26916 0.27031 0.27504 Eigenvalues --- 0.27591 0.28422 0.31766 0.32011 0.34046 Eigenvalues --- 0.35358 0.36243 0.36584 0.39254 0.42143 Eigenvalues --- 0.42613 0.44744 0.58271 0.76035 Eigenvectors required to have negative eigenvalues: A5 D2 A6 D50 A34 1 0.32330 -0.28268 -0.26403 -0.25794 0.23331 D51 D55 D4 A35 D57 1 -0.23068 0.20763 -0.19829 -0.19271 0.18823 RFO step: Lambda0=1.507248534D-06 Lambda=-2.89946111D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00166870 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71264 0.00001 0.00000 -0.00015 -0.00015 2.71249 R2 2.82399 0.00001 0.00000 0.00003 0.00003 2.82402 R3 2.03994 0.00000 0.00000 0.00004 0.00004 2.03998 R4 2.79807 -0.00001 0.00000 -0.00006 -0.00006 2.79801 R5 2.63441 -0.00029 0.00000 0.00021 0.00021 2.63462 R6 2.95583 0.00001 0.00000 0.00002 0.00002 2.95585 R7 2.08301 0.00000 0.00000 -0.00001 -0.00001 2.08300 R8 2.08939 0.00000 0.00000 0.00002 0.00002 2.08941 R9 2.92410 0.00004 0.00000 0.00007 0.00007 2.92417 R10 2.09092 0.00000 0.00000 -0.00001 -0.00001 2.09091 R11 2.08594 0.00000 0.00000 0.00003 0.00003 2.08597 R12 2.95771 0.00003 0.00000 0.00001 0.00001 2.95772 R13 2.08631 0.00000 0.00000 0.00004 0.00004 2.08635 R14 2.08997 0.00000 0.00000 -0.00003 -0.00003 2.08994 R15 2.08170 0.00000 0.00000 0.00002 0.00002 2.08172 R16 2.08851 0.00000 0.00000 -0.00001 -0.00001 2.08850 R17 2.65065 0.00010 0.00000 -0.00005 -0.00005 2.65060 R18 2.82842 -0.00001 0.00000 0.00003 0.00003 2.82845 R19 2.05229 0.00001 0.00000 0.00010 0.00010 2.05239 R20 2.82291 -0.00004 0.00000 -0.00005 -0.00005 2.82286 R21 2.90648 0.00002 0.00000 -0.00001 -0.00001 2.90648 R22 2.09457 0.00000 0.00000 -0.00008 -0.00008 2.09449 R23 2.09628 0.00000 0.00000 0.00010 0.00010 2.09639 R24 2.90259 0.00005 0.00000 0.00005 0.00005 2.90264 R25 2.09214 0.00000 0.00000 -0.00002 -0.00002 2.09212 R26 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 R27 2.90806 0.00004 0.00000 0.00003 0.00003 2.90809 R28 2.08759 0.00000 0.00000 0.00001 0.00001 2.08760 R29 2.09200 0.00000 0.00000 -0.00004 -0.00004 2.09197 R30 2.09754 0.00000 0.00000 -0.00008 -0.00008 2.09746 R31 2.09758 0.00000 0.00000 0.00008 0.00008 2.09766 A1 1.93071 -0.00004 0.00000 0.00000 0.00000 1.93070 A2 2.12315 0.00001 0.00000 0.00000 0.00000 2.12315 A3 2.05209 0.00000 0.00000 -0.00017 -0.00017 2.05192 A4 2.00391 0.00011 0.00000 -0.00001 -0.00001 2.00390 A5 1.86987 -0.00032 0.00000 -0.00016 -0.00016 1.86971 A6 2.33519 0.00021 0.00000 0.00001 0.00001 2.33520 A7 1.80280 -0.00006 0.00000 0.00006 0.00006 1.80286 A8 1.98126 0.00004 0.00000 0.00006 0.00006 1.98132 A9 1.95529 -0.00001 0.00000 -0.00005 -0.00005 1.95524 A10 1.93001 0.00001 0.00000 0.00002 0.00002 1.93003 A11 1.92638 0.00002 0.00000 -0.00008 -0.00008 1.92629 A12 1.86876 -0.00001 0.00000 -0.00001 -0.00001 1.86876 A13 2.00694 0.00004 0.00000 0.00037 0.00037 2.00730 A14 1.88655 0.00000 0.00000 -0.00001 -0.00001 1.88654 A15 1.89891 -0.00002 0.00000 -0.00016 -0.00016 1.89874 A16 1.89862 -0.00003 0.00000 -0.00005 -0.00005 1.89857 A17 1.90478 0.00001 0.00000 -0.00014 -0.00014 1.90465 A18 1.86274 0.00000 0.00000 -0.00003 -0.00003 1.86272 A19 2.00389 -0.00001 0.00000 0.00038 0.00038 2.00426 A20 1.90361 -0.00001 0.00000 -0.00023 -0.00023 1.90338 A21 1.90200 0.00001 0.00000 0.00003 0.00003 1.90203 A22 1.89621 0.00000 0.00000 -0.00020 -0.00020 1.89601 A23 1.89267 0.00001 0.00000 0.00000 0.00000 1.89267 A24 1.86018 0.00000 0.00000 0.00000 0.00000 1.86018 A25 1.79914 0.00001 0.00000 0.00022 0.00022 1.79936 A26 1.97447 -0.00001 0.00000 -0.00015 -0.00015 1.97432 A27 1.97471 0.00000 0.00000 0.00005 0.00005 1.97476 A28 1.93017 0.00001 0.00000 -0.00007 -0.00007 1.93010 A29 1.91909 -0.00002 0.00000 -0.00004 -0.00004 1.91905 A30 1.86665 0.00000 0.00000 -0.00001 -0.00001 1.86664 A31 2.10464 -0.00006 0.00000 0.00017 0.00017 2.10481 A32 2.15007 0.00000 0.00000 -0.00010 -0.00010 2.14997 A33 2.01019 0.00005 0.00000 -0.00019 -0.00019 2.01000 A34 1.89070 -0.00037 0.00000 -0.00018 -0.00018 1.89052 A35 2.22492 0.00026 0.00000 -0.00007 -0.00007 2.22484 A36 2.15981 0.00011 0.00000 0.00015 0.00015 2.15996 A37 1.94512 -0.00007 0.00000 -0.00006 -0.00006 1.94505 A38 1.91368 0.00003 0.00000 0.00041 0.00041 1.91410 A39 1.91052 0.00001 0.00000 -0.00036 -0.00036 1.91016 A40 1.92323 0.00003 0.00000 0.00030 0.00030 1.92353 A41 1.92040 0.00001 0.00000 -0.00026 -0.00026 1.92015 A42 1.84841 -0.00001 0.00000 -0.00003 -0.00003 1.84838 A43 1.93677 0.00001 0.00000 -0.00025 -0.00025 1.93652 A44 1.91347 0.00001 0.00000 0.00016 0.00016 1.91363 A45 1.92018 -0.00001 0.00000 -0.00005 -0.00005 1.92013 A46 1.91181 0.00000 0.00000 0.00002 0.00002 1.91182 A47 1.92410 0.00000 0.00000 0.00012 0.00012 1.92422 A48 1.85578 0.00000 0.00000 0.00001 0.00001 1.85580 A49 1.94126 0.00004 0.00000 -0.00020 -0.00020 1.94106 A50 1.92262 0.00000 0.00000 0.00005 0.00005 1.92267 A51 1.91077 -0.00002 0.00000 0.00008 0.00008 1.91084 A52 1.91856 -0.00002 0.00000 -0.00010 -0.00010 1.91847 A53 1.91244 0.00000 0.00000 0.00018 0.00018 1.91262 A54 1.85626 0.00001 0.00000 0.00000 0.00000 1.85626 A55 1.96803 -0.00002 0.00000 0.00004 0.00004 1.96807 A56 1.90549 0.00002 0.00000 0.00034 0.00034 1.90583 A57 1.91248 -0.00001 0.00000 -0.00033 -0.00033 1.91214 A58 1.91471 0.00001 0.00000 0.00023 0.00023 1.91495 A59 1.91488 0.00000 0.00000 -0.00027 -0.00027 1.91460 A60 1.84414 0.00000 0.00000 -0.00001 -0.00001 1.84413 D1 -1.31578 0.00000 0.00000 -0.00041 -0.00041 -1.31619 D2 1.47909 0.00005 0.00000 -0.00076 -0.00076 1.47833 D3 1.20422 -0.00004 0.00000 -0.00072 -0.00072 1.20349 D4 -2.28410 0.00001 0.00000 -0.00107 -0.00107 -2.28517 D5 1.09013 -0.00004 0.00000 -0.00032 -0.00032 1.08981 D6 -3.10802 -0.00003 0.00000 -0.00034 -0.00034 -3.10835 D7 -0.98175 -0.00003 0.00000 -0.00043 -0.00043 -0.98218 D8 -1.45796 -0.00001 0.00000 -0.00008 -0.00008 -1.45804 D9 0.62708 0.00001 0.00000 -0.00010 -0.00010 0.62698 D10 2.75335 0.00000 0.00000 -0.00020 -0.00020 2.75315 D11 1.05400 -0.00002 0.00000 0.00005 0.00005 1.05405 D12 -3.13853 -0.00002 0.00000 0.00014 0.00014 -3.13839 D13 -1.01915 -0.00001 0.00000 0.00013 0.00013 -1.01901 D14 -1.62095 0.00007 0.00000 0.00056 0.00056 -1.62039 D15 0.46971 0.00006 0.00000 0.00065 0.00065 0.47036 D16 2.58909 0.00007 0.00000 0.00065 0.00065 2.58974 D17 0.37767 -0.00003 0.00000 0.00114 0.00114 0.37881 D18 -2.63311 0.00001 0.00000 0.00200 0.00200 -2.63110 D19 3.07774 -0.00004 0.00000 0.00068 0.00068 3.07842 D20 0.06696 0.00000 0.00000 0.00154 0.00154 0.06850 D21 -0.80185 0.00005 0.00000 0.00096 0.00096 -0.80089 D22 1.32280 0.00003 0.00000 0.00113 0.00113 1.32393 D23 -2.94392 0.00003 0.00000 0.00101 0.00101 -2.94291 D24 -2.92735 0.00003 0.00000 0.00084 0.00084 -2.92650 D25 -0.80269 0.00002 0.00000 0.00101 0.00101 -0.80168 D26 1.21377 0.00001 0.00000 0.00089 0.00089 1.21466 D27 1.29125 0.00002 0.00000 0.00090 0.00090 1.29214 D28 -2.86729 0.00001 0.00000 0.00107 0.00107 -2.86622 D29 -0.85083 0.00000 0.00000 0.00094 0.00094 -0.84988 D30 0.81958 0.00000 0.00000 -0.00167 -0.00167 0.81791 D31 2.95192 -0.00001 0.00000 -0.00184 -0.00184 2.95008 D32 -1.30693 -0.00001 0.00000 -0.00196 -0.00196 -1.30889 D33 -1.29852 0.00000 0.00000 -0.00187 -0.00187 -1.30038 D34 0.83383 -0.00001 0.00000 -0.00204 -0.00204 0.83179 D35 2.85816 -0.00001 0.00000 -0.00215 -0.00215 2.85600 D36 2.95850 0.00001 0.00000 -0.00173 -0.00173 2.95677 D37 -1.19234 0.00000 0.00000 -0.00190 -0.00190 -1.19425 D38 0.83199 0.00000 0.00000 -0.00202 -0.00202 0.82997 D39 -0.88600 -0.00001 0.00000 0.00129 0.00129 -0.88471 D40 -3.00141 -0.00001 0.00000 0.00137 0.00137 -3.00004 D41 1.22423 -0.00001 0.00000 0.00146 0.00146 1.22568 D42 -3.02234 0.00001 0.00000 0.00148 0.00148 -3.02085 D43 1.14543 0.00001 0.00000 0.00156 0.00156 1.14700 D44 -0.91211 0.00001 0.00000 0.00165 0.00165 -0.91047 D45 1.24557 0.00001 0.00000 0.00159 0.00159 1.24716 D46 -0.86984 0.00001 0.00000 0.00167 0.00167 -0.86817 D47 -2.92739 0.00001 0.00000 0.00175 0.00175 -2.92564 D48 -2.62493 -0.00003 0.00000 -0.00163 -0.00163 -2.62656 D49 0.39185 -0.00004 0.00000 -0.00248 -0.00248 0.38937 D50 0.73095 0.00001 0.00000 -0.00094 -0.00094 0.73000 D51 -2.53546 -0.00001 0.00000 -0.00179 -0.00179 -2.53725 D52 -0.00600 0.00005 0.00000 0.00133 0.00133 -0.00466 D53 2.12698 0.00007 0.00000 0.00190 0.00190 2.12888 D54 -2.14421 0.00007 0.00000 0.00190 0.00190 -2.14232 D55 2.93767 0.00002 0.00000 0.00070 0.00070 2.93838 D56 -1.21254 0.00003 0.00000 0.00127 0.00127 -1.21126 D57 0.79946 0.00004 0.00000 0.00127 0.00127 0.80073 D58 2.98577 -0.00005 0.00000 0.00142 0.00142 2.98719 D59 -1.16327 -0.00004 0.00000 0.00204 0.00204 -1.16123 D60 0.85736 -0.00003 0.00000 0.00203 0.00203 0.85939 D61 -0.00635 0.00002 0.00000 0.00243 0.00243 -0.00392 D62 2.12780 0.00003 0.00000 0.00305 0.00305 2.13085 D63 -2.13476 0.00005 0.00000 0.00304 0.00304 -2.13172 D64 -0.71548 0.00002 0.00000 -0.00145 -0.00145 -0.71693 D65 1.39864 0.00002 0.00000 -0.00148 -0.00148 1.39716 D66 -2.84959 0.00002 0.00000 -0.00140 -0.00140 -2.85099 D67 -2.84412 0.00000 0.00000 -0.00214 -0.00214 -2.84625 D68 -0.73000 0.00000 0.00000 -0.00217 -0.00217 -0.73217 D69 1.30496 0.00000 0.00000 -0.00209 -0.00209 1.30287 D70 1.40721 -0.00001 0.00000 -0.00213 -0.00213 1.40508 D71 -2.76185 -0.00001 0.00000 -0.00216 -0.00216 -2.76402 D72 -0.72690 -0.00001 0.00000 -0.00208 -0.00208 -0.72898 D73 1.09183 0.00001 0.00000 0.00053 0.00053 1.09236 D74 -3.05956 0.00001 0.00000 0.00030 0.00030 -3.05925 D75 -1.02420 0.00000 0.00000 0.00038 0.00038 -1.02382 D76 -1.02327 0.00000 0.00000 0.00047 0.00047 -1.02279 D77 1.10853 -0.00001 0.00000 0.00025 0.00025 1.10878 D78 -3.13929 -0.00001 0.00000 0.00032 0.00032 -3.13897 D79 -3.05952 0.00000 0.00000 0.00038 0.00038 -3.05914 D80 -0.92772 -0.00001 0.00000 0.00015 0.00015 -0.92757 D81 1.10764 -0.00001 0.00000 0.00023 0.00023 1.10786 D82 -0.71080 -0.00001 0.00000 -0.00045 -0.00045 -0.71125 D83 -2.83858 -0.00004 0.00000 -0.00108 -0.00108 -2.83966 D84 1.42607 -0.00004 0.00000 -0.00105 -0.00105 1.42502 D85 -2.84495 -0.00001 0.00000 -0.00031 -0.00031 -2.84526 D86 1.31046 -0.00004 0.00000 -0.00094 -0.00094 1.30951 D87 -0.70808 -0.00004 0.00000 -0.00091 -0.00091 -0.70899 D88 1.40425 -0.00001 0.00000 -0.00036 -0.00036 1.40389 D89 -0.72353 -0.00003 0.00000 -0.00099 -0.00099 -0.72452 D90 -2.74207 -0.00003 0.00000 -0.00096 -0.00096 -2.74303 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.008271 0.001800 NO RMS Displacement 0.001669 0.001200 NO Predicted change in Energy=-6.960905D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217394 -1.071449 -0.803493 2 6 0 -0.849434 0.313347 -0.888815 3 6 0 -1.973279 1.265398 -0.737589 4 6 0 -2.523266 0.948545 0.692003 5 6 0 -2.702495 -0.556168 1.005335 6 6 0 -1.484713 -1.458565 0.614934 7 6 0 1.086322 -0.866973 -0.898616 8 6 0 0.520341 0.390226 -0.640720 9 6 0 1.271522 1.530031 -0.034093 10 6 0 2.728681 1.144057 0.271327 11 6 0 2.810664 -0.275283 0.852777 12 6 0 2.304505 -1.320715 -0.156715 13 1 0 -1.667515 2.321952 -0.809774 14 1 0 -1.827425 1.386199 1.432627 15 1 0 -2.900569 -0.678524 2.084558 16 1 0 -1.738882 -2.524033 0.731972 17 1 0 1.241613 2.402279 -0.717276 18 1 0 3.330608 1.199570 -0.656183 19 1 0 3.850283 -0.507322 1.145582 20 1 0 2.078082 -2.271048 0.370106 21 1 0 -2.759853 1.102486 -1.497365 22 1 0 -3.491106 1.463017 0.822706 23 1 0 -3.598672 -0.929587 0.475669 24 1 0 -0.632817 -1.254624 1.288821 25 1 0 3.110919 -1.563718 -0.879780 26 1 0 2.206322 -0.330478 1.778639 27 1 0 3.173088 1.871290 0.973948 28 1 0 0.761788 1.854860 0.896141 29 1 0 -1.806898 -1.549226 -1.571321 30 1 0 0.811050 -1.478931 -1.752606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435386 0.000000 3 C 2.456941 1.480641 0.000000 4 C 2.832346 2.388342 1.564166 0.000000 5 C 2.396434 2.788852 2.624432 1.547405 0.000000 6 C 1.494408 2.409255 3.080258 2.622729 1.565160 7 C 2.314728 2.267245 3.732840 4.342268 4.251678 8 C 2.276557 1.394183 2.644513 3.369186 3.740566 9 C 3.681627 2.590236 3.330716 3.907141 4.607109 10 C 4.651367 3.852132 4.810516 5.272394 5.738224 11 C 4.427455 4.095845 5.271534 5.474889 5.522418 12 C 3.589461 3.626771 5.032379 5.401596 5.196628 13 H 3.423130 2.170253 1.102274 2.207689 3.556597 14 H 3.378224 2.737987 2.178463 1.106462 2.172813 15 H 3.365755 3.745919 3.550101 2.174608 1.104051 16 H 2.177063 3.386560 4.071159 3.560288 2.208114 17 H 4.256869 2.960666 3.410050 4.274778 5.222623 18 H 5.085622 4.279283 5.304920 6.012359 6.499353 19 H 5.458799 5.186484 6.372028 6.553427 6.554461 20 H 3.698180 4.102966 5.490625 5.625104 5.118422 21 H 2.754383 2.154709 1.105667 2.207489 3.002987 22 H 3.773301 3.351040 2.185720 1.103847 2.175401 23 H 2.706818 3.311346 2.988621 2.175012 1.105948 24 H 2.180152 2.692129 3.500527 2.963772 2.202674 25 H 4.356884 4.382676 5.820067 6.366004 6.193916 26 H 4.351813 4.107002 5.132961 5.018533 4.974477 27 H 5.576320 4.698698 5.457248 5.777491 6.357360 28 H 3.920358 2.856286 3.239928 3.413892 4.222114 29 H 1.079512 2.202664 2.940222 3.445966 2.903001 30 H 2.276278 2.591447 4.039070 4.794415 4.561000 6 7 8 9 10 6 C 0.000000 7 C 3.041551 0.000000 8 C 3.002488 1.402638 0.000000 9 C 4.117010 2.554863 1.493796 0.000000 10 C 4.964313 2.847868 2.505367 1.538041 0.000000 11 C 4.461725 2.528009 2.814074 2.532716 1.536011 12 C 3.869447 1.496753 2.518893 3.034608 2.537370 13 H 4.044195 4.214351 2.923501 3.141140 4.677902 14 H 2.979723 4.359059 3.286751 3.431534 4.708010 15 H 2.184698 4.982985 4.502443 5.174238 6.188544 16 H 1.101600 3.658748 3.934625 5.107330 5.798810 17 H 4.910575 3.277957 2.138797 1.108355 2.184452 18 H 5.645240 3.060424 2.924531 2.176244 1.107101 19 H 5.445056 3.456527 3.883939 3.491769 2.179304 20 H 3.662455 2.136509 3.245105 3.906675 3.477927 21 H 3.556230 4.362376 3.464221 4.309982 5.766629 22 H 3.550271 5.417070 4.402749 4.839547 6.252320 23 H 2.183583 4.882801 4.467046 5.479814 6.661619 24 H 1.105189 2.809020 2.785397 3.623660 4.253074 25 H 4.833742 2.141215 3.253635 3.697276 2.967019 26 H 4.031194 2.951257 3.035662 2.760677 2.172349 27 H 5.736893 3.919078 3.440607 2.179119 1.104554 28 H 4.013057 3.276408 2.136679 1.109359 2.182728 29 H 2.211727 3.047741 3.169153 4.617528 5.587541 30 H 3.297906 1.086078 2.194208 3.495593 3.828013 11 12 13 14 15 11 C 0.000000 12 C 1.538895 0.000000 13 H 5.437259 5.428854 0.000000 14 H 4.960707 5.189050 2.435070 0.000000 15 H 5.856456 5.703378 4.347463 2.416554 0.000000 16 H 5.076400 4.311231 5.085828 3.973496 2.566108 17 H 3.477977 3.912116 2.911707 3.882460 5.873610 18 H 2.173129 2.766621 5.124897 5.568057 7.061620 19 H 1.104711 2.178764 6.501869 5.992010 6.817990 20 H 2.180074 1.109928 6.042952 5.455033 5.501132 21 H 6.200973 5.772085 1.775692 3.087842 4.002746 22 H 6.537193 6.503656 2.593885 1.773623 2.554839 23 H 6.453674 5.949823 3.994276 3.068542 1.771695 24 H 3.606495 3.274416 4.273944 2.902019 2.471394 25 H 2.179902 1.110035 6.159283 6.199716 6.760833 26 H 1.107021 2.176190 5.361145 4.397479 5.127871 27 H 2.180323 3.495959 5.178436 5.044882 6.680144 28 H 2.955889 3.684123 3.004969 2.685421 4.609038 29 H 5.368525 4.353960 3.947835 4.200101 3.914038 30 H 3.497891 2.191417 4.634536 5.031523 5.398203 16 17 18 19 20 16 H 0.000000 17 H 5.937358 0.000000 18 H 6.441422 2.411253 0.000000 19 H 5.956254 4.329108 2.535725 0.000000 20 H 3.842416 4.870530 3.829788 2.617783 0.000000 21 H 4.377666 4.278987 6.149043 7.298668 6.186582 22 H 4.356041 5.064818 6.985148 7.608053 6.720412 23 H 2.463081 5.996066 7.336847 7.490930 5.834055 24 H 1.773375 4.572839 5.051222 4.547215 3.037454 25 H 5.200050 4.387465 2.781011 2.400984 1.768978 26 H 4.633770 3.824685 3.087624 1.770492 2.401295 27 H 6.595822 2.621600 1.770126 2.479082 4.326965 28 H 5.045296 1.770033 3.072125 3.896271 4.362621 29 H 2.502006 5.063319 5.898078 6.361668 4.402640 30 H 3.710460 4.039936 3.837276 4.310505 2.595906 21 22 23 24 25 21 H 0.000000 22 H 2.459155 0.000000 23 H 2.953947 2.420033 0.000000 24 H 4.224107 3.971480 3.092437 0.000000 25 H 6.477346 7.459646 6.874444 4.337503 0.000000 26 H 6.119516 6.049059 5.979517 3.025670 3.066980 27 H 6.472885 6.678401 7.345062 4.935119 3.903774 28 H 4.323991 4.271538 5.190719 3.430454 4.512094 29 H 2.818717 4.200183 2.790086 3.105748 4.966222 30 H 4.413638 5.813418 4.971180 3.374217 2.461384 26 27 28 29 30 26 H 0.000000 27 H 2.535734 0.000000 28 H 2.764269 2.412611 0.000000 29 H 5.367822 6.555806 4.926898 0.000000 30 H 3.966789 4.923139 4.258222 2.625158 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 -1.208694 -1.036316 -0.868490 2 6 0 -0.830749 0.348286 -0.887666 3 6 0 -1.951332 1.300742 -0.716146 4 6 0 -2.529466 0.926851 0.688341 5 6 0 -2.723647 -0.588611 0.933557 6 6 0 -1.504438 -1.481879 0.526954 7 6 0 1.097592 -0.843880 -0.912988 8 6 0 0.534674 0.405020 -0.611718 9 6 0 1.281533 1.512623 0.056745 10 6 0 2.730433 1.103883 0.371692 11 6 0 2.793003 -0.339556 0.893131 12 6 0 2.299113 -1.337340 -0.169271 13 1 0 -1.637825 2.357278 -0.737402 14 1 0 -1.844705 1.327614 1.459541 15 1 0 -2.942295 -0.755636 2.002774 16 1 0 -1.767240 -2.549596 0.593567 17 1 0 1.269546 2.413475 -0.588835 18 1 0 3.349655 1.194849 -0.541523 19 1 0 3.825617 -0.591082 1.194510 20 1 0 2.057215 -2.307745 0.312121 21 1 0 -2.724774 1.175908 -1.496340 22 1 0 -3.496377 1.441938 0.823422 23 1 0 -3.612195 -0.932837 0.372210 24 1 0 -0.663854 -1.312834 1.224295 25 1 0 3.117193 -1.554765 -0.887358 26 1 0 2.171398 -0.430118 1.804669 27 1 0 3.166281 1.797316 1.112791 28 1 0 0.756766 1.800889 0.990662 29 1 0 -1.786883 -1.476736 -1.666659 30 1 0 0.834339 -1.416842 -1.797284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7173841 0.6672333 0.5883576 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 416.1526192603 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_ts_opt_tsb_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000207 -0.000041 -0.000177 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.880434200695E-01 A.U. after 11 cycles NFock= 10 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 0.000128891 -0.000052340 -0.000032301 2 6 0.000053796 0.000049325 -0.000040984 3 6 0.000001422 0.000009585 0.000021755 4 6 0.000012036 0.000007533 0.000002020 5 6 0.000005238 -0.000002826 -0.000004017 6 6 0.000014138 -0.000000689 0.000004319 7 6 -0.000118261 -0.000148021 0.000072529 8 6 -0.000030997 0.000161412 -0.000048429 9 6 -0.000009573 -0.000003300 0.000015878 10 6 0.000031492 -0.000012659 -0.000026906 11 6 -0.000009233 -0.000013880 0.000012611 12 6 -0.000016265 -0.000022443 0.000019241 13 1 0.000005345 -0.000002693 -0.000011083 14 1 -0.000011733 0.000010269 0.000003955 15 1 0.000010811 0.000005324 0.000003043 16 1 -0.000005254 0.000000407 -0.000008392 17 1 0.000002415 -0.000001517 -0.000003954 18 1 0.000009920 0.000014121 0.000008174 19 1 -0.000012900 -0.000029098 0.000023616 20 1 0.000059868 -0.000036209 -0.000041472 21 1 -0.000007525 -0.000000547 0.000010145 22 1 -0.000006752 -0.000009751 -0.000010490 23 1 -0.000006763 -0.000003939 0.000013796 24 1 -0.000001205 -0.000008173 0.000002058 25 1 -0.000000932 0.000077688 -0.000028380 26 1 -0.000021713 0.000031997 -0.000012217 27 1 -0.000013375 -0.000005173 0.000014252 28 1 -0.000000103 0.000008162 -0.000003223 29 1 -0.000010893 -0.000003395 0.000008299 30 1 -0.000051894 -0.000019174 0.000036155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161412 RMS 0.000037459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224451 RMS 0.000034343 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 2 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08241 0.00223 0.00283 0.00479 0.00668 Eigenvalues --- 0.01260 0.01473 0.01598 0.01877 0.02149 Eigenvalues --- 0.02554 0.02857 0.03028 0.03058 0.03069 Eigenvalues --- 0.03081 0.03236 0.03368 0.03425 0.03473 Eigenvalues --- 0.03627 0.03753 0.03906 0.03973 0.04481 Eigenvalues --- 0.04578 0.05249 0.05545 0.05843 0.05939 Eigenvalues --- 0.06102 0.06413 0.06637 0.06837 0.06922 Eigenvalues --- 0.07308 0.07504 0.07533 0.07658 0.07824 Eigenvalues --- 0.09018 0.09269 0.09491 0.09657 0.09824 Eigenvalues --- 0.11358 0.11713 0.14259 0.15191 0.15745 Eigenvalues --- 0.16225 0.18287 0.22763 0.23828 0.24250 Eigenvalues --- 0.24441 0.25051 0.25322 0.25333 0.25353 Eigenvalues --- 0.25408 0.25456 0.25485 0.25607 0.25678 Eigenvalues --- 0.26117 0.26837 0.26916 0.26983 0.27490 Eigenvalues --- 0.27587 0.28422 0.31757 0.32012 0.34046 Eigenvalues --- 0.35345 0.36236 0.36578 0.39251 0.42132 Eigenvalues --- 0.42613 0.44728 0.58253 0.75957 Eigenvectors required to have negative eigenvalues: A5 D2 A6 D50 A34 1 0.33129 -0.28289 -0.26998 -0.25390 0.23902 D51 D55 A35 D4 D1 1 -0.21865 0.21009 -0.19579 -0.19445 -0.18650 RFO step: Lambda0=3.738859484D-07 Lambda=-2.14020027D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00172264 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71249 0.00001 0.00000 -0.00004 -0.00003 2.71245 R2 2.82402 -0.00001 0.00000 -0.00003 -0.00003 2.82400 R3 2.03998 0.00000 0.00000 0.00001 0.00001 2.04000 R4 2.79801 -0.00001 0.00000 -0.00013 -0.00013 2.79788 R5 2.63462 -0.00017 0.00000 0.00005 0.00005 2.63467 R6 2.95585 0.00001 0.00000 -0.00005 -0.00005 2.95580 R7 2.08300 0.00000 0.00000 0.00003 0.00003 2.08303 R8 2.08941 0.00000 0.00000 0.00002 0.00002 2.08943 R9 2.92417 0.00002 0.00000 0.00007 0.00007 2.92424 R10 2.09091 0.00000 0.00000 -0.00003 -0.00003 2.09088 R11 2.08597 0.00000 0.00000 0.00007 0.00007 2.08604 R12 2.95772 0.00002 0.00000 -0.00006 -0.00006 2.95766 R13 2.08635 0.00000 0.00000 0.00008 0.00008 2.08644 R14 2.08994 0.00000 0.00000 -0.00003 -0.00003 2.08991 R15 2.08172 0.00000 0.00000 0.00005 0.00005 2.08177 R16 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 R17 2.65060 0.00005 0.00000 0.00009 0.00009 2.65069 R18 2.82845 -0.00001 0.00000 0.00007 0.00007 2.82852 R19 2.05239 0.00000 0.00000 0.00004 0.00004 2.05243 R20 2.82286 -0.00002 0.00000 0.00000 0.00000 2.82286 R21 2.90648 0.00001 0.00000 0.00001 0.00001 2.90648 R22 2.09449 0.00000 0.00000 -0.00009 -0.00009 2.09440 R23 2.09639 0.00000 0.00000 0.00008 0.00008 2.09647 R24 2.90264 0.00003 0.00000 0.00005 0.00005 2.90269 R25 2.09212 0.00000 0.00000 -0.00001 -0.00001 2.09211 R26 2.08731 0.00000 0.00000 -0.00005 -0.00005 2.08726 R27 2.90809 0.00002 0.00000 0.00000 0.00000 2.90810 R28 2.08760 0.00000 0.00000 -0.00004 -0.00004 2.08756 R29 2.09197 0.00000 0.00000 -0.00001 -0.00001 2.09196 R30 2.09746 0.00000 0.00000 -0.00011 -0.00011 2.09735 R31 2.09766 0.00000 0.00000 0.00008 0.00008 2.09774 A1 1.93070 -0.00002 0.00000 -0.00001 -0.00001 1.93070 A2 2.12315 0.00001 0.00000 0.00005 0.00005 2.12321 A3 2.05192 0.00000 0.00000 -0.00005 -0.00005 2.05187 A4 2.00390 0.00007 0.00000 0.00009 0.00009 2.00399 A5 1.86971 -0.00018 0.00000 -0.00034 -0.00034 1.86937 A6 2.33520 0.00012 0.00000 0.00018 0.00018 2.33538 A7 1.80286 -0.00004 0.00000 0.00033 0.00033 1.80318 A8 1.98132 0.00003 0.00000 -0.00013 -0.00013 1.98119 A9 1.95524 0.00000 0.00000 -0.00001 -0.00001 1.95524 A10 1.93003 0.00001 0.00000 -0.00007 -0.00007 1.92996 A11 1.92629 0.00002 0.00000 -0.00008 -0.00008 1.92622 A12 1.86876 -0.00001 0.00000 -0.00004 -0.00004 1.86872 A13 2.00730 0.00002 0.00000 0.00062 0.00062 2.00792 A14 1.88654 0.00000 0.00000 0.00002 0.00002 1.88656 A15 1.89874 -0.00001 0.00000 -0.00031 -0.00031 1.89844 A16 1.89857 -0.00002 0.00000 0.00001 0.00001 1.89857 A17 1.90465 0.00000 0.00000 -0.00034 -0.00034 1.90431 A18 1.86272 0.00000 0.00000 -0.00003 -0.00003 1.86268 A19 2.00426 0.00000 0.00000 0.00067 0.00067 2.00493 A20 1.90338 -0.00001 0.00000 -0.00038 -0.00038 1.90300 A21 1.90203 0.00001 0.00000 0.00003 0.00003 1.90206 A22 1.89601 0.00000 0.00000 -0.00034 -0.00034 1.89567 A23 1.89267 0.00000 0.00000 0.00001 0.00001 1.89268 A24 1.86018 0.00000 0.00000 -0.00003 -0.00003 1.86015 A25 1.79936 0.00000 0.00000 0.00043 0.00043 1.79978 A26 1.97432 -0.00001 0.00000 -0.00024 -0.00024 1.97408 A27 1.97476 0.00001 0.00000 0.00006 0.00006 1.97482 A28 1.93010 0.00001 0.00000 -0.00015 -0.00015 1.92995 A29 1.91905 -0.00001 0.00000 -0.00005 -0.00005 1.91900 A30 1.86664 0.00000 0.00000 -0.00005 -0.00005 1.86659 A31 2.10481 -0.00003 0.00000 0.00006 0.00006 2.10487 A32 2.14997 -0.00001 0.00000 -0.00006 -0.00006 2.14991 A33 2.01000 0.00003 0.00000 -0.00016 -0.00016 2.00984 A34 1.89052 -0.00022 0.00000 -0.00035 -0.00035 1.89017 A35 2.22484 0.00015 0.00000 0.00000 0.00000 2.22484 A36 2.15996 0.00007 0.00000 0.00019 0.00018 2.16014 A37 1.94505 -0.00004 0.00000 -0.00017 -0.00017 1.94489 A38 1.91410 0.00002 0.00000 0.00045 0.00045 1.91454 A39 1.91016 0.00001 0.00000 -0.00036 -0.00036 1.90980 A40 1.92353 0.00001 0.00000 0.00029 0.00029 1.92382 A41 1.92015 0.00001 0.00000 -0.00019 -0.00019 1.91995 A42 1.84838 -0.00001 0.00000 -0.00001 -0.00001 1.84837 A43 1.93652 0.00000 0.00000 -0.00048 -0.00048 1.93604 A44 1.91363 0.00001 0.00000 0.00008 0.00008 1.91371 A45 1.92013 -0.00001 0.00000 0.00013 0.00013 1.92026 A46 1.91182 0.00000 0.00000 0.00002 0.00002 1.91184 A47 1.92422 0.00000 0.00000 0.00027 0.00027 1.92449 A48 1.85580 0.00000 0.00000 0.00002 0.00002 1.85582 A49 1.94106 0.00002 0.00000 -0.00051 -0.00051 1.94056 A50 1.92267 0.00000 0.00000 0.00025 0.00025 1.92291 A51 1.91084 -0.00001 0.00000 0.00005 0.00005 1.91089 A52 1.91847 -0.00001 0.00000 0.00013 0.00013 1.91859 A53 1.91262 0.00000 0.00000 0.00009 0.00009 1.91271 A54 1.85626 0.00000 0.00000 0.00002 0.00002 1.85628 A55 1.96807 -0.00001 0.00000 -0.00016 -0.00017 1.96791 A56 1.90583 0.00001 0.00000 0.00045 0.00045 1.90627 A57 1.91214 0.00000 0.00000 -0.00036 -0.00036 1.91178 A58 1.91495 0.00000 0.00000 0.00029 0.00029 1.91524 A59 1.91460 0.00000 0.00000 -0.00022 -0.00022 1.91439 A60 1.84413 0.00000 0.00000 0.00001 0.00001 1.84414 D1 -1.31619 -0.00001 0.00000 -0.00031 -0.00031 -1.31650 D2 1.47833 0.00002 0.00000 -0.00041 -0.00041 1.47792 D3 1.20349 -0.00003 0.00000 -0.00034 -0.00034 1.20315 D4 -2.28517 0.00000 0.00000 -0.00045 -0.00045 -2.28561 D5 1.08981 -0.00002 0.00000 -0.00053 -0.00053 1.08928 D6 -3.10835 -0.00002 0.00000 -0.00057 -0.00057 -3.10892 D7 -0.98218 -0.00002 0.00000 -0.00077 -0.00077 -0.98295 D8 -1.45804 -0.00001 0.00000 -0.00054 -0.00054 -1.45858 D9 0.62698 0.00000 0.00000 -0.00058 -0.00058 0.62640 D10 2.75315 0.00000 0.00000 -0.00078 -0.00078 2.75237 D11 1.05405 0.00000 0.00000 -0.00038 -0.00038 1.05367 D12 -3.13839 -0.00001 0.00000 -0.00032 -0.00032 -3.13871 D13 -1.01901 0.00000 0.00000 -0.00047 -0.00047 -1.01949 D14 -1.62039 0.00004 0.00000 -0.00009 -0.00009 -1.62047 D15 0.47036 0.00004 0.00000 -0.00003 -0.00003 0.47033 D16 2.58974 0.00005 0.00000 -0.00019 -0.00019 2.58955 D17 0.37881 -0.00004 0.00000 0.00042 0.00042 0.37923 D18 -2.63110 -0.00001 0.00000 0.00178 0.00178 -2.62932 D19 3.07842 -0.00004 0.00000 0.00022 0.00022 3.07864 D20 0.06850 -0.00001 0.00000 0.00158 0.00158 0.07009 D21 -0.80089 0.00003 0.00000 0.00194 0.00194 -0.79895 D22 1.32393 0.00002 0.00000 0.00238 0.00238 1.32631 D23 -2.94291 0.00002 0.00000 0.00219 0.00219 -2.94073 D24 -2.92650 0.00002 0.00000 0.00194 0.00194 -2.92457 D25 -0.80168 0.00001 0.00000 0.00237 0.00237 -0.79931 D26 1.21466 0.00001 0.00000 0.00218 0.00218 1.21684 D27 1.29214 0.00001 0.00000 0.00208 0.00208 1.29422 D28 -2.86622 0.00001 0.00000 0.00251 0.00251 -2.86371 D29 -0.84988 0.00000 0.00000 0.00232 0.00232 -0.84756 D30 0.81791 0.00000 0.00000 -0.00290 -0.00290 0.81501 D31 2.95008 -0.00001 0.00000 -0.00317 -0.00317 2.94691 D32 -1.30889 -0.00001 0.00000 -0.00340 -0.00340 -1.31229 D33 -1.30038 0.00000 0.00000 -0.00335 -0.00335 -1.30374 D34 0.83179 -0.00001 0.00000 -0.00362 -0.00362 0.82817 D35 2.85600 -0.00001 0.00000 -0.00385 -0.00385 2.85216 D36 2.95677 0.00001 0.00000 -0.00313 -0.00313 2.95364 D37 -1.19425 0.00000 0.00000 -0.00340 -0.00340 -1.19765 D38 0.82997 0.00000 0.00000 -0.00363 -0.00363 0.82634 D39 -0.88471 -0.00001 0.00000 0.00200 0.00200 -0.88271 D40 -3.00004 0.00000 0.00000 0.00211 0.00211 -2.99793 D41 1.22568 -0.00001 0.00000 0.00229 0.00229 1.22797 D42 -3.02085 0.00000 0.00000 0.00229 0.00229 -3.01857 D43 1.14700 0.00001 0.00000 0.00240 0.00240 1.14940 D44 -0.91047 0.00000 0.00000 0.00258 0.00258 -0.90789 D45 1.24716 0.00000 0.00000 0.00250 0.00250 1.24966 D46 -0.86817 0.00001 0.00000 0.00261 0.00261 -0.86556 D47 -2.92564 0.00000 0.00000 0.00279 0.00279 -2.92285 D48 -2.62656 -0.00002 0.00000 -0.00128 -0.00128 -2.62784 D49 0.38937 -0.00004 0.00000 -0.00260 -0.00260 0.38678 D50 0.73000 0.00000 0.00000 -0.00036 -0.00036 0.72964 D51 -2.53725 -0.00002 0.00000 -0.00168 -0.00168 -2.53893 D52 -0.00466 0.00004 0.00000 0.00234 0.00234 -0.00233 D53 2.12888 0.00005 0.00000 0.00292 0.00292 2.13180 D54 -2.14232 0.00006 0.00000 0.00299 0.00299 -2.13933 D55 2.93838 0.00002 0.00000 0.00150 0.00150 2.93988 D56 -1.21126 0.00003 0.00000 0.00208 0.00208 -1.20918 D57 0.80073 0.00004 0.00000 0.00215 0.00215 0.80287 D58 2.98719 -0.00004 0.00000 0.00049 0.00049 2.98768 D59 -1.16123 -0.00003 0.00000 0.00105 0.00105 -1.16018 D60 0.85939 -0.00003 0.00000 0.00109 0.00109 0.86048 D61 -0.00392 0.00001 0.00000 0.00209 0.00209 -0.00183 D62 2.13085 0.00002 0.00000 0.00265 0.00265 2.13350 D63 -2.13172 0.00003 0.00000 0.00269 0.00269 -2.12903 D64 -0.71693 0.00001 0.00000 -0.00153 -0.00153 -0.71845 D65 1.39716 0.00002 0.00000 -0.00177 -0.00177 1.39539 D66 -2.85099 0.00002 0.00000 -0.00163 -0.00163 -2.85261 D67 -2.84625 0.00000 0.00000 -0.00218 -0.00218 -2.84844 D68 -0.73217 0.00001 0.00000 -0.00242 -0.00242 -0.73459 D69 1.30287 0.00001 0.00000 -0.00228 -0.00228 1.30059 D70 1.40508 0.00000 0.00000 -0.00223 -0.00223 1.40285 D71 -2.76402 0.00000 0.00000 -0.00247 -0.00247 -2.76649 D72 -0.72898 0.00000 0.00000 -0.00232 -0.00232 -0.73131 D73 1.09236 0.00001 0.00000 0.00153 0.00153 1.09388 D74 -3.05925 0.00000 0.00000 0.00151 0.00151 -3.05774 D75 -1.02382 0.00000 0.00000 0.00171 0.00171 -1.02211 D76 -1.02279 0.00000 0.00000 0.00173 0.00173 -1.02106 D77 1.10878 0.00000 0.00000 0.00172 0.00172 1.11050 D78 -3.13897 -0.00001 0.00000 0.00191 0.00191 -3.13706 D79 -3.05914 0.00000 0.00000 0.00154 0.00154 -3.05760 D80 -0.92757 0.00000 0.00000 0.00153 0.00153 -0.92604 D81 1.10786 -0.00001 0.00000 0.00172 0.00172 1.10958 D82 -0.71125 -0.00002 0.00000 -0.00183 -0.00183 -0.71308 D83 -2.83966 -0.00003 0.00000 -0.00250 -0.00250 -2.84217 D84 1.42502 -0.00003 0.00000 -0.00256 -0.00256 1.42245 D85 -2.84526 -0.00002 0.00000 -0.00189 -0.00189 -2.84715 D86 1.30951 -0.00003 0.00000 -0.00256 -0.00256 1.30695 D87 -0.70899 -0.00003 0.00000 -0.00262 -0.00262 -0.71161 D88 1.40389 -0.00002 0.00000 -0.00204 -0.00204 1.40185 D89 -0.72452 -0.00003 0.00000 -0.00271 -0.00271 -0.72723 D90 -2.74303 -0.00003 0.00000 -0.00277 -0.00277 -2.74580 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.006857 0.001800 NO RMS Displacement 0.001723 0.001200 NO Predicted change in Energy=-8.831564D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216979 -1.071405 -0.803336 2 6 0 -0.849343 0.313415 -0.889329 3 6 0 -1.973301 1.265334 -0.738769 4 6 0 -2.524137 0.949140 0.690615 5 6 0 -2.701355 -0.555344 1.006354 6 6 0 -1.483972 -1.457939 0.615298 7 6 0 1.086007 -0.867135 -0.898688 8 6 0 0.520396 0.390303 -0.640896 9 6 0 1.271203 1.529516 -0.032698 10 6 0 2.728552 1.143475 0.271753 11 6 0 2.810134 -0.276020 0.852956 12 6 0 2.304906 -1.320701 -0.157782 13 1 0 -1.667498 2.321879 -0.811180 14 1 0 -1.830065 1.389233 1.431425 15 1 0 -2.897016 -0.676016 2.086252 16 1 0 -1.738426 -2.523345 0.732526 17 1 0 1.240553 2.403192 -0.713945 18 1 0 3.329905 1.198811 -0.656136 19 1 0 3.849400 -0.508264 1.146763 20 1 0 2.080259 -2.272278 0.367433 21 1 0 -2.759528 1.102199 -1.498872 22 1 0 -3.493139 1.461994 0.819374 23 1 0 -3.598430 -0.930244 0.479298 24 1 0 -0.631764 -1.254248 1.288862 25 1 0 3.111351 -1.561146 -0.881735 26 1 0 2.204778 -0.331603 1.778127 27 1 0 3.173564 1.870590 0.974073 28 1 0 0.761566 1.852044 0.898441 29 1 0 -1.806531 -1.549695 -1.570819 30 1 0 0.810378 -1.479127 -1.752565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435368 0.000000 3 C 2.456938 1.480575 0.000000 4 C 2.832517 2.388577 1.564141 0.000000 5 C 2.396805 2.788962 2.624954 1.547439 0.000000 6 C 1.494394 2.409222 3.080448 2.623289 1.565128 7 C 2.313993 2.267017 3.732609 4.342566 4.250943 8 C 2.276280 1.394208 2.644577 3.369629 3.739969 9 C 3.680995 2.590257 3.330936 3.906996 4.605159 10 C 4.650669 3.852070 4.810762 5.272945 5.736682 11 C 4.426463 4.095700 5.271680 5.475565 5.520694 12 C 3.589228 3.626952 5.032711 5.402926 5.196502 13 H 3.423070 2.170117 1.102291 2.207630 3.556782 14 H 3.380055 2.739544 2.178442 1.106444 2.172835 15 H 3.365795 3.745133 3.550047 2.174391 1.104094 16 H 2.176903 3.386457 4.071114 3.560513 2.207996 17 H 4.256793 2.960674 3.409428 4.273166 5.220250 18 H 5.084260 4.278366 5.304268 6.012144 6.497464 19 H 5.457857 5.186425 6.372184 6.553935 6.552429 20 H 3.699266 4.104610 5.492698 5.628715 5.120539 21 H 2.754594 2.154653 1.105677 2.207416 3.004495 22 H 3.772560 3.350904 2.185496 1.103886 2.175209 23 H 2.708577 3.313203 2.990869 2.175051 1.105930 24 H 2.180183 2.692476 3.501329 2.965450 2.202609 25 H 4.356653 4.381909 5.819202 6.366517 6.193874 26 H 4.349675 4.105974 5.132380 5.018528 4.971503 27 H 5.575965 4.699025 5.458057 5.778686 6.356168 28 H 3.918832 2.856314 3.241016 3.413835 4.218885 29 H 1.079520 2.202684 2.940155 3.445754 2.903665 30 H 2.275401 2.590957 4.038406 4.794225 4.560404 6 7 8 9 10 6 C 0.000000 7 C 3.040723 0.000000 8 C 3.001918 1.402685 0.000000 9 C 4.115310 2.555029 1.493794 0.000000 10 C 4.962936 2.847883 2.505225 1.538045 0.000000 11 C 4.460130 2.527901 2.813979 2.532321 1.536040 12 C 3.869377 1.496789 2.519010 3.034456 2.536956 13 H 4.044199 4.214174 2.923502 3.141630 4.678315 14 H 2.981985 4.361663 3.288927 3.432375 4.710225 15 H 2.184446 4.981051 4.500342 5.169949 6.184656 16 H 1.101626 3.658048 3.934198 5.105792 5.797566 17 H 4.908998 3.279186 2.139085 1.108308 2.184634 18 H 5.643427 3.059745 2.923569 2.176303 1.107098 19 H 5.443270 3.456732 3.883995 3.491529 2.179492 20 H 3.664468 2.136825 3.246419 3.907468 3.478046 21 H 3.556833 4.361954 3.464220 4.310343 5.766788 22 H 3.550269 5.417118 4.403337 4.840407 6.253862 23 H 2.183551 4.883317 4.468043 5.479588 6.661388 24 H 1.105186 2.808196 2.784957 3.621760 4.251507 25 H 4.834123 2.141017 3.252568 3.695835 2.965138 26 H 4.028360 2.950217 3.034792 2.759422 2.172408 27 H 5.735893 3.919218 3.440738 2.179197 1.104529 28 H 4.009813 3.275496 2.136448 1.109403 2.182622 29 H 2.211689 3.047035 3.169059 4.617337 5.587058 30 H 3.297160 1.086099 2.194234 3.496031 3.828224 11 12 13 14 15 11 C 0.000000 12 C 1.538898 0.000000 13 H 5.437611 5.429117 0.000000 14 H 4.963782 5.193005 2.434242 0.000000 15 H 5.852570 5.701868 4.346746 2.415044 0.000000 16 H 5.074876 4.311326 5.085691 3.975566 2.566618 17 H 3.478065 3.912742 2.910813 3.880647 5.868740 18 H 2.173164 2.765307 5.124389 5.569512 7.057635 19 H 1.104687 2.178842 6.502262 5.994818 6.813582 20 H 2.180251 1.109871 6.044922 5.461627 5.502332 21 H 6.200944 5.772128 1.775688 3.087544 4.004255 22 H 6.538583 6.505041 2.594431 1.773617 2.555667 23 H 6.452699 5.950438 3.996265 3.068165 1.771698 24 H 3.604664 3.274328 4.274530 2.905898 2.470132 25 H 2.179778 1.110079 6.157942 6.202663 6.759650 26 H 1.107017 2.176255 5.360970 4.400163 5.122682 27 H 2.180524 3.495712 5.179447 5.047492 6.676383 28 H 2.954209 3.682909 3.007308 2.686041 4.602957 29 H 5.367544 4.353507 3.947843 4.201348 3.914925 30 H 3.497889 2.191357 4.633974 5.033609 5.396876 16 17 18 19 20 16 H 0.000000 17 H 5.936107 0.000000 18 H 6.439783 2.412316 0.000000 19 H 5.954489 4.329537 2.536616 0.000000 20 H 3.844305 4.871807 3.828546 2.617052 0.000000 21 H 4.377940 4.278942 6.148230 7.298692 6.188192 22 H 4.355398 5.064066 6.985723 7.609335 6.723973 23 H 2.462055 5.995948 7.336479 7.489576 5.836187 24 H 1.773363 4.570960 5.049291 4.545053 3.039816 25 H 5.201154 4.386800 2.777772 2.401683 1.768977 26 H 4.630969 3.823513 3.087670 1.770482 2.402453 27 H 6.594896 2.620992 1.770116 2.479016 4.327434 28 H 5.041976 1.770023 3.072424 3.894539 4.362448 29 H 2.501606 5.064018 5.896940 6.360769 4.402963 30 H 3.709780 4.041805 3.836864 4.310955 2.595395 21 22 23 24 25 21 H 0.000000 22 H 2.458028 0.000000 23 H 2.957657 2.418583 0.000000 24 H 4.225125 3.973142 3.092165 0.000000 25 H 6.476224 7.460056 6.875435 4.337809 0.000000 26 H 6.118729 6.049997 5.976835 3.022685 3.067330 27 H 6.473598 6.681004 7.345024 4.933987 3.901885 28 H 4.325215 4.273279 5.189063 3.426784 4.510031 29 H 2.818851 4.198565 2.792419 3.105663 4.965937 30 H 4.412690 5.812514 4.971929 3.373518 2.461615 26 27 28 29 30 26 H 0.000000 27 H 2.536671 0.000000 28 H 2.761344 2.413254 0.000000 29 H 5.365611 6.555621 4.925870 0.000000 30 H 3.965721 4.923394 4.257571 2.624161 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 -1.207937 -1.036845 -0.868150 2 6 0 -0.830877 0.347968 -0.888103 3 6 0 -1.951948 1.299867 -0.717250 4 6 0 -2.530691 0.926492 0.687094 5 6 0 -2.722264 -0.588922 0.934862 6 6 0 -1.503095 -1.481878 0.527572 7 6 0 1.097540 -0.843650 -0.913037 8 6 0 0.534494 0.405277 -0.611896 9 6 0 1.280525 1.512572 0.057998 10 6 0 2.729818 1.104423 0.371922 11 6 0 2.792617 -0.339101 0.893182 12 6 0 2.300040 -1.336355 -0.170331 13 1 0 -1.638835 2.356532 -0.738812 14 1 0 -1.847811 1.330024 1.458492 15 1 0 -2.938374 -0.754338 2.004889 16 1 0 -1.765741 -2.549644 0.594451 17 1 0 1.267363 2.414730 -0.585651 18 1 0 3.348386 1.195434 -0.541728 19 1 0 3.824979 -0.590428 1.195506 20 1 0 2.060368 -2.308017 0.309507 21 1 0 -2.725029 1.174456 -1.497725 22 1 0 -3.498944 1.439661 0.820167 23 1 0 -3.611655 -0.935134 0.376110 24 1 0 -0.662227 -1.312682 1.224531 25 1 0 3.118232 -1.550889 -0.889226 26 1 0 2.170097 -0.430218 1.804034 27 1 0 3.166030 1.797971 1.112663 28 1 0 0.755757 1.798337 0.992734 29 1 0 -1.786045 -1.478078 -1.665940 30 1 0 0.834116 -1.416808 -1.797180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7173646 0.6672826 0.5884769 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 416.1608274361 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_ts_opt_tsb_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 -0.000010 -0.000180 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) = 0.880422541034E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 0.000084215 -0.000059016 -0.000028633 2 6 0.000046983 0.000057750 -0.000005149 3 6 -0.000003247 0.000010897 0.000011772 4 6 0.000004158 0.000009788 0.000006715 5 6 0.000001063 -0.000001430 0.000004206 6 6 0.000013373 -0.000007284 0.000008600 7 6 -0.000086994 -0.000110396 0.000044107 8 6 -0.000039841 0.000114877 -0.000024755 9 6 -0.000005586 -0.000000687 0.000012081 10 6 0.000021926 -0.000013697 -0.000020398 11 6 -0.000006194 -0.000015925 -0.000000306 12 6 -0.000014257 -0.000020025 0.000017642 13 1 -0.000000598 -0.000000354 -0.000010681 14 1 0.000002241 0.000000665 -0.000002869 15 1 -0.000007866 -0.000001740 -0.000001279 16 1 -0.000001232 0.000000433 0.000002191 17 1 0.000010557 -0.000014038 -0.000019549 18 1 0.000012687 0.000024845 0.000010441 19 1 -0.000010089 -0.000023974 0.000015991 20 1 0.000045565 -0.000026243 -0.000030716 21 1 -0.000004250 -0.000005237 0.000007272 22 1 -0.000000094 -0.000001093 0.000004132 23 1 0.000002912 0.000000095 -0.000005387 24 1 0.000002218 -0.000001013 -0.000003003 25 1 -0.000001560 0.000059906 -0.000021609 26 1 -0.000015267 0.000025855 -0.000008896 27 1 -0.000017121 -0.000011286 0.000022396 28 1 -0.000000644 0.000026201 -0.000010311 29 1 -0.000006805 -0.000004273 0.000004943 30 1 -0.000026249 -0.000013601 0.000021051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114877 RMS 0.000028291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153219 RMS 0.000025045 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 2 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09513 0.00208 0.00279 0.00481 0.00665 Eigenvalues --- 0.01266 0.01467 0.01591 0.01890 0.02138 Eigenvalues --- 0.02556 0.02889 0.03029 0.03059 0.03075 Eigenvalues --- 0.03088 0.03244 0.03373 0.03425 0.03473 Eigenvalues --- 0.03628 0.03707 0.03908 0.04031 0.04484 Eigenvalues --- 0.04638 0.05244 0.05543 0.05831 0.05937 Eigenvalues --- 0.06102 0.06397 0.06636 0.06837 0.06922 Eigenvalues --- 0.07308 0.07493 0.07527 0.07658 0.07825 Eigenvalues --- 0.08981 0.09252 0.09491 0.09641 0.09788 Eigenvalues --- 0.11354 0.11669 0.14260 0.15192 0.15745 Eigenvalues --- 0.16227 0.18279 0.22150 0.23828 0.24156 Eigenvalues --- 0.24441 0.25001 0.25320 0.25332 0.25353 Eigenvalues --- 0.25408 0.25455 0.25485 0.25607 0.25678 Eigenvalues --- 0.26112 0.26753 0.26916 0.26960 0.27477 Eigenvalues --- 0.27584 0.28422 0.31744 0.32012 0.34047 Eigenvalues --- 0.35318 0.36227 0.36568 0.39247 0.42114 Eigenvalues --- 0.42613 0.44704 0.58225 0.75825 Eigenvectors required to have negative eigenvalues: A5 D2 A6 A34 D50 1 0.34824 -0.28483 -0.28336 0.25952 -0.24847 A35 D51 D55 R5 D4 1 -0.20908 -0.20760 0.19284 0.19213 -0.19170 RFO step: Lambda0=2.372665356D-07 Lambda=-1.10427901D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00128328 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71245 0.00003 0.00000 -0.00006 -0.00006 2.71239 R2 2.82400 0.00000 0.00000 -0.00005 -0.00005 2.82394 R3 2.04000 0.00000 0.00000 0.00001 0.00001 2.04001 R4 2.79788 -0.00001 0.00000 -0.00007 -0.00007 2.79781 R5 2.63467 -0.00013 0.00000 0.00005 0.00005 2.63472 R6 2.95580 0.00001 0.00000 0.00000 0.00000 2.95580 R7 2.08303 0.00000 0.00000 0.00003 0.00003 2.08306 R8 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 R9 2.92424 0.00002 0.00000 0.00006 0.00006 2.92429 R10 2.09088 0.00000 0.00000 -0.00002 -0.00002 2.09085 R11 2.08604 0.00000 0.00000 0.00005 0.00005 2.08609 R12 2.95766 0.00002 0.00000 0.00000 0.00000 2.95766 R13 2.08644 0.00000 0.00000 0.00005 0.00005 2.08648 R14 2.08991 0.00000 0.00000 -0.00002 -0.00002 2.08989 R15 2.08177 0.00000 0.00000 0.00003 0.00003 2.08180 R16 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 R17 2.65069 0.00004 0.00000 -0.00001 -0.00001 2.65068 R18 2.82852 -0.00001 0.00000 0.00003 0.00003 2.82856 R19 2.05243 0.00000 0.00000 0.00001 0.00001 2.05244 R20 2.82286 -0.00001 0.00000 0.00004 0.00004 2.82290 R21 2.90648 0.00001 0.00000 0.00003 0.00003 2.90651 R22 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09438 R23 2.09647 0.00000 0.00000 0.00001 0.00001 2.09648 R24 2.90269 0.00002 0.00000 0.00002 0.00002 2.90271 R25 2.09211 0.00000 0.00000 0.00001 0.00001 2.09212 R26 2.08726 0.00000 0.00000 -0.00003 -0.00003 2.08723 R27 2.90810 0.00001 0.00000 -0.00002 -0.00002 2.90807 R28 2.08756 0.00000 0.00000 -0.00005 -0.00005 2.08751 R29 2.09196 0.00000 0.00000 0.00002 0.00002 2.09197 R30 2.09735 0.00000 0.00000 -0.00006 -0.00006 2.09729 R31 2.09774 0.00000 0.00000 0.00003 0.00003 2.09777 A1 1.93070 -0.00002 0.00000 0.00001 0.00001 1.93071 A2 2.12321 0.00001 0.00000 0.00002 0.00002 2.12323 A3 2.05187 0.00000 0.00000 -0.00002 -0.00002 2.05186 A4 2.00399 0.00005 0.00000 0.00002 0.00002 2.00401 A5 1.86937 -0.00013 0.00000 0.00006 0.00006 1.86943 A6 2.33538 0.00008 0.00000 -0.00001 -0.00001 2.33537 A7 1.80318 -0.00003 0.00000 0.00022 0.00022 1.80340 A8 1.98119 0.00002 0.00000 -0.00011 -0.00011 1.98108 A9 1.95524 0.00000 0.00000 0.00004 0.00004 1.95527 A10 1.92996 0.00001 0.00000 -0.00009 -0.00009 1.92987 A11 1.92622 0.00001 0.00000 -0.00002 -0.00002 1.92619 A12 1.86872 0.00000 0.00000 -0.00003 -0.00003 1.86869 A13 2.00792 0.00001 0.00000 0.00047 0.00047 2.00839 A14 1.88656 0.00000 0.00000 0.00000 0.00000 1.88655 A15 1.89844 -0.00001 0.00000 -0.00022 -0.00022 1.89821 A16 1.89857 -0.00001 0.00000 -0.00002 -0.00002 1.89856 A17 1.90431 0.00000 0.00000 -0.00023 -0.00023 1.90407 A18 1.86268 0.00000 0.00000 -0.00002 -0.00002 1.86266 A19 2.00493 0.00000 0.00000 0.00047 0.00046 2.00539 A20 1.90300 0.00000 0.00000 -0.00023 -0.00023 1.90277 A21 1.90206 0.00000 0.00000 -0.00001 -0.00001 1.90205 A22 1.89567 0.00000 0.00000 -0.00022 -0.00022 1.89545 A23 1.89268 0.00000 0.00000 -0.00002 -0.00002 1.89267 A24 1.86015 0.00000 0.00000 -0.00001 -0.00001 1.86014 A25 1.79978 0.00000 0.00000 0.00021 0.00021 1.79999 A26 1.97408 0.00000 0.00000 -0.00011 -0.00011 1.97397 A27 1.97482 0.00000 0.00000 0.00004 0.00004 1.97486 A28 1.92995 0.00001 0.00000 -0.00011 -0.00011 1.92984 A29 1.91900 0.00000 0.00000 -0.00001 -0.00001 1.91899 A30 1.86659 0.00000 0.00000 -0.00002 -0.00002 1.86657 A31 2.10487 -0.00002 0.00000 -0.00004 -0.00004 2.10483 A32 2.14991 0.00000 0.00000 0.00001 0.00001 2.14993 A33 2.00984 0.00002 0.00000 -0.00002 -0.00002 2.00982 A34 1.89017 -0.00015 0.00000 -0.00002 -0.00002 1.89015 A35 2.22484 0.00010 0.00000 -0.00012 -0.00012 2.22472 A36 2.16014 0.00005 0.00000 0.00009 0.00009 2.16023 A37 1.94489 -0.00003 0.00000 0.00003 0.00003 1.94491 A38 1.91454 0.00001 0.00000 0.00004 0.00004 1.91459 A39 1.90980 0.00000 0.00000 -0.00007 -0.00007 1.90973 A40 1.92382 0.00001 0.00000 0.00002 0.00002 1.92384 A41 1.91995 0.00000 0.00000 -0.00003 -0.00003 1.91992 A42 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 A43 1.93604 0.00000 0.00000 -0.00017 -0.00017 1.93587 A44 1.91371 0.00000 0.00000 -0.00003 -0.00003 1.91368 A45 1.92026 -0.00001 0.00000 0.00010 0.00010 1.92036 A46 1.91184 0.00000 0.00000 -0.00001 -0.00001 1.91182 A47 1.92449 0.00000 0.00000 0.00013 0.00013 1.92462 A48 1.85582 0.00000 0.00000 -0.00001 -0.00001 1.85581 A49 1.94056 0.00002 0.00000 -0.00037 -0.00037 1.94019 A50 1.92291 0.00000 0.00000 0.00020 0.00020 1.92311 A51 1.91089 -0.00001 0.00000 0.00000 0.00000 1.91089 A52 1.91859 -0.00001 0.00000 0.00019 0.00019 1.91878 A53 1.91271 0.00000 0.00000 -0.00003 -0.00003 1.91268 A54 1.85628 0.00000 0.00000 0.00003 0.00003 1.85631 A55 1.96791 -0.00001 0.00000 -0.00027 -0.00028 1.96763 A56 1.90627 0.00001 0.00000 0.00025 0.00025 1.90652 A57 1.91178 0.00000 0.00000 -0.00012 -0.00012 1.91167 A58 1.91524 0.00000 0.00000 0.00015 0.00015 1.91539 A59 1.91439 0.00000 0.00000 -0.00002 -0.00002 1.91437 A60 1.84414 0.00000 0.00000 0.00004 0.00004 1.84418 D1 -1.31650 -0.00001 0.00000 -0.00036 -0.00036 -1.31686 D2 1.47792 0.00001 0.00000 -0.00020 -0.00020 1.47772 D3 1.20315 -0.00002 0.00000 -0.00034 -0.00034 1.20281 D4 -2.28561 0.00000 0.00000 -0.00019 -0.00019 -2.28580 D5 1.08928 -0.00002 0.00000 -0.00022 -0.00022 1.08907 D6 -3.10892 -0.00001 0.00000 -0.00027 -0.00027 -3.10919 D7 -0.98295 -0.00001 0.00000 -0.00035 -0.00035 -0.98330 D8 -1.45858 -0.00001 0.00000 -0.00024 -0.00024 -1.45882 D9 0.62640 0.00000 0.00000 -0.00029 -0.00029 0.62611 D10 2.75237 0.00000 0.00000 -0.00038 -0.00038 2.75200 D11 1.05367 0.00000 0.00000 -0.00032 -0.00032 1.05335 D12 -3.13871 -0.00001 0.00000 -0.00035 -0.00035 -3.13906 D13 -1.01949 0.00000 0.00000 -0.00044 -0.00044 -1.01993 D14 -1.62047 0.00003 0.00000 -0.00055 -0.00055 -1.62103 D15 0.47033 0.00003 0.00000 -0.00058 -0.00058 0.46974 D16 2.58955 0.00003 0.00000 -0.00067 -0.00067 2.58888 D17 0.37923 -0.00003 0.00000 0.00005 0.00005 0.37929 D18 -2.62932 -0.00001 0.00000 0.00043 0.00043 -2.62889 D19 3.07864 -0.00003 0.00000 0.00027 0.00027 3.07891 D20 0.07009 -0.00001 0.00000 0.00064 0.00064 0.07072 D21 -0.79895 0.00002 0.00000 0.00147 0.00147 -0.79748 D22 1.32631 0.00001 0.00000 0.00176 0.00176 1.32807 D23 -2.94073 0.00001 0.00000 0.00162 0.00162 -2.93911 D24 -2.92457 0.00001 0.00000 0.00152 0.00152 -2.92305 D25 -0.79931 0.00001 0.00000 0.00181 0.00181 -0.79750 D26 1.21684 0.00000 0.00000 0.00167 0.00167 1.21850 D27 1.29422 0.00001 0.00000 0.00162 0.00162 1.29584 D28 -2.86371 0.00000 0.00000 0.00192 0.00192 -2.86179 D29 -0.84756 0.00000 0.00000 0.00177 0.00177 -0.84579 D30 0.81501 0.00001 0.00000 -0.00210 -0.00210 0.81291 D31 2.94691 0.00000 0.00000 -0.00224 -0.00224 2.94467 D32 -1.31229 0.00000 0.00000 -0.00239 -0.00239 -1.31467 D33 -1.30374 0.00001 0.00000 -0.00240 -0.00240 -1.30614 D34 0.82817 0.00000 0.00000 -0.00255 -0.00255 0.82562 D35 2.85216 0.00000 0.00000 -0.00269 -0.00269 2.84946 D36 2.95364 0.00001 0.00000 -0.00224 -0.00224 2.95140 D37 -1.19765 0.00001 0.00000 -0.00238 -0.00238 -1.20003 D38 0.82634 0.00000 0.00000 -0.00253 -0.00253 0.82382 D39 -0.88271 -0.00001 0.00000 0.00137 0.00137 -0.88134 D40 -2.99793 -0.00001 0.00000 0.00143 0.00143 -2.99650 D41 1.22797 -0.00001 0.00000 0.00152 0.00152 1.22949 D42 -3.01857 0.00000 0.00000 0.00152 0.00152 -3.01705 D43 1.14940 0.00000 0.00000 0.00158 0.00158 1.15097 D44 -0.90789 0.00000 0.00000 0.00167 0.00167 -0.90622 D45 1.24966 0.00000 0.00000 0.00166 0.00166 1.25132 D46 -0.86556 0.00000 0.00000 0.00171 0.00171 -0.86385 D47 -2.92285 0.00000 0.00000 0.00181 0.00181 -2.92104 D48 -2.62784 -0.00001 0.00000 -0.00031 -0.00031 -2.62815 D49 0.38678 -0.00002 0.00000 -0.00069 -0.00069 0.38609 D50 0.72964 0.00001 0.00000 -0.00004 -0.00004 0.72961 D51 -2.53893 -0.00001 0.00000 -0.00041 -0.00041 -2.53934 D52 -0.00233 0.00003 0.00000 0.00212 0.00212 -0.00020 D53 2.13180 0.00004 0.00000 0.00231 0.00231 2.13411 D54 -2.13933 0.00004 0.00000 0.00242 0.00242 -2.13691 D55 2.93988 0.00002 0.00000 0.00187 0.00187 2.94175 D56 -1.20918 0.00002 0.00000 0.00205 0.00205 -1.20713 D57 0.80287 0.00003 0.00000 0.00217 0.00217 0.80504 D58 2.98768 -0.00004 0.00000 -0.00114 -0.00114 2.98654 D59 -1.16018 -0.00003 0.00000 -0.00106 -0.00106 -1.16124 D60 0.86048 -0.00003 0.00000 -0.00107 -0.00107 0.85940 D61 -0.00183 0.00000 0.00000 -0.00070 -0.00070 -0.00254 D62 2.13350 0.00000 0.00000 -0.00063 -0.00063 2.13287 D63 -2.12903 0.00001 0.00000 -0.00064 -0.00064 -2.12967 D64 -0.71845 0.00002 0.00000 0.00058 0.00058 -0.71788 D65 1.39539 0.00002 0.00000 0.00043 0.00043 1.39582 D66 -2.85261 0.00002 0.00000 0.00046 0.00046 -2.85215 D67 -2.84844 0.00001 0.00000 0.00049 0.00049 -2.84795 D68 -0.73459 0.00002 0.00000 0.00034 0.00034 -0.73425 D69 1.30059 0.00002 0.00000 0.00037 0.00037 1.30096 D70 1.40285 0.00001 0.00000 0.00049 0.00049 1.40334 D71 -2.76649 0.00001 0.00000 0.00034 0.00034 -2.76614 D72 -0.73131 0.00001 0.00000 0.00037 0.00037 -0.73094 D73 1.09388 0.00000 0.00000 0.00087 0.00087 1.09475 D74 -3.05774 0.00000 0.00000 0.00099 0.00099 -3.05675 D75 -1.02211 0.00000 0.00000 0.00115 0.00115 -1.02097 D76 -1.02106 0.00000 0.00000 0.00103 0.00103 -1.02004 D77 1.11050 -0.00001 0.00000 0.00115 0.00115 1.11165 D78 -3.13706 -0.00001 0.00000 0.00130 0.00130 -3.13576 D79 -3.05760 0.00000 0.00000 0.00097 0.00097 -3.05664 D80 -0.92604 -0.00001 0.00000 0.00109 0.00109 -0.92495 D81 1.10958 -0.00001 0.00000 0.00124 0.00124 1.11083 D82 -0.71308 -0.00001 0.00000 -0.00216 -0.00216 -0.71525 D83 -2.84217 -0.00002 0.00000 -0.00240 -0.00240 -2.84456 D84 1.42245 -0.00002 0.00000 -0.00251 -0.00251 1.41994 D85 -2.84715 -0.00002 0.00000 -0.00229 -0.00229 -2.84944 D86 1.30695 -0.00002 0.00000 -0.00253 -0.00253 1.30442 D87 -0.71161 -0.00003 0.00000 -0.00264 -0.00265 -0.71426 D88 1.40185 -0.00001 0.00000 -0.00242 -0.00242 1.39943 D89 -0.72723 -0.00002 0.00000 -0.00265 -0.00265 -0.72989 D90 -2.74580 -0.00002 0.00000 -0.00277 -0.00277 -2.74857 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005656 0.001800 NO RMS Displacement 0.001283 0.001200 NO Predicted change in Energy=-4.335057D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217023 -1.071431 -0.803251 2 6 0 -0.849316 0.313319 -0.889521 3 6 0 -1.973155 1.265338 -0.739065 4 6 0 -2.524464 0.949367 0.690185 5 6 0 -2.700403 -0.554992 1.007383 6 6 0 -1.483461 -1.457821 0.615497 7 6 0 1.086029 -0.867249 -0.899203 8 6 0 0.520506 0.390224 -0.641403 9 6 0 1.271251 1.529431 -0.033063 10 6 0 2.728304 1.143098 0.272508 11 6 0 2.808936 -0.276565 0.853460 12 6 0 2.305340 -1.320561 -0.158782 13 1 0 -1.667094 2.321831 -0.811359 14 1 0 -1.831494 1.390948 1.431124 15 1 0 -2.894251 -0.674676 2.087742 16 1 0 -1.738207 -2.523167 0.732771 17 1 0 1.241271 2.402941 -0.714541 18 1 0 3.330368 1.198404 -0.654925 19 1 0 3.847600 -0.509014 1.149135 20 1 0 2.081995 -2.273242 0.364918 21 1 0 -2.759262 1.102452 -1.499348 22 1 0 -3.494201 1.461174 0.817792 23 1 0 -3.598214 -0.930709 0.482184 24 1 0 -0.630853 -1.254482 1.288661 25 1 0 3.112191 -1.558709 -0.883064 26 1 0 2.201785 -0.332492 1.777443 27 1 0 3.172972 1.869996 0.975244 28 1 0 0.761068 1.852313 0.897659 29 1 0 -1.806923 -1.549767 -1.570447 30 1 0 0.810173 -1.479344 -1.752937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435334 0.000000 3 C 2.456898 1.480538 0.000000 4 C 2.832556 2.388754 1.564140 0.000000 5 C 2.396982 2.789037 2.625370 1.547470 0.000000 6 C 1.494367 2.409181 3.080622 2.623703 1.565127 7 C 2.314076 2.267024 3.732584 4.343030 4.250840 8 C 2.276321 1.394235 2.644563 3.370105 3.739811 9 C 3.680921 2.590223 3.330819 3.907302 4.604496 10 C 4.650484 3.852040 4.810607 5.272907 5.735365 11 C 4.425477 4.094967 5.270863 5.474917 5.518517 12 C 3.589491 3.627037 5.032804 5.403732 5.196489 13 H 3.422990 2.170021 1.102305 2.207572 3.556917 14 H 3.381319 2.740684 2.178432 1.106433 2.172842 15 H 3.365761 3.744594 3.550058 2.174264 1.104118 16 H 2.176817 3.386386 4.071151 3.560689 2.207928 17 H 4.257034 2.961029 3.409880 4.273978 5.220266 18 H 5.084577 4.278805 5.304614 6.012520 6.496758 19 H 5.456971 5.185882 6.371407 6.552916 6.549699 20 H 3.700336 4.105667 5.494049 5.631205 5.122156 21 H 2.754781 2.154649 1.105679 2.207400 3.005708 22 H 3.771924 3.350806 2.185346 1.103912 2.175082 23 H 2.709652 3.314456 2.992472 2.175060 1.105920 24 H 2.180183 2.692620 3.501848 2.966629 2.202599 25 H 4.357282 4.381561 5.818654 6.366902 6.194150 26 H 4.346753 4.103534 5.129913 5.016246 4.967288 27 H 5.575581 4.698872 5.457755 5.778373 6.354379 28 H 3.918447 2.855846 3.240275 3.413661 4.217694 29 H 1.079526 2.202672 2.940009 3.445431 2.903978 30 H 2.275482 2.590952 4.038333 4.794505 4.560476 6 7 8 9 10 6 C 0.000000 7 C 3.040620 0.000000 8 C 3.001824 1.402682 0.000000 9 C 4.114941 2.555109 1.493817 0.000000 10 C 4.961993 2.848064 2.505279 1.538061 0.000000 11 C 4.458325 2.527675 2.813562 2.532196 1.536049 12 C 3.869542 1.496807 2.518995 3.034402 2.536636 13 H 4.044182 4.213981 2.923283 3.141259 4.678001 14 H 2.983598 4.363694 3.290702 3.433664 4.711218 15 H 2.184296 4.980115 4.499201 5.167911 6.181626 16 H 1.101640 3.658102 3.934207 5.105574 5.796814 17 H 4.909037 3.279077 2.139131 1.108300 2.184659 18 H 5.642912 3.060009 2.923810 2.176294 1.107101 19 H 5.441067 3.456920 3.883839 3.491479 2.179627 20 H 3.666085 2.136998 3.247303 3.908454 3.478165 21 H 3.557419 4.361899 3.464133 4.310143 5.766671 22 H 3.550286 5.417392 4.403869 4.841296 6.254445 23 H 2.183529 4.884095 4.468911 5.479914 6.661040 24 H 1.105186 2.807914 2.784929 3.621481 4.250281 25 H 4.834861 2.140960 3.251703 3.694343 2.963524 26 H 4.024614 2.948780 3.033122 2.758729 2.172422 27 H 5.734645 3.919361 3.440763 2.179269 1.104513 28 H 4.009303 3.275719 2.136419 1.109407 2.182617 29 H 2.211659 3.047224 3.169167 4.617377 5.587154 30 H 3.297074 1.086103 2.194242 3.496181 3.828688 11 12 13 14 15 11 C 0.000000 12 C 1.538886 0.000000 13 H 5.436738 5.428913 0.000000 14 H 4.964664 5.195525 2.433578 0.000000 15 H 5.848785 5.700857 4.346235 2.414002 0.000000 16 H 5.073292 4.311774 5.085607 3.977021 2.566964 17 H 3.477923 3.912233 2.911106 3.881996 5.867457 18 H 2.173165 2.764421 5.124567 5.570772 7.055249 19 H 1.104663 2.178950 6.501467 5.995122 6.808890 20 H 2.180329 1.109840 6.045989 5.466121 5.503322 21 H 6.200179 5.772200 1.775682 3.087337 4.005448 22 H 6.538390 6.505876 2.594839 1.773613 2.556280 23 H 6.451148 5.951030 3.997686 3.067878 1.771703 24 H 3.602481 3.274246 4.274797 2.908631 2.469347 25 H 2.179764 1.110094 6.156728 6.204512 6.759034 26 H 1.107025 2.176228 5.358689 4.399719 5.116929 27 H 2.180614 3.495491 5.179029 5.047969 6.672646 28 H 2.954291 3.683473 3.006187 2.686786 4.600362 29 H 5.366798 4.353853 3.947790 4.202124 3.915407 30 H 3.497862 2.191362 4.633826 5.035397 5.396393 16 17 18 19 20 16 H 0.000000 17 H 5.936206 0.000000 18 H 6.439429 2.412217 0.000000 19 H 5.952429 4.329633 2.537210 0.000000 20 H 3.846001 4.872241 3.827641 2.616268 0.000000 21 H 4.378358 4.279189 6.148646 7.298076 6.189391 22 H 4.354964 5.065538 6.986608 7.608776 6.726434 23 H 2.461370 5.997165 7.336988 7.487509 5.837886 24 H 1.773361 4.571040 5.048311 4.542216 3.041499 25 H 5.202640 4.384451 2.775125 2.402607 1.768988 26 H 4.627519 3.822978 3.087677 1.770490 2.403349 27 H 6.593812 2.621234 1.770101 2.478922 4.327719 28 H 5.041666 1.770021 3.072364 3.894328 4.364501 29 H 2.501407 5.064382 5.897660 6.360262 4.403718 30 H 3.709791 4.041812 3.837623 4.311557 2.594824 21 22 23 24 25 21 H 0.000000 22 H 2.457225 0.000000 23 H 2.960414 2.417551 0.000000 24 H 4.225903 3.974326 3.092000 0.000000 25 H 6.475766 7.460364 6.876614 4.338124 0.000000 26 H 6.116241 6.048341 5.972901 3.018743 3.067693 27 H 6.473340 6.681551 7.344114 4.932512 3.900387 28 H 4.324426 4.273955 5.188561 3.426733 4.509304 29 H 2.818913 4.197185 2.793788 3.105613 4.966917 30 H 4.412577 5.812308 4.972991 3.373194 2.462167 26 27 28 29 30 26 H 0.000000 27 H 2.537259 0.000000 28 H 2.760989 2.413216 0.000000 29 H 5.362823 6.555508 4.925473 0.000000 30 H 3.964270 4.923806 4.257700 2.624396 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 -1.207756 -1.037032 -0.868158 2 6 0 -0.830872 0.347792 -0.888303 3 6 0 -1.952006 1.299583 -0.717588 4 6 0 -2.531252 0.926274 0.686566 5 6 0 -2.721314 -0.589131 0.935740 6 6 0 -1.502380 -1.482043 0.527655 7 6 0 1.097766 -0.843478 -0.913471 8 6 0 0.534559 0.405367 -0.612305 9 6 0 1.280275 1.512758 0.057829 10 6 0 2.729301 1.104522 0.372942 11 6 0 2.791380 -0.339164 0.893870 12 6 0 2.300724 -1.335722 -0.171165 13 1 0 -1.638828 2.356247 -0.738962 14 1 0 -1.849598 1.331386 1.458204 15 1 0 -2.935661 -0.753676 2.006281 16 1 0 -1.765128 -2.549800 0.594512 17 1 0 1.267668 2.414780 -0.586009 18 1 0 3.348621 1.195631 -0.540192 19 1 0 3.823128 -0.590596 1.198103 20 1 0 2.062518 -2.308496 0.307077 21 1 0 -2.724882 1.174320 -1.498290 22 1 0 -3.500327 1.438268 0.818382 23 1 0 -3.611375 -0.936373 0.378717 24 1 0 -0.661188 -1.313060 1.224274 25 1 0 3.119433 -1.547772 -0.890232 26 1 0 2.167035 -0.430715 1.803438 27 1 0 3.164980 1.797885 1.114143 28 1 0 0.754851 1.798763 0.992128 29 1 0 -1.786080 -1.478393 -1.665729 30 1 0 0.834280 -1.416753 -1.797523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7170263 0.6673558 0.5885979 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 416.1644192850 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_ts_opt_tsb_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000029 -0.000080 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) = 0.880415769538E-01 A.U. after 11 cycles NFock= 10 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 0.000051209 -0.000038506 -0.000031620 2 6 0.000039199 0.000036949 -0.000010107 3 6 -0.000010325 0.000009816 0.000008564 4 6 0.000003012 0.000009375 0.000009998 5 6 0.000000427 0.000000445 0.000001400 6 6 0.000021015 -0.000008692 0.000012139 7 6 -0.000060765 -0.000078224 0.000031599 8 6 -0.000025565 0.000082805 -0.000005407 9 6 -0.000005436 -0.000002205 0.000013006 10 6 0.000019498 -0.000015672 -0.000025184 11 6 -0.000010343 -0.000014845 -0.000000941 12 6 -0.000013468 -0.000014290 0.000015483 13 1 -0.000005387 0.000000939 -0.000013075 14 1 0.000012123 -0.000005736 -0.000008141 15 1 -0.000018848 -0.000005361 -0.000003740 16 1 0.000001821 0.000000304 0.000007577 17 1 0.000010476 -0.000016220 -0.000022214 18 1 0.000017778 0.000029365 0.000014086 19 1 -0.000006942 -0.000022290 0.000006730 20 1 0.000038370 -0.000022687 -0.000027590 21 1 -0.000003249 -0.000011148 0.000007035 22 1 0.000004164 0.000004467 0.000013846 23 1 0.000008671 0.000001377 -0.000016635 24 1 0.000003015 0.000004067 -0.000005525 25 1 -0.000000492 0.000051449 -0.000017767 26 1 -0.000006679 0.000023263 -0.000003504 27 1 -0.000022492 -0.000012325 0.000027129 28 1 0.000000253 0.000029396 -0.000010992 29 1 -0.000008461 -0.000000840 0.000005437 30 1 -0.000032577 -0.000014977 0.000028413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082805 RMS 0.000022475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119692 RMS 0.000019757 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 2 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10751 0.00170 0.00267 0.00483 0.00611 Eigenvalues --- 0.01266 0.01447 0.01578 0.01892 0.02114 Eigenvalues --- 0.02555 0.02913 0.03029 0.03059 0.03076 Eigenvalues --- 0.03099 0.03250 0.03378 0.03425 0.03469 Eigenvalues --- 0.03627 0.03674 0.03909 0.04033 0.04485 Eigenvalues --- 0.04602 0.05235 0.05529 0.05822 0.05931 Eigenvalues --- 0.06101 0.06368 0.06636 0.06837 0.06922 Eigenvalues --- 0.07305 0.07458 0.07523 0.07658 0.07824 Eigenvalues --- 0.08886 0.09237 0.09491 0.09601 0.09742 Eigenvalues --- 0.11349 0.11619 0.14259 0.15190 0.15745 Eigenvalues --- 0.16228 0.18254 0.21272 0.23828 0.24087 Eigenvalues --- 0.24440 0.24965 0.25319 0.25332 0.25353 Eigenvalues --- 0.25408 0.25455 0.25485 0.25607 0.25678 Eigenvalues --- 0.26107 0.26672 0.26916 0.26950 0.27468 Eigenvalues --- 0.27583 0.28422 0.31730 0.32012 0.34047 Eigenvalues --- 0.35287 0.36216 0.36556 0.39241 0.42096 Eigenvalues --- 0.42613 0.44678 0.58196 0.75667 Eigenvectors required to have negative eigenvalues: A5 A6 D2 A34 D50 1 0.36496 -0.29649 -0.28712 0.27849 -0.24090 A35 R5 D51 D4 D1 1 -0.22213 0.20393 -0.20109 -0.18917 -0.18017 RFO step: Lambda0=1.020760731D-07 Lambda=-1.40429747D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00223465 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71239 0.00001 0.00000 -0.00005 -0.00005 2.71233 R2 2.82394 -0.00001 0.00000 -0.00009 -0.00009 2.82386 R3 2.04001 0.00000 0.00000 0.00001 0.00001 2.04002 R4 2.79781 -0.00001 0.00000 -0.00008 -0.00008 2.79773 R5 2.63472 -0.00009 0.00000 -0.00001 -0.00001 2.63471 R6 2.95580 0.00001 0.00000 -0.00002 -0.00002 2.95577 R7 2.08306 0.00000 0.00000 0.00005 0.00005 2.08310 R8 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 R9 2.92429 0.00002 0.00000 0.00006 0.00006 2.92435 R10 2.09085 0.00000 0.00000 -0.00003 -0.00003 2.09083 R11 2.08609 0.00000 0.00000 0.00006 0.00006 2.08616 R12 2.95766 0.00001 0.00000 -0.00003 -0.00003 2.95763 R13 2.08648 0.00000 0.00000 0.00006 0.00006 2.08654 R14 2.08989 0.00000 0.00000 -0.00002 -0.00002 2.08987 R15 2.08180 0.00000 0.00000 0.00003 0.00003 2.08183 R16 2.08850 0.00000 0.00000 0.00001 0.00001 2.08851 R17 2.65068 0.00003 0.00000 0.00004 0.00004 2.65072 R18 2.82856 0.00000 0.00000 0.00002 0.00002 2.82857 R19 2.05244 -0.00001 0.00000 -0.00003 -0.00003 2.05240 R20 2.82290 -0.00001 0.00000 0.00006 0.00006 2.82296 R21 2.90651 0.00001 0.00000 0.00007 0.00007 2.90658 R22 2.09438 0.00000 0.00000 0.00004 0.00004 2.09442 R23 2.09648 0.00000 0.00000 -0.00004 -0.00004 2.09643 R24 2.90271 0.00001 0.00000 0.00000 0.00000 2.90272 R25 2.09212 0.00000 0.00000 0.00001 0.00001 2.09212 R26 2.08723 0.00000 0.00000 -0.00002 -0.00002 2.08721 R27 2.90807 0.00001 0.00000 -0.00006 -0.00006 2.90801 R28 2.08751 0.00000 0.00000 -0.00006 -0.00006 2.08745 R29 2.09197 0.00000 0.00000 0.00004 0.00004 2.09201 R30 2.09729 0.00000 0.00000 -0.00005 -0.00005 2.09724 R31 2.09777 0.00000 0.00000 0.00002 0.00002 2.09779 A1 1.93071 -0.00001 0.00000 -0.00002 -0.00002 1.93069 A2 2.12323 0.00000 0.00000 -0.00001 -0.00001 2.12321 A3 2.05186 0.00000 0.00000 0.00002 0.00002 2.05188 A4 2.00401 0.00004 0.00000 0.00004 0.00004 2.00405 A5 1.86943 -0.00010 0.00000 0.00011 0.00011 1.86954 A6 2.33537 0.00006 0.00000 0.00010 0.00010 2.33547 A7 1.80340 -0.00003 0.00000 0.00034 0.00034 1.80374 A8 1.98108 0.00002 0.00000 -0.00020 -0.00020 1.98088 A9 1.95527 0.00000 0.00000 0.00006 0.00006 1.95533 A10 1.92987 0.00001 0.00000 -0.00017 -0.00017 1.92970 A11 1.92619 0.00001 0.00000 0.00001 0.00001 1.92621 A12 1.86869 0.00000 0.00000 -0.00004 -0.00004 1.86865 A13 2.00839 0.00001 0.00000 0.00060 0.00060 2.00898 A14 1.88655 0.00000 0.00000 -0.00001 -0.00001 1.88655 A15 1.89821 0.00000 0.00000 -0.00028 -0.00028 1.89793 A16 1.89856 -0.00001 0.00000 -0.00001 -0.00001 1.89855 A17 1.90407 0.00000 0.00000 -0.00031 -0.00031 1.90377 A18 1.86266 0.00000 0.00000 -0.00003 -0.00003 1.86263 A19 2.00539 0.00000 0.00000 0.00055 0.00055 2.00595 A20 1.90277 0.00000 0.00000 -0.00028 -0.00028 1.90249 A21 1.90205 0.00000 0.00000 -0.00001 -0.00001 1.90203 A22 1.89545 0.00000 0.00000 -0.00027 -0.00027 1.89518 A23 1.89267 0.00000 0.00000 -0.00001 -0.00001 1.89266 A24 1.86014 0.00000 0.00000 -0.00002 -0.00002 1.86012 A25 1.79999 -0.00001 0.00000 0.00022 0.00021 1.80021 A26 1.97397 0.00000 0.00000 -0.00009 -0.00009 1.97388 A27 1.97486 0.00001 0.00000 0.00002 0.00002 1.97488 A28 1.92984 0.00001 0.00000 -0.00010 -0.00010 1.92975 A29 1.91899 0.00000 0.00000 -0.00003 -0.00003 1.91896 A30 1.86657 0.00000 0.00000 -0.00002 -0.00002 1.86655 A31 2.10483 -0.00002 0.00000 -0.00019 -0.00019 2.10464 A32 2.14993 0.00000 0.00000 0.00009 0.00009 2.15001 A33 2.00982 0.00002 0.00000 0.00012 0.00012 2.00994 A34 1.89015 -0.00012 0.00000 -0.00003 -0.00003 1.89012 A35 2.22472 0.00008 0.00000 -0.00009 -0.00009 2.22463 A36 2.16023 0.00004 0.00000 0.00013 0.00013 2.16036 A37 1.94491 -0.00002 0.00000 0.00021 0.00020 1.94512 A38 1.91459 0.00001 0.00000 -0.00021 -0.00021 1.91437 A39 1.90973 0.00000 0.00000 0.00009 0.00010 1.90983 A40 1.92384 0.00001 0.00000 -0.00017 -0.00016 1.92368 A41 1.91992 0.00000 0.00000 0.00007 0.00007 1.92000 A42 1.84837 0.00000 0.00000 -0.00001 -0.00001 1.84837 A43 1.93587 0.00000 0.00000 0.00003 0.00003 1.93590 A44 1.91368 0.00000 0.00000 -0.00010 -0.00010 1.91357 A45 1.92036 -0.00001 0.00000 0.00008 0.00008 1.92044 A46 1.91182 0.00000 0.00000 -0.00001 -0.00001 1.91181 A47 1.92462 0.00000 0.00000 0.00004 0.00004 1.92465 A48 1.85581 0.00000 0.00000 -0.00003 -0.00003 1.85578 A49 1.94019 0.00001 0.00000 -0.00041 -0.00041 1.93978 A50 1.92311 0.00000 0.00000 0.00023 0.00023 1.92335 A51 1.91089 -0.00001 0.00000 -0.00004 -0.00004 1.91086 A52 1.91878 -0.00001 0.00000 0.00029 0.00029 1.91907 A53 1.91268 0.00000 0.00000 -0.00011 -0.00011 1.91257 A54 1.85631 0.00000 0.00000 0.00005 0.00005 1.85636 A55 1.96763 -0.00001 0.00000 -0.00047 -0.00047 1.96716 A56 1.90652 0.00001 0.00000 0.00026 0.00026 1.90678 A57 1.91167 0.00000 0.00000 -0.00003 -0.00003 1.91164 A58 1.91539 0.00000 0.00000 0.00014 0.00014 1.91553 A59 1.91437 0.00000 0.00000 0.00009 0.00009 1.91446 A60 1.84418 0.00000 0.00000 0.00005 0.00005 1.84422 D1 -1.31686 -0.00001 0.00000 -0.00042 -0.00042 -1.31728 D2 1.47772 0.00000 0.00000 0.00015 0.00015 1.47787 D3 1.20281 -0.00002 0.00000 -0.00042 -0.00042 1.20239 D4 -2.28580 0.00000 0.00000 0.00015 0.00015 -2.28565 D5 1.08907 -0.00001 0.00000 -0.00010 -0.00010 1.08896 D6 -3.10919 -0.00001 0.00000 -0.00013 -0.00013 -3.10932 D7 -0.98330 -0.00001 0.00000 -0.00021 -0.00021 -0.98351 D8 -1.45882 0.00000 0.00000 -0.00009 -0.00009 -1.45891 D9 0.62611 0.00000 0.00000 -0.00012 -0.00012 0.62599 D10 2.75200 0.00000 0.00000 -0.00020 -0.00020 2.75180 D11 1.05335 0.00000 0.00000 -0.00058 -0.00058 1.05277 D12 -3.13906 0.00000 0.00000 -0.00067 -0.00067 -3.13973 D13 -1.01993 0.00001 0.00000 -0.00082 -0.00082 -1.02075 D14 -1.62103 0.00002 0.00000 -0.00135 -0.00135 -1.62238 D15 0.46974 0.00002 0.00000 -0.00144 -0.00144 0.46831 D16 2.58888 0.00003 0.00000 -0.00159 -0.00159 2.58728 D17 0.37929 -0.00003 0.00000 -0.00034 -0.00034 0.37895 D18 -2.62889 -0.00002 0.00000 -0.00038 -0.00038 -2.62927 D19 3.07891 -0.00003 0.00000 0.00037 0.00037 3.07928 D20 0.07072 -0.00002 0.00000 0.00034 0.00034 0.07106 D21 -0.79748 0.00001 0.00000 0.00198 0.00198 -0.79551 D22 1.32807 0.00001 0.00000 0.00236 0.00236 1.33043 D23 -2.93911 0.00001 0.00000 0.00218 0.00218 -2.93693 D24 -2.92305 0.00001 0.00000 0.00210 0.00210 -2.92095 D25 -0.79750 0.00000 0.00000 0.00248 0.00248 -0.79501 D26 1.21850 0.00000 0.00000 0.00230 0.00230 1.22080 D27 1.29584 0.00000 0.00000 0.00224 0.00224 1.29808 D28 -2.86179 0.00000 0.00000 0.00263 0.00263 -2.85916 D29 -0.84579 0.00000 0.00000 0.00244 0.00244 -0.84334 D30 0.81291 0.00001 0.00000 -0.00262 -0.00262 0.81029 D31 2.94467 0.00001 0.00000 -0.00280 -0.00280 2.94187 D32 -1.31467 0.00001 0.00000 -0.00298 -0.00298 -1.31765 D33 -1.30614 0.00001 0.00000 -0.00301 -0.00301 -1.30915 D34 0.82562 0.00001 0.00000 -0.00319 -0.00319 0.82243 D35 2.84946 0.00001 0.00000 -0.00337 -0.00337 2.84609 D36 2.95140 0.00001 0.00000 -0.00280 -0.00280 2.94860 D37 -1.20003 0.00001 0.00000 -0.00298 -0.00298 -1.20301 D38 0.82382 0.00001 0.00000 -0.00317 -0.00317 0.82065 D39 -0.88134 -0.00001 0.00000 0.00155 0.00155 -0.87979 D40 -2.99650 -0.00001 0.00000 0.00158 0.00158 -2.99492 D41 1.22949 -0.00001 0.00000 0.00168 0.00168 1.23117 D42 -3.01705 -0.00001 0.00000 0.00173 0.00173 -3.01531 D43 1.15097 -0.00001 0.00000 0.00177 0.00177 1.15274 D44 -0.90622 -0.00001 0.00000 0.00186 0.00186 -0.90435 D45 1.25132 -0.00001 0.00000 0.00190 0.00190 1.25322 D46 -0.86385 0.00000 0.00000 0.00194 0.00194 -0.86191 D47 -2.92104 -0.00001 0.00000 0.00204 0.00204 -2.91900 D48 -2.62815 -0.00001 0.00000 0.00026 0.00026 -2.62789 D49 0.38609 -0.00002 0.00000 0.00027 0.00027 0.38636 D50 0.72961 0.00000 0.00000 0.00019 0.00018 0.72979 D51 -2.53934 -0.00001 0.00000 0.00020 0.00020 -2.53914 D52 -0.00020 0.00003 0.00000 0.00322 0.00322 0.00302 D53 2.13411 0.00003 0.00000 0.00327 0.00327 2.13738 D54 -2.13691 0.00004 0.00000 0.00345 0.00345 -2.13345 D55 2.94175 0.00002 0.00000 0.00329 0.00329 2.94504 D56 -1.20713 0.00002 0.00000 0.00334 0.00334 -1.20379 D57 0.80504 0.00003 0.00000 0.00352 0.00352 0.80856 D58 2.98654 -0.00003 0.00000 -0.00320 -0.00320 2.98333 D59 -1.16124 -0.00003 0.00000 -0.00342 -0.00342 -1.16466 D60 0.85940 -0.00002 0.00000 -0.00350 -0.00350 0.85591 D61 -0.00254 0.00000 0.00000 -0.00323 -0.00323 -0.00577 D62 2.13287 0.00000 0.00000 -0.00345 -0.00345 2.12942 D63 -2.12967 0.00000 0.00000 -0.00352 -0.00352 -2.13319 D64 -0.71788 0.00002 0.00000 0.00262 0.00263 -0.71525 D65 1.39582 0.00002 0.00000 0.00256 0.00256 1.39838 D66 -2.85215 0.00002 0.00000 0.00251 0.00251 -2.84965 D67 -2.84795 0.00001 0.00000 0.00287 0.00287 -2.84508 D68 -0.73425 0.00002 0.00000 0.00281 0.00281 -0.73144 D69 1.30096 0.00002 0.00000 0.00275 0.00275 1.30371 D70 1.40334 0.00001 0.00000 0.00293 0.00293 1.40628 D71 -2.76614 0.00002 0.00000 0.00287 0.00287 -2.76327 D72 -0.73094 0.00001 0.00000 0.00281 0.00281 -0.72812 D73 1.09475 0.00000 0.00000 0.00071 0.00071 1.09546 D74 -3.05675 0.00000 0.00000 0.00096 0.00096 -3.05578 D75 -1.02097 0.00000 0.00000 0.00114 0.00114 -1.01983 D76 -1.02004 -0.00001 0.00000 0.00083 0.00083 -1.01921 D77 1.11165 -0.00001 0.00000 0.00108 0.00108 1.11273 D78 -3.13576 -0.00001 0.00000 0.00125 0.00125 -3.13451 D79 -3.05664 -0.00001 0.00000 0.00085 0.00085 -3.05578 D80 -0.92495 -0.00001 0.00000 0.00111 0.00111 -0.92384 D81 1.11083 -0.00001 0.00000 0.00128 0.00128 1.11211 D82 -0.71525 -0.00001 0.00000 -0.00357 -0.00357 -0.71882 D83 -2.84456 -0.00002 0.00000 -0.00368 -0.00368 -2.84824 D84 1.41994 -0.00002 0.00000 -0.00387 -0.00387 1.41607 D85 -2.84944 -0.00001 0.00000 -0.00379 -0.00379 -2.85323 D86 1.30442 -0.00002 0.00000 -0.00390 -0.00390 1.30052 D87 -0.71426 -0.00002 0.00000 -0.00409 -0.00409 -0.71835 D88 1.39943 -0.00001 0.00000 -0.00395 -0.00395 1.39547 D89 -0.72989 -0.00002 0.00000 -0.00407 -0.00407 -0.73395 D90 -2.74857 -0.00002 0.00000 -0.00425 -0.00425 -2.75283 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.010650 0.001800 NO RMS Displacement 0.002235 0.001200 NO Predicted change in Energy=-6.511121D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216978 -1.071375 -0.803002 2 6 0 -0.849272 0.313334 -0.889454 3 6 0 -1.972993 1.265397 -0.738823 4 6 0 -2.524912 0.949350 0.690162 5 6 0 -2.699065 -0.554924 1.008894 6 6 0 -1.482522 -1.457769 0.615864 7 6 0 1.086019 -0.867279 -0.900321 8 6 0 0.520737 0.390302 -0.642419 9 6 0 1.271860 1.529786 -0.034994 10 6 0 2.728000 1.142537 0.273934 11 6 0 2.806527 -0.277451 0.854384 12 6 0 2.305711 -1.320320 -0.160346 13 1 0 -1.666573 2.321845 -0.810634 14 1 0 -1.833424 1.392759 1.431374 15 1 0 -2.890685 -0.673605 2.089794 16 1 0 -1.737366 -2.523105 0.733163 17 1 0 1.244182 2.401828 -0.718481 18 1 0 3.332243 1.197955 -0.652079 19 1 0 3.844071 -0.510423 1.153439 20 1 0 2.083962 -2.274599 0.361059 21 1 0 -2.758923 1.103082 -1.499408 22 1 0 -3.495653 1.459672 0.816380 23 1 0 -3.597714 -0.931690 0.485909 24 1 0 -0.629407 -1.254688 1.288469 25 1 0 3.113377 -1.555208 -0.884796 26 1 0 2.196149 -0.333807 1.776237 27 1 0 3.171445 1.868876 0.978002 28 1 0 0.760403 1.855366 0.894062 29 1 0 -1.807388 -1.549650 -1.569850 30 1 0 0.809659 -1.479581 -1.753721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435305 0.000000 3 C 2.456864 1.480494 0.000000 4 C 2.832589 2.389031 1.564128 0.000000 5 C 2.397138 2.789145 2.625883 1.547501 0.000000 6 C 1.494320 2.409106 3.080806 2.624179 1.565112 7 C 2.314071 2.267007 3.732552 4.343800 4.250827 8 C 2.276388 1.394229 2.644574 3.371095 3.739975 9 C 3.681059 2.590185 3.330818 3.908738 4.604776 10 C 4.650167 3.852003 4.810417 5.272917 5.733635 11 C 4.423329 4.093271 5.269013 5.473230 5.514744 12 C 3.589473 3.626892 5.032681 5.404598 5.196223 13 H 3.422885 2.169864 1.102331 2.207459 3.557038 14 H 3.382957 2.742254 2.178406 1.106419 2.172853 15 H 3.365677 3.743973 3.550065 2.174107 1.104150 16 H 2.176723 3.386293 4.071241 3.560901 2.207856 17 H 4.257651 2.962024 3.412053 4.277854 5.222585 18 H 5.086064 4.280651 5.306373 6.014123 6.496775 19 H 5.454957 5.184541 6.369649 6.550535 6.544884 20 H 3.701215 4.106707 5.495470 5.634170 5.123896 21 H 2.755148 2.154649 1.105677 2.207399 3.007349 22 H 3.771068 3.350714 2.185152 1.103946 2.174904 23 H 2.710849 3.315967 2.994474 2.175071 1.105910 24 H 2.180159 2.692653 3.502279 2.967944 2.202570 25 H 4.358069 4.381103 5.817928 6.367386 6.194442 26 H 4.341189 4.098694 5.124912 5.011434 4.959922 27 H 5.574524 4.698220 5.456823 5.777272 6.351271 28 H 3.918658 2.854793 3.238183 3.414050 4.217890 29 H 1.079531 2.202643 2.939816 3.444923 2.904219 30 H 2.275468 2.591053 4.038326 4.794959 4.560501 6 7 8 9 10 6 C 0.000000 7 C 3.040543 0.000000 8 C 3.001947 1.402700 0.000000 9 C 4.115304 2.555240 1.493846 0.000000 10 C 4.960545 2.848567 2.505508 1.538097 0.000000 11 C 4.454884 2.527258 2.812677 2.532253 1.536051 12 C 3.869380 1.496815 2.518880 3.034414 2.536255 13 H 4.044039 4.213707 2.922923 3.140599 4.677535 14 H 2.985582 4.366661 3.293571 3.436830 4.712629 15 H 2.184103 4.979204 4.498298 5.166860 6.177811 16 H 1.101656 3.658078 3.934361 5.106019 5.795457 17 H 4.910384 3.277978 2.139017 1.108321 2.184586 18 H 5.642917 3.061427 2.925229 2.176254 1.107104 19 H 5.436824 3.457185 3.883422 3.491576 2.179776 20 H 3.667690 2.137175 3.248436 3.910207 3.478389 21 H 3.558304 4.361744 3.463907 4.309733 5.766509 22 H 3.550262 5.417885 4.404887 4.843442 6.255292 23 H 2.183502 4.884991 4.470170 5.481145 6.660481 24 H 1.105191 2.807770 2.785166 3.622108 4.248311 25 H 4.835677 2.140950 3.250468 3.691956 2.961249 26 H 4.017759 2.946345 3.030056 2.758233 2.172411 27 H 5.732114 3.919649 3.440669 2.179350 1.104502 28 H 4.010607 3.276985 2.136499 1.109385 2.182688 29 H 2.211634 3.047246 3.169181 4.617411 5.587232 30 H 3.296892 1.086085 2.194295 3.496276 3.829741 11 12 13 14 15 11 C 0.000000 12 C 1.538854 0.000000 13 H 5.434818 5.428377 0.000000 14 H 4.965044 5.198731 2.432620 0.000000 15 H 5.843065 5.699465 4.345533 2.412712 0.000000 16 H 5.069973 4.311788 5.085456 3.978783 2.567341 17 H 3.477551 3.910594 2.913311 3.887384 5.868716 18 H 2.173161 2.763563 5.126054 5.573405 7.053044 19 H 1.104631 2.179110 6.499733 5.994440 6.801495 20 H 2.180384 1.109812 6.047038 5.471837 5.504436 21 H 6.198423 5.772043 1.775675 3.087061 4.007037 22 H 6.537316 6.506778 2.595390 1.773612 2.557037 23 H 6.448108 5.951395 3.999477 3.067521 1.771706 24 H 3.598481 3.273879 4.274755 2.911881 2.468432 25 H 2.179809 1.110102 6.155077 6.206931 6.758267 26 H 1.107045 2.176136 5.353972 4.397434 5.107805 27 H 2.180634 3.495183 5.177917 5.047866 6.667062 28 H 2.955860 3.685748 3.002299 2.688986 4.599556 29 H 5.365037 4.353950 3.947748 4.203070 3.915863 30 H 3.497830 2.191433 4.633787 5.037961 5.395808 16 17 18 19 20 16 H 0.000000 17 H 5.937327 0.000000 18 H 6.439419 2.411165 0.000000 19 H 5.948106 4.329517 2.537798 0.000000 20 H 3.847436 4.872330 3.826654 2.614989 0.000000 21 H 4.379176 4.280355 6.150550 7.296611 6.190606 22 H 4.354423 5.070452 6.988921 7.606999 6.729353 23 H 2.460615 6.000570 7.338576 7.483531 5.839557 24 H 1.773364 4.572558 5.047360 4.536978 3.043465 25 H 5.204260 4.379462 2.771636 2.404141 1.769003 26 H 4.620993 3.822768 3.087672 1.770513 2.404577 27 H 6.591348 2.622296 1.770072 2.478764 4.328005 28 H 5.043386 1.770016 3.071987 3.895285 4.369498 29 H 2.501277 5.064690 5.899783 6.358876 4.404153 30 H 3.709564 4.040528 3.840084 4.312599 2.593876 21 22 23 24 25 21 H 0.000000 22 H 2.456176 0.000000 23 H 2.964009 2.416244 0.000000 24 H 4.226840 3.975673 3.091808 0.000000 25 H 6.475196 7.460749 6.877961 4.338413 0.000000 26 H 6.111239 6.044377 5.965841 3.011596 3.068261 27 H 6.472501 6.681599 7.342128 4.929454 3.898428 28 H 4.322070 4.275116 5.189166 3.429222 4.509195 29 H 2.819108 4.195277 2.795225 3.105581 4.968226 30 H 4.412437 5.812085 4.974038 3.372893 2.463305 26 27 28 29 30 26 H 0.000000 27 H 2.537753 0.000000 28 H 2.762622 2.412541 0.000000 29 H 5.357508 6.554896 4.925297 0.000000 30 H 3.961788 4.924684 4.258527 2.624434 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 -1.207416 -1.036879 -0.868412 2 6 0 -0.830711 0.347968 -0.888273 3 6 0 -1.951896 1.299596 -0.717364 4 6 0 -2.532009 0.925759 0.686279 5 6 0 -2.720163 -0.589733 0.936560 6 6 0 -1.501398 -1.482331 0.527346 7 6 0 1.098060 -0.843028 -0.914531 8 6 0 0.534858 0.405760 -0.613034 9 6 0 1.280673 1.513379 0.056679 10 6 0 2.728705 1.104196 0.375296 11 6 0 2.788765 -0.339916 0.895284 12 6 0 2.301311 -1.335030 -0.172521 13 1 0 -1.638507 2.356241 -0.737888 14 1 0 -1.852057 1.332572 1.458504 15 1 0 -2.932504 -0.753638 2.007631 16 1 0 -1.764115 -2.550132 0.593872 17 1 0 1.270418 2.414183 -0.588939 18 1 0 3.350366 1.195679 -0.536212 19 1 0 3.819294 -0.591955 1.203010 20 1 0 2.064759 -2.309476 0.303065 21 1 0 -2.724398 1.175029 -1.498547 22 1 0 -3.502167 1.436168 0.816551 23 1 0 -3.610940 -0.938078 0.381393 24 1 0 -0.659866 -1.313665 1.223638 25 1 0 3.121043 -1.543511 -0.891478 26 1 0 2.161042 -0.432120 1.802484 27 1 0 3.162875 1.796804 1.118071 28 1 0 0.753774 1.801828 0.989369 29 1 0 -1.786019 -1.478047 -1.665893 30 1 0 0.834336 -1.416313 -1.798485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7163481 0.6675014 0.5887918 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 416.1693362048 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_ts_opt_tsb_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000150 0.000078 -0.000059 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) = 0.880406638067E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-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 0.000054293 -0.000039435 -0.000027434 2 6 0.000053488 0.000044184 -0.000038551 3 6 -0.000014440 0.000014525 0.000011805 4 6 -0.000001170 0.000011825 0.000013203 5 6 -0.000004291 0.000000972 0.000005727 6 6 0.000025036 -0.000011257 0.000019195 7 6 -0.000065213 -0.000082639 0.000032435 8 6 -0.000032471 0.000084819 0.000008511 9 6 -0.000004276 -0.000002315 0.000005168 10 6 0.000018079 -0.000017061 -0.000033483 11 6 -0.000019877 -0.000010216 0.000005378 12 6 -0.000018282 -0.000017026 0.000017873 13 1 -0.000013488 0.000002878 -0.000019113 14 1 0.000024866 -0.000014890 -0.000014359 15 1 -0.000032800 -0.000009155 -0.000006655 16 1 0.000004450 0.000000362 0.000013541 17 1 0.000005335 -0.000011832 -0.000016048 18 1 0.000024721 0.000028869 0.000018851 19 1 -0.000002619 -0.000021920 -0.000007116 20 1 0.000033323 -0.000020568 -0.000026323 21 1 -0.000002688 -0.000021092 0.000008460 22 1 0.000010218 0.000012663 0.000026481 23 1 0.000016002 0.000002651 -0.000030295 24 1 0.000004784 0.000008540 -0.000009245 25 1 0.000000991 0.000046479 -0.000014499 26 1 0.000005714 0.000021369 0.000004364 27 1 -0.000030278 -0.000009207 0.000029130 28 1 0.000002230 0.000021874 -0.000006882 29 1 -0.000011627 0.000000194 0.000006284 30 1 -0.000030007 -0.000013592 0.000023597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084819 RMS 0.000024776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128330 RMS 0.000021155 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 2 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11812 0.00141 0.00268 0.00475 0.00511 Eigenvalues --- 0.01272 0.01415 0.01555 0.01918 0.02072 Eigenvalues --- 0.02548 0.02957 0.03029 0.03059 0.03076 Eigenvalues --- 0.03131 0.03263 0.03387 0.03423 0.03468 Eigenvalues --- 0.03623 0.03654 0.03909 0.03981 0.04484 Eigenvalues --- 0.04501 0.05226 0.05508 0.05817 0.05924 Eigenvalues --- 0.06101 0.06334 0.06635 0.06837 0.06922 Eigenvalues --- 0.07299 0.07407 0.07521 0.07658 0.07824 Eigenvalues --- 0.08761 0.09226 0.09491 0.09552 0.09719 Eigenvalues --- 0.11349 0.11578 0.14257 0.15187 0.15744 Eigenvalues --- 0.16228 0.18215 0.20445 0.23828 0.24051 Eigenvalues --- 0.24440 0.24946 0.25318 0.25332 0.25353 Eigenvalues --- 0.25408 0.25455 0.25485 0.25607 0.25678 Eigenvalues --- 0.26103 0.26620 0.26916 0.26946 0.27463 Eigenvalues --- 0.27582 0.28422 0.31719 0.32012 0.34048 Eigenvalues --- 0.35262 0.36209 0.36546 0.39237 0.42083 Eigenvalues --- 0.42613 0.44657 0.58171 0.75526 Eigenvectors required to have negative eigenvalues: A5 A6 A34 D2 A35 1 0.38053 -0.30916 0.29559 -0.28964 -0.23446 D50 R5 D51 D4 R17 1 -0.22841 0.21455 -0.19392 -0.18597 -0.18139 RFO step: Lambda0=1.386234966D-07 Lambda=-1.38745566D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00226002 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71233 0.00001 0.00000 -0.00004 -0.00004 2.71230 R2 2.82386 0.00000 0.00000 -0.00006 -0.00006 2.82380 R3 2.04002 0.00000 0.00000 0.00002 0.00002 2.04003 R4 2.79773 -0.00001 0.00000 -0.00002 -0.00002 2.79770 R5 2.63471 -0.00010 0.00000 -0.00002 -0.00002 2.63469 R6 2.95577 0.00001 0.00000 0.00001 0.00001 2.95578 R7 2.08310 0.00000 0.00000 0.00002 0.00002 2.08312 R8 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 R9 2.92435 0.00002 0.00000 0.00003 0.00003 2.92438 R10 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 R11 2.08616 0.00000 0.00000 0.00002 0.00002 2.08617 R12 2.95763 0.00001 0.00000 0.00000 0.00000 2.95764 R13 2.08654 0.00000 0.00000 0.00002 0.00002 2.08656 R14 2.08987 0.00000 0.00000 -0.00001 -0.00001 2.08985 R15 2.08183 0.00000 0.00000 0.00000 0.00000 2.08183 R16 2.08851 0.00000 0.00000 0.00001 0.00001 2.08852 R17 2.65072 0.00003 0.00000 -0.00001 -0.00001 2.65071 R18 2.82857 0.00000 0.00000 -0.00004 -0.00004 2.82853 R19 2.05240 0.00000 0.00000 -0.00003 -0.00003 2.05237 R20 2.82296 -0.00001 0.00000 0.00002 0.00002 2.82298 R21 2.90658 0.00001 0.00000 0.00007 0.00006 2.90665 R22 2.09442 0.00000 0.00000 0.00009 0.00009 2.09451 R23 2.09643 0.00000 0.00000 -0.00006 -0.00006 2.09637 R24 2.90272 0.00002 0.00000 -0.00002 -0.00002 2.90270 R25 2.09212 0.00000 0.00000 -0.00001 -0.00001 2.09211 R26 2.08721 0.00000 0.00000 0.00004 0.00004 2.08725 R27 2.90801 0.00001 0.00000 -0.00008 -0.00008 2.90793 R28 2.08745 0.00000 0.00000 -0.00001 -0.00001 2.08744 R29 2.09201 0.00000 0.00000 0.00003 0.00003 2.09204 R30 2.09724 0.00000 0.00000 -0.00002 -0.00002 2.09722 R31 2.09779 0.00000 0.00000 0.00001 0.00001 2.09779 A1 1.93069 -0.00001 0.00000 -0.00003 -0.00003 1.93066 A2 2.12321 0.00000 0.00000 -0.00009 -0.00009 2.12312 A3 2.05188 0.00000 0.00000 -0.00003 -0.00003 2.05185 A4 2.00405 0.00004 0.00000 -0.00004 -0.00004 2.00400 A5 1.86954 -0.00011 0.00000 0.00021 0.00021 1.86975 A6 2.33547 0.00007 0.00000 0.00011 0.00011 2.33558 A7 1.80374 -0.00003 0.00000 0.00014 0.00014 1.80388 A8 1.98088 0.00002 0.00000 -0.00006 -0.00006 1.98083 A9 1.95533 0.00000 0.00000 0.00000 0.00000 1.95533 A10 1.92970 0.00001 0.00000 -0.00009 -0.00009 1.92961 A11 1.92621 0.00001 0.00000 0.00002 0.00002 1.92623 A12 1.86865 0.00000 0.00000 -0.00001 -0.00001 1.86864 A13 2.00898 0.00001 0.00000 0.00026 0.00026 2.00924 A14 1.88655 0.00000 0.00000 -0.00002 -0.00002 1.88653 A15 1.89793 0.00000 0.00000 -0.00011 -0.00011 1.89783 A16 1.89855 -0.00001 0.00000 -0.00004 -0.00004 1.89851 A17 1.90377 0.00000 0.00000 -0.00010 -0.00010 1.90367 A18 1.86263 0.00000 0.00000 -0.00001 -0.00001 1.86262 A19 2.00595 0.00000 0.00000 0.00018 0.00018 2.00613 A20 1.90249 0.00000 0.00000 -0.00011 -0.00011 1.90238 A21 1.90203 0.00000 0.00000 0.00001 0.00001 1.90204 A22 1.89518 0.00000 0.00000 -0.00011 -0.00011 1.89507 A23 1.89266 0.00000 0.00000 0.00002 0.00002 1.89268 A24 1.86012 0.00000 0.00000 0.00000 0.00000 1.86012 A25 1.80021 -0.00001 0.00000 0.00002 0.00002 1.80023 A26 1.97388 0.00000 0.00000 0.00002 0.00002 1.97390 A27 1.97488 0.00001 0.00000 -0.00003 -0.00003 1.97485 A28 1.92975 0.00001 0.00000 0.00001 0.00001 1.92976 A29 1.91896 0.00000 0.00000 -0.00003 -0.00003 1.91893 A30 1.86655 0.00000 0.00000 0.00001 0.00001 1.86656 A31 2.10464 -0.00002 0.00000 -0.00022 -0.00022 2.10442 A32 2.15001 0.00000 0.00000 0.00014 0.00014 2.15015 A33 2.00994 0.00002 0.00000 0.00018 0.00018 2.01011 A34 1.89012 -0.00013 0.00000 0.00006 0.00006 1.89018 A35 2.22463 0.00009 0.00000 -0.00010 -0.00010 2.22453 A36 2.16036 0.00004 0.00000 0.00013 0.00012 2.16048 A37 1.94512 -0.00002 0.00000 0.00045 0.00044 1.94556 A38 1.91437 0.00001 0.00000 -0.00045 -0.00044 1.91393 A39 1.90983 0.00000 0.00000 0.00022 0.00022 1.91005 A40 1.92368 0.00001 0.00000 -0.00029 -0.00029 1.92338 A41 1.92000 0.00000 0.00000 0.00007 0.00007 1.92007 A42 1.84837 0.00000 0.00000 -0.00002 -0.00002 1.84834 A43 1.93590 0.00001 0.00000 0.00044 0.00044 1.93634 A44 1.91357 0.00001 0.00000 -0.00006 -0.00006 1.91352 A45 1.92044 -0.00001 0.00000 -0.00014 -0.00014 1.92030 A46 1.91181 0.00000 0.00000 0.00002 0.00002 1.91183 A47 1.92465 0.00000 0.00000 -0.00023 -0.00023 1.92442 A48 1.85578 0.00000 0.00000 -0.00006 -0.00006 1.85572 A49 1.93978 0.00002 0.00000 -0.00005 -0.00005 1.93973 A50 1.92335 0.00000 0.00000 0.00001 0.00001 1.92336 A51 1.91086 -0.00001 0.00000 -0.00003 -0.00003 1.91082 A52 1.91907 -0.00001 0.00000 0.00011 0.00011 1.91918 A53 1.91257 0.00000 0.00000 -0.00007 -0.00007 1.91250 A54 1.85636 0.00000 0.00000 0.00004 0.00004 1.85640 A55 1.96716 -0.00001 0.00000 -0.00035 -0.00035 1.96681 A56 1.90678 0.00001 0.00000 0.00013 0.00013 1.90691 A57 1.91164 0.00000 0.00000 0.00005 0.00005 1.91168 A58 1.91553 0.00000 0.00000 0.00006 0.00006 1.91559 A59 1.91446 0.00000 0.00000 0.00010 0.00010 1.91456 A60 1.84422 0.00000 0.00000 0.00004 0.00004 1.84426 D1 -1.31728 -0.00001 0.00000 -0.00030 -0.00030 -1.31758 D2 1.47787 0.00000 0.00000 0.00032 0.00032 1.47819 D3 1.20239 -0.00002 0.00000 -0.00054 -0.00054 1.20185 D4 -2.28565 -0.00001 0.00000 0.00008 0.00008 -2.28557 D5 1.08896 -0.00001 0.00000 0.00015 0.00015 1.08911 D6 -3.10932 -0.00001 0.00000 0.00018 0.00018 -3.10913 D7 -0.98351 -0.00001 0.00000 0.00019 0.00019 -0.98332 D8 -1.45891 0.00000 0.00000 0.00041 0.00041 -1.45851 D9 0.62599 0.00000 0.00000 0.00044 0.00044 0.62643 D10 2.75180 0.00000 0.00000 0.00045 0.00045 2.75224 D11 1.05277 0.00000 0.00000 -0.00026 -0.00026 1.05252 D12 -3.13973 0.00000 0.00000 -0.00031 -0.00031 -3.14004 D13 -1.02075 0.00001 0.00000 -0.00036 -0.00036 -1.02112 D14 -1.62238 0.00003 0.00000 -0.00111 -0.00111 -1.62348 D15 0.46831 0.00003 0.00000 -0.00116 -0.00116 0.46714 D16 2.58728 0.00004 0.00000 -0.00121 -0.00121 2.58607 D17 0.37895 -0.00002 0.00000 -0.00035 -0.00035 0.37860 D18 -2.62927 -0.00001 0.00000 -0.00105 -0.00104 -2.63031 D19 3.07928 -0.00003 0.00000 0.00041 0.00041 3.07969 D20 0.07106 -0.00001 0.00000 -0.00029 -0.00029 0.07078 D21 -0.79551 0.00001 0.00000 0.00084 0.00084 -0.79467 D22 1.33043 0.00000 0.00000 0.00095 0.00095 1.33138 D23 -2.93693 0.00000 0.00000 0.00087 0.00087 -2.93606 D24 -2.92095 0.00000 0.00000 0.00088 0.00088 -2.92008 D25 -0.79501 0.00000 0.00000 0.00098 0.00098 -0.79403 D26 1.22080 0.00000 0.00000 0.00091 0.00091 1.22171 D27 1.29808 0.00000 0.00000 0.00093 0.00093 1.29901 D28 -2.85916 -0.00001 0.00000 0.00104 0.00104 -2.85812 D29 -0.84334 -0.00001 0.00000 0.00096 0.00096 -0.84238 D30 0.81029 0.00002 0.00000 -0.00105 -0.00105 0.80924 D31 2.94187 0.00001 0.00000 -0.00115 -0.00115 2.94072 D32 -1.31765 0.00001 0.00000 -0.00121 -0.00121 -1.31886 D33 -1.30915 0.00002 0.00000 -0.00117 -0.00117 -1.31032 D34 0.82243 0.00002 0.00000 -0.00127 -0.00127 0.82116 D35 2.84609 0.00002 0.00000 -0.00133 -0.00133 2.84476 D36 2.94860 0.00002 0.00000 -0.00109 -0.00109 2.94751 D37 -1.20301 0.00002 0.00000 -0.00118 -0.00118 -1.20420 D38 0.82065 0.00002 0.00000 -0.00124 -0.00124 0.81941 D39 -0.87979 -0.00001 0.00000 0.00052 0.00052 -0.87927 D40 -2.99492 -0.00001 0.00000 0.00049 0.00049 -2.99444 D41 1.23117 -0.00001 0.00000 0.00049 0.00049 1.23166 D42 -3.01531 -0.00001 0.00000 0.00062 0.00062 -3.01469 D43 1.15274 -0.00001 0.00000 0.00058 0.00058 1.15332 D44 -0.90435 -0.00001 0.00000 0.00058 0.00058 -0.90377 D45 1.25322 -0.00001 0.00000 0.00067 0.00067 1.25390 D46 -0.86191 -0.00001 0.00000 0.00063 0.00063 -0.86127 D47 -2.91900 -0.00001 0.00000 0.00064 0.00064 -2.91836 D48 -2.62789 -0.00001 0.00000 0.00041 0.00040 -2.62749 D49 0.38636 -0.00002 0.00000 0.00105 0.00105 0.38741 D50 0.72979 0.00000 0.00000 -0.00014 -0.00014 0.72965 D51 -2.53914 -0.00001 0.00000 0.00050 0.00050 -2.53864 D52 0.00302 0.00003 0.00000 0.00285 0.00285 0.00587 D53 2.13738 0.00003 0.00000 0.00278 0.00278 2.14016 D54 -2.13345 0.00004 0.00000 0.00292 0.00292 -2.13053 D55 2.94504 0.00001 0.00000 0.00335 0.00335 2.94839 D56 -1.20379 0.00002 0.00000 0.00328 0.00328 -1.20051 D57 0.80856 0.00002 0.00000 0.00342 0.00342 0.81199 D58 2.98333 -0.00003 0.00000 -0.00380 -0.00380 2.97953 D59 -1.16466 -0.00002 0.00000 -0.00418 -0.00418 -1.16884 D60 0.85591 -0.00002 0.00000 -0.00433 -0.00433 0.85158 D61 -0.00577 0.00000 0.00000 -0.00458 -0.00458 -0.01035 D62 2.12942 0.00001 0.00000 -0.00496 -0.00497 2.12446 D63 -2.13319 0.00001 0.00000 -0.00512 -0.00512 -2.13831 D64 -0.71525 0.00002 0.00000 0.00416 0.00416 -0.71110 D65 1.39838 0.00002 0.00000 0.00442 0.00442 1.40281 D66 -2.84965 0.00002 0.00000 0.00424 0.00424 -2.84540 D67 -2.84508 0.00001 0.00000 0.00462 0.00462 -2.84046 D68 -0.73144 0.00002 0.00000 0.00489 0.00489 -0.72655 D69 1.30371 0.00002 0.00000 0.00471 0.00471 1.30842 D70 1.40628 0.00001 0.00000 0.00478 0.00478 1.41106 D71 -2.76327 0.00001 0.00000 0.00505 0.00505 -2.75823 D72 -0.72812 0.00001 0.00000 0.00487 0.00487 -0.72325 D73 1.09546 0.00000 0.00000 -0.00056 -0.00057 1.09490 D74 -3.05578 -0.00001 0.00000 -0.00045 -0.00046 -3.05624 D75 -1.01983 -0.00001 0.00000 -0.00042 -0.00042 -1.02025 D76 -1.01921 -0.00001 0.00000 -0.00079 -0.00079 -1.02000 D77 1.11273 -0.00002 0.00000 -0.00068 -0.00068 1.11205 D78 -3.13451 -0.00002 0.00000 -0.00064 -0.00064 -3.13515 D79 -3.05578 -0.00001 0.00000 -0.00060 -0.00060 -3.05638 D80 -0.92384 -0.00002 0.00000 -0.00049 -0.00049 -0.92433 D81 1.11211 -0.00002 0.00000 -0.00045 -0.00045 1.11166 D82 -0.71882 -0.00001 0.00000 -0.00296 -0.00296 -0.72177 D83 -2.84824 -0.00002 0.00000 -0.00293 -0.00293 -2.85117 D84 1.41607 -0.00002 0.00000 -0.00306 -0.00306 1.41301 D85 -2.85323 -0.00001 0.00000 -0.00301 -0.00301 -2.85625 D86 1.30052 -0.00002 0.00000 -0.00298 -0.00298 1.29754 D87 -0.71835 -0.00002 0.00000 -0.00312 -0.00312 -0.72146 D88 1.39547 -0.00001 0.00000 -0.00308 -0.00308 1.39239 D89 -0.73395 -0.00001 0.00000 -0.00305 -0.00305 -0.73700 D90 -2.75283 -0.00001 0.00000 -0.00318 -0.00319 -2.75601 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.010762 0.001800 NO RMS Displacement 0.002260 0.001200 NO Predicted change in Energy=-6.244136D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217118 -1.071439 -0.802645 2 6 0 -0.849295 0.313211 -0.889221 3 6 0 -1.972910 1.265336 -0.738313 4 6 0 -2.524871 0.949233 0.690647 5 6 0 -2.698268 -0.555009 1.010022 6 6 0 -1.481914 -1.457823 0.616332 7 6 0 1.086051 -0.867368 -0.901453 8 6 0 0.520915 0.390239 -0.643392 9 6 0 1.272554 1.530279 -0.037627 10 6 0 2.727575 1.142245 0.275728 11 6 0 2.804393 -0.278259 0.855115 12 6 0 2.306081 -1.320067 -0.161871 13 1 0 -1.666334 2.321763 -0.809918 14 1 0 -1.833833 1.393329 1.431866 15 1 0 -2.888811 -0.673291 2.091168 16 1 0 -1.736646 -2.523168 0.733792 17 1 0 1.247756 2.400056 -0.724176 18 1 0 3.334887 1.198638 -0.648207 19 1 0 3.841092 -0.511613 1.156774 20 1 0 2.085682 -2.275739 0.357527 21 1 0 -2.758878 1.103299 -1.498918 22 1 0 -3.495967 1.458993 0.816480 23 1 0 -3.597331 -0.932200 0.488072 24 1 0 -0.628444 -1.254675 1.288481 25 1 0 3.114507 -1.552122 -0.886393 26 1 0 2.191468 -0.335356 1.775248 27 1 0 3.168787 1.867801 0.982036 28 1 0 0.759530 1.859832 0.889124 29 1 0 -1.808202 -1.549460 -1.569143 30 1 0 0.809012 -1.480051 -1.754336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435286 0.000000 3 C 2.456802 1.480481 0.000000 4 C 2.832534 2.389154 1.564131 0.000000 5 C 2.397137 2.789199 2.626114 1.547518 0.000000 6 C 1.494291 2.409037 3.080866 2.624347 1.565114 7 C 2.314302 2.267042 3.732597 4.344372 4.251161 8 C 2.276537 1.394217 2.644611 3.371786 3.740375 9 C 3.681393 2.590118 3.330794 3.910042 4.605803 10 C 4.650149 3.852065 4.810196 5.272343 5.732332 11 C 4.421522 4.091697 5.267288 5.471274 5.511794 12 C 3.589615 3.626712 5.032530 5.405053 5.196360 13 H 3.422815 2.169820 1.102340 2.207401 3.557090 14 H 3.383556 2.742884 2.178394 1.106417 2.172837 15 H 3.365595 3.743732 3.550086 2.174050 1.104162 16 H 2.176710 3.386238 4.071323 3.561000 2.207865 17 H 4.258291 2.963071 3.414745 4.282444 5.225989 18 H 5.088993 4.283626 5.308981 6.015937 6.497997 19 H 5.453276 5.183259 6.368008 6.548040 6.541151 20 H 3.702003 4.107449 5.496567 5.636365 5.125704 21 H 2.755232 2.154640 1.105677 2.207417 3.008062 22 H 3.770651 3.350687 2.185083 1.103956 2.174854 23 H 2.711227 3.316577 2.995318 2.175086 1.105902 24 H 2.180119 2.692476 3.502276 2.968341 2.202553 25 H 4.359018 4.380776 5.817371 6.367606 6.195076 26 H 4.336566 4.094664 5.120766 5.007033 4.954123 27 H 5.573184 4.697163 5.455237 5.774635 6.347687 28 H 3.919384 2.853571 3.235460 3.414070 4.219294 29 H 1.079539 2.202576 2.939471 3.444377 2.904005 30 H 2.275496 2.591177 4.038384 4.795220 4.560525 6 7 8 9 10 6 C 0.000000 7 C 3.040847 0.000000 8 C 3.002259 1.402693 0.000000 9 C 4.116249 2.555326 1.493855 0.000000 10 C 4.959452 2.849369 2.505922 1.538132 0.000000 11 C 4.452058 2.526911 2.811883 2.532653 1.536041 12 C 3.869559 1.496794 2.518695 3.034483 2.536165 13 H 4.043943 4.213615 2.922768 3.140055 4.677214 14 H 2.986303 4.368163 3.295105 3.439157 4.712340 15 H 2.184030 4.979254 4.498349 5.167634 6.175418 16 H 1.101655 3.658322 3.934610 5.106937 5.794338 17 H 4.912362 3.276223 2.138736 1.108367 2.184436 18 H 5.644238 3.064275 2.927793 2.176238 1.107097 19 H 5.433396 3.457328 3.882977 3.491891 2.179773 20 H 3.669293 2.137242 3.249273 3.911917 3.478697 21 H 3.558689 4.361647 3.463729 4.309307 5.766459 22 H 3.550252 5.418315 4.405542 4.844933 6.255016 23 H 2.183511 4.885596 4.470907 5.482330 6.659794 24 H 1.105198 2.808079 2.785480 3.623303 4.246618 25 H 4.836751 2.140969 3.249390 3.689768 2.959705 26 H 4.012076 2.944437 3.027714 2.758897 2.172389 27 H 5.729096 3.920009 3.440412 2.179297 1.104523 28 H 4.013144 3.278780 2.136644 1.109353 2.182748 29 H 2.211598 3.047582 3.169264 4.617509 5.587674 30 H 3.296802 1.086067 2.194352 3.496291 3.831251 11 12 13 14 15 11 C 0.000000 12 C 1.538811 0.000000 13 H 5.433218 5.427980 0.000000 14 H 4.963869 5.200135 2.432209 0.000000 15 H 5.839217 5.699246 4.345239 2.412172 0.000000 16 H 5.067088 4.311996 5.085404 3.979409 2.567488 17 H 3.477162 3.908395 2.916403 3.893355 5.872207 18 H 2.173160 2.763845 5.128331 5.574969 7.052851 19 H 1.104625 2.179147 6.498280 5.992433 6.796384 20 H 2.180382 1.109802 6.047940 5.475296 5.506263 21 H 6.196786 5.771846 1.775676 3.086959 4.007726 22 H 6.535601 6.507235 2.595592 1.773613 2.557363 23 H 6.445498 5.951735 4.000225 3.067369 1.771709 24 H 3.595215 3.274025 4.274506 2.912979 2.468111 25 H 2.179850 1.110105 6.153801 6.207742 6.758552 26 H 1.107060 2.176056 5.350328 4.394236 5.101298 27 H 2.180474 3.495038 5.176445 5.045164 6.661968 28 H 2.958726 3.688925 2.997489 2.690303 4.601306 29 H 5.363676 4.354350 3.947520 4.203180 3.915772 30 H 3.497868 2.191519 4.633903 5.039129 5.395614 16 17 18 19 20 16 H 0.000000 17 H 5.938894 0.000000 18 H 6.440668 2.409418 0.000000 19 H 5.944446 4.329109 2.537549 0.000000 20 H 3.848765 4.871885 3.826657 2.613887 0.000000 21 H 4.379636 4.281930 6.153598 7.295221 6.191449 22 H 4.354268 5.075641 6.990970 7.604705 6.731543 23 H 2.460428 6.004028 7.340794 7.480254 5.841129 24 H 1.773376 4.574711 5.047524 4.532797 3.045608 25 H 5.205921 4.373875 2.769834 2.405227 1.769021 26 H 4.615326 3.823636 3.087665 1.770546 2.405454 27 H 6.588286 2.623893 1.770046 2.478737 4.328054 28 H 5.046356 1.770012 3.071324 3.897616 4.375411 29 H 2.501347 5.064734 5.903519 6.357852 4.404755 30 H 3.709346 4.038436 3.844339 4.313461 2.592869 21 22 23 24 25 21 H 0.000000 22 H 2.455786 0.000000 23 H 2.965533 2.415767 0.000000 24 H 4.227101 3.976113 3.091753 0.000000 25 H 6.474804 7.460895 6.879115 4.339151 0.000000 26 H 6.107030 6.040352 5.960138 3.005661 3.068688 27 H 6.471229 6.679332 7.339235 4.925722 3.897415 28 H 4.319060 4.274951 5.190234 3.433091 4.509967 29 H 2.818838 4.194109 2.795377 3.105599 4.969830 30 H 4.412343 5.812050 4.974374 3.372804 2.464513 26 27 28 29 30 26 H 0.000000 27 H 2.537368 0.000000 28 H 2.766679 2.411061 0.000000 29 H 5.353164 6.554129 4.925404 0.000000 30 H 3.959731 4.925889 4.259712 2.624676 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 -1.207346 -1.036743 -0.868525 2 6 0 -0.830539 0.348059 -0.888139 3 6 0 -1.951677 1.299685 -0.717019 4 6 0 -2.532158 0.925498 0.686382 5 6 0 -2.719606 -0.590049 0.936967 6 6 0 -1.500906 -1.482485 0.527198 7 6 0 1.098336 -0.842810 -0.915544 8 6 0 0.535188 0.405925 -0.613762 9 6 0 1.281378 1.514043 0.054729 10 6 0 2.728134 1.103848 0.377972 11 6 0 2.786402 -0.340829 0.896563 12 6 0 2.301767 -1.334589 -0.173722 13 1 0 -1.638147 2.356307 -0.737046 14 1 0 -1.852842 1.332852 1.458879 15 1 0 -2.931123 -0.753793 2.008238 16 1 0 -1.763516 -2.550319 0.593606 17 1 0 1.274188 2.412831 -0.593811 18 1 0 3.353045 1.196391 -0.531195 19 1 0 3.815965 -0.593404 1.207050 20 1 0 2.066497 -2.310449 0.299570 21 1 0 -2.724028 1.175545 -1.498419 22 1 0 -3.502707 1.435325 0.816114 23 1 0 -3.610682 -0.938759 0.382526 24 1 0 -0.659180 -1.313864 1.223277 25 1 0 3.122448 -1.540083 -0.892462 26 1 0 2.155947 -0.433878 1.801797 27 1 0 3.159839 1.795445 1.123153 28 1 0 0.752753 1.806373 0.985194 29 1 0 -1.786433 -1.477514 -1.665885 30 1 0 0.834140 -1.416318 -1.799190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7156586 0.6676139 0.5889401 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 416.1700010412 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_ts_opt_tsb_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000111 0.000077 -0.000005 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) = 0.880397291260E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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 0.000040454 -0.000023909 -0.000019972 2 6 0.000052741 0.000037403 -0.000078661 3 6 -0.000018619 0.000014717 0.000020051 4 6 0.000001391 0.000012561 0.000015027 5 6 -0.000004637 0.000002874 0.000007577 6 6 0.000035148 -0.000012441 0.000023009 7 6 -0.000072730 -0.000083928 0.000052473 8 6 -0.000014755 0.000088283 -0.000002626 9 6 -0.000005451 -0.000003475 0.000007771 10 6 0.000020995 -0.000014770 -0.000036383 11 6 -0.000023419 -0.000005369 0.000015500 12 6 -0.000017938 -0.000017183 0.000016239 13 1 -0.000015529 0.000003099 -0.000023410 14 1 0.000029269 -0.000017074 -0.000017369 15 1 -0.000038641 -0.000010543 -0.000007873 16 1 0.000003052 0.000000804 0.000015111 17 1 -0.000000761 -0.000001804 -0.000002796 18 1 0.000023712 0.000017846 0.000017749 19 1 -0.000001625 -0.000022458 -0.000010022 20 1 0.000033327 -0.000020499 -0.000026511 21 1 -0.000004129 -0.000024306 0.000010583 22 1 0.000011754 0.000014493 0.000030941 23 1 0.000018966 0.000002540 -0.000035740 24 1 0.000005594 0.000007201 -0.000010376 25 1 0.000000935 0.000045739 -0.000014661 26 1 0.000008095 0.000021523 0.000006054 27 1 -0.000029164 -0.000002294 0.000021460 28 1 0.000001648 0.000006023 -0.000001086 29 1 -0.000009909 -0.000003119 0.000006444 30 1 -0.000029775 -0.000011933 0.000021497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088283 RMS 0.000026067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125693 RMS 0.000020757 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 2 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12448 0.00117 0.00268 0.00430 0.00497 Eigenvalues --- 0.01281 0.01375 0.01545 0.01942 0.02041 Eigenvalues --- 0.02539 0.02988 0.03029 0.03059 0.03076 Eigenvalues --- 0.03167 0.03281 0.03393 0.03423 0.03488 Eigenvalues --- 0.03622 0.03683 0.03828 0.03910 0.04390 Eigenvalues --- 0.04487 0.05222 0.05490 0.05827 0.05920 Eigenvalues --- 0.06101 0.06315 0.06634 0.06837 0.06922 Eigenvalues --- 0.07286 0.07370 0.07521 0.07658 0.07823 Eigenvalues --- 0.08667 0.09223 0.09490 0.09520 0.09711 Eigenvalues --- 0.11354 0.11556 0.14255 0.15184 0.15744 Eigenvalues --- 0.16228 0.18175 0.19949 0.23828 0.24036 Eigenvalues --- 0.24440 0.24936 0.25318 0.25332 0.25353 Eigenvalues --- 0.25408 0.25455 0.25485 0.25607 0.25678 Eigenvalues --- 0.26101 0.26596 0.26916 0.26944 0.27461 Eigenvalues --- 0.27582 0.28422 0.31714 0.32012 0.34048 Eigenvalues --- 0.35249 0.36204 0.36541 0.39234 0.42076 Eigenvalues --- 0.42613 0.44645 0.58155 0.75438 Eigenvectors required to have negative eigenvalues: A5 A6 A34 D2 A35 1 0.39122 -0.31796 0.30636 -0.29122 -0.24247 R5 D50 D51 R17 D4 1 0.22095 -0.21654 -0.18790 -0.18664 -0.18280 RFO step: Lambda0=1.159407120D-07 Lambda=-1.55049475D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00257052 RMS(Int)= 0.00000406 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71230 0.00000 0.00000 0.00001 0.00001 2.71231 R2 2.82380 -0.00001 0.00000 0.00000 0.00000 2.82380 R3 2.04003 0.00000 0.00000 0.00001 0.00001 2.04004 R4 2.79770 0.00000 0.00000 0.00002 0.00002 2.79772 R5 2.63469 -0.00009 0.00000 -0.00001 -0.00001 2.63468 R6 2.95578 0.00001 0.00000 0.00001 0.00001 2.95579 R7 2.08312 0.00000 0.00000 -0.00001 -0.00001 2.08312 R8 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 R9 2.92438 0.00002 0.00000 0.00000 0.00000 2.92438 R10 2.09083 0.00000 0.00000 0.00001 0.00001 2.09083 R11 2.08617 0.00000 0.00000 -0.00001 -0.00001 2.08616 R12 2.95764 0.00001 0.00000 0.00000 0.00000 2.95764 R13 2.08656 0.00000 0.00000 -0.00001 -0.00001 2.08656 R14 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R15 2.08183 0.00000 0.00000 -0.00002 -0.00002 2.08181 R16 2.08852 0.00000 0.00000 0.00001 0.00001 2.08853 R17 2.65071 0.00002 0.00000 -0.00001 -0.00001 2.65070 R18 2.82853 0.00000 0.00000 -0.00006 -0.00006 2.82847 R19 2.05237 0.00000 0.00000 -0.00003 -0.00003 2.05233 R20 2.82298 -0.00001 0.00000 0.00000 0.00000 2.82298 R21 2.90665 0.00001 0.00000 0.00007 0.00007 2.90672 R22 2.09451 0.00000 0.00000 0.00010 0.00010 2.09461 R23 2.09637 0.00000 0.00000 -0.00006 -0.00006 2.09631 R24 2.90270 0.00002 0.00000 -0.00002 -0.00002 2.90267 R25 2.09211 0.00000 0.00000 -0.00003 -0.00003 2.09208 R26 2.08725 0.00000 0.00000 0.00007 0.00007 2.08731 R27 2.90793 0.00001 0.00000 -0.00010 -0.00010 2.90783 R28 2.08744 0.00000 0.00000 0.00001 0.00001 2.08745 R29 2.09204 0.00000 0.00000 0.00002 0.00002 2.09206 R30 2.09722 0.00000 0.00000 -0.00003 -0.00003 2.09719 R31 2.09779 0.00000 0.00000 0.00002 0.00002 2.09782 A1 1.93066 -0.00001 0.00000 -0.00007 -0.00007 1.93059 A2 2.12312 0.00000 0.00000 -0.00008 -0.00008 2.12305 A3 2.05185 0.00000 0.00000 -0.00002 -0.00002 2.05183 A4 2.00400 0.00004 0.00000 -0.00004 -0.00004 2.00397 A5 1.86975 -0.00010 0.00000 0.00010 0.00010 1.86985 A6 2.33558 0.00006 0.00000 0.00012 0.00012 2.33570 A7 1.80388 -0.00003 0.00000 -0.00004 -0.00004 1.80384 A8 1.98083 0.00002 0.00000 0.00003 0.00003 1.98086 A9 1.95533 0.00000 0.00000 -0.00002 -0.00002 1.95531 A10 1.92961 0.00001 0.00000 0.00000 0.00000 1.92961 A11 1.92623 0.00001 0.00000 0.00001 0.00001 1.92624 A12 1.86864 0.00000 0.00000 0.00001 0.00001 1.86865 A13 2.00924 0.00001 0.00000 -0.00009 -0.00009 2.00915 A14 1.88653 0.00000 0.00000 0.00000 0.00000 1.88653 A15 1.89783 0.00000 0.00000 0.00005 0.00005 1.89787 A16 1.89851 -0.00001 0.00000 -0.00001 -0.00001 1.89850 A17 1.90367 0.00000 0.00000 0.00005 0.00005 1.90372 A18 1.86262 0.00000 0.00000 0.00001 0.00001 1.86263 A19 2.00613 0.00000 0.00000 -0.00011 -0.00011 2.00602 A20 1.90238 0.00000 0.00000 0.00004 0.00004 1.90242 A21 1.90204 0.00000 0.00000 0.00002 0.00002 1.90206 A22 1.89507 0.00000 0.00000 0.00004 0.00004 1.89510 A23 1.89268 0.00000 0.00000 0.00003 0.00003 1.89271 A24 1.86012 0.00000 0.00000 0.00000 0.00000 1.86011 A25 1.80023 -0.00001 0.00000 -0.00012 -0.00012 1.80011 A26 1.97390 0.00000 0.00000 0.00008 0.00008 1.97398 A27 1.97485 0.00001 0.00000 -0.00005 -0.00005 1.97480 A28 1.92976 0.00001 0.00000 0.00008 0.00008 1.92983 A29 1.91893 0.00000 0.00000 -0.00001 -0.00001 1.91892 A30 1.86656 0.00000 0.00000 0.00002 0.00002 1.86658 A31 2.10442 -0.00002 0.00000 -0.00024 -0.00025 2.10417 A32 2.15015 0.00000 0.00000 0.00017 0.00018 2.15033 A33 2.01011 0.00002 0.00000 0.00016 0.00016 2.01027 A34 1.89018 -0.00013 0.00000 0.00000 0.00000 1.89019 A35 2.22453 0.00008 0.00000 -0.00009 -0.00009 2.22444 A36 2.16048 0.00004 0.00000 0.00017 0.00016 2.16065 A37 1.94556 -0.00002 0.00000 0.00059 0.00058 1.94614 A38 1.91393 0.00001 0.00000 -0.00050 -0.00050 1.91343 A39 1.91005 0.00000 0.00000 0.00022 0.00022 1.91027 A40 1.92338 0.00001 0.00000 -0.00033 -0.00033 1.92305 A41 1.92007 0.00000 0.00000 0.00004 0.00004 1.92011 A42 1.84834 0.00000 0.00000 -0.00004 -0.00004 1.84830 A43 1.93634 0.00000 0.00000 0.00060 0.00060 1.93693 A44 1.91352 0.00001 0.00000 0.00001 0.00001 1.91353 A45 1.92030 -0.00001 0.00000 -0.00027 -0.00026 1.92004 A46 1.91183 0.00000 0.00000 0.00004 0.00004 1.91188 A47 1.92442 0.00000 0.00000 -0.00035 -0.00035 1.92408 A48 1.85572 0.00000 0.00000 -0.00006 -0.00007 1.85565 A49 1.93973 0.00001 0.00000 0.00005 0.00004 1.93977 A50 1.92336 0.00000 0.00000 -0.00006 -0.00006 1.92330 A51 1.91082 -0.00001 0.00000 -0.00002 -0.00002 1.91080 A52 1.91918 -0.00001 0.00000 0.00001 0.00001 1.91919 A53 1.91250 0.00000 0.00000 -0.00001 -0.00001 1.91249 A54 1.85640 0.00000 0.00000 0.00004 0.00004 1.85644 A55 1.96681 -0.00001 0.00000 -0.00031 -0.00031 1.96650 A56 1.90691 0.00001 0.00000 0.00016 0.00016 1.90707 A57 1.91168 0.00000 0.00000 0.00000 0.00000 1.91168 A58 1.91559 0.00000 0.00000 0.00008 0.00008 1.91567 A59 1.91456 0.00000 0.00000 0.00006 0.00006 1.91462 A60 1.84426 0.00000 0.00000 0.00003 0.00003 1.84429 D1 -1.31758 -0.00001 0.00000 -0.00007 -0.00007 -1.31765 D2 1.47819 -0.00001 0.00000 0.00037 0.00037 1.47856 D3 1.20185 -0.00002 0.00000 -0.00033 -0.00033 1.20151 D4 -2.28557 -0.00001 0.00000 0.00010 0.00010 -2.28547 D5 1.08911 -0.00001 0.00000 0.00025 0.00025 1.08937 D6 -3.10913 -0.00001 0.00000 0.00031 0.00031 -3.10882 D7 -0.98332 0.00000 0.00000 0.00037 0.00037 -0.98295 D8 -1.45851 -0.00001 0.00000 0.00053 0.00053 -1.45798 D9 0.62643 -0.00001 0.00000 0.00059 0.00059 0.62702 D10 2.75224 0.00000 0.00000 0.00064 0.00064 2.75288 D11 1.05252 0.00000 0.00000 0.00003 0.00003 1.05255 D12 -3.14004 0.00000 0.00000 0.00003 0.00003 -3.14001 D13 -1.02112 0.00001 0.00000 0.00005 0.00005 -1.02107 D14 -1.62348 0.00004 0.00000 -0.00053 -0.00053 -1.62401 D15 0.46714 0.00004 0.00000 -0.00054 -0.00054 0.46661 D16 2.58607 0.00004 0.00000 -0.00052 -0.00052 2.58555 D17 0.37860 -0.00002 0.00000 -0.00015 -0.00015 0.37845 D18 -2.63031 0.00000 0.00000 -0.00081 -0.00081 -2.63113 D19 3.07969 -0.00003 0.00000 0.00036 0.00036 3.08005 D20 0.07078 -0.00001 0.00000 -0.00030 -0.00030 0.07047 D21 -0.79467 0.00001 0.00000 -0.00021 -0.00021 -0.79487 D22 1.33138 0.00000 0.00000 -0.00028 -0.00028 1.33110 D23 -2.93606 0.00000 0.00000 -0.00025 -0.00025 -2.93631 D24 -2.92008 0.00000 0.00000 -0.00022 -0.00022 -2.92030 D25 -0.79403 0.00000 0.00000 -0.00030 -0.00030 -0.79433 D26 1.22171 -0.00001 0.00000 -0.00026 -0.00026 1.22144 D27 1.29901 0.00000 0.00000 -0.00025 -0.00025 1.29877 D28 -2.85812 -0.00001 0.00000 -0.00032 -0.00032 -2.85845 D29 -0.84238 -0.00001 0.00000 -0.00029 -0.00029 -0.84267 D30 0.80924 0.00002 0.00000 0.00042 0.00042 0.80967 D31 2.94072 0.00002 0.00000 0.00042 0.00042 2.94114 D32 -1.31886 0.00002 0.00000 0.00045 0.00045 -1.31841 D33 -1.31032 0.00002 0.00000 0.00050 0.00050 -1.30982 D34 0.82116 0.00002 0.00000 0.00049 0.00049 0.82165 D35 2.84476 0.00002 0.00000 0.00052 0.00052 2.84528 D36 2.94751 0.00002 0.00000 0.00046 0.00046 2.94797 D37 -1.20420 0.00002 0.00000 0.00046 0.00046 -1.20373 D38 0.81941 0.00002 0.00000 0.00049 0.00049 0.81990 D39 -0.87927 -0.00002 0.00000 -0.00042 -0.00042 -0.87969 D40 -2.99444 -0.00001 0.00000 -0.00048 -0.00048 -2.99492 D41 1.23166 -0.00001 0.00000 -0.00055 -0.00055 1.23111 D42 -3.01469 -0.00001 0.00000 -0.00042 -0.00042 -3.01511 D43 1.15332 -0.00001 0.00000 -0.00048 -0.00048 1.15284 D44 -0.90377 -0.00001 0.00000 -0.00055 -0.00055 -0.90431 D45 1.25390 -0.00001 0.00000 -0.00045 -0.00045 1.25344 D46 -0.86127 -0.00001 0.00000 -0.00052 -0.00052 -0.86179 D47 -2.91836 -0.00001 0.00000 -0.00058 -0.00058 -2.91895 D48 -2.62749 -0.00001 0.00000 0.00028 0.00027 -2.62721 D49 0.38741 -0.00003 0.00000 0.00088 0.00088 0.38829 D50 0.72965 0.00000 0.00000 -0.00025 -0.00025 0.72940 D51 -2.53864 -0.00001 0.00000 0.00036 0.00036 -2.53828 D52 0.00587 0.00003 0.00000 0.00335 0.00335 0.00922 D53 2.14016 0.00003 0.00000 0.00336 0.00336 2.14352 D54 -2.13053 0.00004 0.00000 0.00349 0.00349 -2.12704 D55 2.94839 0.00001 0.00000 0.00384 0.00384 2.95223 D56 -1.20051 0.00002 0.00000 0.00385 0.00385 -1.19665 D57 0.81199 0.00002 0.00000 0.00398 0.00398 0.81597 D58 2.97953 -0.00002 0.00000 -0.00436 -0.00436 2.97517 D59 -1.16884 -0.00002 0.00000 -0.00474 -0.00474 -1.17358 D60 0.85158 -0.00001 0.00000 -0.00495 -0.00495 0.84663 D61 -0.01035 0.00001 0.00000 -0.00510 -0.00510 -0.01545 D62 2.12446 0.00002 0.00000 -0.00548 -0.00548 2.11898 D63 -2.13831 0.00002 0.00000 -0.00569 -0.00569 -2.14400 D64 -0.71110 0.00001 0.00000 0.00495 0.00495 -0.70615 D65 1.40281 0.00001 0.00000 0.00539 0.00539 1.40820 D66 -2.84540 0.00001 0.00000 0.00517 0.00517 -2.84024 D67 -2.84046 0.00000 0.00000 0.00542 0.00542 -2.83503 D68 -0.72655 0.00001 0.00000 0.00587 0.00587 -0.72068 D69 1.30842 0.00001 0.00000 0.00564 0.00564 1.31406 D70 1.41106 0.00000 0.00000 0.00564 0.00564 1.41670 D71 -2.75823 0.00001 0.00000 0.00609 0.00609 -2.75214 D72 -0.72325 0.00000 0.00000 0.00586 0.00586 -0.71739 D73 1.09490 0.00000 0.00000 -0.00106 -0.00106 1.09384 D74 -3.05624 -0.00001 0.00000 -0.00106 -0.00106 -3.05730 D75 -1.02025 -0.00001 0.00000 -0.00106 -0.00106 -1.02131 D76 -1.02000 -0.00001 0.00000 -0.00148 -0.00148 -1.02148 D77 1.11205 -0.00002 0.00000 -0.00148 -0.00148 1.11057 D78 -3.13515 -0.00002 0.00000 -0.00148 -0.00148 -3.13663 D79 -3.05638 -0.00001 0.00000 -0.00123 -0.00123 -3.05761 D80 -0.92433 -0.00002 0.00000 -0.00123 -0.00123 -0.92556 D81 1.11166 -0.00002 0.00000 -0.00123 -0.00123 1.11043 D82 -0.72177 -0.00001 0.00000 -0.00315 -0.00315 -0.72492 D83 -2.85117 -0.00002 0.00000 -0.00321 -0.00321 -2.85438 D84 1.41301 -0.00002 0.00000 -0.00332 -0.00332 1.40969 D85 -2.85625 -0.00001 0.00000 -0.00311 -0.00311 -2.85936 D86 1.29754 -0.00002 0.00000 -0.00317 -0.00317 1.29438 D87 -0.72146 -0.00002 0.00000 -0.00328 -0.00328 -0.72475 D88 1.39239 0.00000 0.00000 -0.00316 -0.00316 1.38923 D89 -0.73700 -0.00001 0.00000 -0.00321 -0.00321 -0.74022 D90 -2.75601 -0.00001 0.00000 -0.00333 -0.00333 -2.75934 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.011812 0.001800 NO RMS Displacement 0.002571 0.001200 NO Predicted change in Energy=-7.172677D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217196 -1.071682 -0.802080 2 6 0 -0.849422 0.312955 -0.889154 3 6 0 -1.973012 1.265072 -0.737928 4 6 0 -2.524209 0.949264 0.691398 5 6 0 -2.697574 -0.554937 1.010979 6 6 0 -1.481202 -1.457668 0.617154 7 6 0 1.085971 -0.867523 -0.902784 8 6 0 0.520998 0.390123 -0.644580 9 6 0 1.273116 1.530751 -0.040520 10 6 0 2.726855 1.141984 0.278021 11 6 0 2.802026 -0.279240 0.855824 12 6 0 2.306466 -1.319757 -0.163745 13 1 0 -1.666552 2.321501 -0.809946 14 1 0 -1.832651 1.393320 1.432161 15 1 0 -2.887956 -0.673128 2.092160 16 1 0 -1.735574 -2.523026 0.735179 17 1 0 1.251588 2.398024 -0.730426 18 1 0 3.337897 1.199961 -0.643333 19 1 0 3.837915 -0.512962 1.159997 20 1 0 2.087759 -2.277078 0.353296 21 1 0 -2.759346 1.102779 -1.498100 22 1 0 -3.495147 1.459182 0.817764 23 1 0 -3.596702 -0.932203 0.489194 24 1 0 -0.627459 -1.253976 1.288800 25 1 0 3.115701 -1.548446 -0.888450 26 1 0 2.186582 -0.337440 1.774214 27 1 0 3.165124 1.866528 0.987251 28 1 0 0.758207 1.864670 0.883581 29 1 0 -1.808903 -1.549739 -1.568081 30 1 0 0.808167 -1.480692 -1.755046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435290 0.000000 3 C 2.456785 1.480490 0.000000 4 C 2.832487 2.389131 1.564138 0.000000 5 C 2.397024 2.789158 2.626042 1.547516 0.000000 6 C 1.494292 2.408986 3.080818 2.624251 1.565114 7 C 2.314390 2.267038 3.732628 4.344598 4.251519 8 C 2.276620 1.394210 2.644680 3.372055 3.740751 9 C 3.681615 2.590054 3.330813 3.910692 4.606748 10 C 4.649997 3.852187 4.809994 5.270834 5.730723 11 C 4.419362 4.090076 5.265542 5.468550 5.508692 12 C 3.589597 3.626513 5.032391 5.405104 5.196667 13 H 3.422817 2.169847 1.102337 2.207407 3.557059 14 H 3.383319 2.742705 2.178402 1.106421 2.172830 15 H 3.365547 3.743823 3.550090 2.174074 1.104159 16 H 2.176759 3.386224 4.071377 3.560991 2.207914 17 H 4.258978 2.964280 3.417847 4.286856 5.229565 18 H 5.092586 4.287289 5.312150 6.017361 6.499486 19 H 5.451244 5.181919 6.366348 6.544792 6.537322 20 H 3.702783 4.108404 5.497950 5.638602 5.128131 21 H 2.755168 2.154633 1.105677 2.207432 3.007875 22 H 3.770706 3.350711 2.185121 1.103950 2.174886 23 H 2.710884 3.316294 2.995032 2.175096 1.105902 24 H 2.180092 2.692216 3.501963 2.967965 2.202548 25 H 4.359904 4.380299 5.816660 6.367343 6.195890 26 H 4.331525 4.090705 5.116749 5.001964 4.948213 27 H 5.571311 4.695856 5.453295 5.770391 6.343129 28 H 3.919928 2.852172 3.232393 3.413086 4.220563 29 H 1.079543 2.202538 2.939260 3.444115 2.903604 30 H 2.275419 2.591243 4.038403 4.795258 4.560497 6 7 8 9 10 6 C 0.000000 7 C 3.041194 0.000000 8 C 3.002517 1.402690 0.000000 9 C 4.116972 2.555434 1.493855 0.000000 10 C 4.957917 2.850424 2.506450 1.538169 0.000000 11 C 4.448787 2.526584 2.811112 2.533193 1.536029 12 C 3.869788 1.496764 2.518490 3.034534 2.536148 13 H 4.043896 4.213654 2.922831 3.139897 4.677281 14 H 2.985948 4.368264 3.295287 3.439980 4.710021 15 H 2.184056 4.979917 4.499023 5.169132 6.173477 16 H 1.101646 3.658515 3.934754 5.107548 5.792630 17 H 4.914314 3.274284 2.138410 1.108421 2.184265 18 H 5.645842 3.068057 2.931000 2.176264 1.107080 19 H 5.429563 3.457452 3.882525 3.492305 2.179720 20 H 3.671313 2.137326 3.250302 3.913860 3.479094 21 H 3.558628 4.361531 3.463672 4.309112 5.766674 22 H 3.550243 5.418531 4.405763 4.845421 6.253418 23 H 2.183535 4.885613 4.470955 5.482871 6.658394 24 H 1.105205 2.808599 2.785673 3.624084 4.244257 25 H 4.838037 2.140950 3.248078 3.687216 2.958085 26 H 4.005789 2.942559 3.025572 2.760039 2.172368 27 H 5.724998 3.920477 3.440065 2.179163 1.104559 28 H 4.015454 3.280763 2.136781 1.109322 2.182785 29 H 2.211587 3.047676 3.169283 4.617543 5.588073 30 H 3.296828 1.086049 2.194436 3.496365 3.833164 11 12 13 14 15 11 C 0.000000 12 C 1.538758 0.000000 13 H 5.432020 5.427819 0.000000 14 H 4.960832 5.199999 2.432314 0.000000 15 H 5.836058 5.699935 4.345325 2.412359 0.000000 16 H 5.063492 4.312078 5.085432 3.979067 2.567392 17 H 3.476750 3.905866 2.920227 3.898556 5.876631 18 H 2.173169 2.764567 5.131289 5.574910 7.053554 19 H 1.104632 2.179115 6.497231 5.988597 6.792048 20 H 2.180383 1.109788 6.049373 5.477717 5.509450 21 H 6.195143 5.771623 1.775679 3.087006 4.007536 22 H 6.532836 6.507271 2.595533 1.773616 2.557246 23 H 6.442398 5.951800 3.999979 3.067428 1.771705 24 H 3.591510 3.274466 4.274166 2.912253 2.468323 25 H 2.179855 1.110116 6.152447 6.206884 6.759742 26 H 1.107068 2.176007 5.347382 4.389392 5.095558 27 H 2.180237 3.494924 5.175134 5.039804 6.656609 28 H 2.962147 3.692502 2.992689 2.689918 4.603867 29 H 5.361917 4.354459 3.947346 4.202810 3.915376 30 H 3.497943 2.191584 4.634018 5.039062 5.395783 16 17 18 19 20 16 H 0.000000 17 H 5.940360 0.000000 18 H 6.442130 2.407410 0.000000 19 H 5.940085 4.328582 2.536951 0.000000 20 H 3.850221 4.871367 3.826998 2.612646 0.000000 21 H 4.379738 4.284224 6.157632 7.293829 6.192376 22 H 4.354411 5.080336 6.992316 7.601333 6.733810 23 H 2.460695 6.006979 7.342847 7.476581 5.842966 24 H 1.773388 4.576593 5.047672 4.528273 3.048657 25 H 5.207768 4.367438 2.768248 2.406233 1.769041 26 H 4.608654 3.824945 3.087663 1.770585 2.406444 27 H 6.583963 2.625742 1.770018 2.478802 4.328058 28 H 5.049044 1.770003 3.070521 3.900530 4.382121 29 H 2.501534 5.064889 5.908092 6.356403 4.405075 30 H 3.709219 4.036199 3.849849 4.314319 2.591659 21 22 23 24 25 21 H 0.000000 22 H 2.455942 0.000000 23 H 2.965072 2.415987 0.000000 24 H 4.226825 3.975769 3.091814 0.000000 25 H 6.474321 7.460583 6.879972 4.340320 0.000000 26 H 6.102825 6.035286 5.954107 2.999082 3.069134 27 H 6.469901 6.674868 7.335069 4.920585 3.896504 28 H 4.315792 4.273145 5.190691 3.436601 4.510791 29 H 2.818527 4.193958 2.794630 3.105649 4.971279 30 H 4.412198 5.812118 4.973965 3.373043 2.465825 26 27 28 29 30 26 H 0.000000 27 H 2.536598 0.000000 28 H 2.771781 2.409149 0.000000 29 H 5.348318 6.552980 4.925332 0.000000 30 H 3.957617 4.927404 4.261020 2.624648 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 -1.207166 -1.036921 -0.868302 2 6 0 -0.830448 0.347906 -0.888213 3 6 0 -1.951646 1.299452 -0.716969 4 6 0 -2.531692 0.925403 0.686656 5 6 0 -2.719112 -0.590139 0.937281 6 6 0 -1.500257 -1.482405 0.527603 7 6 0 1.098556 -0.842723 -0.916641 8 6 0 0.535445 0.405998 -0.614746 9 6 0 1.281946 1.514750 0.052344 10 6 0 2.727254 1.103636 0.381027 11 6 0 2.783835 -0.341720 0.897871 12 6 0 2.302305 -1.334029 -0.175082 13 1 0 -1.638261 2.356110 -0.737250 14 1 0 -1.852049 1.332699 1.458901 15 1 0 -2.930719 -0.753890 2.008530 16 1 0 -1.762490 -2.550296 0.594433 17 1 0 1.278195 2.411213 -0.599526 18 1 0 3.356069 1.197726 -0.525265 19 1 0 3.812473 -0.594751 1.211065 20 1 0 2.068687 -2.311492 0.295681 21 1 0 -2.724180 1.175071 -1.498149 22 1 0 -3.502143 1.435314 0.816738 23 1 0 -3.610108 -0.938922 0.382759 24 1 0 -0.658418 -1.313244 1.223425 25 1 0 3.123997 -1.536066 -0.893663 26 1 0 2.150674 -0.435877 1.801111 27 1 0 3.155750 1.794071 1.129186 28 1 0 0.751274 1.811471 0.980212 29 1 0 -1.786676 -1.477705 -1.665354 30 1 0 0.833815 -1.416677 -1.799812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7149112 0.6677773 0.5891510 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 416.1763817432 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_ts_opt_tsb_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000072 -0.000015 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) = 0.880386761530E-01 A.U. after 12 cycles NFock= 11 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 0.000041146 -0.000015535 -0.000012501 2 6 0.000058053 0.000039220 -0.000111059 3 6 -0.000016919 0.000013847 0.000032479 4 6 0.000002461 0.000011729 0.000012039 5 6 -0.000005719 0.000004342 0.000015655 6 6 0.000041349 -0.000012688 0.000020308 7 6 -0.000089689 -0.000094982 0.000081798 8 6 -0.000008276 0.000097456 -0.000023501 9 6 -0.000006086 -0.000003023 0.000004339 10 6 0.000021870 -0.000009278 -0.000031178 11 6 -0.000021696 -0.000000800 0.000024078 12 6 -0.000016016 -0.000018372 0.000012723 13 1 -0.000014288 0.000002204 -0.000024129 14 1 0.000027253 -0.000015697 -0.000016971 15 1 -0.000036884 -0.000009862 -0.000007768 16 1 0.000000063 0.000001401 0.000012995 17 1 -0.000006470 0.000009718 0.000011862 18 1 0.000017509 0.000002453 0.000012692 19 1 -0.000001979 -0.000021486 -0.000007165 20 1 0.000032690 -0.000019472 -0.000024963 21 1 -0.000005124 -0.000022922 0.000011684 22 1 0.000010947 0.000013169 0.000028840 23 1 0.000018315 0.000001889 -0.000034074 24 1 0.000005871 0.000002955 -0.000010215 25 1 0.000000291 0.000043371 -0.000015094 26 1 0.000005207 0.000020393 0.000004428 27 1 -0.000022067 0.000005777 0.000008866 28 1 -0.000000404 -0.000011978 0.000004882 29 1 -0.000006597 -0.000008127 0.000005749 30 1 -0.000024814 -0.000005703 0.000013201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111059 RMS 0.000029036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134483 RMS 0.000022095 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 2 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12751 0.00102 0.00263 0.00427 0.00504 Eigenvalues --- 0.01290 0.01335 0.01546 0.01947 0.02028 Eigenvalues --- 0.02532 0.03001 0.03030 0.03058 0.03075 Eigenvalues --- 0.03180 0.03289 0.03381 0.03422 0.03514 Eigenvalues --- 0.03618 0.03633 0.03799 0.03910 0.04352 Eigenvalues --- 0.04488 0.05220 0.05481 0.05840 0.05923 Eigenvalues --- 0.06103 0.06309 0.06634 0.06837 0.06922 Eigenvalues --- 0.07273 0.07354 0.07521 0.07658 0.07823 Eigenvalues --- 0.08622 0.09222 0.09487 0.09505 0.09707 Eigenvalues --- 0.11361 0.11547 0.14253 0.15183 0.15743 Eigenvalues --- 0.16229 0.18152 0.19722 0.23828 0.24032 Eigenvalues --- 0.24440 0.24932 0.25318 0.25332 0.25353 Eigenvalues --- 0.25408 0.25455 0.25485 0.25607 0.25678 Eigenvalues --- 0.26101 0.26586 0.26916 0.26944 0.27460 Eigenvalues --- 0.27582 0.28422 0.31712 0.32012 0.34049 Eigenvalues --- 0.35244 0.36203 0.36538 0.39233 0.42073 Eigenvalues --- 0.42613 0.44638 0.58146 0.75395 Eigenvectors required to have negative eigenvalues: A5 A6 A34 D2 A35 1 0.39784 -0.32379 0.31224 -0.29308 -0.24694 R5 D50 R17 D51 D4 1 0.22409 -0.20672 -0.18938 -0.18324 -0.18078 RFO step: Lambda0=1.435256436D-07 Lambda=-1.41980867D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00254017 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71231 0.00000 0.00000 0.00004 0.00004 2.71234 R2 2.82380 -0.00001 0.00000 0.00004 0.00004 2.82384 R3 2.04004 0.00000 0.00000 0.00001 0.00001 2.04005 R4 2.79772 -0.00001 0.00000 0.00004 0.00004 2.79776 R5 2.63468 -0.00010 0.00000 0.00001 0.00001 2.63469 R6 2.95579 0.00001 0.00000 0.00001 0.00001 2.95581 R7 2.08312 0.00000 0.00000 -0.00003 -0.00003 2.08309 R8 2.08943 0.00000 0.00000 0.00001 0.00001 2.08943 R9 2.92438 0.00002 0.00000 -0.00002 -0.00002 2.92436 R10 2.09083 0.00000 0.00000 0.00001 0.00001 2.09085 R11 2.08616 0.00000 0.00000 -0.00003 -0.00003 2.08613 R12 2.95764 0.00002 0.00000 0.00001 0.00001 2.95765 R13 2.08656 0.00000 0.00000 -0.00003 -0.00003 2.08653 R14 2.08985 0.00000 0.00000 0.00000 0.00000 2.08986 R15 2.08181 0.00000 0.00000 -0.00002 -0.00002 2.08179 R16 2.08853 0.00000 0.00000 0.00001 0.00001 2.08854 R17 2.65070 0.00002 0.00000 -0.00002 -0.00002 2.65068 R18 2.82847 0.00000 0.00000 -0.00005 -0.00005 2.82842 R19 2.05233 0.00000 0.00000 -0.00001 -0.00001 2.05233 R20 2.82298 -0.00001 0.00000 -0.00001 -0.00001 2.82296 R21 2.90672 0.00001 0.00000 0.00006 0.00006 2.90678 R22 2.09461 0.00000 0.00000 0.00007 0.00007 2.09468 R23 2.09631 0.00000 0.00000 -0.00002 -0.00002 2.09629 R24 2.90267 0.00002 0.00000 -0.00001 -0.00001 2.90267 R25 2.09208 0.00000 0.00000 -0.00004 -0.00004 2.09204 R26 2.08731 0.00000 0.00000 0.00007 0.00007 2.08739 R27 2.90783 0.00001 0.00000 -0.00009 -0.00009 2.90774 R28 2.08745 0.00000 0.00000 0.00002 0.00002 2.08747 R29 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 R30 2.09719 0.00000 0.00000 -0.00006 -0.00006 2.09714 R31 2.09782 0.00000 0.00000 0.00005 0.00005 2.09787 A1 1.93059 -0.00001 0.00000 -0.00003 -0.00003 1.93056 A2 2.12305 0.00000 0.00000 -0.00005 -0.00005 2.12299 A3 2.05183 0.00000 0.00000 -0.00005 -0.00005 2.05178 A4 2.00397 0.00004 0.00000 -0.00006 -0.00006 2.00391 A5 1.86985 -0.00011 0.00000 -0.00003 -0.00003 1.86982 A6 2.33570 0.00006 0.00000 0.00008 0.00008 2.33578 A7 1.80384 -0.00003 0.00000 -0.00015 -0.00015 1.80369 A8 1.98086 0.00002 0.00000 0.00011 0.00011 1.98097 A9 1.95531 0.00000 0.00000 -0.00005 -0.00005 1.95526 A10 1.92961 0.00001 0.00000 0.00008 0.00008 1.92970 A11 1.92624 0.00001 0.00000 -0.00001 -0.00001 1.92623 A12 1.86865 -0.00001 0.00000 0.00002 0.00002 1.86867 A13 2.00915 0.00001 0.00000 -0.00028 -0.00028 2.00887 A14 1.88653 0.00000 0.00000 0.00001 0.00001 1.88653 A15 1.89787 -0.00001 0.00000 0.00014 0.00014 1.89801 A16 1.89850 -0.00001 0.00000 -0.00002 -0.00002 1.89848 A17 1.90372 0.00000 0.00000 0.00016 0.00016 1.90387 A18 1.86263 0.00000 0.00000 0.00002 0.00002 1.86265 A19 2.00602 0.00000 0.00000 -0.00028 -0.00028 2.00573 A20 1.90242 0.00000 0.00000 0.00012 0.00012 1.90254 A21 1.90206 0.00000 0.00000 0.00002 0.00002 1.90208 A22 1.89510 0.00000 0.00000 0.00012 0.00012 1.89522 A23 1.89271 0.00000 0.00000 0.00003 0.00003 1.89274 A24 1.86011 0.00000 0.00000 0.00001 0.00001 1.86012 A25 1.80011 -0.00001 0.00000 -0.00014 -0.00014 1.79997 A26 1.97398 0.00000 0.00000 0.00007 0.00008 1.97405 A27 1.97480 0.00001 0.00000 -0.00004 -0.00004 1.97476 A28 1.92983 0.00001 0.00000 0.00009 0.00009 1.92993 A29 1.91892 0.00000 0.00000 -0.00001 -0.00001 1.91891 A30 1.86658 0.00000 0.00000 0.00002 0.00002 1.86660 A31 2.10417 -0.00002 0.00000 -0.00019 -0.00019 2.10398 A32 2.15033 -0.00001 0.00000 0.00015 0.00015 2.15047 A33 2.01027 0.00002 0.00000 0.00008 0.00008 2.01035 A34 1.89019 -0.00013 0.00000 -0.00005 -0.00005 1.89013 A35 2.22444 0.00009 0.00000 -0.00013 -0.00013 2.22430 A36 2.16065 0.00004 0.00000 0.00021 0.00021 2.16086 A37 1.94614 -0.00002 0.00000 0.00058 0.00058 1.94672 A38 1.91343 0.00001 0.00000 -0.00035 -0.00035 1.91308 A39 1.91027 0.00000 0.00000 0.00007 0.00008 1.91034 A40 1.92305 0.00001 0.00000 -0.00022 -0.00022 1.92283 A41 1.92011 0.00000 0.00000 -0.00006 -0.00006 1.92005 A42 1.84830 0.00000 0.00000 -0.00005 -0.00006 1.84825 A43 1.93693 0.00000 0.00000 0.00053 0.00052 1.93746 A44 1.91353 0.00001 0.00000 0.00008 0.00008 1.91360 A45 1.92004 -0.00001 0.00000 -0.00031 -0.00031 1.91973 A46 1.91188 0.00000 0.00000 0.00005 0.00005 1.91192 A47 1.92408 0.00000 0.00000 -0.00031 -0.00031 1.92377 A48 1.85565 0.00000 0.00000 -0.00006 -0.00006 1.85560 A49 1.93977 0.00001 0.00000 -0.00001 -0.00001 1.93976 A50 1.92330 0.00000 0.00000 -0.00006 -0.00006 1.92324 A51 1.91080 -0.00001 0.00000 0.00001 0.00001 1.91081 A52 1.91919 -0.00001 0.00000 -0.00005 -0.00005 1.91914 A53 1.91249 0.00000 0.00000 0.00007 0.00007 1.91256 A54 1.85644 0.00000 0.00000 0.00004 0.00004 1.85648 A55 1.96650 -0.00001 0.00000 -0.00027 -0.00027 1.96623 A56 1.90707 0.00001 0.00000 0.00028 0.00028 1.90735 A57 1.91168 -0.00001 0.00000 -0.00014 -0.00013 1.91155 A58 1.91567 0.00000 0.00000 0.00016 0.00016 1.91583 A59 1.91462 0.00000 0.00000 -0.00005 -0.00005 1.91458 A60 1.84429 0.00000 0.00000 0.00003 0.00003 1.84432 D1 -1.31765 -0.00001 0.00000 0.00011 0.00011 -1.31754 D2 1.47856 -0.00002 0.00000 0.00012 0.00012 1.47868 D3 1.20151 -0.00001 0.00000 -0.00012 -0.00012 1.20139 D4 -2.28547 -0.00002 0.00000 -0.00011 -0.00011 -2.28557 D5 1.08937 -0.00001 0.00000 0.00018 0.00018 1.08954 D6 -3.10882 -0.00001 0.00000 0.00024 0.00024 -3.10859 D7 -0.98295 -0.00001 0.00000 0.00029 0.00029 -0.98266 D8 -1.45798 -0.00001 0.00000 0.00039 0.00039 -1.45759 D9 0.62702 -0.00001 0.00000 0.00045 0.00045 0.62747 D10 2.75288 -0.00001 0.00000 0.00051 0.00051 2.75339 D11 1.05255 0.00000 0.00000 0.00028 0.00028 1.05283 D12 -3.14001 0.00000 0.00000 0.00034 0.00034 -3.13967 D13 -1.02107 0.00000 0.00000 0.00041 0.00041 -1.02066 D14 -1.62401 0.00005 0.00000 0.00031 0.00031 -1.62371 D15 0.46661 0.00004 0.00000 0.00037 0.00037 0.46698 D16 2.58555 0.00005 0.00000 0.00044 0.00044 2.58599 D17 0.37845 -0.00002 0.00000 0.00007 0.00007 0.37852 D18 -2.63113 0.00001 0.00000 -0.00013 -0.00013 -2.63126 D19 3.08005 -0.00004 0.00000 0.00004 0.00004 3.08008 D20 0.07047 -0.00001 0.00000 -0.00017 -0.00017 0.07030 D21 -0.79487 0.00001 0.00000 -0.00091 -0.00091 -0.79579 D22 1.33110 0.00000 0.00000 -0.00112 -0.00112 1.32998 D23 -2.93631 0.00000 0.00000 -0.00103 -0.00103 -2.93734 D24 -2.92030 0.00000 0.00000 -0.00100 -0.00100 -2.92131 D25 -0.79433 0.00000 0.00000 -0.00121 -0.00121 -0.79554 D26 1.22144 0.00000 0.00000 -0.00111 -0.00111 1.22033 D27 1.29877 0.00000 0.00000 -0.00107 -0.00107 1.29770 D28 -2.85845 -0.00001 0.00000 -0.00128 -0.00128 -2.85972 D29 -0.84267 -0.00001 0.00000 -0.00118 -0.00118 -0.84385 D30 0.80967 0.00002 0.00000 0.00124 0.00124 0.81091 D31 2.94114 0.00002 0.00000 0.00129 0.00129 2.94243 D32 -1.31841 0.00002 0.00000 0.00138 0.00138 -1.31703 D33 -1.30982 0.00002 0.00000 0.00144 0.00144 -1.30839 D34 0.82165 0.00002 0.00000 0.00149 0.00149 0.82314 D35 2.84528 0.00002 0.00000 0.00158 0.00158 2.84686 D36 2.94797 0.00002 0.00000 0.00134 0.00134 2.94932 D37 -1.20373 0.00002 0.00000 0.00139 0.00139 -1.20234 D38 0.81990 0.00002 0.00000 0.00148 0.00148 0.82138 D39 -0.87969 -0.00001 0.00000 -0.00081 -0.00081 -0.88049 D40 -2.99492 -0.00001 0.00000 -0.00086 -0.00086 -2.99578 D41 1.23111 -0.00001 0.00000 -0.00093 -0.00093 1.23018 D42 -3.01511 -0.00001 0.00000 -0.00086 -0.00086 -3.01597 D43 1.15284 -0.00001 0.00000 -0.00091 -0.00091 1.15193 D44 -0.90431 -0.00001 0.00000 -0.00098 -0.00098 -0.90530 D45 1.25344 -0.00001 0.00000 -0.00095 -0.00095 1.25250 D46 -0.86179 -0.00001 0.00000 -0.00100 -0.00100 -0.86279 D47 -2.91895 -0.00001 0.00000 -0.00107 -0.00107 -2.92002 D48 -2.62721 -0.00001 0.00000 -0.00021 -0.00021 -2.62742 D49 0.38829 -0.00003 0.00000 -0.00004 -0.00004 0.38825 D50 0.72940 0.00001 0.00000 -0.00042 -0.00042 0.72898 D51 -2.53828 -0.00001 0.00000 -0.00025 -0.00025 -2.53853 D52 0.00922 0.00003 0.00000 0.00382 0.00382 0.01304 D53 2.14352 0.00003 0.00000 0.00404 0.00404 2.14756 D54 -2.12704 0.00004 0.00000 0.00416 0.00416 -2.12289 D55 2.95223 0.00001 0.00000 0.00403 0.00403 2.95626 D56 -1.19665 0.00002 0.00000 0.00425 0.00425 -1.19241 D57 0.81597 0.00002 0.00000 0.00437 0.00437 0.82033 D58 2.97517 -0.00002 0.00000 -0.00400 -0.00401 2.97117 D59 -1.17358 -0.00002 0.00000 -0.00414 -0.00414 -1.17772 D60 0.84663 -0.00001 0.00000 -0.00436 -0.00436 0.84227 D61 -0.01545 0.00002 0.00000 -0.00422 -0.00422 -0.01967 D62 2.11898 0.00003 0.00000 -0.00435 -0.00435 2.11463 D63 -2.14400 0.00003 0.00000 -0.00457 -0.00457 -2.14857 D64 -0.70615 0.00000 0.00000 0.00447 0.00447 -0.70168 D65 1.40820 0.00001 0.00000 0.00492 0.00492 1.41312 D66 -2.84024 0.00001 0.00000 0.00472 0.00472 -2.83552 D67 -2.83503 -0.00001 0.00000 0.00467 0.00467 -2.83036 D68 -0.72068 0.00000 0.00000 0.00512 0.00512 -0.71556 D69 1.31406 0.00000 0.00000 0.00492 0.00492 1.31898 D70 1.41670 -0.00001 0.00000 0.00491 0.00491 1.42161 D71 -2.75214 -0.00001 0.00000 0.00536 0.00536 -2.74678 D72 -0.71739 -0.00001 0.00000 0.00516 0.00516 -0.71224 D73 1.09384 0.00000 0.00000 -0.00096 -0.00097 1.09287 D74 -3.05730 -0.00001 0.00000 -0.00107 -0.00107 -3.05837 D75 -1.02131 -0.00001 0.00000 -0.00105 -0.00105 -1.02236 D76 -1.02148 -0.00001 0.00000 -0.00143 -0.00143 -1.02292 D77 1.11057 -0.00001 0.00000 -0.00154 -0.00154 1.10903 D78 -3.13663 -0.00002 0.00000 -0.00152 -0.00152 -3.13815 D79 -3.05761 -0.00001 0.00000 -0.00121 -0.00121 -3.05882 D80 -0.92556 -0.00002 0.00000 -0.00132 -0.00132 -0.92687 D81 1.11043 -0.00002 0.00000 -0.00129 -0.00129 1.10913 D82 -0.72492 0.00000 0.00000 -0.00325 -0.00325 -0.72817 D83 -2.85438 -0.00002 0.00000 -0.00354 -0.00354 -2.85791 D84 1.40969 -0.00002 0.00000 -0.00364 -0.00364 1.40605 D85 -2.85936 0.00000 0.00000 -0.00314 -0.00314 -2.86249 D86 1.29438 -0.00002 0.00000 -0.00343 -0.00343 1.29095 D87 -0.72475 -0.00002 0.00000 -0.00353 -0.00353 -0.72827 D88 1.38923 0.00000 0.00000 -0.00320 -0.00320 1.38604 D89 -0.74022 -0.00001 0.00000 -0.00349 -0.00349 -0.74371 D90 -2.75934 -0.00001 0.00000 -0.00359 -0.00359 -2.76293 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.010070 0.001800 NO RMS Displacement 0.002540 0.001200 NO Predicted change in Energy=-6.381311D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217251 -1.072041 -0.801540 2 6 0 -0.849613 0.312597 -0.889501 3 6 0 -1.973230 1.264660 -0.737949 4 6 0 -2.523005 0.949545 0.692086 5 6 0 -2.696803 -0.554559 1.011834 6 6 0 -1.480424 -1.457317 0.618063 7 6 0 1.085761 -0.867817 -0.904013 8 6 0 0.520976 0.389921 -0.645887 9 6 0 1.273317 1.531004 -0.042980 10 6 0 2.725873 1.141722 0.280446 11 6 0 2.799642 -0.280264 0.856542 12 6 0 2.306902 -1.319415 -0.165709 13 1 0 -1.667122 2.321108 -0.810970 14 1 0 -1.830212 1.393165 1.431967 15 1 0 -2.887359 -0.672693 2.092977 16 1 0 -1.734435 -2.522660 0.736892 17 1 0 1.254673 2.396275 -0.735539 18 1 0 3.340519 1.201430 -0.638372 19 1 0 3.834790 -0.514284 1.163036 20 1 0 2.090349 -2.278594 0.348727 21 1 0 -2.760218 1.101614 -1.497287 22 1 0 -3.493419 1.460133 0.819610 23 1 0 -3.595907 -0.931704 0.489916 24 1 0 -0.626392 -1.252941 1.289140 25 1 0 3.116900 -1.544229 -0.890819 26 1 0 2.181838 -0.339734 1.773265 27 1 0 3.161146 1.865281 0.992579 28 1 0 0.756516 1.868400 0.878785 29 1 0 -1.809538 -1.550411 -1.566904 30 1 0 0.807194 -1.481578 -1.755595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435311 0.000000 3 C 2.456771 1.480510 0.000000 4 C 2.832441 2.389008 1.564146 0.000000 5 C 2.396912 2.789111 2.625806 1.547505 0.000000 6 C 1.494313 2.408998 3.080713 2.624012 1.565121 7 C 2.314319 2.266993 3.732622 4.344367 4.251633 8 C 2.276619 1.394217 2.644752 3.371820 3.740880 9 C 3.681600 2.589969 3.330764 3.910303 4.606957 10 C 4.649695 3.852314 4.809763 5.268501 5.728675 11 C 4.417191 4.088668 5.263982 5.465349 5.505475 12 C 3.589586 3.626421 5.032340 5.404812 5.196987 13 H 3.422855 2.169932 1.102323 2.207465 3.557010 14 H 3.382531 2.741972 2.178418 1.106429 2.172814 15 H 3.365556 3.744112 3.550086 2.174144 1.104146 16 H 2.176821 3.386258 4.071360 3.560906 2.207977 17 H 4.259574 2.965373 3.420514 4.289754 5.232102 18 H 5.095935 4.290722 5.315058 6.017846 6.500456 19 H 5.449199 5.180760 6.364864 6.541112 6.533467 20 H 3.703930 4.109848 5.499836 5.641082 5.131162 21 H 2.754921 2.154614 1.105679 2.207431 3.007095 22 H 3.771071 3.350762 2.185217 1.103932 2.174979 23 H 2.710269 3.315601 2.994119 2.175107 1.105904 24 H 2.180087 2.692064 3.501625 2.967246 2.202552 25 H 4.360710 4.379615 5.815725 6.366554 6.196666 26 H 4.326626 4.087242 5.113206 4.996672 4.942374 27 H 5.569298 4.694597 5.451357 5.765279 6.338104 28 H 3.919877 2.850790 3.229527 3.410924 4.220645 29 H 1.079549 2.202528 2.939148 3.444104 2.903248 30 H 2.275152 2.591176 4.038340 4.794968 4.560265 6 7 8 9 10 6 C 0.000000 7 C 3.041305 0.000000 8 C 3.002577 1.402682 0.000000 9 C 4.117053 2.555561 1.493847 0.000000 10 C 4.955999 2.851518 2.506964 1.538202 0.000000 11 C 4.445368 2.526294 2.810473 2.533673 1.536025 12 C 3.870034 1.496736 2.518320 3.034510 2.536097 13 H 4.043945 4.213818 2.923100 3.140104 4.677665 14 H 2.984969 4.367120 3.294247 3.438947 4.706074 15 H 2.184141 4.980532 4.499697 5.170088 6.171365 16 H 1.101633 3.658494 3.934728 5.107539 5.790543 17 H 4.915604 3.272798 2.138177 1.108458 2.184161 18 H 5.647040 3.071853 2.934011 2.176335 1.107059 19 H 5.425662 3.457577 3.882158 3.492682 2.179683 20 H 3.673889 2.137486 3.251640 3.915866 3.479528 21 H 3.558189 4.361443 3.463759 4.309151 5.767073 22 H 3.550251 5.418405 4.405497 4.844672 6.250734 23 H 2.183565 4.885195 4.470511 5.482540 6.656416 24 H 1.105208 2.808863 2.785638 3.624056 4.241410 25 H 4.839387 2.140848 3.246498 3.684384 2.956196 26 H 3.999456 2.940760 3.023765 2.761126 2.172371 27 H 5.720498 3.920983 3.439732 2.178996 1.104597 28 H 4.016500 3.282324 2.136820 1.109311 2.182759 29 H 2.211576 3.047641 3.169300 4.617516 5.588402 30 H 3.296671 1.086045 2.194512 3.496565 3.835166 11 12 13 14 15 11 C 0.000000 12 C 1.538709 0.000000 13 H 5.431364 5.427950 0.000000 14 H 4.956513 5.198690 2.432786 0.000000 15 H 5.833074 5.700900 4.345656 2.412936 0.000000 16 H 5.059695 4.312180 5.085518 3.978188 2.567212 17 H 3.476422 3.903620 2.923735 3.901388 5.880093 18 H 2.173185 2.765219 5.134193 5.573107 7.054010 19 H 1.104643 2.179046 6.496706 5.983555 6.788017 20 H 2.180435 1.109758 6.051508 5.479600 5.513520 21 H 6.193718 5.771498 1.775684 3.087142 4.006785 22 H 6.529392 6.506955 2.595270 1.773618 2.556896 23 H 6.439086 5.951749 3.999163 3.067597 1.771702 24 H 3.587611 3.274939 4.274039 2.910576 2.468767 25 H 2.179800 1.110145 6.150941 6.204638 6.761193 26 H 1.107068 2.176014 5.345358 4.383602 5.090171 27 H 2.180036 3.494805 5.174238 5.032853 6.651060 28 H 2.965066 3.695515 2.989020 2.687568 4.605349 29 H 5.360122 4.354513 3.947199 4.202177 3.914948 30 H 3.498037 2.191611 4.634110 5.037917 5.395880 16 17 18 19 20 16 H 0.000000 17 H 5.941274 0.000000 18 H 6.443241 2.405795 0.000000 19 H 5.935608 4.328158 2.536346 0.000000 20 H 3.852170 4.871179 3.827252 2.611314 0.000000 21 H 4.379401 4.286694 6.161711 7.292639 6.193672 22 H 4.354711 5.083229 6.992520 7.597296 6.736340 23 H 2.461141 6.008769 7.344201 7.472790 5.845302 24 H 1.773393 4.577609 5.047338 4.523678 3.052380 25 H 5.209820 4.361143 2.766293 2.407172 1.769060 26 H 4.601785 3.826157 3.087672 1.770621 2.407666 27 H 6.579219 2.627354 1.769993 2.478948 4.328147 28 H 5.050384 1.769987 3.069802 3.903044 4.388352 29 H 2.501677 5.065262 5.912519 6.354886 4.405566 30 H 3.708938 4.034661 3.855445 4.315137 2.590346 21 22 23 24 25 21 H 0.000000 22 H 2.456447 0.000000 23 H 2.963400 2.416627 0.000000 24 H 4.226265 3.975056 3.091919 0.000000 25 H 6.473700 7.459763 6.880653 4.341579 0.000000 26 H 6.099009 6.029719 5.948087 2.992404 3.069608 27 H 6.468784 6.669130 7.330318 4.914947 3.895370 28 H 4.312898 4.269909 5.189931 3.438545 4.510980 29 H 2.818134 4.194554 2.793640 3.105690 4.972617 30 H 4.412032 5.812109 4.973125 3.373108 2.467084 26 27 28 29 30 26 H 0.000000 27 H 2.535864 0.000000 28 H 2.776237 2.407323 0.000000 29 H 5.343552 6.551764 4.924865 0.000000 30 H 3.955541 4.928998 4.262027 2.624429 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 -1.206924 -1.037445 -0.867835 2 6 0 -0.830485 0.347465 -0.888679 3 6 0 -1.951860 1.298825 -0.717381 4 6 0 -2.530691 0.925472 0.686938 5 6 0 -2.718411 -0.589980 0.937815 6 6 0 -1.499375 -1.482164 0.528471 7 6 0 1.098661 -0.842836 -0.917559 8 6 0 0.535542 0.405937 -0.615931 9 6 0 1.282043 1.515332 0.050072 10 6 0 2.726065 1.103697 0.383872 11 6 0 2.781354 -0.342290 0.899075 12 6 0 2.303004 -1.333278 -0.176448 13 1 0 -1.638928 2.355582 -0.738700 14 1 0 -1.849980 1.332505 1.458392 15 1 0 -2.930357 -0.753610 2.009002 16 1 0 -1.761148 -2.550102 0.596151 17 1 0 1.281224 2.409840 -0.604552 18 1 0 3.358588 1.199387 -0.519643 19 1 0 3.809182 -0.595569 1.214759 20 1 0 2.071615 -2.312487 0.291711 21 1 0 -2.724917 1.173507 -1.497897 22 1 0 -3.500719 1.435896 0.818007 23 1 0 -3.609244 -0.938786 0.383040 24 1 0 -0.657373 -1.312141 1.223891 25 1 0 3.125634 -1.531391 -0.895093 26 1 0 2.145715 -0.437633 1.800448 27 1 0 3.151293 1.793151 1.134850 28 1 0 0.749348 1.815651 0.975607 29 1 0 -1.786840 -1.478697 -1.664340 30 1 0 0.833362 -1.417508 -1.800091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7141739 0.6679943 0.5894299 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 416.1903653815 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_ts_opt_tsb_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 0.000046 -0.000049 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) = 0.880377490526E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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 0.000030076 -0.000003941 -0.000008126 2 6 0.000047834 0.000029229 -0.000118471 3 6 -0.000014250 0.000010684 0.000037837 4 6 0.000005116 0.000010255 0.000010028 5 6 -0.000003246 0.000005137 0.000017950 6 6 0.000042565 -0.000011255 0.000016892 7 6 -0.000093494 -0.000093986 0.000094261 8 6 0.000001614 0.000092959 -0.000038540 9 6 -0.000005929 -0.000000666 0.000005651 10 6 0.000019497 -0.000003465 -0.000021230 11 6 -0.000014597 0.000002213 0.000025939 12 6 -0.000009319 -0.000015788 0.000007748 13 1 -0.000009757 0.000000978 -0.000021205 14 1 0.000020981 -0.000010687 -0.000014291 15 1 -0.000031091 -0.000008381 -0.000006677 16 1 -0.000003118 0.000001829 0.000010065 17 1 -0.000007985 0.000016506 0.000020485 18 1 0.000008300 -0.000010451 0.000005587 19 1 -0.000002973 -0.000017528 -0.000001290 20 1 0.000027757 -0.000015323 -0.000019457 21 1 -0.000005797 -0.000016825 0.000011198 22 1 0.000007921 0.000008752 0.000022781 23 1 0.000015297 0.000001283 -0.000028388 24 1 0.000005805 -0.000001518 -0.000008932 25 1 -0.000000964 0.000035093 -0.000013598 26 1 -0.000000319 0.000016871 0.000000685 27 1 -0.000011579 0.000010821 -0.000003102 28 1 -0.000002705 -0.000022913 0.000007650 29 1 -0.000000357 -0.000012401 0.000004004 30 1 -0.000015286 0.000002521 0.000004547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118471 RMS 0.000028269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122389 RMS 0.000020150 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12882 0.00097 0.00250 0.00439 0.00515 Eigenvalues --- 0.01283 0.01308 0.01551 0.01937 0.02036 Eigenvalues --- 0.02527 0.03001 0.03030 0.03057 0.03074 Eigenvalues --- 0.03169 0.03274 0.03361 0.03422 0.03516 Eigenvalues --- 0.03575 0.03626 0.03874 0.03910 0.04342 Eigenvalues --- 0.04489 0.05220 0.05477 0.05847 0.05927 Eigenvalues --- 0.06103 0.06308 0.06634 0.06837 0.06922 Eigenvalues --- 0.07264 0.07346 0.07521 0.07658 0.07822 Eigenvalues --- 0.08595 0.09222 0.09484 0.09499 0.09705 Eigenvalues --- 0.11366 0.11542 0.14253 0.15183 0.15743 Eigenvalues --- 0.16229 0.18133 0.19598 0.23828 0.24029 Eigenvalues --- 0.24439 0.24929 0.25318 0.25332 0.25353 Eigenvalues --- 0.25408 0.25455 0.25485 0.25607 0.25678 Eigenvalues --- 0.26101 0.26581 0.26916 0.26943 0.27460 Eigenvalues --- 0.27582 0.28422 0.31711 0.32012 0.34049 Eigenvalues --- 0.35241 0.36202 0.36536 0.39232 0.42071 Eigenvalues --- 0.42613 0.44635 0.58142 0.75371 Eigenvectors required to have negative eigenvalues: A5 A6 A34 D2 A35 1 0.40188 -0.32770 0.31542 -0.29525 -0.24930 R5 D50 R17 D4 D51 1 0.22580 -0.19919 -0.19087 -0.17975 -0.17949 RFO step: Lambda0=1.167423794D-07 Lambda=-1.07040227D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00230607 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71234 0.00000 0.00000 0.00003 0.00003 2.71238 R2 2.82384 -0.00001 0.00000 0.00007 0.00007 2.82391 R3 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R4 2.79776 -0.00001 0.00000 0.00005 0.00005 2.79780 R5 2.63469 -0.00009 0.00000 0.00006 0.00006 2.63475 R6 2.95581 0.00001 0.00000 0.00001 0.00001 2.95582 R7 2.08309 0.00000 0.00000 -0.00003 -0.00003 2.08306 R8 2.08943 0.00000 0.00000 0.00000 0.00000 2.08944 R9 2.92436 0.00002 0.00000 -0.00003 -0.00003 2.92433 R10 2.09085 0.00000 0.00000 0.00001 0.00001 2.09086 R11 2.08613 0.00000 0.00000 -0.00004 -0.00004 2.08609 R12 2.95765 0.00002 0.00000 0.00001 0.00001 2.95766 R13 2.08653 0.00000 0.00000 -0.00003 -0.00003 2.08650 R14 2.08986 0.00000 0.00000 0.00001 0.00001 2.08987 R15 2.08179 0.00000 0.00000 -0.00002 -0.00002 2.08177 R16 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 R17 2.65068 0.00001 0.00000 -0.00002 -0.00002 2.65066 R18 2.82842 0.00000 0.00000 -0.00003 -0.00003 2.82840 R19 2.05233 0.00000 0.00000 0.00001 0.00001 2.05233 R20 2.82296 -0.00001 0.00000 0.00000 0.00000 2.82296 R21 2.90678 0.00001 0.00000 0.00006 0.00006 2.90684 R22 2.09468 0.00000 0.00000 0.00003 0.00003 2.09472 R23 2.09629 0.00000 0.00000 0.00000 0.00000 2.09630 R24 2.90267 0.00002 0.00000 0.00001 0.00001 2.90267 R25 2.09204 0.00000 0.00000 -0.00003 -0.00003 2.09200 R26 2.08739 0.00000 0.00000 0.00005 0.00005 2.08743 R27 2.90774 0.00001 0.00000 -0.00007 -0.00007 2.90767 R28 2.08747 0.00000 0.00000 0.00000 0.00000 2.08748 R29 2.09206 0.00000 0.00000 0.00000 0.00000 2.09205 R30 2.09714 0.00000 0.00000 -0.00008 -0.00008 2.09706 R31 2.09787 0.00000 0.00000 0.00007 0.00007 2.09794 A1 1.93056 -0.00001 0.00000 0.00000 0.00000 1.93057 A2 2.12299 0.00000 0.00000 0.00001 0.00001 2.12301 A3 2.05178 0.00000 0.00000 -0.00003 -0.00003 2.05174 A4 2.00391 0.00004 0.00000 -0.00003 -0.00003 2.00387 A5 1.86982 -0.00010 0.00000 -0.00010 -0.00010 1.86972 A6 2.33578 0.00005 0.00000 -0.00004 -0.00004 2.33574 A7 1.80369 -0.00003 0.00000 -0.00020 -0.00020 1.80348 A8 1.98097 0.00002 0.00000 0.00013 0.00013 1.98110 A9 1.95526 0.00000 0.00000 -0.00004 -0.00004 1.95522 A10 1.92970 0.00001 0.00000 0.00012 0.00012 1.92982 A11 1.92623 0.00001 0.00000 -0.00003 -0.00003 1.92620 A12 1.86867 -0.00001 0.00000 0.00002 0.00002 1.86869 A13 2.00887 0.00001 0.00000 -0.00035 -0.00035 2.00852 A14 1.88653 0.00000 0.00000 0.00002 0.00002 1.88655 A15 1.89801 -0.00001 0.00000 0.00016 0.00016 1.89817 A16 1.89848 -0.00001 0.00000 0.00001 0.00001 1.89849 A17 1.90387 0.00000 0.00000 0.00017 0.00017 1.90405 A18 1.86265 0.00000 0.00000 0.00002 0.00002 1.86267 A19 2.00573 0.00000 0.00000 -0.00031 -0.00031 2.00542 A20 1.90254 0.00000 0.00000 0.00015 0.00015 1.90269 A21 1.90208 0.00000 0.00000 0.00001 0.00001 1.90209 A22 1.89522 0.00000 0.00000 0.00015 0.00015 1.89537 A23 1.89274 0.00000 0.00000 0.00001 0.00001 1.89275 A24 1.86012 0.00000 0.00000 0.00001 0.00001 1.86013 A25 1.79997 -0.00001 0.00000 -0.00012 -0.00012 1.79985 A26 1.97405 0.00000 0.00000 0.00004 0.00004 1.97410 A27 1.97476 0.00001 0.00000 -0.00001 -0.00001 1.97475 A28 1.92993 0.00001 0.00000 0.00006 0.00006 1.92999 A29 1.91891 0.00000 0.00000 0.00002 0.00002 1.91893 A30 1.86660 0.00000 0.00000 0.00001 0.00001 1.86661 A31 2.10398 -0.00001 0.00000 -0.00014 -0.00014 2.10384 A32 2.15047 -0.00001 0.00000 0.00009 0.00010 2.15057 A33 2.01035 0.00002 0.00000 0.00002 0.00002 2.01037 A34 1.89013 -0.00012 0.00000 -0.00009 -0.00009 1.89005 A35 2.22430 0.00008 0.00000 -0.00016 -0.00016 2.22415 A36 2.16086 0.00004 0.00000 0.00022 0.00021 2.16107 A37 1.94672 -0.00002 0.00000 0.00045 0.00045 1.94717 A38 1.91308 0.00001 0.00000 -0.00017 -0.00017 1.91291 A39 1.91034 0.00000 0.00000 -0.00004 -0.00004 1.91030 A40 1.92283 0.00001 0.00000 -0.00011 -0.00011 1.92272 A41 1.92005 0.00000 0.00000 -0.00010 -0.00010 1.91994 A42 1.84825 0.00000 0.00000 -0.00005 -0.00005 1.84820 A43 1.93746 0.00000 0.00000 0.00031 0.00030 1.93776 A44 1.91360 0.00001 0.00000 0.00009 0.00009 1.91370 A45 1.91973 -0.00001 0.00000 -0.00023 -0.00023 1.91950 A46 1.91192 0.00000 0.00000 0.00003 0.00003 1.91195 A47 1.92377 0.00000 0.00000 -0.00017 -0.00017 1.92360 A48 1.85560 0.00000 0.00000 -0.00004 -0.00004 1.85555 A49 1.93976 0.00001 0.00000 -0.00015 -0.00016 1.93961 A50 1.92324 0.00000 0.00000 0.00003 0.00003 1.92327 A51 1.91081 -0.00001 0.00000 0.00002 0.00002 1.91083 A52 1.91914 -0.00001 0.00000 -0.00001 -0.00001 1.91913 A53 1.91256 0.00000 0.00000 0.00009 0.00009 1.91265 A54 1.85648 0.00000 0.00000 0.00004 0.00004 1.85652 A55 1.96623 -0.00001 0.00000 -0.00027 -0.00027 1.96597 A56 1.90735 0.00001 0.00000 0.00036 0.00036 1.90771 A57 1.91155 0.00000 0.00000 -0.00022 -0.00022 1.91133 A58 1.91583 0.00000 0.00000 0.00021 0.00021 1.91604 A59 1.91458 0.00000 0.00000 -0.00009 -0.00009 1.91448 A60 1.84432 0.00000 0.00000 0.00003 0.00003 1.84435 D1 -1.31754 -0.00001 0.00000 0.00023 0.00023 -1.31731 D2 1.47868 -0.00002 0.00000 -0.00018 -0.00018 1.47850 D3 1.20139 -0.00001 0.00000 0.00019 0.00019 1.20158 D4 -2.28557 -0.00002 0.00000 -0.00021 -0.00021 -2.28579 D5 1.08954 -0.00001 0.00000 0.00004 0.00004 1.08959 D6 -3.10859 -0.00001 0.00000 0.00007 0.00007 -3.10852 D7 -0.98266 -0.00001 0.00000 0.00010 0.00010 -0.98256 D8 -1.45759 -0.00001 0.00000 0.00006 0.00006 -1.45753 D9 0.62747 -0.00001 0.00000 0.00008 0.00008 0.62755 D10 2.75339 -0.00001 0.00000 0.00012 0.00012 2.75351 D11 1.05283 0.00000 0.00000 0.00038 0.00038 1.05320 D12 -3.13967 -0.00001 0.00000 0.00046 0.00046 -3.13921 D13 -1.02066 0.00000 0.00000 0.00055 0.00055 -1.02010 D14 -1.62371 0.00005 0.00000 0.00094 0.00094 -1.62277 D15 0.46698 0.00004 0.00000 0.00102 0.00102 0.46800 D16 2.58599 0.00005 0.00000 0.00111 0.00111 2.58711 D17 0.37852 -0.00002 0.00000 0.00022 0.00022 0.37874 D18 -2.63126 0.00001 0.00000 0.00047 0.00047 -2.63079 D19 3.08008 -0.00004 0.00000 -0.00030 -0.00030 3.07978 D20 0.07030 -0.00001 0.00000 -0.00005 -0.00005 0.07025 D21 -0.79579 0.00001 0.00000 -0.00117 -0.00117 -0.79696 D22 1.32998 0.00000 0.00000 -0.00139 -0.00139 1.32859 D23 -2.93734 0.00000 0.00000 -0.00127 -0.00127 -2.93861 D24 -2.92131 0.00001 0.00000 -0.00126 -0.00126 -2.92257 D25 -0.79554 0.00000 0.00000 -0.00148 -0.00148 -0.79702 D26 1.22033 0.00000 0.00000 -0.00137 -0.00137 1.21896 D27 1.29770 0.00000 0.00000 -0.00135 -0.00135 1.29635 D28 -2.85972 -0.00001 0.00000 -0.00156 -0.00156 -2.86129 D29 -0.84385 -0.00001 0.00000 -0.00145 -0.00145 -0.84530 D30 0.81091 0.00002 0.00000 0.00151 0.00151 0.81242 D31 2.94243 0.00001 0.00000 0.00160 0.00160 2.94403 D32 -1.31703 0.00001 0.00000 0.00170 0.00170 -1.31533 D33 -1.30839 0.00002 0.00000 0.00172 0.00172 -1.30666 D34 0.82314 0.00002 0.00000 0.00182 0.00182 0.82496 D35 2.84686 0.00002 0.00000 0.00192 0.00192 2.84878 D36 2.94932 0.00002 0.00000 0.00160 0.00160 2.95092 D37 -1.20234 0.00002 0.00000 0.00170 0.00170 -1.20065 D38 0.82138 0.00002 0.00000 0.00180 0.00180 0.82318 D39 -0.88049 -0.00001 0.00000 -0.00087 -0.00087 -0.88136 D40 -2.99578 -0.00001 0.00000 -0.00089 -0.00088 -2.99666 D41 1.23018 -0.00001 0.00000 -0.00094 -0.00094 1.22923 D42 -3.01597 -0.00001 0.00000 -0.00097 -0.00097 -3.01693 D43 1.15193 -0.00001 0.00000 -0.00098 -0.00098 1.15095 D44 -0.90530 -0.00001 0.00000 -0.00104 -0.00104 -0.90633 D45 1.25250 -0.00001 0.00000 -0.00106 -0.00106 1.25144 D46 -0.86279 -0.00001 0.00000 -0.00108 -0.00108 -0.86386 D47 -2.92002 -0.00001 0.00000 -0.00113 -0.00113 -2.92115 D48 -2.62742 -0.00001 0.00000 -0.00051 -0.00051 -2.62793 D49 0.38825 -0.00003 0.00000 -0.00078 -0.00078 0.38747 D50 0.72898 0.00001 0.00000 -0.00037 -0.00037 0.72861 D51 -2.53853 -0.00001 0.00000 -0.00064 -0.00064 -2.53918 D52 0.01304 0.00002 0.00000 0.00384 0.00384 0.01688 D53 2.14756 0.00003 0.00000 0.00419 0.00419 2.15174 D54 -2.12289 0.00003 0.00000 0.00430 0.00430 -2.11859 D55 2.95626 0.00000 0.00000 0.00373 0.00373 2.95999 D56 -1.19241 0.00001 0.00000 0.00407 0.00407 -1.18833 D57 0.82033 0.00001 0.00000 0.00419 0.00419 0.82452 D58 2.97117 -0.00002 0.00000 -0.00324 -0.00324 2.96793 D59 -1.17772 -0.00002 0.00000 -0.00320 -0.00320 -1.18091 D60 0.84227 -0.00001 0.00000 -0.00338 -0.00338 0.83889 D61 -0.01967 0.00002 0.00000 -0.00293 -0.00293 -0.02260 D62 2.11463 0.00003 0.00000 -0.00289 -0.00289 2.11174 D63 -2.14857 0.00003 0.00000 -0.00307 -0.00307 -2.15164 D64 -0.70168 0.00000 0.00000 0.00332 0.00332 -0.69836 D65 1.41312 0.00000 0.00000 0.00362 0.00362 1.41674 D66 -2.83552 0.00000 0.00000 0.00348 0.00348 -2.83204 D67 -2.83036 -0.00001 0.00000 0.00330 0.00330 -2.82706 D68 -0.71556 -0.00001 0.00000 0.00360 0.00360 -0.71196 D69 1.31898 -0.00001 0.00000 0.00347 0.00347 1.32245 D70 1.42161 -0.00001 0.00000 0.00349 0.00349 1.42510 D71 -2.74678 -0.00001 0.00000 0.00379 0.00379 -2.74299 D72 -0.71224 -0.00001 0.00000 0.00366 0.00366 -0.70858 D73 1.09287 0.00000 0.00000 -0.00042 -0.00042 1.09246 D74 -3.05837 0.00000 0.00000 -0.00052 -0.00052 -3.05889 D75 -1.02236 0.00000 0.00000 -0.00044 -0.00044 -1.02280 D76 -1.02292 0.00000 0.00000 -0.00075 -0.00075 -1.02367 D77 1.10903 -0.00001 0.00000 -0.00085 -0.00085 1.10818 D78 -3.13815 -0.00001 0.00000 -0.00077 -0.00077 -3.13892 D79 -3.05882 0.00000 0.00000 -0.00062 -0.00062 -3.05944 D80 -0.92687 -0.00001 0.00000 -0.00072 -0.00072 -0.92760 D81 1.10913 -0.00001 0.00000 -0.00064 -0.00064 1.10849 D82 -0.72817 0.00000 0.00000 -0.00321 -0.00321 -0.73138 D83 -2.85791 -0.00001 0.00000 -0.00363 -0.00363 -2.86155 D84 1.40605 -0.00001 0.00000 -0.00374 -0.00374 1.40231 D85 -2.86249 0.00000 0.00000 -0.00313 -0.00313 -2.86562 D86 1.29095 -0.00001 0.00000 -0.00356 -0.00356 1.28739 D87 -0.72827 -0.00001 0.00000 -0.00366 -0.00366 -0.73193 D88 1.38604 0.00000 0.00000 -0.00322 -0.00322 1.38281 D89 -0.74371 -0.00001 0.00000 -0.00365 -0.00365 -0.74736 D90 -2.76293 -0.00001 0.00000 -0.00376 -0.00376 -2.76669 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.008826 0.001800 NO RMS Displacement 0.002306 0.001200 NO Predicted change in Energy=-4.768230D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217302 -1.072448 -0.801178 2 6 0 -0.849846 0.312187 -0.890208 3 6 0 -1.973468 1.264221 -0.738260 4 6 0 -2.521460 0.949989 0.692661 5 6 0 -2.695876 -0.553985 1.012607 6 6 0 -1.479598 -1.456896 0.618849 7 6 0 1.085492 -0.868175 -0.905063 8 6 0 0.520875 0.389681 -0.647205 9 6 0 1.273176 1.531062 -0.044818 10 6 0 2.724775 1.141442 0.282616 11 6 0 2.797291 -0.281177 0.857317 12 6 0 2.307318 -1.319066 -0.167487 13 1 0 -1.667751 2.320675 -0.812554 14 1 0 -1.827125 1.393051 1.431439 15 1 0 -2.886632 -0.672047 2.093705 16 1 0 -1.733372 -2.522190 0.738533 17 1 0 1.256778 2.395009 -0.739113 18 1 0 3.342372 1.202510 -0.634109 19 1 0 3.831698 -0.515444 1.166124 20 1 0 2.093064 -2.280088 0.344376 21 1 0 -2.761294 1.100268 -1.496535 22 1 0 -3.491207 1.461441 0.821621 23 1 0 -3.594995 -0.930904 0.490542 24 1 0 -0.625219 -1.251928 1.289300 25 1 0 3.118028 -1.539941 -0.893067 26 1 0 2.177168 -0.341779 1.772395 27 1 0 3.157569 1.864230 0.997077 28 1 0 0.754696 1.870766 0.875158 29 1 0 -1.810027 -1.551350 -1.565872 30 1 0 0.806342 -1.482499 -1.756053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435328 0.000000 3 C 2.456780 1.480534 0.000000 4 C 2.832426 2.388841 1.564152 0.000000 5 C 2.396832 2.789048 2.625506 1.547489 0.000000 6 C 1.494349 2.409045 3.080605 2.623742 1.565128 7 C 2.314170 2.266939 3.732582 4.343794 4.251461 8 C 2.276574 1.394249 2.644779 3.371200 3.740718 9 C 3.681416 2.589896 3.330579 3.909064 4.606402 10 C 4.649290 3.852414 4.809443 5.265717 5.726326 11 C 4.415164 4.087485 5.262533 5.461868 5.502129 12 C 3.589615 3.626430 5.032323 5.404217 5.197107 13 H 3.422911 2.170028 1.102306 2.207549 3.556954 14 H 3.381590 2.741056 2.178442 1.106435 2.172809 15 H 3.365611 3.744457 3.550075 2.174230 1.104128 16 H 2.176876 3.386312 4.071298 3.560788 2.208021 17 H 4.260068 2.966284 3.422450 4.291054 5.233408 18 H 5.098429 4.293362 5.317218 6.017360 6.500568 19 H 5.447287 5.179801 6.363477 6.537147 6.529493 20 H 3.705295 4.111546 5.501900 5.643450 5.134190 21 H 2.754656 2.154608 1.105682 2.207416 3.006098 22 H 3.771567 3.350811 2.185328 1.103913 2.175079 23 H 2.709613 3.314753 2.992971 2.175106 1.105909 24 H 2.180109 2.692057 3.501396 2.966504 2.202567 25 H 4.361430 4.378859 5.814689 6.365383 6.197191 26 H 4.321989 4.084108 5.109833 4.991152 4.936483 27 H 5.567522 4.693619 5.449674 5.760198 6.333310 28 H 3.919361 2.849604 3.227056 3.407981 4.219568 29 H 1.079548 2.202553 2.939233 3.444387 2.903105 30 H 2.274876 2.591051 4.038281 4.794525 4.559950 6 7 8 9 10 6 C 0.000000 7 C 3.041149 0.000000 8 C 3.002438 1.402671 0.000000 9 C 4.116565 2.555697 1.493846 0.000000 10 C 4.953904 2.852436 2.507367 1.538232 0.000000 11 C 4.441955 2.526026 2.809930 2.533966 1.536029 12 C 3.870149 1.496723 2.518199 3.034423 2.535934 13 H 4.044053 4.213986 2.923382 3.140376 4.678063 14 H 2.983836 4.365287 3.292509 3.436604 4.701372 15 H 2.184246 4.980849 4.500107 5.170201 6.169010 16 H 1.101624 3.658301 3.934577 5.107036 5.788362 17 H 4.916196 3.271888 2.138069 1.108476 2.184119 18 H 5.647454 3.074844 2.936275 2.176415 1.107041 19 H 5.421781 3.457729 3.881877 3.492936 2.179710 20 H 3.676533 2.137708 3.253103 3.917723 3.479906 21 H 3.557624 4.361464 3.463947 4.309294 5.767498 22 H 3.550264 5.418000 4.404875 4.843027 6.247509 23 H 2.183583 4.884528 4.469765 5.481512 6.654122 24 H 1.105205 2.808741 2.785402 3.623369 4.238407 25 H 4.840552 2.140704 3.244856 3.681584 2.954097 26 H 3.993255 2.938985 3.022054 2.761702 2.172386 27 H 5.716315 3.921439 3.439494 2.178872 1.104621 28 H 4.016354 3.283354 2.136791 1.109313 2.182712 29 H 2.211586 3.047528 3.169330 4.617467 5.588601 30 H 3.296413 1.086049 2.194560 3.496828 3.836877 11 12 13 14 15 11 C 0.000000 12 C 1.538672 0.000000 13 H 5.430903 5.428168 0.000000 14 H 4.951553 5.196707 2.433391 0.000000 15 H 5.829959 5.701644 4.346079 2.413666 0.000000 16 H 5.056002 4.312257 5.085618 3.977187 2.567007 17 H 3.476167 3.901889 2.926395 3.902008 5.882137 18 H 2.173199 2.765397 5.136485 5.570143 7.053753 19 H 1.104645 2.179005 6.496360 5.977878 6.783871 20 H 2.180525 1.109718 6.053862 5.481016 5.517547 21 H 6.192486 5.771514 1.775686 3.087301 4.005825 22 H 6.525581 6.506339 2.594957 1.773620 2.556458 23 H 6.435681 5.951552 3.998136 3.067804 1.771698 24 H 3.583649 3.275135 4.274126 2.908728 2.469275 25 H 2.179725 1.110181 6.149351 6.201637 6.762395 26 H 1.107066 2.176046 5.343597 4.377242 5.084721 27 H 2.179932 3.494640 5.173666 5.025719 6.645876 28 H 2.967048 3.697671 2.986476 2.683926 4.605435 29 H 5.358410 4.354534 3.947190 4.201626 3.914684 30 H 3.498107 2.191616 4.634163 5.036273 5.395881 16 17 18 19 20 16 H 0.000000 17 H 5.941656 0.000000 18 H 6.443657 2.404742 0.000000 19 H 5.931262 4.327919 2.536069 0.000000 20 H 3.854294 4.871330 3.827100 2.609998 0.000000 21 H 4.378853 4.288933 6.165142 7.291628 6.195204 22 H 4.355020 5.084368 6.991710 7.592872 6.738760 23 H 2.461571 6.009446 7.344614 7.468922 5.847707 24 H 1.773390 4.577829 5.046340 4.519037 3.055987 25 H 5.211815 4.355661 2.763770 2.408151 1.769077 26 H 4.595148 3.826852 3.087684 1.770648 2.409016 27 H 6.574863 2.628515 1.769970 2.479088 4.328345 28 H 5.050466 1.769968 3.069286 3.904690 4.393467 29 H 2.501737 5.065823 5.916007 6.353422 4.406157 30 H 3.708647 4.033873 3.859985 4.315912 2.589131 21 22 23 24 25 21 H 0.000000 22 H 2.457044 0.000000 23 H 2.961282 2.417374 0.000000 24 H 4.225698 3.974290 3.092029 0.000000 25 H 6.473121 7.458581 6.881132 4.342530 0.000000 26 H 6.095393 6.023790 5.942060 2.985820 3.070098 27 H 6.467973 6.663276 7.325740 4.909717 3.893917 28 H 4.310543 4.265924 5.188169 3.439026 4.510529 29 H 2.817942 4.195640 2.792831 3.105709 4.973783 30 H 4.412037 5.812066 4.972245 3.372937 2.468184 26 27 28 29 30 26 H 0.000000 27 H 2.535504 0.000000 28 H 2.779175 2.405973 0.000000 29 H 5.338990 6.550718 4.924155 0.000000 30 H 3.953524 4.930374 4.262666 2.624175 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 -1.206679 -1.038172 -0.867331 2 6 0 -0.830634 0.346843 -0.889467 3 6 0 -1.952200 1.297997 -0.718066 4 6 0 -2.529341 0.925643 0.687222 5 6 0 -2.717449 -0.589669 0.938554 6 6 0 -1.498322 -1.481876 0.529505 7 6 0 1.098689 -0.843069 -0.918270 8 6 0 0.535500 0.405793 -0.617191 9 6 0 1.281717 1.515759 0.048174 10 6 0 2.724739 1.103928 0.386168 11 6 0 2.778992 -0.342519 0.900202 12 6 0 2.303742 -1.332433 -0.177628 13 1 0 -1.639813 2.354867 -0.740829 14 1 0 -1.847217 1.332416 1.457573 15 1 0 -2.929676 -0.753062 2.009704 16 1 0 -1.759700 -2.549834 0.598218 17 1 0 1.283084 2.408885 -0.608365 18 1 0 3.360254 1.200809 -0.515095 19 1 0 3.806044 -0.595905 1.218323 20 1 0 2.074811 -2.313339 0.288084 21 1 0 -2.726021 1.171456 -1.497630 22 1 0 -3.498827 1.436722 0.819582 23 1 0 -3.608178 -0.938498 0.383616 24 1 0 -0.656057 -1.310964 1.224385 25 1 0 3.127220 -1.526589 -0.896438 26 1 0 2.140985 -0.438848 1.799792 27 1 0 3.147246 1.792738 1.139306 28 1 0 0.747244 1.818554 0.971879 29 1 0 -1.786891 -1.480228 -1.663173 30 1 0 0.832980 -1.418536 -1.800164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7134727 0.6682606 0.5897612 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 416.2111589585 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_ts_opt_tsb_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000113 0.000022 -0.000072 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) = 0.880370749252E-01 A.U. after 11 cycles NFock= 10 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 0.000016892 0.000003821 -0.000005330 2 6 0.000039463 0.000019558 -0.000103007 3 6 -0.000011099 0.000006649 0.000034384 4 6 0.000005819 0.000008391 0.000007929 5 6 -0.000000596 0.000005073 0.000016464 6 6 0.000039186 -0.000009960 0.000011429 7 6 -0.000081681 -0.000080736 0.000088371 8 6 0.000002237 0.000076503 -0.000042063 9 6 -0.000004773 0.000001328 0.000005661 10 6 0.000014181 0.000000825 -0.000011726 11 6 -0.000008057 0.000003879 0.000022818 12 6 -0.000002629 -0.000011335 0.000002825 13 1 -0.000004906 -0.000000035 -0.000016173 14 1 0.000013737 -0.000005591 -0.000010585 15 1 -0.000023261 -0.000006509 -0.000005106 16 1 -0.000004621 0.000001823 0.000007105 17 1 -0.000007631 0.000018303 0.000022819 18 1 0.000001037 -0.000017285 0.000000071 19 1 -0.000002889 -0.000011799 0.000001908 20 1 0.000019051 -0.000009498 -0.000012210 21 1 -0.000005474 -0.000009988 0.000009267 22 1 0.000004623 0.000004361 0.000015621 23 1 0.000011273 0.000000860 -0.000021019 24 1 0.000005082 -0.000003971 -0.000006974 25 1 -0.000001434 0.000023019 -0.000009876 26 1 -0.000003178 0.000011436 -0.000001516 27 1 -0.000003101 0.000012472 -0.000010338 28 1 -0.000003719 -0.000026683 0.000008263 29 1 0.000003161 -0.000013281 0.000002549 30 1 -0.000006693 0.000008368 -0.000001562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103007 RMS 0.000024222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097705 RMS 0.000016378 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12919 0.00108 0.00241 0.00446 0.00521 Eigenvalues --- 0.01245 0.01310 0.01556 0.01924 0.02051 Eigenvalues --- 0.02524 0.02996 0.03030 0.03056 0.03072 Eigenvalues --- 0.03150 0.03258 0.03355 0.03423 0.03509 Eigenvalues --- 0.03587 0.03627 0.03894 0.03912 0.04322 Eigenvalues --- 0.04489 0.05220 0.05476 0.05846 0.05923 Eigenvalues --- 0.06103 0.06301 0.06634 0.06837 0.06922 Eigenvalues --- 0.07255 0.07342 0.07520 0.07658 0.07822 Eigenvalues --- 0.08567 0.09221 0.09480 0.09497 0.09705 Eigenvalues --- 0.11366 0.11536 0.14253 0.15183 0.15743 Eigenvalues --- 0.16228 0.18103 0.19487 0.23828 0.24025 Eigenvalues --- 0.24439 0.24927 0.25318 0.25332 0.25353 Eigenvalues --- 0.25408 0.25455 0.25485 0.25607 0.25678 Eigenvalues --- 0.26100 0.26576 0.26916 0.26943 0.27459 Eigenvalues --- 0.27582 0.28422 0.31709 0.32012 0.34049 Eigenvalues --- 0.35239 0.36202 0.36535 0.39232 0.42069 Eigenvalues --- 0.42613 0.44632 0.58138 0.75348 Eigenvectors required to have negative eigenvalues: A5 A6 A34 D2 A35 1 0.40411 -0.32995 0.31708 -0.29717 -0.25034 R5 D50 R17 D4 D1 1 0.22671 -0.19467 -0.19174 -0.17958 -0.17801 RFO step: Lambda0=7.183941117D-08 Lambda=-6.33209284D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00151376 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71238 0.00000 0.00000 0.00003 0.00003 2.71241 R2 2.82391 -0.00001 0.00000 0.00006 0.00006 2.82397 R3 2.04005 0.00000 0.00000 -0.00001 -0.00001 2.04004 R4 2.79780 0.00000 0.00000 0.00005 0.00005 2.79785 R5 2.63475 -0.00008 0.00000 0.00005 0.00005 2.63480 R6 2.95582 0.00001 0.00000 0.00001 0.00001 2.95583 R7 2.08306 0.00000 0.00000 -0.00003 -0.00003 2.08303 R8 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 R9 2.92433 0.00001 0.00000 -0.00003 -0.00003 2.92430 R10 2.09086 0.00000 0.00000 0.00001 0.00001 2.09087 R11 2.08609 0.00000 0.00000 -0.00003 -0.00003 2.08606 R12 2.95766 0.00002 0.00000 0.00001 0.00001 2.95768 R13 2.08650 0.00000 0.00000 -0.00003 -0.00003 2.08647 R14 2.08987 0.00000 0.00000 0.00001 0.00001 2.08988 R15 2.08177 0.00000 0.00000 -0.00001 -0.00001 2.08176 R16 2.08854 0.00000 0.00000 -0.00001 -0.00001 2.08853 R17 2.65066 0.00001 0.00000 -0.00001 -0.00001 2.65065 R18 2.82840 0.00000 0.00000 0.00000 0.00000 2.82840 R19 2.05233 0.00000 0.00000 0.00001 0.00001 2.05234 R20 2.82296 -0.00001 0.00000 0.00001 0.00001 2.82297 R21 2.90684 0.00000 0.00000 0.00003 0.00003 2.90687 R22 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 R23 2.09630 0.00000 0.00000 0.00002 0.00002 2.09632 R24 2.90267 0.00001 0.00000 0.00001 0.00001 2.90269 R25 2.09200 0.00000 0.00000 -0.00002 -0.00002 2.09199 R26 2.08743 0.00000 0.00000 0.00001 0.00001 2.08745 R27 2.90767 0.00001 0.00000 -0.00004 -0.00004 2.90763 R28 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R29 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 R30 2.09706 0.00000 0.00000 -0.00007 -0.00007 2.09699 R31 2.09794 0.00000 0.00000 0.00006 0.00006 2.09799 A1 1.93057 -0.00001 0.00000 0.00003 0.00003 1.93060 A2 2.12301 0.00000 0.00000 0.00005 0.00005 2.12305 A3 2.05174 0.00000 0.00000 -0.00001 -0.00001 2.05173 A4 2.00387 0.00003 0.00000 -0.00002 -0.00002 2.00385 A5 1.86972 -0.00007 0.00000 -0.00010 -0.00010 1.86962 A6 2.33574 0.00003 0.00000 -0.00012 -0.00012 2.33562 A7 1.80348 -0.00003 0.00000 -0.00019 -0.00019 1.80329 A8 1.98110 0.00001 0.00000 0.00011 0.00011 1.98120 A9 1.95522 0.00000 0.00000 -0.00002 -0.00002 1.95519 A10 1.92982 0.00000 0.00000 0.00012 0.00012 1.92995 A11 1.92620 0.00001 0.00000 -0.00003 -0.00003 1.92616 A12 1.86869 0.00000 0.00000 0.00002 0.00002 1.86871 A13 2.00852 0.00001 0.00000 -0.00034 -0.00034 2.00817 A14 1.88655 0.00000 0.00000 0.00002 0.00002 1.88657 A15 1.89817 -0.00001 0.00000 0.00015 0.00015 1.89832 A16 1.89849 -0.00001 0.00000 0.00002 0.00002 1.89851 A17 1.90405 0.00000 0.00000 0.00016 0.00016 1.90420 A18 1.86267 0.00000 0.00000 0.00002 0.00002 1.86268 A19 2.00542 0.00000 0.00000 -0.00029 -0.00029 2.00513 A20 1.90269 0.00000 0.00000 0.00015 0.00015 1.90284 A21 1.90209 0.00000 0.00000 0.00000 0.00000 1.90209 A22 1.89537 0.00000 0.00000 0.00015 0.00015 1.89552 A23 1.89275 0.00000 0.00000 -0.00001 -0.00001 1.89274 A24 1.86013 0.00000 0.00000 0.00001 0.00001 1.86014 A25 1.79985 -0.00001 0.00000 -0.00009 -0.00010 1.79975 A26 1.97410 0.00000 0.00000 0.00003 0.00003 1.97413 A27 1.97475 0.00000 0.00000 0.00001 0.00001 1.97476 A28 1.92999 0.00000 0.00000 0.00003 0.00003 1.93002 A29 1.91893 0.00000 0.00000 0.00003 0.00003 1.91895 A30 1.86661 0.00000 0.00000 0.00000 0.00000 1.86661 A31 2.10384 -0.00001 0.00000 -0.00006 -0.00006 2.10377 A32 2.15057 -0.00001 0.00000 0.00003 0.00003 2.15060 A33 2.01037 0.00002 0.00000 -0.00002 -0.00002 2.01036 A34 1.89005 -0.00010 0.00000 -0.00007 -0.00007 1.88997 A35 2.22415 0.00006 0.00000 -0.00013 -0.00013 2.22402 A36 2.16107 0.00003 0.00000 0.00015 0.00015 2.16122 A37 1.94717 -0.00002 0.00000 0.00023 0.00023 1.94739 A38 1.91291 0.00001 0.00000 -0.00001 -0.00001 1.91290 A39 1.91030 0.00000 0.00000 -0.00010 -0.00010 1.91020 A40 1.92272 0.00001 0.00000 -0.00001 -0.00001 1.92270 A41 1.91994 0.00000 0.00000 -0.00009 -0.00009 1.91985 A42 1.84820 0.00000 0.00000 -0.00003 -0.00003 1.84816 A43 1.93776 0.00000 0.00000 0.00007 0.00007 1.93783 A44 1.91370 0.00000 0.00000 0.00007 0.00007 1.91376 A45 1.91950 -0.00001 0.00000 -0.00011 -0.00011 1.91939 A46 1.91195 0.00000 0.00000 0.00001 0.00001 1.91197 A47 1.92360 0.00000 0.00000 -0.00003 -0.00003 1.92357 A48 1.85555 0.00000 0.00000 -0.00002 -0.00002 1.85554 A49 1.93961 0.00001 0.00000 -0.00021 -0.00021 1.93940 A50 1.92327 0.00000 0.00000 0.00008 0.00008 1.92335 A51 1.91083 -0.00001 0.00000 0.00002 0.00002 1.91084 A52 1.91913 -0.00001 0.00000 0.00002 0.00002 1.91915 A53 1.91265 0.00000 0.00000 0.00007 0.00007 1.91272 A54 1.85652 0.00000 0.00000 0.00003 0.00003 1.85655 A55 1.96597 -0.00001 0.00000 -0.00019 -0.00019 1.96577 A56 1.90771 0.00001 0.00000 0.00030 0.00030 1.90802 A57 1.91133 0.00000 0.00000 -0.00020 -0.00020 1.91112 A58 1.91604 0.00000 0.00000 0.00018 0.00018 1.91622 A59 1.91448 0.00000 0.00000 -0.00009 -0.00009 1.91439 A60 1.84435 0.00000 0.00000 0.00002 0.00002 1.84438 D1 -1.31731 -0.00001 0.00000 0.00027 0.00027 -1.31704 D2 1.47850 -0.00002 0.00000 -0.00029 -0.00029 1.47821 D3 1.20158 -0.00001 0.00000 0.00037 0.00037 1.20196 D4 -2.28579 -0.00002 0.00000 -0.00019 -0.00019 -2.28597 D5 1.08959 -0.00001 0.00000 -0.00003 -0.00003 1.08956 D6 -3.10852 -0.00001 0.00000 -0.00004 -0.00004 -3.10856 D7 -0.98256 -0.00001 0.00000 -0.00001 -0.00001 -0.98257 D8 -1.45753 -0.00001 0.00000 -0.00015 -0.00015 -1.45768 D9 0.62755 -0.00001 0.00000 -0.00016 -0.00016 0.62739 D10 2.75351 -0.00001 0.00000 -0.00013 -0.00013 2.75338 D11 1.05320 0.00000 0.00000 0.00036 0.00036 1.05356 D12 -3.13921 -0.00001 0.00000 0.00044 0.00044 -3.13877 D13 -1.02010 0.00000 0.00000 0.00053 0.00053 -1.01958 D14 -1.62277 0.00004 0.00000 0.00110 0.00110 -1.62167 D15 0.46800 0.00003 0.00000 0.00118 0.00118 0.46918 D16 2.58711 0.00004 0.00000 0.00126 0.00126 2.58837 D17 0.37874 -0.00002 0.00000 0.00012 0.00012 0.37886 D18 -2.63079 0.00001 0.00000 0.00055 0.00055 -2.63024 D19 3.07978 -0.00004 0.00000 -0.00056 -0.00056 3.07922 D20 0.07025 -0.00001 0.00000 -0.00013 -0.00013 0.07012 D21 -0.79696 0.00001 0.00000 -0.00114 -0.00114 -0.79810 D22 1.32859 0.00001 0.00000 -0.00134 -0.00134 1.32726 D23 -2.93861 0.00000 0.00000 -0.00123 -0.00123 -2.93984 D24 -2.92257 0.00001 0.00000 -0.00122 -0.00122 -2.92379 D25 -0.79702 0.00000 0.00000 -0.00141 -0.00141 -0.79843 D26 1.21896 0.00000 0.00000 -0.00130 -0.00130 1.21766 D27 1.29635 0.00000 0.00000 -0.00130 -0.00130 1.29505 D28 -2.86129 0.00000 0.00000 -0.00149 -0.00149 -2.86278 D29 -0.84530 0.00000 0.00000 -0.00138 -0.00138 -0.84668 D30 0.81242 0.00001 0.00000 0.00145 0.00145 0.81386 D31 2.94403 0.00001 0.00000 0.00156 0.00156 2.94559 D32 -1.31533 0.00001 0.00000 0.00165 0.00165 -1.31368 D33 -1.30666 0.00001 0.00000 0.00164 0.00164 -1.30502 D34 0.82496 0.00001 0.00000 0.00176 0.00176 0.82671 D35 2.84878 0.00001 0.00000 0.00185 0.00185 2.85063 D36 2.95092 0.00001 0.00000 0.00153 0.00153 2.95245 D37 -1.20065 0.00001 0.00000 0.00164 0.00164 -1.19900 D38 0.82318 0.00001 0.00000 0.00173 0.00173 0.82491 D39 -0.88136 -0.00001 0.00000 -0.00079 -0.00079 -0.88215 D40 -2.99666 -0.00001 0.00000 -0.00078 -0.00078 -2.99744 D41 1.22923 -0.00001 0.00000 -0.00082 -0.00082 1.22841 D42 -3.01693 -0.00001 0.00000 -0.00090 -0.00090 -3.01784 D43 1.15095 -0.00001 0.00000 -0.00090 -0.00090 1.15006 D44 -0.90633 -0.00001 0.00000 -0.00094 -0.00094 -0.90727 D45 1.25144 -0.00001 0.00000 -0.00099 -0.00099 1.25045 D46 -0.86386 0.00000 0.00000 -0.00098 -0.00098 -0.86485 D47 -2.92115 -0.00001 0.00000 -0.00102 -0.00102 -2.92217 D48 -2.62793 0.00000 0.00000 -0.00053 -0.00053 -2.62846 D49 0.38747 -0.00003 0.00000 -0.00096 -0.00096 0.38651 D50 0.72861 0.00001 0.00000 -0.00023 -0.00023 0.72837 D51 -2.53918 -0.00001 0.00000 -0.00066 -0.00066 -2.53984 D52 0.01688 0.00002 0.00000 0.00270 0.00270 0.01958 D53 2.15174 0.00002 0.00000 0.00301 0.00301 2.15475 D54 -2.11859 0.00002 0.00000 0.00309 0.00309 -2.11549 D55 2.95999 0.00000 0.00000 0.00243 0.00243 2.96241 D56 -1.18833 0.00000 0.00000 0.00274 0.00274 -1.18559 D57 0.82452 0.00000 0.00000 0.00282 0.00282 0.82735 D58 2.96793 -0.00002 0.00000 -0.00179 -0.00179 2.96614 D59 -1.18091 -0.00001 0.00000 -0.00166 -0.00166 -1.18257 D60 0.83889 -0.00001 0.00000 -0.00176 -0.00176 0.83714 D61 -0.02260 0.00002 0.00000 -0.00128 -0.00128 -0.02388 D62 2.11174 0.00003 0.00000 -0.00115 -0.00115 2.11059 D63 -2.15164 0.00003 0.00000 -0.00125 -0.00125 -2.15288 D64 -0.69836 -0.00001 0.00000 0.00160 0.00160 -0.69676 D65 1.41674 -0.00001 0.00000 0.00171 0.00171 1.41845 D66 -2.83204 -0.00001 0.00000 0.00166 0.00166 -2.83037 D67 -2.82706 -0.00001 0.00000 0.00147 0.00147 -2.82559 D68 -0.71196 -0.00001 0.00000 0.00157 0.00157 -0.71039 D69 1.32245 -0.00001 0.00000 0.00153 0.00153 1.32398 D70 1.42510 -0.00002 0.00000 0.00157 0.00157 1.42667 D71 -2.74299 -0.00002 0.00000 0.00168 0.00168 -2.74131 D72 -0.70858 -0.00002 0.00000 0.00163 0.00163 -0.70694 D73 1.09246 0.00000 0.00000 0.00008 0.00008 1.09254 D74 -3.05889 0.00000 0.00000 0.00002 0.00002 -3.05886 D75 -1.02280 0.00000 0.00000 0.00012 0.00012 -1.02268 D76 -1.02367 0.00000 0.00000 -0.00006 -0.00006 -1.02373 D77 1.10818 0.00000 0.00000 -0.00012 -0.00012 1.10806 D78 -3.13892 0.00000 0.00000 -0.00002 -0.00002 -3.13895 D79 -3.05944 0.00000 0.00000 -0.00003 -0.00003 -3.05946 D80 -0.92760 -0.00001 0.00000 -0.00009 -0.00009 -0.92768 D81 1.10849 -0.00001 0.00000 0.00001 0.00001 1.10850 D82 -0.73138 0.00000 0.00000 -0.00224 -0.00224 -0.73362 D83 -2.86155 -0.00001 0.00000 -0.00263 -0.00263 -2.86417 D84 1.40231 -0.00001 0.00000 -0.00270 -0.00270 1.39961 D85 -2.86562 0.00000 0.00000 -0.00222 -0.00222 -2.86784 D86 1.28739 -0.00001 0.00000 -0.00260 -0.00260 1.28479 D87 -0.73193 -0.00001 0.00000 -0.00268 -0.00268 -0.73461 D88 1.38281 0.00000 0.00000 -0.00231 -0.00231 1.38050 D89 -0.74736 -0.00001 0.00000 -0.00269 -0.00269 -0.75005 D90 -2.76669 -0.00001 0.00000 -0.00277 -0.00277 -2.76946 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006200 0.001800 NO RMS Displacement 0.001514 0.001200 NO Predicted change in Energy=-2.806826D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217356 -1.072745 -0.801089 2 6 0 -0.850032 0.311891 -0.890912 3 6 0 -1.973640 1.263915 -0.738555 4 6 0 -2.520068 0.950353 0.693116 5 6 0 -2.695186 -0.553533 1.013011 6 6 0 -1.479031 -1.456617 0.619246 7 6 0 1.085247 -0.868487 -0.905607 8 6 0 0.520749 0.389496 -0.648137 9 6 0 1.272896 1.531028 -0.045831 10 6 0 2.723960 1.141265 0.283886 11 6 0 2.795642 -0.281667 0.857938 12 6 0 2.307565 -1.318806 -0.168499 13 1 0 -1.668240 2.320371 -0.813892 14 1 0 -1.824308 1.392745 1.430963 15 1 0 -2.886265 -0.671685 2.094024 16 1 0 -1.732714 -2.521860 0.739514 17 1 0 1.257694 2.394403 -0.740865 18 1 0 3.343208 1.202943 -0.631671 19 1 0 3.829513 -0.516075 1.168413 20 1 0 2.094990 -2.281069 0.341653 21 1 0 -2.762211 1.099245 -1.495902 22 1 0 -3.489164 1.462656 0.823433 23 1 0 -3.594286 -0.930100 0.490643 24 1 0 -0.624389 -1.251311 1.289249 25 1 0 3.118741 -1.536952 -0.894428 26 1 0 2.173887 -0.342875 1.771865 27 1 0 3.155382 1.863700 0.999545 28 1 0 0.753388 1.871730 0.873206 29 1 0 -1.810293 -1.552106 -1.565324 30 1 0 0.805789 -1.483237 -1.756194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435344 0.000000 3 C 2.456797 1.480560 0.000000 4 C 2.832425 2.388682 1.564157 0.000000 5 C 2.396773 2.788992 2.625210 1.547472 0.000000 6 C 1.494383 2.409115 3.080512 2.623493 1.565135 7 C 2.314007 2.266895 3.732537 4.343085 4.251114 8 C 2.276523 1.394275 2.644761 3.370473 3.740449 9 C 3.681223 2.589842 3.330347 3.907660 4.605672 10 C 4.648977 3.852458 4.809145 5.263435 5.724606 11 C 4.413879 4.086774 5.261526 5.459103 5.499741 12 C 3.589678 3.626496 5.032309 5.403472 5.197031 13 H 3.422965 2.170112 1.102290 2.207631 3.556897 14 H 3.380693 2.740176 2.178465 1.106441 2.172812 15 H 3.365677 3.744799 3.550062 2.174316 1.104111 16 H 2.176920 3.386378 4.071219 3.560666 2.208046 17 H 4.260354 2.966796 3.423380 4.291045 5.233705 18 H 5.099628 4.294699 5.318271 6.016383 6.500184 19 H 5.446072 5.179236 6.362505 6.534025 6.526657 20 H 3.706420 4.112884 5.503409 5.644854 5.136234 21 H 2.754429 2.154616 1.105683 2.207398 3.005131 22 H 3.772060 3.350859 2.185433 1.103895 2.175168 23 H 2.709006 3.313935 2.991842 2.175096 1.105917 24 H 2.180139 2.692140 3.501261 2.965855 2.202590 25 H 4.361874 4.378286 5.813906 6.364209 6.197354 26 H 4.318950 4.082056 5.107442 4.986917 4.932353 27 H 5.566492 4.693110 5.448633 5.756634 6.330272 28 H 3.918804 2.848888 3.225506 3.405419 4.218306 29 H 1.079545 2.202593 2.939422 3.444798 2.903102 30 H 2.274609 2.590934 4.038274 4.794038 4.559570 6 7 8 9 10 6 C 0.000000 7 C 3.040821 0.000000 8 C 3.002252 1.402665 0.000000 9 C 4.115999 2.555797 1.493851 0.000000 10 C 4.952432 2.852959 2.507581 1.538250 0.000000 11 C 4.439629 2.525846 2.809601 2.534050 1.536036 12 C 3.870122 1.496722 2.518147 3.034327 2.535742 13 H 4.044171 4.214132 2.923598 3.140583 4.678336 14 H 2.982778 4.363283 3.290663 3.434052 4.697421 15 H 2.184353 4.980907 4.500367 5.170063 6.167497 16 H 1.101618 3.658000 3.934421 5.106501 5.786883 17 H 4.916291 3.271594 2.138068 1.108477 2.184126 18 H 5.647303 3.076402 2.937386 2.176474 1.107031 19 H 5.419118 3.457852 3.881730 3.493036 2.179773 20 H 3.678370 2.137903 3.254204 3.918937 3.480131 21 H 3.557082 4.361577 3.464142 4.309436 5.767797 22 H 3.550279 5.417476 4.404157 4.841230 6.244783 23 H 2.183590 4.883784 4.468968 5.480366 6.652333 24 H 1.105200 2.808345 2.785149 3.622642 4.236344 25 H 4.841195 2.140577 3.243675 3.679641 2.952478 26 H 3.989080 2.937730 3.020868 2.761759 2.172403 27 H 5.713748 3.921723 3.439393 2.178815 1.104629 28 H 4.015729 3.283762 2.136732 1.109322 2.182666 29 H 2.211606 3.047412 3.169355 4.617427 5.588674 30 H 3.296031 1.086054 2.194577 3.497045 3.837879 11 12 13 14 15 11 C 0.000000 12 C 1.538652 0.000000 13 H 5.430640 5.428367 0.000000 14 H 4.947317 5.194533 2.433973 0.000000 15 H 5.827872 5.702075 4.346489 2.414390 0.000000 16 H 5.053562 4.312271 5.085708 3.976257 2.566812 17 H 3.476032 3.900994 2.927781 3.901140 5.883018 18 H 2.173207 2.765195 5.137748 5.567199 7.053367 19 H 1.104641 2.178998 6.496171 5.973124 6.781050 20 H 2.180613 1.109682 6.055612 5.481278 5.520310 21 H 6.191704 5.771621 1.775685 3.087450 4.004891 22 H 6.522471 6.505577 2.594663 1.773620 2.556032 23 H 6.433238 5.951253 3.997127 3.068001 1.771695 24 H 3.580900 3.275048 4.274311 2.907047 2.469760 25 H 2.179661 1.110210 6.148220 6.198734 6.763109 26 H 1.107063 2.176080 5.342373 4.371973 5.081047 27 H 2.179923 3.494491 5.173435 5.020481 6.642858 28 H 2.967853 3.698667 2.985274 2.680491 4.605044 29 H 5.357317 4.354573 3.947265 4.201200 3.914548 30 H 3.498138 2.191607 4.634240 5.034546 5.395745 16 17 18 19 20 16 H 0.000000 17 H 5.941691 0.000000 18 H 6.443545 2.404343 0.000000 19 H 5.928363 4.327872 2.536103 0.000000 20 H 3.855851 4.871647 3.826715 2.609081 0.000000 21 H 4.378281 4.290356 6.167154 7.290998 6.196413 22 H 4.355287 5.084078 6.990428 7.589296 6.740205 23 H 2.461928 6.009213 7.344268 7.466162 5.849375 24 H 1.773383 4.577644 5.045306 4.515796 3.058326 25 H 5.213101 4.352313 2.761603 2.408879 1.769089 26 H 4.590778 3.826998 3.087694 1.770664 2.410047 27 H 6.572232 2.629048 1.769956 2.479173 4.328552 28 H 5.049970 1.769954 3.069055 3.905292 4.396383 29 H 2.501743 5.066282 5.917818 6.352487 4.406721 30 H 3.708273 4.033758 3.862461 4.316437 2.588346 21 22 23 24 25 21 H 0.000000 22 H 2.457609 0.000000 23 H 2.959214 2.418073 0.000000 24 H 4.225217 3.973605 3.092125 0.000000 25 H 6.472782 7.457420 6.881238 4.342932 0.000000 26 H 6.092871 6.019104 5.937860 2.981362 3.070454 27 H 6.467577 6.658967 7.322726 4.906515 3.892674 28 H 4.309158 4.262518 5.186412 3.438712 4.509827 29 H 2.817912 4.196851 2.792226 3.105710 4.974506 30 H 4.412209 5.812003 4.971408 3.372524 2.468861 26 27 28 29 30 26 H 0.000000 27 H 2.535505 0.000000 28 H 2.780266 2.405328 0.000000 29 H 5.335987 6.550131 4.923570 0.000000 30 H 3.952128 4.931194 4.262897 2.623940 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 -1.206558 -1.038734 -0.867023 2 6 0 -0.830791 0.346356 -0.890199 3 6 0 -1.952467 1.297383 -0.718594 4 6 0 -2.528049 0.925847 0.687555 5 6 0 -2.716688 -0.589346 0.939100 6 6 0 -1.497568 -1.481657 0.530229 7 6 0 1.098610 -0.843358 -0.918574 8 6 0 0.535394 0.405636 -0.618121 9 6 0 1.281312 1.515967 0.046983 10 6 0 2.723793 1.104129 0.387354 11 6 0 2.777379 -0.342497 0.900978 12 6 0 2.304204 -1.331857 -0.178245 13 1 0 -1.640499 2.354333 -0.742591 14 1 0 -1.844553 1.332204 1.456917 15 1 0 -2.929243 -0.752652 2.010180 16 1 0 -1.758742 -2.549608 0.599720 17 1 0 1.283799 2.408426 -0.610461 18 1 0 3.360951 1.201468 -0.512686 19 1 0 3.803883 -0.595914 1.220821 20 1 0 2.077082 -2.313880 0.285912 21 1 0 -2.727019 1.169855 -1.497273 22 1 0 -3.496969 1.437626 0.821200 23 1 0 -3.607334 -0.938017 0.383916 24 1 0 -0.655068 -1.310164 1.224673 25 1 0 3.128210 -1.523310 -0.897221 26 1 0 2.137747 -0.439282 1.799361 27 1 0 3.144803 1.792731 1.141531 28 1 0 0.745774 1.819912 0.969703 29 1 0 -1.786921 -1.481482 -1.662366 30 1 0 0.832673 -1.419459 -1.799992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7130069 0.6684848 0.5900240 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 416.2305601764 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_ts_opt_tsb_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000110 0.000000 -0.000049 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) = 0.880366768337E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-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 0.000009617 0.000005892 -0.000000618 2 6 0.000026699 0.000012388 -0.000080726 3 6 -0.000007812 0.000003749 0.000025920 4 6 0.000006188 0.000006196 0.000005702 5 6 0.000001248 0.000004002 0.000012681 6 6 0.000030991 -0.000007725 0.000007562 7 6 -0.000063794 -0.000064013 0.000068061 8 6 0.000002913 0.000059363 -0.000034533 9 6 -0.000003448 0.000001854 0.000005451 10 6 0.000008861 0.000002852 -0.000005599 11 6 -0.000004366 0.000004468 0.000017799 12 6 0.000000815 -0.000007623 0.000000316 13 1 -0.000000961 -0.000000665 -0.000011012 14 1 0.000007021 -0.000001219 -0.000006703 15 1 -0.000015082 -0.000004440 -0.000003350 16 1 -0.000004663 0.000001518 0.000004314 17 1 -0.000006497 0.000016679 0.000020770 18 1 -0.000002472 -0.000018176 -0.000002562 19 1 -0.000001971 -0.000006755 0.000002150 20 1 0.000010772 -0.000004675 -0.000006028 21 1 -0.000004725 -0.000004160 0.000006977 22 1 0.000001679 0.000000683 0.000008752 23 1 0.000007105 0.000000508 -0.000013369 24 1 0.000003787 -0.000004774 -0.000004688 25 1 -0.000001342 0.000012175 -0.000005987 26 1 -0.000003118 0.000006414 -0.000001749 27 1 0.000001345 0.000011604 -0.000012330 28 1 -0.000003569 -0.000024806 0.000007531 29 1 0.000004415 -0.000011867 0.000001424 30 1 0.000000366 0.000010553 -0.000006155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080726 RMS 0.000018723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073217 RMS 0.000012330 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12885 0.00138 0.00232 0.00444 0.00515 Eigenvalues --- 0.01199 0.01312 0.01556 0.01908 0.02058 Eigenvalues --- 0.02521 0.02990 0.03030 0.03055 0.03071 Eigenvalues --- 0.03139 0.03248 0.03351 0.03423 0.03506 Eigenvalues --- 0.03589 0.03626 0.03815 0.03910 0.04286 Eigenvalues --- 0.04489 0.05219 0.05475 0.05839 0.05914 Eigenvalues --- 0.06102 0.06290 0.06633 0.06837 0.06922 Eigenvalues --- 0.07245 0.07338 0.07520 0.07658 0.07822 Eigenvalues --- 0.08530 0.09220 0.09477 0.09496 0.09704 Eigenvalues --- 0.11360 0.11530 0.14253 0.15184 0.15742 Eigenvalues --- 0.16227 0.18054 0.19369 0.23828 0.24020 Eigenvalues --- 0.24439 0.24925 0.25318 0.25332 0.25353 Eigenvalues --- 0.25408 0.25455 0.25485 0.25607 0.25678 Eigenvalues --- 0.26100 0.26570 0.26916 0.26943 0.27459 Eigenvalues --- 0.27582 0.28422 0.31708 0.32012 0.34048 Eigenvalues --- 0.35236 0.36201 0.36534 0.39231 0.42066 Eigenvalues --- 0.42613 0.44629 0.58136 0.75320 Eigenvectors required to have negative eigenvalues: A5 A6 A34 D2 A35 1 0.40516 -0.33094 0.31761 -0.29887 -0.25035 R5 D50 R17 D4 D1 1 0.22711 -0.19277 -0.19217 -0.18031 -0.17979 RFO step: Lambda0=4.307256507D-08 Lambda=-3.75855876D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089257 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71241 0.00000 0.00000 0.00002 0.00002 2.71243 R2 2.82397 0.00000 0.00000 0.00006 0.00006 2.82403 R3 2.04004 0.00000 0.00000 -0.00001 -0.00001 2.04003 R4 2.79785 0.00000 0.00000 0.00004 0.00004 2.79790 R5 2.63480 -0.00006 0.00000 0.00005 0.00005 2.63485 R6 2.95583 0.00001 0.00000 0.00001 0.00001 2.95584 R7 2.08303 0.00000 0.00000 -0.00002 -0.00002 2.08300 R8 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 R9 2.92430 0.00001 0.00000 -0.00003 -0.00003 2.92427 R10 2.09087 0.00000 0.00000 0.00001 0.00001 2.09088 R11 2.08606 0.00000 0.00000 -0.00003 -0.00003 2.08603 R12 2.95768 0.00001 0.00000 0.00001 0.00001 2.95769 R13 2.08647 0.00000 0.00000 -0.00003 -0.00003 2.08644 R14 2.08988 0.00000 0.00000 0.00001 0.00001 2.08989 R15 2.08176 0.00000 0.00000 -0.00001 -0.00001 2.08175 R16 2.08853 0.00000 0.00000 -0.00001 -0.00001 2.08851 R17 2.65065 0.00001 0.00000 -0.00001 -0.00001 2.65064 R18 2.82840 0.00000 0.00000 0.00002 0.00002 2.82841 R19 2.05234 0.00000 0.00000 0.00001 0.00001 2.05235 R20 2.82297 -0.00001 0.00000 0.00002 0.00002 2.82299 R21 2.90687 0.00000 0.00000 0.00002 0.00002 2.90689 R22 2.09472 0.00000 0.00000 -0.00002 -0.00002 2.09470 R23 2.09632 0.00000 0.00000 0.00002 0.00002 2.09633 R24 2.90269 0.00001 0.00000 0.00001 0.00001 2.90270 R25 2.09199 0.00000 0.00000 -0.00001 -0.00001 2.09198 R26 2.08745 0.00000 0.00000 -0.00001 -0.00001 2.08744 R27 2.90763 0.00001 0.00000 -0.00001 -0.00001 2.90762 R28 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08745 R29 2.09205 0.00000 0.00000 0.00000 0.00000 2.09204 R30 2.09699 0.00000 0.00000 -0.00005 -0.00005 2.09695 R31 2.09799 0.00000 0.00000 0.00004 0.00004 2.09803 A1 1.93060 0.00000 0.00000 0.00004 0.00004 1.93064 A2 2.12305 0.00000 0.00000 0.00007 0.00007 2.12312 A3 2.05173 0.00000 0.00000 0.00001 0.00001 2.05174 A4 2.00385 0.00003 0.00000 -0.00001 -0.00001 2.00384 A5 1.86962 -0.00006 0.00000 -0.00008 -0.00008 1.86954 A6 2.33562 0.00002 0.00000 -0.00015 -0.00015 2.33548 A7 1.80329 -0.00002 0.00000 -0.00018 -0.00018 1.80311 A8 1.98120 0.00001 0.00000 0.00009 0.00009 1.98129 A9 1.95519 0.00000 0.00000 -0.00001 -0.00001 1.95519 A10 1.92995 0.00000 0.00000 0.00011 0.00011 1.93005 A11 1.92616 0.00001 0.00000 -0.00003 -0.00003 1.92614 A12 1.86871 0.00000 0.00000 0.00001 0.00001 1.86872 A13 2.00817 0.00001 0.00000 -0.00031 -0.00031 2.00787 A14 1.88657 0.00000 0.00000 0.00002 0.00002 1.88659 A15 1.89832 0.00000 0.00000 0.00014 0.00014 1.89846 A16 1.89851 -0.00001 0.00000 0.00003 0.00003 1.89853 A17 1.90420 0.00000 0.00000 0.00014 0.00014 1.90434 A18 1.86268 0.00000 0.00000 0.00001 0.00001 1.86269 A19 2.00513 0.00000 0.00000 -0.00025 -0.00025 2.00489 A20 1.90284 0.00000 0.00000 0.00014 0.00014 1.90299 A21 1.90209 0.00000 0.00000 -0.00001 -0.00001 1.90208 A22 1.89552 0.00000 0.00000 0.00014 0.00014 1.89566 A23 1.89274 0.00000 0.00000 -0.00002 -0.00002 1.89273 A24 1.86014 0.00000 0.00000 0.00001 0.00001 1.86015 A25 1.79975 -0.00001 0.00000 -0.00008 -0.00008 1.79967 A26 1.97413 0.00000 0.00000 0.00002 0.00002 1.97415 A27 1.97476 0.00000 0.00000 0.00001 0.00001 1.97477 A28 1.93002 0.00000 0.00000 0.00002 0.00002 1.93003 A29 1.91895 0.00000 0.00000 0.00004 0.00004 1.91899 A30 1.86661 0.00000 0.00000 0.00000 0.00000 1.86661 A31 2.10377 -0.00001 0.00000 -0.00001 -0.00001 2.10376 A32 2.15060 -0.00001 0.00000 -0.00001 -0.00001 2.15059 A33 2.01036 0.00001 0.00000 -0.00004 -0.00004 2.01032 A34 1.88997 -0.00007 0.00000 -0.00005 -0.00005 1.88993 A35 2.22402 0.00005 0.00000 -0.00009 -0.00009 2.22393 A36 2.16122 0.00002 0.00000 0.00008 0.00008 2.16130 A37 1.94739 -0.00001 0.00000 0.00006 0.00006 1.94745 A38 1.91290 0.00001 0.00000 0.00008 0.00008 1.91298 A39 1.91020 0.00000 0.00000 -0.00010 -0.00010 1.91010 A40 1.92270 0.00001 0.00000 0.00004 0.00004 1.92274 A41 1.91985 0.00000 0.00000 -0.00007 -0.00007 1.91979 A42 1.84816 0.00000 0.00000 -0.00001 -0.00001 1.84815 A43 1.93783 0.00000 0.00000 -0.00008 -0.00008 1.93776 A44 1.91376 0.00000 0.00000 0.00004 0.00004 1.91380 A45 1.91939 0.00000 0.00000 -0.00001 -0.00001 1.91938 A46 1.91197 0.00000 0.00000 0.00000 0.00000 1.91197 A47 1.92357 0.00000 0.00000 0.00006 0.00006 1.92362 A48 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A49 1.93940 0.00001 0.00000 -0.00020 -0.00020 1.93919 A50 1.92335 0.00000 0.00000 0.00010 0.00010 1.92345 A51 1.91084 0.00000 0.00000 0.00001 0.00001 1.91086 A52 1.91915 -0.00001 0.00000 0.00004 0.00004 1.91919 A53 1.91272 0.00000 0.00000 0.00005 0.00005 1.91276 A54 1.85655 0.00000 0.00000 0.00002 0.00002 1.85657 A55 1.96577 0.00000 0.00000 -0.00012 -0.00012 1.96565 A56 1.90802 0.00000 0.00000 0.00021 0.00021 1.90823 A57 1.91112 0.00000 0.00000 -0.00015 -0.00015 1.91097 A58 1.91622 0.00000 0.00000 0.00013 0.00013 1.91634 A59 1.91439 0.00000 0.00000 -0.00007 -0.00007 1.91432 A60 1.84438 0.00000 0.00000 0.00002 0.00002 1.84439 D1 -1.31704 -0.00001 0.00000 0.00025 0.00025 -1.31679 D2 1.47821 -0.00002 0.00000 -0.00030 -0.00030 1.47791 D3 1.20196 0.00000 0.00000 0.00042 0.00042 1.20238 D4 -2.28597 -0.00001 0.00000 -0.00013 -0.00013 -2.28611 D5 1.08956 -0.00001 0.00000 -0.00005 -0.00005 1.08951 D6 -3.10856 -0.00001 0.00000 -0.00007 -0.00007 -3.10863 D7 -0.98257 0.00000 0.00000 -0.00004 -0.00004 -0.98261 D8 -1.45768 -0.00001 0.00000 -0.00023 -0.00023 -1.45791 D9 0.62739 -0.00001 0.00000 -0.00026 -0.00026 0.62714 D10 2.75338 -0.00001 0.00000 -0.00023 -0.00023 2.75315 D11 1.05356 0.00000 0.00000 0.00032 0.00032 1.05389 D12 -3.13877 -0.00001 0.00000 0.00038 0.00038 -3.13838 D13 -1.01958 0.00000 0.00000 0.00046 0.00046 -1.01912 D14 -1.62167 0.00003 0.00000 0.00104 0.00104 -1.62064 D15 0.46918 0.00003 0.00000 0.00110 0.00110 0.47028 D16 2.58837 0.00003 0.00000 0.00118 0.00118 2.58955 D17 0.37886 -0.00001 0.00000 0.00015 0.00015 0.37901 D18 -2.63024 0.00001 0.00000 0.00058 0.00058 -2.62967 D19 3.07922 -0.00003 0.00000 -0.00052 -0.00052 3.07871 D20 0.07012 -0.00001 0.00000 -0.00009 -0.00009 0.07003 D21 -0.79810 0.00001 0.00000 -0.00102 -0.00102 -0.79912 D22 1.32726 0.00001 0.00000 -0.00118 -0.00118 1.32608 D23 -2.93984 0.00000 0.00000 -0.00108 -0.00108 -2.94092 D24 -2.92379 0.00001 0.00000 -0.00107 -0.00107 -2.92486 D25 -0.79843 0.00000 0.00000 -0.00123 -0.00123 -0.79966 D26 1.21766 0.00000 0.00000 -0.00113 -0.00113 1.21653 D27 1.29505 0.00000 0.00000 -0.00114 -0.00114 1.29392 D28 -2.86278 0.00000 0.00000 -0.00130 -0.00130 -2.86407 D29 -0.84668 0.00000 0.00000 -0.00120 -0.00120 -0.84789 D30 0.81386 0.00001 0.00000 0.00129 0.00129 0.81515 D31 2.94559 0.00001 0.00000 0.00141 0.00141 2.94701 D32 -1.31368 0.00001 0.00000 0.00149 0.00149 -1.31218 D33 -1.30502 0.00001 0.00000 0.00146 0.00146 -1.30356 D34 0.82671 0.00001 0.00000 0.00158 0.00158 0.82829 D35 2.85063 0.00001 0.00000 0.00166 0.00166 2.85228 D36 2.95245 0.00001 0.00000 0.00136 0.00136 2.95380 D37 -1.19900 0.00001 0.00000 0.00148 0.00148 -1.19753 D38 0.82491 0.00001 0.00000 0.00156 0.00156 0.82647 D39 -0.88215 -0.00001 0.00000 -0.00069 -0.00069 -0.88284 D40 -2.99744 0.00000 0.00000 -0.00068 -0.00068 -2.99812 D41 1.22841 0.00000 0.00000 -0.00071 -0.00071 1.22770 D42 -3.01784 -0.00001 0.00000 -0.00082 -0.00082 -3.01865 D43 1.15006 0.00000 0.00000 -0.00080 -0.00080 1.14926 D44 -0.90727 0.00000 0.00000 -0.00083 -0.00083 -0.90810 D45 1.25045 0.00000 0.00000 -0.00089 -0.00089 1.24956 D46 -0.86485 0.00000 0.00000 -0.00087 -0.00087 -0.86572 D47 -2.92217 0.00000 0.00000 -0.00091 -0.00091 -2.92308 D48 -2.62846 0.00000 0.00000 -0.00044 -0.00044 -2.62890 D49 0.38651 -0.00002 0.00000 -0.00087 -0.00087 0.38564 D50 0.72837 0.00001 0.00000 -0.00011 -0.00011 0.72826 D51 -2.53984 0.00000 0.00000 -0.00054 -0.00054 -2.54038 D52 0.01958 0.00001 0.00000 0.00154 0.00154 0.02112 D53 2.15475 0.00001 0.00000 0.00177 0.00177 2.15652 D54 -2.11549 0.00001 0.00000 0.00182 0.00182 -2.11367 D55 2.96241 0.00000 0.00000 0.00124 0.00124 2.96366 D56 -1.18559 0.00000 0.00000 0.00147 0.00147 -1.18412 D57 0.82735 0.00000 0.00000 0.00152 0.00152 0.82887 D58 2.96614 -0.00001 0.00000 -0.00063 -0.00063 2.96551 D59 -1.18257 -0.00001 0.00000 -0.00048 -0.00048 -1.18306 D60 0.83714 -0.00001 0.00000 -0.00052 -0.00052 0.83662 D61 -0.02388 0.00002 0.00000 -0.00012 -0.00012 -0.02401 D62 2.11059 0.00002 0.00000 0.00002 0.00002 2.11061 D63 -2.15288 0.00002 0.00000 -0.00001 -0.00001 -2.15290 D64 -0.69676 -0.00001 0.00000 0.00033 0.00033 -0.69643 D65 1.41845 -0.00001 0.00000 0.00031 0.00031 1.41875 D66 -2.83037 -0.00001 0.00000 0.00032 0.00032 -2.83005 D67 -2.82559 -0.00001 0.00000 0.00016 0.00016 -2.82543 D68 -0.71039 -0.00001 0.00000 0.00014 0.00014 -0.71024 D69 1.32398 -0.00001 0.00000 0.00015 0.00015 1.32414 D70 1.42667 -0.00001 0.00000 0.00020 0.00020 1.42686 D71 -2.74131 -0.00001 0.00000 0.00017 0.00017 -2.74114 D72 -0.70694 -0.00001 0.00000 0.00019 0.00019 -0.70676 D73 1.09254 0.00000 0.00000 0.00037 0.00037 1.09291 D74 -3.05886 0.00000 0.00000 0.00035 0.00035 -3.05852 D75 -1.02268 0.00000 0.00000 0.00043 0.00043 -1.02225 D76 -1.02373 0.00000 0.00000 0.00037 0.00037 -1.02336 D77 1.10806 0.00000 0.00000 0.00035 0.00035 1.10841 D78 -3.13895 0.00000 0.00000 0.00044 0.00044 -3.13851 D79 -3.05946 0.00000 0.00000 0.00034 0.00034 -3.05913 D80 -0.92768 0.00000 0.00000 0.00032 0.00032 -0.92737 D81 1.10850 0.00000 0.00000 0.00040 0.00040 1.10890 D82 -0.73362 0.00000 0.00000 -0.00129 -0.00129 -0.73491 D83 -2.86417 0.00000 0.00000 -0.00157 -0.00157 -2.86574 D84 1.39961 -0.00001 0.00000 -0.00162 -0.00162 1.39799 D85 -2.86784 0.00000 0.00000 -0.00131 -0.00131 -2.86914 D86 1.28479 -0.00001 0.00000 -0.00158 -0.00158 1.28321 D87 -0.73461 -0.00001 0.00000 -0.00163 -0.00163 -0.73625 D88 1.38050 0.00000 0.00000 -0.00138 -0.00138 1.37912 D89 -0.75005 0.00000 0.00000 -0.00166 -0.00166 -0.75171 D90 -2.76946 -0.00001 0.00000 -0.00171 -0.00171 -2.77116 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004311 0.001800 NO RMS Displacement 0.000893 0.001200 YES Predicted change in Energy=-1.663910D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217405 -1.072961 -0.801119 2 6 0 -0.850170 0.311674 -0.891491 3 6 0 -1.973759 1.263708 -0.738827 4 6 0 -2.518970 0.950635 0.693420 5 6 0 -2.694788 -0.553195 1.013118 6 6 0 -1.478719 -1.456436 0.619421 7 6 0 1.085091 -0.868700 -0.905819 8 6 0 0.520627 0.389358 -0.648671 9 6 0 1.272552 1.530926 -0.046136 10 6 0 2.723431 1.141177 0.284450 11 6 0 2.794692 -0.281848 0.858341 12 6 0 2.307708 -1.318639 -0.168957 13 1 0 -1.668592 2.320160 -0.814961 14 1 0 -1.822027 1.392358 1.430557 15 1 0 -2.886308 -0.671523 2.094017 16 1 0 -1.732384 -2.521635 0.740078 17 1 0 1.257712 2.394283 -0.741188 18 1 0 3.343284 1.202973 -0.630686 19 1 0 3.828241 -0.516299 1.169826 20 1 0 2.096162 -2.281599 0.340249 21 1 0 -2.762908 1.098499 -1.495454 22 1 0 -3.487492 1.463700 0.824868 23 1 0 -3.593809 -0.929377 0.490320 24 1 0 -0.623921 -1.250933 1.289155 25 1 0 3.119139 -1.535200 -0.895106 26 1 0 2.171976 -0.343306 1.771595 27 1 0 3.154356 1.863543 1.000472 28 1 0 0.752561 1.871663 0.872627 29 1 0 -1.810372 -1.552703 -1.565084 30 1 0 0.805561 -1.483690 -1.756215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435354 0.000000 3 C 2.456822 1.480583 0.000000 4 C 2.832430 2.388537 1.564162 0.000000 5 C 2.396722 2.788933 2.624943 1.547456 0.000000 6 C 1.494414 2.409179 3.080436 2.623278 1.565141 7 C 2.313908 2.266875 3.732508 4.342442 4.250806 8 C 2.276482 1.394303 2.644726 3.369776 3.740166 9 C 3.681048 2.589817 3.330129 3.906318 4.604928 10 C 4.648769 3.852471 4.808919 5.261780 5.723543 11 C 4.413229 4.086466 5.260971 5.457217 5.498362 12 C 3.589764 3.626592 5.032318 5.402788 5.196939 13 H 3.423015 2.170182 1.102277 2.207704 3.556841 14 H 3.379903 2.739396 2.178486 1.106445 2.172819 15 H 3.365739 3.745102 3.550051 2.174397 1.104094 16 H 2.176958 3.386437 4.071147 3.560555 2.208060 17 H 4.260466 2.966988 3.423538 4.290169 5.233304 18 H 5.099882 4.295054 5.318489 6.015227 6.499579 19 H 5.445460 5.179005 6.361964 6.531918 6.525016 20 H 3.707189 4.113772 5.504349 5.645486 5.137444 21 H 2.754255 2.154631 1.105683 2.207383 3.004275 22 H 3.772504 3.350899 2.185527 1.103880 2.175243 23 H 2.708455 3.313180 2.990817 2.175080 1.105924 24 H 2.180170 2.692238 3.501170 2.965301 2.202618 25 H 4.362122 4.377941 5.813425 6.363259 6.197370 26 H 4.317309 4.080979 5.106058 4.984146 4.929983 27 H 5.566065 4.692979 5.448167 5.754503 6.328765 28 H 3.918291 2.848583 3.224782 3.403428 4.217095 29 H 1.079539 2.202638 2.939654 3.445236 2.903159 30 H 2.274488 2.590854 4.038303 4.793658 4.559328 6 7 8 9 10 6 C 0.000000 7 C 3.040545 0.000000 8 C 3.002066 1.402660 0.000000 9 C 4.115433 2.555857 1.493860 0.000000 10 C 4.951552 2.853157 2.507647 1.538259 0.000000 11 C 4.438331 2.525746 2.809445 2.533997 1.536044 12 C 3.870085 1.496730 2.518142 3.034247 2.535567 13 H 4.044278 4.214244 2.923752 3.140750 4.678522 14 H 2.981850 4.361464 3.288955 3.431653 4.694448 15 H 2.184451 4.980954 4.500556 5.169831 6.166813 16 H 1.101613 3.657777 3.934281 5.105979 5.786024 17 H 4.916030 3.271691 2.138125 1.108468 2.184156 18 H 5.646852 3.076843 2.937633 2.176507 1.107027 19 H 5.417622 3.457941 3.881683 3.493028 2.179845 20 H 3.679484 2.138044 3.254887 3.919563 3.480226 21 H 3.556618 4.361725 3.464322 4.309577 5.767997 22 H 3.550292 5.417000 4.403470 4.839544 6.242727 23 H 2.183589 4.883133 4.468215 5.479265 6.651097 24 H 1.105194 2.807977 2.784909 3.621927 4.235138 25 H 4.841518 2.140487 3.242980 3.678554 2.951428 26 H 3.986745 2.936989 3.020172 2.761495 2.172416 27 H 5.712517 3.921856 3.439393 2.178809 1.104626 28 H 4.014844 3.283753 2.136673 1.109332 2.182633 29 H 2.211633 3.047326 3.169379 4.617401 5.588661 30 H 3.295804 1.086059 2.194573 3.497193 3.838289 11 12 13 14 15 11 C 0.000000 12 C 1.538646 0.000000 13 H 5.430589 5.428548 0.000000 14 H 4.944137 5.192558 2.434484 0.000000 15 H 5.826878 5.702421 4.346855 2.415052 0.000000 16 H 5.052233 4.312295 5.085784 3.975442 2.566633 17 H 3.475986 3.900734 2.928172 3.899375 5.883065 18 H 2.173211 2.764803 5.138187 5.564622 7.053052 19 H 1.104633 2.179016 6.496157 5.969630 6.779631 20 H 2.180680 1.109656 6.056737 5.480779 5.522051 21 H 6.191336 5.771767 1.775684 3.087580 4.004061 22 H 6.520269 6.504879 2.594410 1.773619 2.555648 23 H 6.431771 5.950972 3.996212 3.068177 1.771691 24 H 3.579336 3.274924 4.274500 2.905588 2.470205 25 H 2.179618 1.110230 6.147567 6.196323 6.763592 26 H 1.107062 2.176107 5.341749 4.368168 5.079165 27 H 2.179969 3.494376 5.173502 5.017108 6.641688 28 H 2.967847 3.698838 2.985144 2.677596 4.604449 29 H 5.356741 4.354600 3.947385 4.200879 3.914477 30 H 3.498138 2.191592 4.634292 5.033029 5.395720 16 17 18 19 20 16 H 0.000000 17 H 5.941471 0.000000 18 H 6.443144 2.404379 0.000000 19 H 5.926771 4.327942 2.536320 0.000000 20 H 3.856844 4.871999 3.826260 2.608559 0.000000 21 H 4.377779 4.291080 6.168008 7.290716 6.197212 22 H 4.355512 5.082862 6.989000 7.586788 6.740869 23 H 2.462227 6.008376 7.343488 7.464528 5.850366 24 H 1.773375 4.577165 5.044419 4.513943 3.059664 25 H 5.213843 4.350796 2.760027 2.409342 1.769095 26 H 4.588374 3.826793 3.087700 1.770669 2.410701 27 H 6.570983 2.629129 1.769950 2.479204 4.328726 28 H 5.049118 1.769946 3.069029 3.905189 4.397530 29 H 2.501736 5.066620 5.918363 6.351993 4.407107 30 H 3.708096 4.034029 3.863290 4.316730 2.587948 21 22 23 24 25 21 H 0.000000 22 H 2.458107 0.000000 23 H 2.957360 2.418687 0.000000 24 H 4.224825 3.973013 3.092211 0.000000 25 H 6.472655 7.456493 6.881140 4.343075 0.000000 26 H 6.091428 6.015907 5.935437 2.978855 3.070672 27 H 6.467531 6.656189 7.321092 4.904965 3.891775 28 H 4.308610 4.259903 5.184874 3.437849 4.509133 29 H 2.817986 4.198010 2.791749 3.105706 4.974862 30 H 4.412445 5.812005 4.970778 3.372221 2.469171 26 27 28 29 30 26 H 0.000000 27 H 2.535721 0.000000 28 H 2.780102 2.405208 0.000000 29 H 5.334338 6.549911 4.923143 0.000000 30 H 3.951330 4.931545 4.262864 2.623814 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 -1.206521 -1.039170 -0.866812 2 6 0 -0.830937 0.345967 -0.890786 3 6 0 -1.952666 1.296938 -0.719020 4 6 0 -2.526987 0.926063 0.687824 5 6 0 -2.716204 -0.589032 0.939430 6 6 0 -1.497115 -1.481484 0.530753 7 6 0 1.098527 -0.843621 -0.918623 8 6 0 0.535264 0.405472 -0.618695 9 6 0 1.280886 1.516004 0.046426 10 6 0 2.723202 1.104310 0.387707 11 6 0 2.776487 -0.342307 0.901412 12 6 0 2.304476 -1.331512 -0.178454 13 1 0 -1.640994 2.353939 -0.744009 14 1 0 -1.842314 1.331961 1.456387 15 1 0 -2.929168 -0.752333 2.010412 16 1 0 -1.758199 -2.549415 0.600826 17 1 0 1.283658 2.408327 -0.611186 18 1 0 3.360935 1.201634 -0.511923 19 1 0 3.802675 -0.595676 1.222281 20 1 0 2.078479 -2.314132 0.284924 21 1 0 -2.727818 1.168651 -1.496978 22 1 0 -3.495387 1.438504 0.822571 23 1 0 -3.606745 -0.937464 0.383911 24 1 0 -0.654453 -1.309599 1.224894 25 1 0 3.128750 -1.521438 -0.897558 26 1 0 2.135930 -0.439197 1.799122 27 1 0 3.143671 1.792993 1.142107 28 1 0 0.744867 1.820119 0.968822 29 1 0 -1.786904 -1.482492 -1.661812 30 1 0 0.832539 -1.420143 -1.799756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7127684 0.6686422 0.5902024 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 416.2458266842 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_ts_opt_tsb_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 -0.000012 -0.000032 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) = 0.880364423345E-01 A.U. after 12 cycles NFock= 11 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 0.000007468 0.000005158 0.000000787 2 6 0.000019395 0.000007702 -0.000057578 3 6 -0.000004836 0.000001583 0.000017398 4 6 0.000006024 0.000004081 0.000003526 5 6 0.000002333 0.000002737 0.000008456 6 6 0.000023324 -0.000005792 0.000003620 7 6 -0.000046493 -0.000048262 0.000048572 8 6 -0.000000127 0.000043958 -0.000025728 9 6 -0.000002347 0.000001693 0.000003826 10 6 0.000004545 0.000003192 -0.000002735 11 6 -0.000003084 0.000004259 0.000013007 12 6 0.000002126 -0.000004344 -0.000001165 13 1 0.000002133 -0.000001157 -0.000006463 14 1 0.000001169 0.000002292 -0.000003147 15 1 -0.000007272 -0.000002387 -0.000001662 16 1 -0.000004049 0.000001088 0.000001707 17 1 -0.000005310 0.000013660 0.000016927 18 1 -0.000002983 -0.000015598 -0.000002856 19 1 -0.000000660 -0.000003164 0.000000359 20 1 0.000004217 -0.000001350 -0.000001879 21 1 -0.000003869 0.000000392 0.000004863 22 1 -0.000000806 -0.000002279 0.000002597 23 1 0.000003166 0.000000095 -0.000006091 24 1 0.000002315 -0.000004797 -0.000002463 25 1 -0.000000766 0.000004198 -0.000002684 26 1 -0.000001174 0.000002610 -0.000000613 27 1 0.000002370 0.000009596 -0.000010980 28 1 -0.000002835 -0.000020550 0.000006237 29 1 0.000003363 -0.000008974 0.000001096 30 1 0.000002663 0.000010362 -0.000006933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057578 RMS 0.000013614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055449 RMS 0.000009251 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12771 0.00167 0.00237 0.00422 0.00497 Eigenvalues --- 0.01140 0.01312 0.01557 0.01882 0.02061 Eigenvalues --- 0.02521 0.02987 0.03030 0.03053 0.03068 Eigenvalues --- 0.03133 0.03228 0.03334 0.03422 0.03506 Eigenvalues --- 0.03531 0.03627 0.03674 0.03910 0.04256 Eigenvalues --- 0.04488 0.05219 0.05475 0.05827 0.05903 Eigenvalues --- 0.06101 0.06278 0.06633 0.06837 0.06922 Eigenvalues --- 0.07235 0.07335 0.07520 0.07658 0.07822 Eigenvalues --- 0.08489 0.09219 0.09474 0.09495 0.09703 Eigenvalues --- 0.11352 0.11523 0.14254 0.15184 0.15742 Eigenvalues --- 0.16226 0.17981 0.19248 0.23828 0.24013 Eigenvalues --- 0.24439 0.24923 0.25318 0.25332 0.25353 Eigenvalues --- 0.25408 0.25455 0.25485 0.25607 0.25678 Eigenvalues --- 0.26100 0.26562 0.26916 0.26943 0.27459 Eigenvalues --- 0.27582 0.28422 0.31707 0.32012 0.34047 Eigenvalues --- 0.35233 0.36199 0.36533 0.39230 0.42064 Eigenvalues --- 0.42613 0.44625 0.58132 0.75284 Eigenvectors required to have negative eigenvalues: A5 A6 A34 D2 A35 1 0.40557 -0.33082 0.31717 -0.30032 -0.24958 R5 D50 R17 D1 D4 1 0.22695 -0.19349 -0.19225 -0.18295 -0.18215 RFO step: Lambda0=2.672964582D-08 Lambda=-2.45033620D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051016 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71243 0.00000 0.00000 0.00003 0.00003 2.71245 R2 2.82403 0.00000 0.00000 0.00004 0.00004 2.82408 R3 2.04003 0.00000 0.00000 -0.00001 -0.00001 2.04002 R4 2.79790 0.00000 0.00000 0.00004 0.00004 2.79793 R5 2.63485 -0.00004 0.00000 0.00002 0.00002 2.63487 R6 2.95584 0.00000 0.00000 0.00000 0.00000 2.95584 R7 2.08300 0.00000 0.00000 -0.00002 -0.00002 2.08298 R8 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 R9 2.92427 0.00001 0.00000 -0.00003 -0.00003 2.92424 R10 2.09088 0.00000 0.00000 0.00001 0.00001 2.09089 R11 2.08603 0.00000 0.00000 -0.00003 -0.00003 2.08601 R12 2.95769 0.00001 0.00000 0.00001 0.00001 2.95770 R13 2.08644 0.00000 0.00000 -0.00003 -0.00003 2.08641 R14 2.08989 0.00000 0.00000 0.00001 0.00001 2.08991 R15 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08174 R16 2.08851 0.00000 0.00000 -0.00001 -0.00001 2.08851 R17 2.65064 0.00000 0.00000 0.00000 0.00000 2.65064 R18 2.82841 0.00000 0.00000 0.00002 0.00002 2.82843 R19 2.05235 0.00000 0.00000 0.00001 0.00001 2.05236 R20 2.82299 -0.00001 0.00000 0.00001 0.00001 2.82300 R21 2.90689 0.00000 0.00000 0.00000 0.00000 2.90688 R22 2.09470 0.00000 0.00000 -0.00003 -0.00003 2.09468 R23 2.09633 0.00000 0.00000 0.00002 0.00002 2.09635 R24 2.90270 0.00001 0.00000 0.00001 0.00001 2.90272 R25 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 R26 2.08744 0.00000 0.00000 -0.00002 -0.00002 2.08742 R27 2.90762 0.00001 0.00000 0.00001 0.00001 2.90763 R28 2.08745 0.00000 0.00000 -0.00001 -0.00001 2.08744 R29 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 R30 2.09695 0.00000 0.00000 -0.00002 -0.00002 2.09692 R31 2.09803 0.00000 0.00000 0.00002 0.00002 2.09805 A1 1.93064 0.00000 0.00000 0.00003 0.00003 1.93067 A2 2.12312 0.00000 0.00000 0.00005 0.00005 2.12317 A3 2.05174 0.00000 0.00000 0.00001 0.00001 2.05175 A4 2.00384 0.00002 0.00000 0.00000 0.00000 2.00384 A5 1.86954 -0.00004 0.00000 -0.00007 -0.00007 1.86947 A6 2.33548 0.00002 0.00000 -0.00010 -0.00010 2.33537 A7 1.80311 -0.00001 0.00000 -0.00014 -0.00014 1.80297 A8 1.98129 0.00001 0.00000 0.00007 0.00007 1.98136 A9 1.95519 0.00000 0.00000 -0.00001 -0.00001 1.95518 A10 1.93005 0.00000 0.00000 0.00008 0.00008 1.93014 A11 1.92614 0.00001 0.00000 -0.00001 -0.00001 1.92612 A12 1.86872 0.00000 0.00000 0.00001 0.00001 1.86873 A13 2.00787 0.00001 0.00000 -0.00026 -0.00026 2.00760 A14 1.88659 0.00000 0.00000 0.00001 0.00001 1.88660 A15 1.89846 0.00000 0.00000 0.00012 0.00012 1.89858 A16 1.89853 0.00000 0.00000 0.00002 0.00002 1.89855 A17 1.90434 0.00000 0.00000 0.00012 0.00012 1.90446 A18 1.86269 0.00000 0.00000 0.00001 0.00001 1.86270 A19 2.00489 0.00000 0.00000 -0.00022 -0.00022 2.00467 A20 1.90299 0.00000 0.00000 0.00012 0.00012 1.90311 A21 1.90208 0.00000 0.00000 -0.00001 -0.00001 1.90208 A22 1.89566 0.00000 0.00000 0.00012 0.00012 1.89578 A23 1.89273 0.00000 0.00000 -0.00001 -0.00001 1.89272 A24 1.86015 0.00000 0.00000 0.00000 0.00000 1.86015 A25 1.79967 -0.00001 0.00000 -0.00007 -0.00007 1.79960 A26 1.97415 0.00000 0.00000 0.00002 0.00002 1.97416 A27 1.97477 0.00000 0.00000 0.00001 0.00001 1.97477 A28 1.93003 0.00000 0.00000 0.00001 0.00001 1.93005 A29 1.91899 0.00000 0.00000 0.00003 0.00003 1.91902 A30 1.86661 0.00000 0.00000 0.00000 0.00000 1.86661 A31 2.10376 -0.00001 0.00000 0.00004 0.00004 2.10380 A32 2.15059 0.00000 0.00000 -0.00003 -0.00003 2.15056 A33 2.01032 0.00001 0.00000 -0.00005 -0.00005 2.01027 A34 1.88993 -0.00006 0.00000 -0.00002 -0.00002 1.88991 A35 2.22393 0.00004 0.00000 -0.00003 -0.00003 2.22389 A36 2.16130 0.00002 0.00000 0.00001 0.00001 2.16131 A37 1.94745 -0.00001 0.00000 -0.00008 -0.00008 1.94738 A38 1.91298 0.00001 0.00000 0.00013 0.00013 1.91311 A39 1.91010 0.00000 0.00000 -0.00009 -0.00009 1.91001 A40 1.92274 0.00000 0.00000 0.00008 0.00008 1.92282 A41 1.91979 0.00000 0.00000 -0.00004 -0.00004 1.91975 A42 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 A43 1.93776 0.00000 0.00000 -0.00017 -0.00017 1.93759 A44 1.91380 0.00000 0.00000 0.00001 0.00001 1.91382 A45 1.91938 0.00000 0.00000 0.00005 0.00005 1.91943 A46 1.91197 0.00000 0.00000 -0.00001 -0.00001 1.91196 A47 1.92362 0.00000 0.00000 0.00010 0.00010 1.92373 A48 1.85554 0.00000 0.00000 0.00001 0.00001 1.85555 A49 1.93919 0.00001 0.00000 -0.00014 -0.00014 1.93905 A50 1.92345 0.00000 0.00000 0.00008 0.00008 1.92353 A51 1.91086 0.00000 0.00000 0.00001 0.00001 1.91086 A52 1.91919 0.00000 0.00000 0.00003 0.00003 1.91922 A53 1.91276 0.00000 0.00000 0.00002 0.00002 1.91279 A54 1.85657 0.00000 0.00000 0.00000 0.00000 1.85658 A55 1.96565 0.00000 0.00000 -0.00002 -0.00002 1.96563 A56 1.90823 0.00000 0.00000 0.00009 0.00009 1.90832 A57 1.91097 0.00000 0.00000 -0.00009 -0.00009 1.91089 A58 1.91634 0.00000 0.00000 0.00006 0.00006 1.91640 A59 1.91432 0.00000 0.00000 -0.00005 -0.00005 1.91427 A60 1.84439 0.00000 0.00000 0.00000 0.00000 1.84440 D1 -1.31679 -0.00001 0.00000 0.00023 0.00023 -1.31656 D2 1.47791 -0.00001 0.00000 -0.00018 -0.00018 1.47773 D3 1.20238 0.00000 0.00000 0.00037 0.00037 1.20275 D4 -2.28611 -0.00001 0.00000 -0.00003 -0.00003 -2.28614 D5 1.08951 0.00000 0.00000 -0.00004 -0.00004 1.08947 D6 -3.10863 0.00000 0.00000 -0.00005 -0.00005 -3.10868 D7 -0.98261 0.00000 0.00000 -0.00003 -0.00003 -0.98265 D8 -1.45791 -0.00001 0.00000 -0.00019 -0.00019 -1.45810 D9 0.62714 -0.00001 0.00000 -0.00021 -0.00021 0.62693 D10 2.75315 -0.00001 0.00000 -0.00019 -0.00019 2.75297 D11 1.05389 0.00000 0.00000 0.00026 0.00026 1.05415 D12 -3.13838 0.00000 0.00000 0.00031 0.00031 -3.13808 D13 -1.01912 0.00000 0.00000 0.00037 0.00037 -1.01875 D14 -1.62064 0.00002 0.00000 0.00079 0.00079 -1.61985 D15 0.47028 0.00002 0.00000 0.00083 0.00083 0.47111 D16 2.58955 0.00002 0.00000 0.00090 0.00090 2.59044 D17 0.37901 -0.00001 0.00000 0.00007 0.00007 0.37907 D18 -2.62967 0.00000 0.00000 0.00038 0.00038 -2.62928 D19 3.07871 -0.00002 0.00000 -0.00042 -0.00042 3.07829 D20 0.07003 -0.00001 0.00000 -0.00010 -0.00010 0.06993 D21 -0.79912 0.00001 0.00000 -0.00087 -0.00087 -0.79998 D22 1.32608 0.00001 0.00000 -0.00101 -0.00101 1.32507 D23 -2.94092 0.00001 0.00000 -0.00093 -0.00093 -2.94185 D24 -2.92486 0.00001 0.00000 -0.00091 -0.00091 -2.92576 D25 -0.79966 0.00000 0.00000 -0.00105 -0.00105 -0.80071 D26 1.21653 0.00000 0.00000 -0.00097 -0.00097 1.21556 D27 1.29392 0.00000 0.00000 -0.00097 -0.00097 1.29295 D28 -2.86407 0.00000 0.00000 -0.00111 -0.00111 -2.86518 D29 -0.84789 0.00000 0.00000 -0.00103 -0.00103 -0.84892 D30 0.81515 0.00000 0.00000 0.00110 0.00110 0.81626 D31 2.94701 0.00000 0.00000 0.00120 0.00120 2.94821 D32 -1.31218 0.00000 0.00000 0.00127 0.00127 -1.31091 D33 -1.30356 0.00000 0.00000 0.00125 0.00125 -1.30231 D34 0.82829 0.00000 0.00000 0.00135 0.00135 0.82964 D35 2.85228 0.00000 0.00000 0.00142 0.00142 2.85371 D36 2.95380 0.00000 0.00000 0.00116 0.00116 2.95497 D37 -1.19753 0.00000 0.00000 0.00126 0.00126 -1.19627 D38 0.82647 0.00000 0.00000 0.00133 0.00133 0.82780 D39 -0.88284 0.00000 0.00000 -0.00060 -0.00060 -0.88344 D40 -2.99812 0.00000 0.00000 -0.00059 -0.00059 -2.99871 D41 1.22770 0.00000 0.00000 -0.00062 -0.00062 1.22709 D42 -3.01865 0.00000 0.00000 -0.00070 -0.00070 -3.01935 D43 1.14926 0.00000 0.00000 -0.00069 -0.00069 1.14857 D44 -0.90810 0.00000 0.00000 -0.00072 -0.00072 -0.90882 D45 1.24956 0.00000 0.00000 -0.00076 -0.00076 1.24879 D46 -0.86572 0.00000 0.00000 -0.00075 -0.00075 -0.86647 D47 -2.92308 0.00000 0.00000 -0.00078 -0.00078 -2.92386 D48 -2.62890 0.00000 0.00000 -0.00031 -0.00031 -2.62922 D49 0.38564 -0.00001 0.00000 -0.00062 -0.00062 0.38502 D50 0.72826 0.00001 0.00000 -0.00006 -0.00006 0.72820 D51 -2.54038 0.00000 0.00000 -0.00037 -0.00037 -2.54075 D52 0.02112 0.00001 0.00000 0.00027 0.00027 0.02139 D53 2.15652 0.00001 0.00000 0.00040 0.00040 2.15692 D54 -2.11367 0.00001 0.00000 0.00041 0.00041 -2.11326 D55 2.96366 -0.00001 0.00000 0.00004 0.00004 2.96369 D56 -1.18412 0.00000 0.00000 0.00016 0.00016 -1.18396 D57 0.82887 0.00000 0.00000 0.00017 0.00017 0.82905 D58 2.96551 -0.00001 0.00000 0.00048 0.00048 2.96599 D59 -1.18306 -0.00001 0.00000 0.00061 0.00061 -1.18244 D60 0.83662 0.00000 0.00000 0.00064 0.00064 0.83726 D61 -0.02401 0.00001 0.00000 0.00085 0.00085 -0.02316 D62 2.11061 0.00002 0.00000 0.00098 0.00098 2.11159 D63 -2.15290 0.00002 0.00000 0.00101 0.00101 -2.15189 D64 -0.69643 -0.00001 0.00000 -0.00074 -0.00074 -0.69718 D65 1.41875 -0.00001 0.00000 -0.00085 -0.00085 1.41790 D66 -2.83005 -0.00001 0.00000 -0.00080 -0.00080 -2.83085 D67 -2.82543 -0.00001 0.00000 -0.00091 -0.00091 -2.82634 D68 -0.71024 -0.00001 0.00000 -0.00101 -0.00101 -0.71126 D69 1.32414 -0.00001 0.00000 -0.00096 -0.00096 1.32317 D70 1.42686 -0.00001 0.00000 -0.00093 -0.00093 1.42593 D71 -2.74114 -0.00001 0.00000 -0.00104 -0.00104 -2.74218 D72 -0.70676 -0.00001 0.00000 -0.00099 -0.00099 -0.70774 D73 1.09291 0.00000 0.00000 0.00047 0.00047 1.09338 D74 -3.05852 0.00000 0.00000 0.00047 0.00047 -3.05805 D75 -1.02225 0.00000 0.00000 0.00053 0.00053 -1.02172 D76 -1.02336 0.00000 0.00000 0.00056 0.00056 -1.02279 D77 1.10841 0.00000 0.00000 0.00056 0.00056 1.10897 D78 -3.13851 0.00000 0.00000 0.00062 0.00062 -3.13789 D79 -3.05913 0.00000 0.00000 0.00049 0.00049 -3.05864 D80 -0.92737 0.00000 0.00000 0.00049 0.00049 -0.92687 D81 1.10890 0.00000 0.00000 0.00055 0.00055 1.10945 D82 -0.73491 0.00000 0.00000 -0.00021 -0.00021 -0.73512 D83 -2.86574 0.00000 0.00000 -0.00035 -0.00035 -2.86609 D84 1.39799 0.00000 0.00000 -0.00037 -0.00037 1.39762 D85 -2.86914 0.00000 0.00000 -0.00024 -0.00024 -2.86938 D86 1.28321 0.00000 0.00000 -0.00038 -0.00038 1.28283 D87 -0.73625 0.00000 0.00000 -0.00039 -0.00039 -0.73664 D88 1.37912 0.00000 0.00000 -0.00027 -0.00027 1.37885 D89 -0.75171 0.00000 0.00000 -0.00042 -0.00042 -0.75213 D90 -2.77116 0.00000 0.00000 -0.00043 -0.00043 -2.77160 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002843 0.001800 NO RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-1.091519D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217418 -1.073057 -0.801230 2 6 0 -0.850229 0.311591 -0.891799 3 6 0 -1.973825 1.263621 -0.738977 4 6 0 -2.518320 0.950766 0.693593 5 6 0 -2.694822 -0.553058 1.012867 6 6 0 -1.478746 -1.456384 0.619372 7 6 0 1.085016 -0.868804 -0.905640 8 6 0 0.520534 0.389296 -0.648733 9 6 0 1.272262 1.530813 -0.045836 10 6 0 2.723286 1.141208 0.284271 11 6 0 2.794583 -0.281702 0.858461 12 6 0 2.307731 -1.318579 -0.168820 13 1 0 -1.668826 2.320079 -0.815561 14 1 0 -1.820522 1.391801 1.430339 15 1 0 -2.886959 -0.671688 2.093609 16 1 0 -1.732426 -2.521561 0.740160 17 1 0 1.257013 2.394580 -0.740347 18 1 0 3.342766 1.202699 -0.631140 19 1 0 3.828083 -0.516097 1.170123 20 1 0 2.096477 -2.281628 0.340313 21 1 0 -2.763297 1.098077 -1.495194 22 1 0 -3.486372 1.464477 0.825867 23 1 0 -3.593661 -0.928831 0.489449 24 1 0 -0.623962 -1.250805 1.289093 25 1 0 3.119159 -1.534865 -0.895067 26 1 0 2.171734 -0.343038 1.771631 27 1 0 3.154526 1.863763 0.999899 28 1 0 0.752366 1.870833 0.873258 29 1 0 -1.810245 -1.553007 -1.565165 30 1 0 0.805562 -1.483885 -1.756002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435368 0.000000 3 C 2.456846 1.480603 0.000000 4 C 2.832437 2.388418 1.564164 0.000000 5 C 2.396679 2.788888 2.624713 1.547441 0.000000 6 C 1.494436 2.409233 3.080364 2.623089 1.565145 7 C 2.313833 2.266869 3.732495 4.341936 4.250593 8 C 2.276447 1.394314 2.644696 3.369232 3.739982 9 C 3.680933 2.589811 3.330002 3.905345 4.604469 10 C 4.648703 3.852456 4.808833 5.261012 5.723399 11 C 4.413272 4.086571 5.260946 5.456473 5.498277 12 C 3.589833 3.626687 5.032351 5.402263 5.196917 13 H 3.423061 2.170239 1.102267 2.207760 3.556787 14 H 3.379225 2.738731 2.178500 1.106449 2.172823 15 H 3.365792 3.745366 3.550039 2.174464 1.104080 16 H 2.176988 3.386489 4.071083 3.560456 2.208071 17 H 4.260402 2.966859 3.423067 4.288814 5.232526 18 H 5.099341 4.294557 5.318033 6.014209 6.499070 19 H 5.445504 5.179111 6.361934 6.531126 6.524905 20 H 3.707514 4.114117 5.504636 5.645310 5.137785 21 H 2.754115 2.154641 1.105683 2.207374 3.003549 22 H 3.772887 3.350936 2.185607 1.103866 2.175309 23 H 2.707985 3.312539 2.989941 2.175067 1.105931 24 H 2.180191 2.692316 3.501076 2.964815 2.202638 25 H 4.362107 4.377836 5.813293 6.362654 6.197301 26 H 4.317278 4.081012 5.105895 4.983242 4.929828 27 H 5.566226 4.693167 5.448288 5.754004 6.328986 28 H 3.917964 2.848679 3.224922 3.402380 4.216378 29 H 1.079534 2.202675 2.939853 3.445611 2.903209 30 H 2.274383 2.590795 4.038331 4.793352 4.559140 6 7 8 9 10 6 C 0.000000 7 C 3.040359 0.000000 8 C 3.001957 1.402660 0.000000 9 C 4.115081 2.555873 1.493868 0.000000 10 C 4.951450 2.853063 2.507586 1.538257 0.000000 11 C 4.438286 2.525740 2.809479 2.533856 1.536051 12 C 3.870096 1.496741 2.518179 3.034198 2.535455 13 H 4.044358 4.214349 2.923877 3.140926 4.678677 14 H 2.981047 4.359964 3.287568 3.429830 4.692810 15 H 2.184534 4.981057 4.500793 5.169851 6.167265 16 H 1.101610 3.657627 3.934201 5.105651 5.785939 17 H 4.915601 3.272092 2.138214 1.108454 2.184202 18 H 5.646368 3.076347 2.937163 2.176517 1.107028 19 H 5.417555 3.457978 3.881734 3.492939 2.179902 20 H 3.679826 2.138112 3.255095 3.919585 3.480207 21 H 3.556224 4.361847 3.464450 4.309714 5.768098 22 H 3.550301 5.416632 4.402926 4.838271 6.241609 23 H 2.183589 4.882611 4.467608 5.478466 6.650638 24 H 1.105190 2.807735 2.784775 3.621477 4.235028 25 H 4.841530 2.140441 3.242827 3.678397 2.951088 26 H 3.986633 2.936863 3.020089 2.761079 2.172427 27 H 5.712738 3.921846 3.439470 2.178838 1.104616 28 H 4.014061 3.283404 2.136622 1.109342 2.182610 29 H 2.211657 3.047235 3.169372 4.617375 5.588570 30 H 3.295636 1.086064 2.194559 3.497267 3.838163 11 12 13 14 15 11 C 0.000000 12 C 1.538651 0.000000 13 H 5.430805 5.428730 0.000000 14 H 4.942353 5.190949 2.434908 0.000000 15 H 5.827315 5.702794 4.347158 2.415616 0.000000 16 H 5.052205 4.312340 5.085842 3.974734 2.566476 17 H 3.476032 3.901051 2.927754 3.897264 5.882670 18 H 2.173214 2.764395 5.137958 5.562823 7.053159 19 H 1.104625 2.179040 6.496372 5.967792 6.780032 20 H 2.180719 1.109643 6.057166 5.479519 5.522734 21 H 6.191407 5.771899 1.775685 3.087692 4.003357 22 H 6.519249 6.504340 2.594188 1.773618 2.555321 23 H 6.431533 5.950769 3.995429 3.068327 1.771688 24 H 3.579253 3.274893 4.274637 2.904320 2.470583 25 H 2.179594 1.110239 6.147497 6.194622 6.763928 26 H 1.107060 2.176125 5.341878 4.366264 5.079573 27 H 2.180041 3.494319 5.173862 5.015888 6.642609 28 H 2.967200 3.698301 2.985985 2.675736 4.604167 29 H 5.356736 4.354591 3.947492 4.200601 3.914418 30 H 3.498123 2.191572 4.634346 5.031765 5.395728 16 17 18 19 20 16 H 0.000000 17 H 5.941135 0.000000 18 H 6.442681 2.404761 0.000000 19 H 5.926720 4.328088 2.536600 0.000000 20 H 3.857194 4.872314 3.825897 2.608475 0.000000 21 H 4.377360 4.291108 6.167783 7.290800 6.197491 22 H 4.355706 5.081124 6.987741 7.585673 6.740717 23 H 2.462487 6.007204 7.342558 7.464312 5.850639 24 H 1.773370 4.576628 5.043996 4.513829 3.059994 25 H 5.213964 4.351099 2.759332 2.409454 1.769095 26 H 4.588285 3.826395 3.087705 1.770665 2.410905 27 H 6.571212 2.628836 1.769951 2.479191 4.328832 28 H 5.048269 1.769944 3.069168 3.904562 4.396998 29 H 2.501735 5.066739 5.917756 6.351986 4.407291 30 H 3.707961 4.034582 3.862700 4.316764 2.587932 21 22 23 24 25 21 H 0.000000 22 H 2.458538 0.000000 23 H 2.955785 2.419218 0.000000 24 H 4.224482 3.972496 3.092283 0.000000 25 H 6.472698 7.455918 6.880852 4.343063 0.000000 26 H 6.091263 6.014628 5.935228 2.978724 3.070723 27 H 6.467797 6.655166 7.321009 4.905214 3.891377 28 H 4.308898 4.258435 5.183954 3.436832 4.508598 29 H 2.818057 4.199005 2.791345 3.105702 4.974775 30 H 4.412629 5.812020 4.970241 3.372012 2.469117 26 27 28 29 30 26 H 0.000000 27 H 2.536024 0.000000 28 H 2.779011 2.405506 0.000000 29 H 5.334265 6.550024 4.922962 0.000000 30 H 3.951221 4.931467 4.262624 2.623669 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 -1.206562 -1.039378 -0.866719 2 6 0 -0.831024 0.345778 -0.891089 3 6 0 -1.952758 1.296758 -0.719231 4 6 0 -2.526294 0.926263 0.688035 5 6 0 -2.716170 -0.588773 0.939411 6 6 0 -1.497095 -1.481367 0.530985 7 6 0 1.098416 -0.843849 -0.918385 8 6 0 0.535153 0.405334 -0.618830 9 6 0 1.280601 1.515888 0.046465 10 6 0 2.723091 1.104407 0.387256 11 6 0 2.776437 -0.342041 0.901449 12 6 0 2.304505 -1.331476 -0.178248 13 1 0 -1.641250 2.353782 -0.744825 14 1 0 -1.840725 1.331587 1.456108 15 1 0 -2.929694 -0.752227 2.010244 16 1 0 -1.758190 -2.549273 0.601342 17 1 0 1.282919 2.408516 -0.610712 18 1 0 3.360407 1.201325 -0.512714 19 1 0 3.802589 -0.595318 1.222477 20 1 0 2.078827 -2.314123 0.285196 21 1 0 -2.728281 1.168016 -1.496743 22 1 0 -3.494231 1.439326 0.823628 23 1 0 -3.606543 -0.936844 0.383385 24 1 0 -0.654412 -1.309312 1.225050 25 1 0 3.128743 -1.521213 -0.897457 26 1 0 2.135796 -0.438692 1.799123 27 1 0 3.143920 1.793391 1.141165 28 1 0 0.744712 1.819390 0.969151 29 1 0 -1.786844 -1.483014 -1.661610 30 1 0 0.832460 -1.420578 -1.799399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7127991 0.6687024 0.5902603 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 416.2540230245 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_ts_opt_tsb_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000074 -0.000019 -0.000001 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) = 0.880362860060E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-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 0.000009440 0.000002838 0.000002507 2 6 0.000012878 0.000005023 -0.000040902 3 6 -0.000002268 0.000000467 0.000010832 4 6 0.000006404 0.000002574 0.000001809 5 6 0.000002991 0.000001537 0.000005344 6 6 0.000017400 -0.000004561 0.000001006 7 6 -0.000035785 -0.000039355 0.000032942 8 6 -0.000002281 0.000036312 -0.000017768 9 6 -0.000001693 0.000001006 0.000002883 10 6 0.000001953 0.000002364 -0.000002191 11 6 -0.000003320 0.000003503 0.000009130 12 6 0.000001553 -0.000002898 -0.000001042 13 1 0.000004839 -0.000001617 -0.000003123 14 1 -0.000003929 0.000005528 -0.000000140 15 1 -0.000000767 -0.000000675 -0.000000225 16 1 -0.000003574 0.000000733 -0.000000467 17 1 -0.000003780 0.000010090 0.000012371 18 1 -0.000001589 -0.000011317 -0.000001683 19 1 0.000000405 -0.000001546 -0.000001916 20 1 0.000000656 0.000000272 0.000000186 21 1 -0.000003430 0.000004233 0.000003438 22 1 -0.000003040 -0.000004999 -0.000002695 23 1 -0.000000152 -0.000000277 0.000000056 24 1 0.000001059 -0.000005031 -0.000000562 25 1 -0.000000309 0.000000089 -0.000000750 26 1 0.000001122 0.000000699 0.000000866 27 1 0.000001013 0.000007251 -0.000007774 28 1 -0.000002171 -0.000015062 0.000004520 29 1 0.000001936 -0.000006721 0.000001068 30 1 0.000004439 0.000009543 -0.000007720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040902 RMS 0.000010225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046097 RMS 0.000007499 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12631 0.00121 0.00273 0.00352 0.00485 Eigenvalues --- 0.01073 0.01311 0.01555 0.01854 0.02055 Eigenvalues --- 0.02522 0.02982 0.03026 0.03043 0.03064 Eigenvalues --- 0.03124 0.03169 0.03300 0.03417 0.03433 Eigenvalues --- 0.03509 0.03627 0.03640 0.03910 0.04240 Eigenvalues --- 0.04488 0.05219 0.05475 0.05814 0.05897 Eigenvalues --- 0.06100 0.06268 0.06633 0.06837 0.06922 Eigenvalues --- 0.07227 0.07332 0.07520 0.07658 0.07822 Eigenvalues --- 0.08454 0.09218 0.09472 0.09494 0.09703 Eigenvalues --- 0.11342 0.11519 0.14254 0.15184 0.15742 Eigenvalues --- 0.16224 0.17901 0.19154 0.23828 0.24007 Eigenvalues --- 0.24439 0.24921 0.25317 0.25332 0.25353 Eigenvalues --- 0.25408 0.25455 0.25485 0.25607 0.25678 Eigenvalues --- 0.26100 0.26555 0.26916 0.26942 0.27459 Eigenvalues --- 0.27581 0.28421 0.31705 0.32012 0.34046 Eigenvalues --- 0.35230 0.36198 0.36532 0.39229 0.42062 Eigenvalues --- 0.42612 0.44621 0.58129 0.75250 Eigenvectors required to have negative eigenvalues: A5 A6 A34 D2 A35 1 0.40546 -0.33041 0.31620 -0.30253 -0.24866 R5 D50 R17 D1 D4 1 0.22691 -0.19641 -0.19230 -0.18646 -0.18543 RFO step: Lambda0=2.246686537D-08 Lambda=-2.60787522D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113798 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71245 0.00000 0.00000 0.00002 0.00002 2.71247 R2 2.82408 0.00000 0.00000 0.00002 0.00002 2.82410 R3 2.04002 0.00000 0.00000 -0.00001 -0.00001 2.04001 R4 2.79793 0.00000 0.00000 0.00002 0.00002 2.79795 R5 2.63487 -0.00004 0.00000 0.00000 0.00000 2.63487 R6 2.95584 0.00000 0.00000 0.00000 0.00000 2.95584 R7 2.08298 0.00000 0.00000 -0.00001 -0.00001 2.08297 R8 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 R9 2.92424 0.00001 0.00000 -0.00002 -0.00002 2.92422 R10 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 R11 2.08601 0.00000 0.00000 -0.00001 -0.00001 2.08599 R12 2.95770 0.00001 0.00000 0.00000 0.00000 2.95770 R13 2.08641 0.00000 0.00000 -0.00001 -0.00001 2.08639 R14 2.08991 0.00000 0.00000 0.00001 0.00001 2.08991 R15 2.08174 0.00000 0.00000 0.00000 0.00000 2.08174 R16 2.08851 0.00000 0.00000 -0.00001 -0.00001 2.08850 R17 2.65064 0.00001 0.00000 0.00001 0.00001 2.65065 R18 2.82843 0.00000 0.00000 0.00003 0.00003 2.82846 R19 2.05236 0.00000 0.00000 0.00001 0.00001 2.05237 R20 2.82300 0.00000 0.00000 0.00001 0.00001 2.82301 R21 2.90688 0.00000 0.00000 -0.00003 -0.00003 2.90685 R22 2.09468 0.00000 0.00000 -0.00004 -0.00004 2.09463 R23 2.09635 0.00000 0.00000 0.00002 0.00002 2.09638 R24 2.90272 0.00001 0.00000 0.00001 0.00001 2.90273 R25 2.09198 0.00000 0.00000 0.00001 0.00001 2.09199 R26 2.08742 0.00000 0.00000 -0.00003 -0.00003 2.08739 R27 2.90763 0.00000 0.00000 0.00004 0.00004 2.90767 R28 2.08744 0.00000 0.00000 -0.00001 -0.00001 2.08743 R29 2.09204 0.00000 0.00000 -0.00001 -0.00001 2.09203 R30 2.09692 0.00000 0.00000 0.00001 0.00001 2.09693 R31 2.09805 0.00000 0.00000 -0.00001 -0.00001 2.09804 A1 1.93067 0.00000 0.00000 0.00002 0.00002 1.93068 A2 2.12317 0.00000 0.00000 0.00004 0.00004 2.12321 A3 2.05175 0.00000 0.00000 0.00002 0.00002 2.05177 A4 2.00384 0.00002 0.00000 0.00001 0.00001 2.00385 A5 1.86947 -0.00004 0.00000 -0.00005 -0.00005 1.86942 A6 2.33537 0.00002 0.00000 -0.00006 -0.00006 2.33532 A7 1.80297 -0.00001 0.00000 -0.00008 -0.00008 1.80289 A8 1.98136 0.00001 0.00000 0.00003 0.00003 1.98139 A9 1.95518 0.00000 0.00000 0.00000 0.00000 1.95517 A10 1.93014 0.00000 0.00000 0.00004 0.00004 1.93018 A11 1.92612 0.00001 0.00000 -0.00001 -0.00001 1.92612 A12 1.86873 0.00000 0.00000 0.00001 0.00001 1.86874 A13 2.00760 0.00001 0.00000 -0.00014 -0.00014 2.00746 A14 1.88660 0.00000 0.00000 0.00001 0.00001 1.88661 A15 1.89858 0.00000 0.00000 0.00006 0.00006 1.89864 A16 1.89855 0.00000 0.00000 0.00001 0.00001 1.89857 A17 1.90446 0.00000 0.00000 0.00006 0.00006 1.90452 A18 1.86270 0.00000 0.00000 0.00000 0.00000 1.86271 A19 2.00467 0.00000 0.00000 -0.00011 -0.00011 2.00456 A20 1.90311 0.00000 0.00000 0.00007 0.00007 1.90318 A21 1.90208 0.00000 0.00000 -0.00001 -0.00001 1.90207 A22 1.89578 0.00000 0.00000 0.00007 0.00007 1.89585 A23 1.89272 0.00000 0.00000 -0.00001 -0.00001 1.89270 A24 1.86015 0.00000 0.00000 0.00000 0.00000 1.86015 A25 1.79960 0.00000 0.00000 -0.00003 -0.00003 1.79958 A26 1.97416 0.00000 0.00000 0.00000 0.00000 1.97417 A27 1.97477 0.00000 0.00000 0.00001 0.00001 1.97478 A28 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A29 1.91902 0.00000 0.00000 0.00002 0.00002 1.91903 A30 1.86661 0.00000 0.00000 0.00000 0.00000 1.86661 A31 2.10380 -0.00001 0.00000 0.00011 0.00011 2.10391 A32 2.15056 0.00000 0.00000 -0.00007 -0.00007 2.15050 A33 2.01027 0.00001 0.00000 -0.00008 -0.00008 2.01018 A34 1.88991 -0.00005 0.00000 0.00000 0.00000 1.88991 A35 2.22389 0.00003 0.00000 0.00003 0.00003 2.22393 A36 2.16131 0.00002 0.00000 -0.00007 -0.00007 2.16125 A37 1.94738 -0.00001 0.00000 -0.00025 -0.00025 1.94712 A38 1.91311 0.00001 0.00000 0.00021 0.00021 1.91332 A39 1.91001 0.00000 0.00000 -0.00009 -0.00009 1.90993 A40 1.92282 0.00000 0.00000 0.00014 0.00014 1.92297 A41 1.91975 0.00000 0.00000 -0.00002 -0.00002 1.91973 A42 1.84815 0.00000 0.00000 0.00002 0.00002 1.84817 A43 1.93759 0.00000 0.00000 -0.00028 -0.00028 1.93731 A44 1.91382 0.00000 0.00000 0.00000 0.00000 1.91381 A45 1.91943 0.00000 0.00000 0.00012 0.00012 1.91955 A46 1.91196 0.00000 0.00000 -0.00001 -0.00001 1.91195 A47 1.92373 0.00000 0.00000 0.00015 0.00015 1.92388 A48 1.85555 0.00000 0.00000 0.00003 0.00003 1.85558 A49 1.93905 0.00000 0.00000 -0.00004 -0.00004 1.93901 A50 1.92353 0.00000 0.00000 0.00004 0.00004 1.92357 A51 1.91086 0.00000 0.00000 0.00001 0.00001 1.91087 A52 1.91922 0.00000 0.00000 0.00001 0.00001 1.91923 A53 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A54 1.85658 0.00000 0.00000 -0.00002 -0.00002 1.85656 A55 1.96563 0.00000 0.00000 0.00012 0.00012 1.96575 A56 1.90832 0.00000 0.00000 -0.00006 -0.00006 1.90826 A57 1.91089 0.00000 0.00000 -0.00001 -0.00001 1.91088 A58 1.91640 0.00000 0.00000 -0.00002 -0.00002 1.91638 A59 1.91427 0.00000 0.00000 -0.00003 -0.00003 1.91424 A60 1.84440 0.00000 0.00000 -0.00001 -0.00001 1.84439 D1 -1.31656 -0.00001 0.00000 0.00014 0.00014 -1.31642 D2 1.47773 -0.00001 0.00000 -0.00008 -0.00008 1.47765 D3 1.20275 0.00000 0.00000 0.00026 0.00026 1.20301 D4 -2.28614 -0.00001 0.00000 0.00003 0.00003 -2.28611 D5 1.08947 0.00000 0.00000 -0.00005 -0.00005 1.08942 D6 -3.10868 0.00000 0.00000 -0.00006 -0.00006 -3.10875 D7 -0.98265 0.00000 0.00000 -0.00006 -0.00006 -0.98270 D8 -1.45810 -0.00001 0.00000 -0.00016 -0.00016 -1.45827 D9 0.62693 -0.00001 0.00000 -0.00018 -0.00018 0.62675 D10 2.75297 -0.00001 0.00000 -0.00017 -0.00017 2.75279 D11 1.05415 0.00000 0.00000 0.00014 0.00014 1.05428 D12 -3.13808 0.00000 0.00000 0.00016 0.00016 -3.13792 D13 -1.01875 0.00000 0.00000 0.00019 0.00019 -1.01856 D14 -1.61985 0.00002 0.00000 0.00043 0.00043 -1.61941 D15 0.47111 0.00001 0.00000 0.00045 0.00045 0.47157 D16 2.59044 0.00002 0.00000 0.00049 0.00049 2.59093 D17 0.37907 -0.00001 0.00000 0.00006 0.00006 0.37913 D18 -2.62928 0.00000 0.00000 0.00031 0.00031 -2.62897 D19 3.07829 -0.00001 0.00000 -0.00021 -0.00021 3.07808 D20 0.06993 0.00000 0.00000 0.00004 0.00004 0.06997 D21 -0.79998 0.00001 0.00000 -0.00046 -0.00046 -0.80044 D22 1.32507 0.00001 0.00000 -0.00053 -0.00053 1.32454 D23 -2.94185 0.00001 0.00000 -0.00049 -0.00049 -2.94234 D24 -2.92576 0.00001 0.00000 -0.00048 -0.00048 -2.92624 D25 -0.80071 0.00001 0.00000 -0.00055 -0.00055 -0.80126 D26 1.21556 0.00000 0.00000 -0.00051 -0.00051 1.21505 D27 1.29295 0.00001 0.00000 -0.00051 -0.00051 1.29244 D28 -2.86518 0.00000 0.00000 -0.00058 -0.00058 -2.86577 D29 -0.84892 0.00000 0.00000 -0.00054 -0.00054 -0.84946 D30 0.81626 0.00000 0.00000 0.00059 0.00059 0.81684 D31 2.94821 0.00000 0.00000 0.00065 0.00065 2.94886 D32 -1.31091 0.00000 0.00000 0.00068 0.00068 -1.31023 D33 -1.30231 0.00000 0.00000 0.00066 0.00066 -1.30165 D34 0.82964 0.00000 0.00000 0.00072 0.00072 0.83036 D35 2.85371 0.00000 0.00000 0.00076 0.00076 2.85447 D36 2.95497 0.00000 0.00000 0.00062 0.00062 2.95558 D37 -1.19627 0.00000 0.00000 0.00068 0.00068 -1.19559 D38 0.82780 0.00000 0.00000 0.00071 0.00071 0.82851 D39 -0.88344 0.00000 0.00000 -0.00031 -0.00031 -0.88375 D40 -2.99871 0.00000 0.00000 -0.00030 -0.00030 -2.99901 D41 1.22709 0.00000 0.00000 -0.00031 -0.00031 1.22678 D42 -3.01935 0.00000 0.00000 -0.00037 -0.00037 -3.01973 D43 1.14857 0.00000 0.00000 -0.00036 -0.00036 1.14820 D44 -0.90882 0.00000 0.00000 -0.00037 -0.00037 -0.90919 D45 1.24879 0.00000 0.00000 -0.00040 -0.00040 1.24839 D46 -0.86647 0.00000 0.00000 -0.00039 -0.00039 -0.86686 D47 -2.92386 0.00000 0.00000 -0.00040 -0.00040 -2.92426 D48 -2.62922 0.00000 0.00000 -0.00019 -0.00019 -2.62941 D49 0.38502 -0.00001 0.00000 -0.00042 -0.00042 0.38459 D50 0.72820 0.00001 0.00000 0.00003 0.00003 0.72823 D51 -2.54075 0.00000 0.00000 -0.00020 -0.00020 -2.54095 D52 0.02139 0.00000 0.00000 -0.00136 -0.00136 0.02003 D53 2.15692 0.00000 0.00000 -0.00134 -0.00134 2.15558 D54 -2.11326 0.00000 0.00000 -0.00139 -0.00139 -2.11465 D55 2.96369 -0.00001 0.00000 -0.00156 -0.00156 2.96213 D56 -1.18396 0.00000 0.00000 -0.00155 -0.00155 -1.18551 D57 0.82905 0.00000 0.00000 -0.00160 -0.00160 0.82744 D58 2.96599 -0.00001 0.00000 0.00194 0.00194 2.96793 D59 -1.18244 -0.00001 0.00000 0.00210 0.00210 -1.18034 D60 0.83726 0.00000 0.00000 0.00219 0.00219 0.83945 D61 -0.02316 0.00001 0.00000 0.00222 0.00222 -0.02094 D62 2.11159 0.00001 0.00000 0.00238 0.00238 2.11397 D63 -2.15189 0.00001 0.00000 0.00247 0.00247 -2.14942 D64 -0.69718 0.00000 0.00000 -0.00218 -0.00218 -0.69935 D65 1.41790 -0.00001 0.00000 -0.00237 -0.00237 1.41553 D66 -2.83085 0.00000 0.00000 -0.00227 -0.00227 -2.83312 D67 -2.82634 -0.00001 0.00000 -0.00237 -0.00237 -2.82871 D68 -0.71126 -0.00001 0.00000 -0.00257 -0.00257 -0.71383 D69 1.32317 -0.00001 0.00000 -0.00246 -0.00246 1.32071 D70 1.42593 -0.00001 0.00000 -0.00247 -0.00247 1.42346 D71 -2.74218 -0.00001 0.00000 -0.00267 -0.00267 -2.74485 D72 -0.70774 -0.00001 0.00000 -0.00256 -0.00256 -0.71031 D73 1.09338 0.00000 0.00000 0.00055 0.00055 1.09393 D74 -3.05805 0.00000 0.00000 0.00056 0.00056 -3.05748 D75 -1.02172 0.00000 0.00000 0.00057 0.00057 -1.02115 D76 -1.02279 0.00000 0.00000 0.00075 0.00075 -1.02205 D77 1.10897 0.00000 0.00000 0.00076 0.00076 1.10973 D78 -3.13789 0.00000 0.00000 0.00077 0.00077 -3.13712 D79 -3.05864 0.00000 0.00000 0.00063 0.00063 -3.05801 D80 -0.92687 0.00000 0.00000 0.00064 0.00064 -0.92623 D81 1.10945 0.00000 0.00000 0.00065 0.00065 1.11010 D82 -0.73512 0.00000 0.00000 0.00125 0.00125 -0.73387 D83 -2.86609 0.00000 0.00000 0.00125 0.00125 -2.86484 D84 1.39762 0.00000 0.00000 0.00129 0.00129 1.39892 D85 -2.86938 0.00000 0.00000 0.00122 0.00122 -2.86816 D86 1.28283 0.00000 0.00000 0.00122 0.00122 1.28405 D87 -0.73664 0.00000 0.00000 0.00127 0.00127 -0.73538 D88 1.37885 0.00000 0.00000 0.00123 0.00123 1.38008 D89 -0.75213 0.00000 0.00000 0.00123 0.00123 -0.75089 D90 -2.77160 0.00000 0.00000 0.00128 0.00128 -2.77032 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004954 0.001800 NO RMS Displacement 0.001138 0.001200 YES Predicted change in Energy=-1.191598D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217388 -1.073012 -0.801422 2 6 0 -0.850194 0.311659 -0.891802 3 6 0 -1.973819 1.263684 -0.739088 4 6 0 -2.518345 0.950758 0.693456 5 6 0 -2.695327 -0.553103 1.012247 6 6 0 -1.479154 -1.456447 0.619082 7 6 0 1.085045 -0.868768 -0.905000 8 6 0 0.520476 0.389317 -0.648191 9 6 0 1.271988 1.530625 -0.044617 10 6 0 2.723604 1.141366 0.283212 11 6 0 2.795604 -0.281204 0.858174 12 6 0 2.307618 -1.318678 -0.167995 13 1 0 -1.668866 2.320150 -0.815677 14 1 0 -1.820298 1.391320 1.430252 15 1 0 -2.888109 -0.672041 2.092832 16 1 0 -1.732913 -2.521621 0.739712 17 1 0 1.255275 2.395461 -0.737725 18 1 0 3.341439 1.202117 -0.633367 19 1 0 3.829444 -0.515409 1.168831 20 1 0 2.095732 -2.281062 0.342138 21 1 0 -2.763250 1.098082 -1.495335 22 1 0 -3.486177 1.464810 0.825964 23 1 0 -3.593925 -0.928568 0.488185 24 1 0 -0.624568 -1.250954 1.289078 25 1 0 3.118699 -1.536324 -0.894218 26 1 0 2.173775 -0.342033 1.772068 27 1 0 3.156167 1.864399 0.997531 28 1 0 0.752921 1.868782 0.875647 29 1 0 -1.809879 -1.552988 -1.565594 30 1 0 0.805892 -1.483702 -1.755576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435379 0.000000 3 C 2.456872 1.480611 0.000000 4 C 2.832454 2.388351 1.564165 0.000000 5 C 2.396665 2.788858 2.624588 1.547433 0.000000 6 C 1.494448 2.409265 3.080329 2.622992 1.565147 7 C 2.313793 2.266877 3.732496 4.341677 4.250493 8 C 2.276413 1.394315 2.644672 3.368927 3.739866 9 C 3.680852 2.589837 3.329986 3.904820 4.604179 10 C 4.648797 3.852415 4.808934 5.261432 5.724293 11 C 4.414218 4.087266 5.261684 5.457373 5.499817 12 C 3.589881 3.626798 5.032439 5.402070 5.196973 13 H 3.423095 2.170266 1.102262 2.207788 3.556755 14 H 3.378875 2.738377 2.178507 1.106451 2.172828 15 H 3.365827 3.745505 3.550032 2.174502 1.104072 16 H 2.177001 3.386519 4.071047 3.560402 2.208072 17 H 4.260097 2.966307 3.421692 4.286684 5.231031 18 H 5.097779 4.292958 5.316666 6.013377 6.498567 19 H 5.446405 5.179697 6.362641 6.532233 6.526759 20 H 3.707274 4.113793 5.504137 5.644271 5.137036 21 H 2.754062 2.154646 1.105683 2.207371 3.003163 22 H 3.773106 3.350953 2.185650 1.103859 2.175343 23 H 2.707744 3.312187 2.989466 2.175057 1.105935 24 H 2.180203 2.692379 3.501048 2.964573 2.202651 25 H 4.361756 4.378031 5.813592 6.362590 6.197115 26 H 4.319394 4.082635 5.107521 4.985048 4.932548 27 H 5.567099 4.693774 5.449171 5.755631 6.331233 28 H 3.917759 2.849297 3.226241 3.402521 4.215994 29 H 1.079529 2.202703 2.940006 3.445864 2.903284 30 H 2.274365 2.590761 4.038338 4.793214 4.559100 6 7 8 9 10 6 C 0.000000 7 C 3.040280 0.000000 8 C 3.001890 1.402665 0.000000 9 C 4.114836 2.555836 1.493872 0.000000 10 C 4.952233 2.852607 2.507361 1.538241 0.000000 11 C 4.439810 2.525872 2.809793 2.533606 1.536056 12 C 3.870156 1.496756 2.518275 3.034185 2.535438 13 H 4.044404 4.214404 2.923933 3.141099 4.678769 14 H 2.980629 4.359176 3.286816 3.428830 4.693104 15 H 2.184580 4.981129 4.500905 5.169800 6.168832 16 H 1.101609 3.657580 3.934159 5.105419 5.786745 17 H 4.914796 3.272943 2.138354 1.108431 2.184275 18 H 5.645768 3.074681 2.935761 2.176504 1.107035 19 H 5.419316 3.457943 3.881928 3.492749 2.179933 20 H 3.679198 2.138087 3.254706 3.918813 3.480045 21 H 3.556020 4.361923 3.464515 4.309852 5.768074 22 H 3.550307 5.416447 4.402623 4.837600 6.241841 23 H 2.183586 4.882345 4.467266 5.478012 6.651151 24 H 1.105187 2.807636 2.784713 3.621167 4.236180 25 H 4.841147 2.140443 3.243360 3.679449 2.951689 26 H 3.989384 2.937597 3.020914 2.760510 2.172436 27 H 5.714669 3.921655 3.439641 2.178901 1.104599 28 H 4.013120 3.282559 2.136570 1.109354 2.182591 29 H 2.211676 3.047150 3.169343 4.617353 5.588389 30 H 3.295629 1.086070 2.194530 3.497255 3.837350 11 12 13 14 15 11 C 0.000000 12 C 1.538670 0.000000 13 H 5.431419 5.428902 0.000000 14 H 4.942789 5.190199 2.435129 0.000000 15 H 5.829385 5.703074 4.347319 2.415924 0.000000 16 H 5.053808 4.312412 5.085871 3.974366 2.566390 17 H 3.476211 3.902159 2.926149 3.894557 5.881263 18 H 2.173216 2.764012 5.136768 5.562180 7.053502 19 H 1.104620 2.179060 6.496929 5.968546 6.782612 20 H 2.180722 1.109647 6.056722 5.477743 5.522006 21 H 6.192115 5.772024 1.775686 3.087751 4.002982 22 H 6.519998 6.504138 2.594072 1.773617 2.555146 23 H 6.432888 5.950711 3.995006 3.068406 1.771687 24 H 3.581016 3.274960 4.274732 2.903672 2.470785 25 H 2.179586 1.110235 6.148116 6.194187 6.763963 26 H 1.107057 2.176142 5.343176 4.367376 5.082761 27 H 2.180146 3.494348 5.174589 5.017595 6.645787 28 H 2.965687 3.696779 2.988204 2.675260 4.603740 29 H 5.357477 4.354533 3.947589 4.200495 3.914426 30 H 3.498091 2.191535 4.634341 5.031115 5.395802 16 17 18 19 20 16 H 0.000000 17 H 5.940522 0.000000 18 H 6.442098 2.405627 0.000000 19 H 5.928647 4.328333 2.536920 0.000000 20 H 3.856742 4.872612 3.825694 2.608967 0.000000 21 H 4.377132 4.290188 6.166120 7.291417 6.197147 22 H 4.355801 5.078642 6.986773 7.586642 6.739685 23 H 2.462610 6.005561 7.341455 7.465948 5.850023 24 H 1.773365 4.575816 5.044062 4.515940 3.059060 25 H 5.213318 4.353823 2.759840 2.409066 1.769088 26 H 4.591141 3.825778 3.087710 1.770648 2.410524 27 H 6.573184 2.628028 1.769963 2.479140 4.328846 28 H 5.047128 1.769950 3.069526 3.903245 4.394199 29 H 2.501722 5.066635 5.915718 6.352607 4.407191 30 H 3.708001 4.035576 3.860307 4.316435 2.588412 21 22 23 24 25 21 H 0.000000 22 H 2.458767 0.000000 23 H 2.954941 2.419496 0.000000 24 H 4.224321 3.972235 3.092319 0.000000 25 H 6.472926 7.455885 6.880387 4.342841 0.000000 26 H 6.092953 6.016216 5.937907 2.981634 3.070553 27 H 6.468471 6.656564 7.322830 4.907585 3.891663 28 H 4.310336 4.258594 5.183663 3.435282 4.508223 29 H 2.818161 4.199599 2.791188 3.105694 4.974123 30 H 4.412721 5.812050 4.970012 3.371988 2.468558 26 27 28 29 30 26 H 0.000000 27 H 2.536404 0.000000 28 H 2.776706 2.406338 0.000000 29 H 5.336281 6.550554 4.923020 0.000000 30 H 3.952060 4.930838 4.262076 2.623576 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 -1.206669 -1.039363 -0.866730 2 6 0 -0.831064 0.345787 -0.891064 3 6 0 -1.952761 1.296836 -0.719279 4 6 0 -2.526204 0.926418 0.688046 5 6 0 -2.716600 -0.588602 0.939074 6 6 0 -1.497520 -1.481322 0.530929 7 6 0 1.098296 -0.843997 -0.917816 8 6 0 0.535039 0.405229 -0.618407 9 6 0 1.280379 1.515565 0.047383 10 6 0 2.723521 1.104479 0.385814 11 6 0 2.777537 -0.341626 0.900919 12 6 0 2.304289 -1.331763 -0.177584 13 1 0 -1.641248 2.353851 -0.744999 14 1 0 -1.840290 1.331294 1.456050 15 1 0 -2.930666 -0.752254 2.009760 16 1 0 -1.758737 -2.549201 0.601242 17 1 0 1.281190 2.409155 -0.608449 18 1 0 3.359125 1.200611 -0.515459 19 1 0 3.804070 -0.594696 1.220876 20 1 0 2.077962 -2.313737 0.286981 21 1 0 -2.728327 1.168013 -1.496734 22 1 0 -3.493885 1.439868 0.823945 23 1 0 -3.606791 -0.936342 0.382541 24 1 0 -0.654962 -1.309350 1.225162 25 1 0 3.128090 -1.522960 -0.896901 26 1 0 2.137990 -0.437700 1.799432 27 1 0 3.145811 1.794032 1.138360 28 1 0 0.745398 1.817255 0.971204 29 1 0 -1.786714 -1.483055 -1.661757 30 1 0 0.832528 -1.420632 -1.798956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7131688 0.6686336 0.5901663 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 416.2526559693 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_ts_opt_tsb_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 -0.000031 0.000022 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) = 0.880361262111E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-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 0.000013419 0.000000232 0.000001985 2 6 0.000011003 0.000003426 -0.000029593 3 6 -0.000001149 -0.000000013 0.000007455 4 6 0.000006643 0.000001681 0.000000946 5 6 0.000003332 0.000000738 0.000003003 6 6 0.000013941 -0.000003800 -0.000000198 7 6 -0.000030027 -0.000034258 0.000022585 8 6 -0.000005469 0.000032999 -0.000010676 9 6 -0.000001663 -0.000000566 0.000002761 10 6 0.000001272 0.000000101 -0.000003899 11 6 -0.000004558 0.000001961 0.000005988 12 6 -0.000000372 -0.000002560 -0.000000023 13 1 0.000006122 -0.000001841 -0.000001324 14 1 -0.000006574 0.000007151 0.000001444 15 1 0.000002842 0.000000338 0.000000579 16 1 -0.000002984 0.000000480 -0.000001667 17 1 -0.000001457 0.000005415 0.000006313 18 1 0.000001548 -0.000004857 0.000000857 19 1 0.000000923 -0.000002055 -0.000003776 20 1 0.000000560 -0.000000098 -0.000000192 21 1 -0.000003194 0.000006086 0.000002706 22 1 -0.000004208 -0.000006377 -0.000005508 23 1 -0.000001992 -0.000000527 0.000003479 24 1 0.000000253 -0.000004683 0.000000449 25 1 -0.000000004 0.000000355 -0.000000458 26 1 0.000002976 0.000001043 0.000002187 27 1 -0.000002475 0.000004176 -0.000002432 28 1 -0.000001732 -0.000007328 0.000001872 29 1 0.000000103 -0.000004803 0.000001387 30 1 0.000002922 0.000007586 -0.000006249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034258 RMS 0.000008255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044555 RMS 0.000006977 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 --- -0.12572 0.00098 0.00243 0.00297 0.00484 Eigenvalues --- 0.01029 0.01310 0.01552 0.01846 0.02050 Eigenvalues --- 0.02523 0.02957 0.03026 0.03043 0.03062 Eigenvalues --- 0.03117 0.03157 0.03290 0.03404 0.03427 Eigenvalues --- 0.03518 0.03631 0.03647 0.03910 0.04232 Eigenvalues --- 0.04488 0.05218 0.05474 0.05804 0.05895 Eigenvalues --- 0.06100 0.06262 0.06632 0.06837 0.06922 Eigenvalues --- 0.07223 0.07331 0.07520 0.07658 0.07822 Eigenvalues --- 0.08436 0.09217 0.09471 0.09494 0.09703 Eigenvalues --- 0.11336 0.11516 0.14255 0.15184 0.15742 Eigenvalues --- 0.16224 0.17865 0.19120 0.23828 0.24004 Eigenvalues --- 0.24439 0.24920 0.25317 0.25332 0.25353 Eigenvalues --- 0.25408 0.25455 0.25485 0.25607 0.25678 Eigenvalues --- 0.26100 0.26553 0.26916 0.26942 0.27458 Eigenvalues --- 0.27581 0.28421 0.31705 0.32012 0.34045 Eigenvalues --- 0.35228 0.36197 0.36532 0.39229 0.42060 Eigenvalues --- 0.42612 0.44620 0.58128 0.75243 Eigenvectors required to have negative eigenvalues: A5 A6 A34 D2 A35 1 0.40476 -0.33073 0.31550 -0.30578 -0.24792 R5 D50 R17 D4 D1 1 0.22725 -0.19938 -0.19256 -0.18898 -0.18740 RFO step: Lambda0=2.361735212D-08 Lambda=-1.65369495D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084706 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71247 0.00000 0.00000 -0.00003 -0.00003 2.71245 R2 2.82410 0.00000 0.00000 -0.00001 -0.00001 2.82409 R3 2.04001 0.00000 0.00000 0.00000 0.00000 2.04001 R4 2.79795 0.00000 0.00000 -0.00003 -0.00003 2.79792 R5 2.63487 -0.00003 0.00000 0.00003 0.00003 2.63490 R6 2.95584 0.00000 0.00000 0.00000 0.00000 2.95585 R7 2.08297 0.00000 0.00000 0.00001 0.00001 2.08299 R8 2.08944 0.00000 0.00000 0.00000 0.00000 2.08943 R9 2.92422 0.00001 0.00000 0.00002 0.00002 2.92425 R10 2.09089 0.00000 0.00000 -0.00001 -0.00001 2.09087 R11 2.08599 0.00000 0.00000 0.00002 0.00002 2.08601 R12 2.95770 0.00001 0.00000 0.00000 0.00000 2.95770 R13 2.08639 0.00000 0.00000 0.00001 0.00001 2.08641 R14 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 R15 2.08174 0.00000 0.00000 0.00001 0.00001 2.08175 R16 2.08850 0.00000 0.00000 -0.00001 -0.00001 2.08849 R17 2.65065 0.00001 0.00000 0.00000 0.00000 2.65065 R18 2.82846 0.00000 0.00000 0.00002 0.00002 2.82848 R19 2.05237 0.00000 0.00000 0.00001 0.00001 2.05239 R20 2.82301 0.00000 0.00000 0.00000 0.00000 2.82301 R21 2.90685 0.00000 0.00000 -0.00002 -0.00002 2.90683 R22 2.09463 0.00000 0.00000 -0.00003 -0.00003 2.09460 R23 2.09638 0.00000 0.00000 0.00002 0.00002 2.09640 R24 2.90273 0.00001 0.00000 0.00001 0.00001 2.90274 R25 2.09199 0.00000 0.00000 0.00001 0.00001 2.09200 R26 2.08739 0.00000 0.00000 -0.00002 -0.00002 2.08737 R27 2.90767 0.00000 0.00000 0.00003 0.00003 2.90769 R28 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 R29 2.09203 0.00000 0.00000 -0.00001 -0.00001 2.09203 R30 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 R31 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A1 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A2 2.12321 0.00000 0.00000 0.00005 0.00005 2.12326 A3 2.05177 0.00000 0.00000 0.00000 0.00000 2.05177 A4 2.00385 0.00001 0.00000 0.00003 0.00003 2.00389 A5 1.86942 -0.00004 0.00000 -0.00003 -0.00003 1.86939 A6 2.33532 0.00002 0.00000 -0.00004 -0.00004 2.33528 A7 1.80289 -0.00001 0.00000 0.00007 0.00007 1.80296 A8 1.98139 0.00001 0.00000 -0.00007 -0.00007 1.98133 A9 1.95517 0.00000 0.00000 0.00004 0.00004 1.95521 A10 1.93018 0.00000 0.00000 -0.00002 -0.00002 1.93016 A11 1.92612 0.00000 0.00000 -0.00001 -0.00001 1.92611 A12 1.86874 0.00000 0.00000 -0.00001 -0.00001 1.86873 A13 2.00746 0.00001 0.00000 0.00016 0.00016 2.00762 A14 1.88661 0.00000 0.00000 0.00000 0.00000 1.88661 A15 1.89864 0.00000 0.00000 -0.00008 -0.00008 1.89855 A16 1.89857 0.00000 0.00000 0.00002 0.00002 1.89859 A17 1.90452 0.00000 0.00000 -0.00011 -0.00011 1.90441 A18 1.86271 0.00000 0.00000 -0.00001 -0.00001 1.86270 A19 2.00456 0.00000 0.00000 0.00018 0.00018 2.00475 A20 1.90318 0.00000 0.00000 -0.00007 -0.00007 1.90311 A21 1.90207 0.00000 0.00000 -0.00003 -0.00003 1.90204 A22 1.89585 0.00000 0.00000 -0.00007 -0.00007 1.89578 A23 1.89270 0.00000 0.00000 -0.00003 -0.00003 1.89268 A24 1.86015 0.00000 0.00000 -0.00001 -0.00001 1.86015 A25 1.79958 0.00000 0.00000 0.00005 0.00005 1.79963 A26 1.97417 0.00000 0.00000 -0.00004 -0.00004 1.97413 A27 1.97478 0.00000 0.00000 0.00004 0.00004 1.97482 A28 1.93005 0.00000 0.00000 -0.00005 -0.00005 1.93000 A29 1.91903 0.00000 0.00000 0.00001 0.00001 1.91905 A30 1.86661 0.00000 0.00000 -0.00002 -0.00002 1.86660 A31 2.10391 -0.00001 0.00000 0.00009 0.00009 2.10401 A32 2.15050 0.00000 0.00000 -0.00007 -0.00007 2.15043 A33 2.01018 0.00001 0.00000 -0.00007 -0.00007 2.01011 A34 1.88991 -0.00004 0.00000 -0.00002 -0.00002 1.88989 A35 2.22393 0.00003 0.00000 0.00002 0.00002 2.22394 A36 2.16125 0.00001 0.00000 -0.00003 -0.00003 2.16122 A37 1.94712 -0.00001 0.00000 -0.00018 -0.00018 1.94695 A38 1.91332 0.00000 0.00000 0.00018 0.00018 1.91349 A39 1.90993 0.00000 0.00000 -0.00009 -0.00009 1.90984 A40 1.92297 0.00000 0.00000 0.00011 0.00011 1.92307 A41 1.91973 0.00000 0.00000 -0.00002 -0.00002 1.91971 A42 1.84817 0.00000 0.00000 0.00002 0.00002 1.84819 A43 1.93731 0.00000 0.00000 -0.00019 -0.00019 1.93712 A44 1.91381 0.00000 0.00000 0.00001 0.00001 1.91382 A45 1.91955 0.00000 0.00000 0.00007 0.00007 1.91962 A46 1.91195 0.00000 0.00000 -0.00001 -0.00001 1.91194 A47 1.92388 0.00000 0.00000 0.00011 0.00011 1.92399 A48 1.85558 0.00000 0.00000 0.00002 0.00002 1.85560 A49 1.93901 0.00000 0.00000 -0.00002 -0.00002 1.93899 A50 1.92357 0.00000 0.00000 0.00002 0.00002 1.92358 A51 1.91087 0.00000 0.00000 0.00001 0.00001 1.91088 A52 1.91923 0.00000 0.00000 -0.00002 -0.00002 1.91921 A53 1.91279 0.00000 0.00000 0.00002 0.00002 1.91281 A54 1.85656 0.00000 0.00000 -0.00001 -0.00001 1.85655 A55 1.96575 0.00000 0.00000 0.00010 0.00010 1.96585 A56 1.90826 0.00000 0.00000 -0.00004 -0.00004 1.90823 A57 1.91088 0.00000 0.00000 -0.00002 -0.00002 1.91086 A58 1.91638 0.00000 0.00000 -0.00002 -0.00002 1.91636 A59 1.91424 0.00000 0.00000 -0.00003 -0.00003 1.91421 A60 1.84439 0.00000 0.00000 -0.00001 -0.00001 1.84438 D1 -1.31642 -0.00001 0.00000 -0.00014 -0.00014 -1.31656 D2 1.47765 -0.00001 0.00000 -0.00023 -0.00023 1.47742 D3 1.20301 0.00000 0.00000 -0.00005 -0.00005 1.20296 D4 -2.28611 -0.00001 0.00000 -0.00014 -0.00014 -2.28625 D5 1.08942 0.00000 0.00000 -0.00008 -0.00008 1.08934 D6 -3.10875 0.00000 0.00000 -0.00013 -0.00013 -3.10887 D7 -0.98270 0.00000 0.00000 -0.00014 -0.00014 -0.98285 D8 -1.45827 0.00000 0.00000 -0.00018 -0.00018 -1.45845 D9 0.62675 0.00000 0.00000 -0.00023 -0.00023 0.62652 D10 2.75279 0.00000 0.00000 -0.00025 -0.00025 2.75254 D11 1.05428 0.00000 0.00000 -0.00013 -0.00013 1.05416 D12 -3.13792 0.00000 0.00000 -0.00014 -0.00014 -3.13806 D13 -1.01856 0.00000 0.00000 -0.00017 -0.00017 -1.01873 D14 -1.61941 0.00001 0.00000 -0.00001 -0.00001 -1.61942 D15 0.47157 0.00001 0.00000 -0.00003 -0.00003 0.47154 D16 2.59093 0.00001 0.00000 -0.00006 -0.00006 2.59087 D17 0.37913 -0.00001 0.00000 0.00011 0.00011 0.37924 D18 -2.62897 0.00000 0.00000 0.00046 0.00046 -2.62852 D19 3.07808 -0.00001 0.00000 0.00002 0.00002 3.07809 D20 0.06997 0.00000 0.00000 0.00036 0.00036 0.07033 D21 -0.80044 0.00001 0.00000 0.00055 0.00055 -0.79990 D22 1.32454 0.00001 0.00000 0.00069 0.00069 1.32523 D23 -2.94234 0.00001 0.00000 0.00064 0.00064 -2.94170 D24 -2.92624 0.00001 0.00000 0.00059 0.00059 -2.92565 D25 -0.80126 0.00001 0.00000 0.00074 0.00074 -0.80052 D26 1.21505 0.00001 0.00000 0.00069 0.00069 1.21574 D27 1.29244 0.00001 0.00000 0.00063 0.00063 1.29307 D28 -2.86577 0.00001 0.00000 0.00077 0.00077 -2.86499 D29 -0.84946 0.00000 0.00000 0.00072 0.00072 -0.84873 D30 0.81684 0.00000 0.00000 -0.00074 -0.00074 0.81610 D31 2.94886 0.00000 0.00000 -0.00075 -0.00075 2.94811 D32 -1.31023 0.00000 0.00000 -0.00081 -0.00081 -1.31104 D33 -1.30165 0.00000 0.00000 -0.00087 -0.00087 -1.30252 D34 0.83036 0.00000 0.00000 -0.00088 -0.00088 0.82948 D35 2.85447 0.00000 0.00000 -0.00094 -0.00094 2.85352 D36 2.95558 0.00000 0.00000 -0.00082 -0.00082 2.95476 D37 -1.19559 0.00000 0.00000 -0.00083 -0.00083 -1.19642 D38 0.82851 0.00000 0.00000 -0.00089 -0.00089 0.82762 D39 -0.88375 0.00000 0.00000 0.00047 0.00047 -0.88328 D40 -2.99901 0.00000 0.00000 0.00051 0.00051 -2.99850 D41 1.22678 0.00000 0.00000 0.00055 0.00055 1.22733 D42 -3.01973 0.00000 0.00000 0.00048 0.00048 -3.01924 D43 1.14820 0.00000 0.00000 0.00052 0.00052 1.14872 D44 -0.90919 0.00000 0.00000 0.00056 0.00056 -0.90863 D45 1.24839 0.00000 0.00000 0.00054 0.00054 1.24893 D46 -0.86686 0.00000 0.00000 0.00058 0.00058 -0.86629 D47 -2.92426 0.00000 0.00000 0.00062 0.00062 -2.92364 D48 -2.62941 0.00000 0.00000 -0.00015 -0.00015 -2.62956 D49 0.38459 -0.00001 0.00000 -0.00048 -0.00048 0.38412 D50 0.72823 0.00001 0.00000 0.00011 0.00011 0.72835 D51 -2.54095 0.00000 0.00000 -0.00021 -0.00021 -2.54116 D52 0.02003 0.00000 0.00000 -0.00091 -0.00091 0.01912 D53 2.15558 0.00000 0.00000 -0.00089 -0.00089 2.15469 D54 -2.11465 0.00000 0.00000 -0.00093 -0.00093 -2.11558 D55 2.96213 0.00000 0.00000 -0.00115 -0.00115 2.96097 D56 -1.18551 0.00000 0.00000 -0.00113 -0.00113 -1.18664 D57 0.82744 0.00000 0.00000 -0.00117 -0.00117 0.82627 D58 2.96793 -0.00001 0.00000 0.00136 0.00136 2.96929 D59 -1.18034 -0.00001 0.00000 0.00150 0.00150 -1.17885 D60 0.83945 -0.00001 0.00000 0.00157 0.00157 0.84102 D61 -0.02094 0.00001 0.00000 0.00175 0.00175 -0.01919 D62 2.11397 0.00001 0.00000 0.00189 0.00189 2.11586 D63 -2.14942 0.00001 0.00000 0.00196 0.00196 -2.14746 D64 -0.69935 0.00000 0.00000 -0.00161 -0.00161 -0.70096 D65 1.41553 0.00000 0.00000 -0.00174 -0.00174 1.41379 D66 -2.83312 0.00000 0.00000 -0.00166 -0.00166 -2.83478 D67 -2.82871 0.00000 0.00000 -0.00179 -0.00179 -2.83050 D68 -0.71383 0.00000 0.00000 -0.00192 -0.00192 -0.71574 D69 1.32071 0.00000 0.00000 -0.00184 -0.00184 1.31887 D70 1.42346 -0.00001 0.00000 -0.00186 -0.00186 1.42160 D71 -2.74485 0.00000 0.00000 -0.00199 -0.00199 -2.74683 D72 -0.71031 0.00000 0.00000 -0.00191 -0.00191 -0.71222 D73 1.09393 0.00000 0.00000 0.00035 0.00035 1.09428 D74 -3.05748 0.00000 0.00000 0.00033 0.00033 -3.05715 D75 -1.02115 0.00000 0.00000 0.00033 0.00033 -1.02081 D76 -1.02205 0.00000 0.00000 0.00047 0.00047 -1.02158 D77 1.10973 0.00000 0.00000 0.00044 0.00044 1.11017 D78 -3.13712 0.00000 0.00000 0.00045 0.00045 -3.13668 D79 -3.05801 0.00000 0.00000 0.00038 0.00038 -3.05763 D80 -0.92623 0.00000 0.00000 0.00036 0.00036 -0.92588 D81 1.11010 0.00000 0.00000 0.00036 0.00036 1.11046 D82 -0.73387 0.00000 0.00000 0.00093 0.00093 -0.73294 D83 -2.86484 0.00000 0.00000 0.00092 0.00092 -2.86392 D84 1.39892 0.00000 0.00000 0.00096 0.00096 1.39987 D85 -2.86816 0.00000 0.00000 0.00093 0.00093 -2.86723 D86 1.28405 0.00000 0.00000 0.00092 0.00092 1.28497 D87 -0.73538 0.00000 0.00000 0.00096 0.00096 -0.73442 D88 1.38008 0.00000 0.00000 0.00095 0.00095 1.38103 D89 -0.75089 0.00000 0.00000 0.00094 0.00094 -0.74995 D90 -2.77032 0.00000 0.00000 0.00097 0.00097 -2.76934 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004265 0.001800 NO RMS Displacement 0.000847 0.001200 YES Predicted change in Energy=-7.087578D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217372 -1.072921 -0.801576 2 6 0 -0.850157 0.311735 -0.891856 3 6 0 -1.973766 1.263792 -0.739354 4 6 0 -2.518785 0.950814 0.692992 5 6 0 -2.695355 -0.553036 1.012127 6 6 0 -1.479240 -1.456429 0.618884 7 6 0 1.085056 -0.868726 -0.904641 8 6 0 0.520460 0.389351 -0.647841 9 6 0 1.271775 1.530411 -0.043557 10 6 0 2.723814 1.141379 0.282601 11 6 0 2.796350 -0.281023 0.857925 12 6 0 2.307527 -1.318808 -0.167552 13 1 0 -1.668665 2.320237 -0.815737 14 1 0 -1.821333 1.391886 1.430035 15 1 0 -2.887788 -0.671735 2.092807 16 1 0 -1.733144 -2.521590 0.739386 17 1 0 1.254002 2.396160 -0.735468 18 1 0 3.340492 1.201740 -0.634787 19 1 0 3.830458 -0.515127 1.167764 20 1 0 2.095195 -2.280771 0.343195 21 1 0 -2.762993 1.098379 -1.495852 22 1 0 -3.486942 1.464433 0.824895 23 1 0 -3.594068 -0.928749 0.488441 24 1 0 -0.624671 -1.251135 1.288956 25 1 0 3.118354 -1.537348 -0.893788 26 1 0 2.175316 -0.341610 1.772371 27 1 0 3.157282 1.864671 0.996092 28 1 0 0.753269 1.867015 0.877608 29 1 0 -1.809746 -1.552918 -1.565825 30 1 0 0.806143 -1.483460 -1.755446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435364 0.000000 3 C 2.456874 1.480597 0.000000 4 C 2.832474 2.388407 1.564167 0.000000 5 C 2.396712 2.788859 2.624736 1.547446 0.000000 6 C 1.494443 2.409250 3.080417 2.623159 1.565150 7 C 2.313761 2.266870 3.732471 4.341754 4.250313 8 C 2.276386 1.394330 2.644652 3.368989 3.739659 9 C 3.680731 2.589860 3.329978 3.904713 4.603622 10 C 4.648818 3.852392 4.809016 5.262090 5.724565 11 C 4.414863 4.087800 5.262296 5.458506 5.500599 12 C 3.589897 3.626879 5.032519 5.402315 5.196814 13 H 3.423067 2.170214 1.102269 2.207779 3.556807 14 H 3.379368 2.738811 2.178507 1.106443 2.172852 15 H 3.365812 3.745313 3.550048 2.174468 1.104079 16 H 2.176976 3.386495 4.071079 3.560473 2.208040 17 H 4.259881 2.965934 3.420637 4.285259 5.229652 18 H 5.096669 4.291821 5.315649 6.013077 6.497924 19 H 5.447020 5.180143 6.363228 6.533550 6.527779 20 H 3.707088 4.113580 5.503843 5.643963 5.136332 21 H 2.754180 2.154661 1.105681 2.207363 3.003616 22 H 3.772866 3.350907 2.185596 1.103870 2.175281 23 H 2.708064 3.312563 2.990000 2.175047 1.105935 24 H 2.180224 2.692461 3.501279 2.965033 2.202659 25 H 4.361504 4.378150 5.813771 6.362874 6.196822 26 H 4.320920 4.083925 5.108909 4.986983 4.934177 27 H 5.567644 4.694201 5.449815 5.757148 6.332372 28 H 3.917436 2.849714 3.227253 3.402917 4.215181 29 H 1.079528 2.202720 2.940036 3.445818 2.903429 30 H 2.274428 2.590722 4.038283 4.793296 4.559126 6 7 8 9 10 6 C 0.000000 7 C 3.040088 0.000000 8 C 3.001716 1.402666 0.000000 9 C 4.114380 2.555814 1.493871 0.000000 10 C 4.952511 2.852296 2.507198 1.538227 0.000000 11 C 4.440653 2.525977 2.810055 2.533434 1.536061 12 C 3.870017 1.496766 2.518351 3.034173 2.535439 13 H 4.044407 4.214305 2.923829 3.141062 4.678667 14 H 2.981257 4.359836 3.287346 3.428991 4.694436 15 H 2.184537 4.980661 4.500357 5.168700 6.168818 16 H 1.101615 3.657463 3.934045 5.105022 5.787095 17 H 4.913993 3.273628 2.138468 1.108413 2.184328 18 H 5.645120 3.073540 2.934745 2.176504 1.107039 19 H 5.420352 3.457908 3.882086 3.492618 2.179950 20 H 3.678605 2.138071 3.254458 3.918253 3.479934 21 H 3.556287 4.361939 3.464521 4.309891 5.767998 22 H 3.550315 5.416464 4.402729 4.837762 6.242751 23 H 2.183566 4.882467 4.467423 5.477857 6.651574 24 H 1.105183 2.807360 2.784547 3.620648 4.236653 25 H 4.840723 2.140439 3.243720 3.680203 2.952140 26 H 3.991132 2.938181 3.021635 2.760152 2.172445 27 H 5.715709 3.921526 3.439756 2.178931 1.104589 28 H 4.012021 3.281885 2.136512 1.109366 2.182574 29 H 2.211673 3.047156 3.169378 4.617357 5.588298 30 H 3.295626 1.086076 2.194499 3.497256 3.836780 11 12 13 14 15 11 C 0.000000 12 C 1.538684 0.000000 13 H 5.431763 5.428894 0.000000 14 H 4.944586 5.191111 2.434879 0.000000 15 H 5.829839 5.702563 4.347158 2.415600 0.000000 16 H 5.054752 4.312337 5.085848 3.974930 2.566499 17 H 3.476355 3.903002 2.924754 3.893027 5.879247 18 H 2.173215 2.763781 5.135702 5.562741 7.052741 19 H 1.104619 2.179057 6.497224 5.970614 6.783440 20 H 2.180724 1.109649 6.056322 5.478031 5.520893 21 H 6.192682 5.772118 1.775682 3.087667 4.003418 22 H 6.521308 6.504402 2.594264 1.773615 2.555347 23 H 6.433779 5.950740 3.995493 3.068312 1.771688 24 H 3.581940 3.274719 4.274851 2.904731 2.470542 25 H 2.179573 1.110234 6.148383 6.195247 6.763341 26 H 1.107053 2.176165 5.344148 4.369829 5.083963 27 H 2.180221 3.494379 5.174943 5.019805 6.646730 28 H 2.964563 3.695611 2.989748 2.675724 4.602093 29 H 5.358022 4.354528 3.947640 4.200855 3.914620 30 H 3.498070 2.191501 4.634203 5.031753 5.395654 16 17 18 19 20 16 H 0.000000 17 H 5.939907 0.000000 18 H 6.441531 2.406287 0.000000 19 H 5.929846 4.328511 2.537102 0.000000 20 H 3.856312 4.872864 3.825585 2.609320 0.000000 21 H 4.377334 4.289366 6.164791 7.291903 6.196995 22 H 4.355628 5.077341 6.986668 7.588185 6.739350 23 H 2.462347 6.004728 7.340896 7.467004 5.849511 24 H 1.773357 4.574983 5.043799 4.517142 3.058151 25 H 5.212775 4.355842 2.760260 2.408739 1.769084 26 H 4.592976 3.825370 3.087713 1.770637 2.410251 27 H 6.574303 2.627406 1.769974 2.479128 4.328856 28 H 5.045910 1.769955 3.069796 3.902292 4.392094 29 H 2.501637 5.066681 5.914383 6.353064 4.407118 30 H 3.708083 4.036383 3.858641 4.316169 2.588756 21 22 23 24 25 21 H 0.000000 22 H 2.458447 0.000000 23 H 2.955902 2.419090 0.000000 24 H 4.224665 3.972688 3.092260 0.000000 25 H 6.473005 7.456172 6.880230 4.342411 0.000000 26 H 6.094402 6.018360 5.939613 2.983430 3.070426 27 H 6.468899 6.658469 7.324045 4.908889 3.891901 28 H 4.311405 4.259606 5.183347 3.433771 4.507899 29 H 2.818324 4.199158 2.791666 3.105680 4.973736 30 H 4.412710 5.811954 4.970371 3.371882 2.468133 26 27 28 29 30 26 H 0.000000 27 H 2.536640 0.000000 28 H 2.775038 2.406932 0.000000 29 H 5.337746 6.550931 4.922941 0.000000 30 H 3.952714 4.930396 4.261625 2.623672 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 -1.206681 -1.039357 -0.866772 2 6 0 -0.831126 0.345793 -0.891058 3 6 0 -1.952835 1.296830 -0.719407 4 6 0 -2.526635 0.926364 0.687762 5 6 0 -2.716531 -0.588667 0.939179 6 6 0 -1.497499 -1.481379 0.530869 7 6 0 1.098255 -0.843949 -0.917538 8 6 0 0.534935 0.405246 -0.618113 9 6 0 1.280064 1.515351 0.048296 10 6 0 2.723709 1.104636 0.384963 11 6 0 2.778367 -0.341308 0.900466 12 6 0 2.304228 -1.331820 -0.177322 13 1 0 -1.641232 2.353830 -0.744960 14 1 0 -1.841276 1.331789 1.455961 15 1 0 -2.930155 -0.752081 2.009997 16 1 0 -1.758799 -2.549249 0.601088 17 1 0 1.279699 2.409799 -0.606336 18 1 0 3.358092 1.200438 -0.517209 19 1 0 3.805222 -0.594188 1.219534 20 1 0 2.077532 -2.313400 0.287899 21 1 0 -2.728248 1.168156 -1.497036 22 1 0 -3.494645 1.439365 0.823103 23 1 0 -3.606875 -0.936722 0.383087 24 1 0 -0.654911 -1.309556 1.225097 25 1 0 3.127723 -1.523879 -0.896758 26 1 0 2.139684 -0.437185 1.799608 27 1 0 3.146949 1.794511 1.136666 28 1 0 0.745678 1.815436 0.972998 29 1 0 -1.786650 -1.483107 -1.661820 30 1 0 0.832690 -1.420403 -1.798864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7133820 0.6685792 0.5901053 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 416.2499061781 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_ts_opt_tsb_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000025 -0.000022 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) = 0.880360406104E-01 A.U. after 11 cycles NFock= 10 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 0.000009476 0.000000992 -0.000000134 2 6 0.000009127 -0.000001065 -0.000022328 3 6 -0.000001262 0.000000211 0.000006724 4 6 0.000003627 0.000001100 0.000001276 5 6 0.000002430 0.000000476 0.000001032 6 6 0.000008823 -0.000001906 0.000000862 7 6 -0.000017500 -0.000018317 0.000010891 8 6 -0.000006052 0.000017491 0.000000563 9 6 -0.000001357 -0.000001171 0.000001459 10 6 0.000000574 -0.000001198 -0.000003447 11 6 -0.000003173 0.000001027 0.000003121 12 6 -0.000000950 -0.000001337 0.000000142 13 1 0.000002769 -0.000000913 -0.000001126 14 1 -0.000002428 0.000003331 0.000000024 15 1 0.000000173 -0.000000125 -0.000000012 16 1 -0.000001231 0.000000270 -0.000000438 17 1 0.000000191 0.000001342 0.000001307 18 1 0.000002898 -0.000000010 0.000002043 19 1 0.000000946 -0.000001609 -0.000003771 20 1 0.000000117 -0.000000176 -0.000000363 21 1 -0.000001950 0.000002644 0.000001796 22 1 -0.000001867 -0.000002982 -0.000001856 23 1 -0.000000415 -0.000000217 0.000000642 24 1 0.000000484 -0.000001563 -0.000000603 25 1 0.000000145 0.000000090 -0.000000120 26 1 0.000003211 0.000001035 0.000002273 27 1 -0.000003663 0.000001298 0.000001137 28 1 -0.000001062 -0.000001018 -0.000000188 29 1 -0.000000764 -0.000002176 0.000001067 30 1 -0.000001318 0.000004476 -0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022328 RMS 0.000004871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031031 RMS 0.000004682 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 --- -0.12871 0.00097 0.00227 0.00348 0.00483 Eigenvalues --- 0.01016 0.01310 0.01553 0.01863 0.02064 Eigenvalues --- 0.02523 0.02964 0.03029 0.03053 0.03065 Eigenvalues --- 0.03151 0.03173 0.03298 0.03406 0.03436 Eigenvalues --- 0.03528 0.03632 0.03735 0.03910 0.04226 Eigenvalues --- 0.04489 0.05218 0.05474 0.05799 0.05895 Eigenvalues --- 0.06100 0.06257 0.06632 0.06837 0.06922 Eigenvalues --- 0.07218 0.07330 0.07520 0.07658 0.07822 Eigenvalues --- 0.08428 0.09216 0.09471 0.09494 0.09704 Eigenvalues --- 0.11333 0.11512 0.14255 0.15184 0.15743 Eigenvalues --- 0.16225 0.17858 0.19095 0.23828 0.24004 Eigenvalues --- 0.24439 0.24920 0.25317 0.25332 0.25353 Eigenvalues --- 0.25408 0.25455 0.25485 0.25607 0.25678 Eigenvalues --- 0.26099 0.26553 0.26916 0.26942 0.27458 Eigenvalues --- 0.27581 0.28421 0.31704 0.32012 0.34046 Eigenvalues --- 0.35226 0.36197 0.36532 0.39228 0.42059 Eigenvalues --- 0.42612 0.44621 0.58127 0.75248 Eigenvectors required to have negative eigenvalues: A5 A6 A34 D2 A35 1 0.40600 -0.33130 0.31803 -0.30475 -0.24900 R5 D50 R17 D4 D1 1 0.22887 -0.19867 -0.19381 -0.18872 -0.18608 RFO step: Lambda0=9.085100380D-09 Lambda=-2.98037082D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018567 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71245 0.00000 0.00000 -0.00002 -0.00002 2.71243 R2 2.82409 0.00000 0.00000 0.00001 0.00001 2.82409 R3 2.04001 0.00000 0.00000 0.00000 0.00000 2.04001 R4 2.79792 0.00000 0.00000 0.00000 0.00000 2.79792 R5 2.63490 -0.00002 0.00000 0.00002 0.00002 2.63493 R6 2.95585 0.00000 0.00000 0.00000 0.00000 2.95585 R7 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 R8 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 R9 2.92425 0.00000 0.00000 0.00001 0.00001 2.92426 R10 2.09087 0.00000 0.00000 -0.00001 -0.00001 2.09087 R11 2.08601 0.00000 0.00000 0.00001 0.00001 2.08602 R12 2.95770 0.00000 0.00000 0.00000 0.00000 2.95771 R13 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 R14 2.08991 0.00000 0.00000 0.00000 0.00000 2.08992 R15 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 R16 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 R17 2.65065 0.00000 0.00000 -0.00001 -0.00001 2.65065 R18 2.82848 0.00000 0.00000 0.00000 0.00000 2.82848 R19 2.05239 0.00000 0.00000 0.00001 0.00001 2.05239 R20 2.82301 0.00000 0.00000 -0.00001 -0.00001 2.82300 R21 2.90683 0.00000 0.00000 0.00000 0.00000 2.90682 R22 2.09460 0.00000 0.00000 -0.00001 -0.00001 2.09459 R23 2.09640 0.00000 0.00000 0.00001 0.00001 2.09641 R24 2.90274 0.00000 0.00000 0.00000 0.00000 2.90274 R25 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 R26 2.08737 0.00000 0.00000 0.00000 0.00000 2.08737 R27 2.90769 0.00000 0.00000 0.00001 0.00001 2.90770 R28 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 R29 2.09203 0.00000 0.00000 -0.00001 -0.00001 2.09202 R30 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 R31 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A1 1.93068 0.00000 0.00000 0.00000 0.00000 1.93069 A2 2.12326 0.00000 0.00000 0.00004 0.00004 2.12329 A3 2.05177 0.00000 0.00000 0.00000 0.00000 2.05177 A4 2.00389 0.00001 0.00000 0.00001 0.00001 2.00390 A5 1.86939 -0.00002 0.00000 -0.00002 -0.00002 1.86937 A6 2.33528 0.00001 0.00000 -0.00006 -0.00006 2.33522 A7 1.80296 -0.00001 0.00000 0.00001 0.00001 1.80297 A8 1.98133 0.00000 0.00000 -0.00003 -0.00003 1.98130 A9 1.95521 0.00000 0.00000 0.00003 0.00003 1.95524 A10 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A11 1.92611 0.00000 0.00000 -0.00001 -0.00001 1.92610 A12 1.86873 0.00000 0.00000 0.00000 0.00000 1.86872 A13 2.00762 0.00000 0.00000 0.00005 0.00005 2.00767 A14 1.88661 0.00000 0.00000 0.00000 0.00000 1.88662 A15 1.89855 0.00000 0.00000 -0.00003 -0.00003 1.89853 A16 1.89859 0.00000 0.00000 0.00002 0.00002 1.89861 A17 1.90441 0.00000 0.00000 -0.00004 -0.00004 1.90437 A18 1.86270 0.00000 0.00000 0.00000 0.00000 1.86270 A19 2.00475 0.00000 0.00000 0.00007 0.00007 2.00481 A20 1.90311 0.00000 0.00000 -0.00002 -0.00002 1.90309 A21 1.90204 0.00000 0.00000 -0.00002 -0.00002 1.90203 A22 1.89578 0.00000 0.00000 -0.00002 -0.00002 1.89577 A23 1.89268 0.00000 0.00000 -0.00002 -0.00002 1.89266 A24 1.86015 0.00000 0.00000 0.00000 0.00000 1.86014 A25 1.79963 0.00000 0.00000 0.00001 0.00001 1.79964 A26 1.97413 0.00000 0.00000 -0.00001 -0.00001 1.97412 A27 1.97482 0.00000 0.00000 0.00002 0.00002 1.97484 A28 1.93000 0.00000 0.00000 -0.00002 -0.00002 1.92998 A29 1.91905 0.00000 0.00000 0.00001 0.00001 1.91905 A30 1.86660 0.00000 0.00000 0.00000 0.00000 1.86659 A31 2.10401 0.00000 0.00000 0.00003 0.00003 2.10403 A32 2.15043 0.00000 0.00000 -0.00003 -0.00003 2.15040 A33 2.01011 0.00001 0.00000 -0.00001 -0.00001 2.01010 A34 1.88989 -0.00003 0.00000 -0.00002 -0.00002 1.88986 A35 2.22394 0.00002 0.00000 -0.00001 -0.00001 2.22394 A36 2.16122 0.00001 0.00000 0.00001 0.00001 2.16123 A37 1.94695 -0.00001 0.00000 -0.00002 -0.00002 1.94693 A38 1.91349 0.00000 0.00000 0.00005 0.00005 1.91355 A39 1.90984 0.00000 0.00000 -0.00004 -0.00004 1.90980 A40 1.92307 0.00000 0.00000 0.00002 0.00002 1.92310 A41 1.91971 0.00000 0.00000 -0.00001 -0.00001 1.91970 A42 1.84819 0.00000 0.00000 0.00000 0.00000 1.84819 A43 1.93712 0.00000 0.00000 -0.00002 -0.00002 1.93710 A44 1.91382 0.00000 0.00000 0.00002 0.00002 1.91384 A45 1.91962 0.00000 0.00000 -0.00001 -0.00001 1.91960 A46 1.91194 0.00000 0.00000 0.00000 0.00000 1.91194 A47 1.92399 0.00000 0.00000 0.00001 0.00001 1.92400 A48 1.85560 0.00000 0.00000 0.00001 0.00001 1.85561 A49 1.93899 0.00000 0.00000 0.00001 0.00001 1.93900 A50 1.92358 0.00000 0.00000 -0.00001 -0.00001 1.92358 A51 1.91088 0.00000 0.00000 0.00001 0.00001 1.91089 A52 1.91921 0.00000 0.00000 -0.00003 -0.00003 1.91918 A53 1.91281 0.00000 0.00000 0.00002 0.00002 1.91283 A54 1.85655 0.00000 0.00000 0.00000 0.00000 1.85655 A55 1.96585 0.00000 0.00000 0.00003 0.00003 1.96588 A56 1.90823 0.00000 0.00000 0.00001 0.00001 1.90823 A57 1.91086 0.00000 0.00000 -0.00002 -0.00002 1.91084 A58 1.91636 0.00000 0.00000 0.00000 0.00000 1.91636 A59 1.91421 0.00000 0.00000 -0.00002 -0.00002 1.91419 A60 1.84438 0.00000 0.00000 0.00000 0.00000 1.84438 D1 -1.31656 0.00000 0.00000 -0.00006 -0.00006 -1.31661 D2 1.47742 -0.00001 0.00000 -0.00022 -0.00022 1.47720 D3 1.20296 0.00000 0.00000 0.00000 0.00000 1.20296 D4 -2.28625 0.00000 0.00000 -0.00016 -0.00016 -2.28641 D5 1.08934 0.00000 0.00000 -0.00003 -0.00003 1.08932 D6 -3.10887 0.00000 0.00000 -0.00005 -0.00005 -3.10893 D7 -0.98285 0.00000 0.00000 -0.00005 -0.00005 -0.98290 D8 -1.45845 0.00000 0.00000 -0.00010 -0.00010 -1.45855 D9 0.62652 0.00000 0.00000 -0.00012 -0.00012 0.62640 D10 2.75254 0.00000 0.00000 -0.00012 -0.00012 2.75242 D11 1.05416 0.00000 0.00000 -0.00003 -0.00003 1.05413 D12 -3.13806 0.00000 0.00000 -0.00003 -0.00003 -3.13809 D13 -1.01873 0.00000 0.00000 -0.00004 -0.00004 -1.01877 D14 -1.61942 0.00001 0.00000 0.00018 0.00018 -1.61925 D15 0.47154 0.00001 0.00000 0.00017 0.00017 0.47172 D16 2.59087 0.00001 0.00000 0.00017 0.00017 2.59104 D17 0.37924 0.00000 0.00000 0.00005 0.00005 0.37930 D18 -2.62852 0.00000 0.00000 0.00021 0.00021 -2.62831 D19 3.07809 -0.00001 0.00000 -0.00013 -0.00013 3.07796 D20 0.07033 0.00000 0.00000 0.00003 0.00003 0.07036 D21 -0.79990 0.00001 0.00000 0.00017 0.00017 -0.79973 D22 1.32523 0.00000 0.00000 0.00023 0.00023 1.32546 D23 -2.94170 0.00000 0.00000 0.00022 0.00022 -2.94148 D24 -2.92565 0.00000 0.00000 0.00019 0.00019 -2.92545 D25 -0.80052 0.00000 0.00000 0.00025 0.00025 -0.80027 D26 1.21574 0.00000 0.00000 0.00024 0.00024 1.21598 D27 1.29307 0.00000 0.00000 0.00020 0.00020 1.29327 D28 -2.86499 0.00000 0.00000 0.00026 0.00026 -2.86473 D29 -0.84873 0.00000 0.00000 0.00025 0.00025 -0.84848 D30 0.81610 0.00000 0.00000 -0.00023 -0.00023 0.81587 D31 2.94811 0.00000 0.00000 -0.00022 -0.00022 2.94788 D32 -1.31104 0.00000 0.00000 -0.00025 -0.00025 -1.31128 D33 -1.30252 0.00000 0.00000 -0.00029 -0.00029 -1.30281 D34 0.82948 0.00000 0.00000 -0.00028 -0.00028 0.82920 D35 2.85352 0.00000 0.00000 -0.00030 -0.00030 2.85322 D36 2.95476 0.00000 0.00000 -0.00027 -0.00027 2.95449 D37 -1.19642 0.00000 0.00000 -0.00026 -0.00026 -1.19668 D38 0.82762 0.00000 0.00000 -0.00029 -0.00029 0.82734 D39 -0.88328 0.00000 0.00000 0.00016 0.00016 -0.88312 D40 -2.99850 0.00000 0.00000 0.00018 0.00018 -2.99832 D41 1.22733 0.00000 0.00000 0.00019 0.00019 1.22753 D42 -3.01924 0.00000 0.00000 0.00015 0.00015 -3.01909 D43 1.14872 0.00000 0.00000 0.00017 0.00017 1.14889 D44 -0.90863 0.00000 0.00000 0.00018 0.00018 -0.90844 D45 1.24893 0.00000 0.00000 0.00017 0.00017 1.24910 D46 -0.86629 0.00000 0.00000 0.00019 0.00019 -0.86609 D47 -2.92364 0.00000 0.00000 0.00020 0.00020 -2.92343 D48 -2.62956 0.00000 0.00000 -0.00010 -0.00010 -2.62966 D49 0.38412 0.00000 0.00000 -0.00025 -0.00025 0.38386 D50 0.72835 0.00000 0.00000 -0.00002 -0.00002 0.72833 D51 -2.54116 0.00000 0.00000 -0.00017 -0.00017 -2.54133 D52 0.01912 0.00000 0.00000 -0.00005 -0.00005 0.01907 D53 2.15469 0.00000 0.00000 -0.00002 -0.00002 2.15467 D54 -2.11558 0.00000 0.00000 -0.00003 -0.00003 -2.11561 D55 2.96097 0.00000 0.00000 -0.00013 -0.00013 2.96084 D56 -1.18664 0.00000 0.00000 -0.00010 -0.00010 -1.18674 D57 0.82627 0.00000 0.00000 -0.00011 -0.00011 0.82616 D58 2.96929 -0.00001 0.00000 0.00023 0.00023 2.96951 D59 -1.17885 -0.00001 0.00000 0.00028 0.00028 -1.17857 D60 0.84102 0.00000 0.00000 0.00028 0.00028 0.84130 D61 -0.01919 0.00000 0.00000 0.00041 0.00041 -0.01878 D62 2.11586 0.00000 0.00000 0.00046 0.00046 2.11632 D63 -2.14746 0.00000 0.00000 0.00047 0.00047 -2.14699 D64 -0.70096 0.00000 0.00000 -0.00028 -0.00028 -0.70124 D65 1.41379 0.00000 0.00000 -0.00028 -0.00028 1.41351 D66 -2.83478 0.00000 0.00000 -0.00027 -0.00027 -2.83505 D67 -2.83050 0.00000 0.00000 -0.00035 -0.00035 -2.83085 D68 -0.71574 0.00000 0.00000 -0.00035 -0.00035 -0.71609 D69 1.31887 0.00000 0.00000 -0.00034 -0.00034 1.31853 D70 1.42160 0.00000 0.00000 -0.00035 -0.00035 1.42125 D71 -2.74683 0.00000 0.00000 -0.00035 -0.00035 -2.74719 D72 -0.71222 0.00000 0.00000 -0.00034 -0.00034 -0.71256 D73 1.09428 0.00000 0.00000 0.00000 0.00000 1.09429 D74 -3.05715 0.00000 0.00000 -0.00003 -0.00003 -3.05718 D75 -1.02081 0.00000 0.00000 -0.00003 -0.00003 -1.02085 D76 -1.02158 0.00000 0.00000 -0.00001 -0.00001 -1.02158 D77 1.11017 0.00000 0.00000 -0.00004 -0.00004 1.11013 D78 -3.13668 0.00000 0.00000 -0.00004 -0.00004 -3.13672 D79 -3.05763 0.00000 0.00000 -0.00002 -0.00002 -3.05764 D80 -0.92588 0.00000 0.00000 -0.00005 -0.00005 -0.92593 D81 1.11046 0.00000 0.00000 -0.00006 -0.00006 1.11041 D82 -0.73294 0.00000 0.00000 0.00016 0.00016 -0.73278 D83 -2.86392 0.00000 0.00000 0.00013 0.00013 -2.86379 D84 1.39987 0.00000 0.00000 0.00014 0.00014 1.40002 D85 -2.86723 0.00000 0.00000 0.00018 0.00018 -2.86704 D86 1.28497 0.00000 0.00000 0.00015 0.00015 1.28513 D87 -0.73442 0.00000 0.00000 0.00017 0.00017 -0.73425 D88 1.38103 0.00000 0.00000 0.00019 0.00019 1.38122 D89 -0.74995 0.00000 0.00000 0.00016 0.00016 -0.74980 D90 -2.76934 0.00000 0.00000 0.00017 0.00017 -2.76917 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000940 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-1.035930D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4944 -DE/DX = 0.0 ! ! R3 R(1,29) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4806 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3943 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5642 -DE/DX = 0.0 ! ! R7 R(3,13) 1.1023 -DE/DX = 0.0 ! ! R8 R(3,21) 1.1057 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5474 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1064 -DE/DX = 0.0 ! ! R11 R(4,22) 1.1039 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5651 -DE/DX = 0.0 ! ! R13 R(5,15) 1.1041 -DE/DX = 0.0 ! ! R14 R(5,23) 1.1059 -DE/DX = 0.0 ! ! R15 R(6,16) 1.1016 -DE/DX = 0.0 ! ! R16 R(6,24) 1.1052 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4027 -DE/DX = 0.0 ! ! R18 R(7,12) 1.4968 -DE/DX = 0.0 ! ! R19 R(7,30) 1.0861 -DE/DX = 0.0 ! ! R20 R(8,9) 1.4939 -DE/DX = 0.0 ! ! R21 R(9,10) 1.5382 -DE/DX = 0.0 ! ! R22 R(9,17) 1.1084 -DE/DX = 0.0 ! ! R23 R(9,28) 1.1094 -DE/DX = 0.0 ! ! R24 R(10,11) 1.5361 -DE/DX = 0.0 ! ! R25 R(10,18) 1.107 -DE/DX = 0.0 ! ! R26 R(10,27) 1.1046 -DE/DX = 0.0 ! ! R27 R(11,12) 1.5387 -DE/DX = 0.0 ! ! R28 R(11,19) 1.1046 -DE/DX = 0.0 ! ! R29 R(11,26) 1.1071 -DE/DX = 0.0 ! ! R30 R(12,20) 1.1096 -DE/DX = 0.0 ! ! R31 R(12,25) 1.1102 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.6201 -DE/DX = 0.0 ! ! A2 A(2,1,29) 121.6538 -DE/DX = 0.0 ! ! A3 A(6,1,29) 117.5578 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.8142 -DE/DX = 0.0 ! ! A5 A(1,2,8) 107.1081 -DE/DX = 0.0 ! ! A6 A(3,2,8) 133.8016 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.302 -DE/DX = 0.0 ! ! A8 A(2,3,13) 113.5217 -DE/DX = 0.0 ! ! A9 A(2,3,21) 112.0255 -DE/DX = 0.0 ! ! A10 A(4,3,13) 110.5899 -DE/DX = 0.0 ! ! A11 A(4,3,21) 110.3579 -DE/DX = 0.0 ! ! A12 A(13,3,21) 107.0703 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.0284 -DE/DX = 0.0 ! ! A14 A(3,4,14) 108.0949 -DE/DX = 0.0 ! ! A15 A(3,4,22) 108.7792 -DE/DX = 0.0 ! ! A16 A(5,4,14) 108.7812 -DE/DX = 0.0 ! ! A17 A(5,4,22) 109.1148 -DE/DX = 0.0 ! ! A18 A(14,4,22) 106.7249 -DE/DX = 0.0 ! ! A19 A(4,5,6) 114.8635 -DE/DX = 0.0 ! ! A20 A(4,5,15) 109.0401 -DE/DX = 0.0 ! ! A21 A(4,5,23) 108.979 -DE/DX = 0.0 ! ! A22 A(6,5,15) 108.6203 -DE/DX = 0.0 ! ! A23 A(6,5,23) 108.4423 -DE/DX = 0.0 ! ! A24 A(15,5,23) 106.5785 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.1112 -DE/DX = 0.0 ! ! A26 A(1,6,16) 113.1095 -DE/DX = 0.0 ! ! A27 A(1,6,24) 113.1489 -DE/DX = 0.0 ! ! A28 A(5,6,16) 110.5806 -DE/DX = 0.0 ! ! A29 A(5,6,24) 109.9532 -DE/DX = 0.0 ! ! A30 A(16,6,24) 106.9481 -DE/DX = 0.0 ! ! A31 A(8,7,12) 120.5506 -DE/DX = 0.0 ! ! A32 A(8,7,30) 123.2107 -DE/DX = 0.0 ! ! A33 A(12,7,30) 115.1709 -DE/DX = 0.0 ! ! A34 A(2,8,7) 108.2826 -DE/DX = 0.0 ! ! A35 A(2,8,9) 127.4225 -DE/DX = 0.0 ! ! A36 A(7,8,9) 123.8286 -DE/DX = 0.0 ! ! A37 A(8,9,10) 111.5518 -DE/DX = 0.0 ! ! A38 A(8,9,17) 109.6352 -DE/DX = 0.0 ! ! A39 A(8,9,28) 109.4255 -DE/DX = 0.0 ! ! A40 A(10,9,17) 110.184 -DE/DX = 0.0 ! ! A41 A(10,9,28) 109.9912 -DE/DX = 0.0 ! ! A42 A(17,9,28) 105.8934 -DE/DX = 0.0 ! ! A43 A(9,10,11) 110.989 -DE/DX = 0.0 ! ! A44 A(9,10,18) 109.654 -DE/DX = 0.0 ! ! A45 A(9,10,27) 109.986 -DE/DX = 0.0 ! ! A46 A(11,10,18) 109.5462 -DE/DX = 0.0 ! ! A47 A(11,10,27) 110.2363 -DE/DX = 0.0 ! ! A48 A(18,10,27) 106.3182 -DE/DX = 0.0 ! ! A49 A(10,11,12) 111.0961 -DE/DX = 0.0 ! ! A50 A(10,11,19) 110.2133 -DE/DX = 0.0 ! ! A51 A(10,11,26) 109.4855 -DE/DX = 0.0 ! ! A52 A(12,11,19) 109.9627 -DE/DX = 0.0 ! ! A53 A(12,11,26) 109.5958 -DE/DX = 0.0 ! ! A54 A(19,11,26) 106.3724 -DE/DX = 0.0 ! ! A55 A(7,12,11) 112.635 -DE/DX = 0.0 ! ! A56 A(7,12,20) 109.3333 -DE/DX = 0.0 ! ! A57 A(7,12,25) 109.4842 -DE/DX = 0.0 ! ! A58 A(11,12,20) 109.7994 -DE/DX = 0.0 ! ! A59 A(11,12,25) 109.676 -DE/DX = 0.0 ! ! A60 A(20,12,25) 105.6752 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -75.4332 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 84.6498 -DE/DX = 0.0 ! ! D3 D(29,1,2,3) 68.9246 -DE/DX = 0.0 ! ! D4 D(29,1,2,8) -130.9924 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 62.4148 -DE/DX = 0.0 ! ! D6 D(2,1,6,16) -178.1253 -DE/DX = 0.0 ! ! D7 D(2,1,6,24) -56.313 -DE/DX = 0.0 ! ! D8 D(29,1,6,5) -83.5631 -DE/DX = 0.0 ! ! D9 D(29,1,6,16) 35.8968 -DE/DX = 0.0 ! ! D10 D(29,1,6,24) 157.7091 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 60.3989 -DE/DX = 0.0 ! ! D12 D(1,2,3,13) -179.7975 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) -58.369 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -92.7861 -DE/DX = 0.0 ! ! D15 D(8,2,3,13) 27.0175 -DE/DX = 0.0 ! ! D16 D(8,2,3,21) 148.4459 -DE/DX = 0.0 ! ! D17 D(1,2,8,7) 21.729 -DE/DX = 0.0 ! ! D18 D(1,2,8,9) -150.603 -DE/DX = 0.0 ! ! D19 D(3,2,8,7) 176.3618 -DE/DX = 0.0 ! ! D20 D(3,2,8,9) 4.0298 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -45.8307 -DE/DX = 0.0 ! ! D22 D(2,3,4,14) 75.9299 -DE/DX = 0.0 ! ! D23 D(2,3,4,22) -168.5469 -DE/DX = 0.0 ! ! D24 D(13,3,4,5) -167.6272 -DE/DX = 0.0 ! ! D25 D(13,3,4,14) -45.8666 -DE/DX = 0.0 ! ! D26 D(13,3,4,22) 69.6566 -DE/DX = 0.0 ! ! D27 D(21,3,4,5) 74.0874 -DE/DX = 0.0 ! ! D28 D(21,3,4,14) -164.152 -DE/DX = 0.0 ! ! D29 D(21,3,4,22) -48.6288 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 46.7593 -DE/DX = 0.0 ! ! D31 D(3,4,5,15) 168.9141 -DE/DX = 0.0 ! ! D32 D(3,4,5,23) -75.1169 -DE/DX = 0.0 ! ! D33 D(14,4,5,6) -74.629 -DE/DX = 0.0 ! ! D34 D(14,4,5,15) 47.5258 -DE/DX = 0.0 ! ! D35 D(14,4,5,23) 163.4948 -DE/DX = 0.0 ! ! D36 D(22,4,5,6) 169.2955 -DE/DX = 0.0 ! ! D37 D(22,4,5,15) -68.5496 -DE/DX = 0.0 ! ! D38 D(22,4,5,23) 47.4193 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -50.6082 -DE/DX = 0.0 ! ! D40 D(4,5,6,16) -171.8013 -DE/DX = 0.0 ! ! D41 D(4,5,6,24) 70.3211 -DE/DX = 0.0 ! ! D42 D(15,5,6,1) -172.9898 -DE/DX = 0.0 ! ! D43 D(15,5,6,16) 65.8171 -DE/DX = 0.0 ! ! D44 D(15,5,6,24) -52.0605 -DE/DX = 0.0 ! ! D45 D(23,5,6,1) 71.5586 -DE/DX = 0.0 ! ! D46 D(23,5,6,16) -49.6345 -DE/DX = 0.0 ! ! D47 D(23,5,6,24) -167.5121 -DE/DX = 0.0 ! ! D48 D(12,7,8,2) -150.6628 -DE/DX = 0.0 ! ! D49 D(12,7,8,9) 22.0083 -DE/DX = 0.0 ! ! D50 D(30,7,8,2) 41.7311 -DE/DX = 0.0 ! ! D51 D(30,7,8,9) -145.5978 -DE/DX = 0.0 ! ! D52 D(8,7,12,11) 1.0955 -DE/DX = 0.0 ! ! D53 D(8,7,12,20) 123.4547 -DE/DX = 0.0 ! ! D54 D(8,7,12,25) -121.2137 -DE/DX = 0.0 ! ! D55 D(30,7,12,11) 169.6512 -DE/DX = 0.0 ! ! D56 D(30,7,12,20) -67.9896 -DE/DX = 0.0 ! ! D57 D(30,7,12,25) 47.342 -DE/DX = 0.0 ! ! D58 D(2,8,9,10) 170.1277 -DE/DX = 0.0 ! ! D59 D(2,8,9,17) -67.5429 -DE/DX = 0.0 ! ! D60 D(2,8,9,28) 48.1868 -DE/DX = 0.0 ! ! D61 D(7,8,9,10) -1.0995 -DE/DX = 0.0 ! ! D62 D(7,8,9,17) 121.2299 -DE/DX = 0.0 ! ! D63 D(7,8,9,28) -123.0404 -DE/DX = 0.0 ! ! D64 D(8,9,10,11) -40.1623 -DE/DX = 0.0 ! ! D65 D(8,9,10,18) 81.0043 -DE/DX = 0.0 ! ! D66 D(8,9,10,27) -162.421 -DE/DX = 0.0 ! ! D67 D(17,9,10,11) -162.1757 -DE/DX = 0.0 ! ! D68 D(17,9,10,18) -41.0091 -DE/DX = 0.0 ! ! D69 D(17,9,10,27) 75.5656 -DE/DX = 0.0 ! ! D70 D(28,9,10,11) 81.4516 -DE/DX = 0.0 ! ! D71 D(28,9,10,18) -157.3819 -DE/DX = 0.0 ! ! D72 D(28,9,10,27) -40.8071 -DE/DX = 0.0 ! ! D73 D(9,10,11,12) 62.6978 -DE/DX = 0.0 ! ! D74 D(9,10,11,19) -175.1619 -DE/DX = 0.0 ! ! D75 D(9,10,11,26) -58.4884 -DE/DX = 0.0 ! ! D76 D(18,10,11,12) -58.5322 -DE/DX = 0.0 ! ! D77 D(18,10,11,19) 63.6081 -DE/DX = 0.0 ! ! D78 D(18,10,11,26) -179.7183 -DE/DX = 0.0 ! ! D79 D(27,10,11,12) -175.1891 -DE/DX = 0.0 ! ! D80 D(27,10,11,19) -53.0488 -DE/DX = 0.0 ! ! D81 D(27,10,11,26) 63.6247 -DE/DX = 0.0 ! ! D82 D(10,11,12,7) -41.9943 -DE/DX = 0.0 ! ! D83 D(10,11,12,20) -164.0906 -DE/DX = 0.0 ! ! D84 D(10,11,12,25) 80.2068 -DE/DX = 0.0 ! ! D85 D(19,11,12,7) -164.2801 -DE/DX = 0.0 ! ! D86 D(19,11,12,20) 73.6236 -DE/DX = 0.0 ! ! D87 D(19,11,12,25) -42.0789 -DE/DX = 0.0 ! ! D88 D(26,11,12,7) 79.1271 -DE/DX = 0.0 ! ! D89 D(26,11,12,20) -42.9692 -DE/DX = 0.0 ! ! D90 D(26,11,12,25) -158.6718 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217372 -1.072921 -0.801576 2 6 0 -0.850157 0.311735 -0.891856 3 6 0 -1.973766 1.263792 -0.739354 4 6 0 -2.518785 0.950814 0.692992 5 6 0 -2.695355 -0.553036 1.012127 6 6 0 -1.479240 -1.456429 0.618884 7 6 0 1.085056 -0.868726 -0.904641 8 6 0 0.520460 0.389351 -0.647841 9 6 0 1.271775 1.530411 -0.043557 10 6 0 2.723814 1.141379 0.282601 11 6 0 2.796350 -0.281023 0.857925 12 6 0 2.307527 -1.318808 -0.167552 13 1 0 -1.668665 2.320237 -0.815737 14 1 0 -1.821333 1.391886 1.430035 15 1 0 -2.887788 -0.671735 2.092807 16 1 0 -1.733144 -2.521590 0.739386 17 1 0 1.254002 2.396160 -0.735468 18 1 0 3.340492 1.201740 -0.634787 19 1 0 3.830458 -0.515127 1.167764 20 1 0 2.095195 -2.280771 0.343195 21 1 0 -2.762993 1.098379 -1.495852 22 1 0 -3.486942 1.464433 0.824895 23 1 0 -3.594068 -0.928749 0.488441 24 1 0 -0.624671 -1.251135 1.288956 25 1 0 3.118354 -1.537348 -0.893788 26 1 0 2.175316 -0.341610 1.772371 27 1 0 3.157282 1.864671 0.996092 28 1 0 0.753269 1.867015 0.877608 29 1 0 -1.809746 -1.552918 -1.565825 30 1 0 0.806143 -1.483460 -1.755446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435364 0.000000 3 C 2.456874 1.480597 0.000000 4 C 2.832474 2.388407 1.564167 0.000000 5 C 2.396712 2.788859 2.624736 1.547446 0.000000 6 C 1.494443 2.409250 3.080417 2.623159 1.565150 7 C 2.313761 2.266870 3.732471 4.341754 4.250313 8 C 2.276386 1.394330 2.644652 3.368989 3.739659 9 C 3.680731 2.589860 3.329978 3.904713 4.603622 10 C 4.648818 3.852392 4.809016 5.262090 5.724565 11 C 4.414863 4.087800 5.262296 5.458506 5.500599 12 C 3.589897 3.626879 5.032519 5.402315 5.196814 13 H 3.423067 2.170214 1.102269 2.207779 3.556807 14 H 3.379368 2.738811 2.178507 1.106443 2.172852 15 H 3.365812 3.745313 3.550048 2.174468 1.104079 16 H 2.176976 3.386495 4.071079 3.560473 2.208040 17 H 4.259881 2.965934 3.420637 4.285259 5.229652 18 H 5.096669 4.291821 5.315649 6.013077 6.497924 19 H 5.447020 5.180143 6.363228 6.533550 6.527779 20 H 3.707088 4.113580 5.503843 5.643963 5.136332 21 H 2.754180 2.154661 1.105681 2.207363 3.003616 22 H 3.772866 3.350907 2.185596 1.103870 2.175281 23 H 2.708064 3.312563 2.990000 2.175047 1.105935 24 H 2.180224 2.692461 3.501279 2.965033 2.202659 25 H 4.361504 4.378150 5.813771 6.362874 6.196822 26 H 4.320920 4.083925 5.108909 4.986983 4.934177 27 H 5.567644 4.694201 5.449815 5.757148 6.332372 28 H 3.917436 2.849714 3.227253 3.402917 4.215181 29 H 1.079528 2.202720 2.940036 3.445818 2.903429 30 H 2.274428 2.590722 4.038283 4.793296 4.559126 6 7 8 9 10 6 C 0.000000 7 C 3.040088 0.000000 8 C 3.001716 1.402666 0.000000 9 C 4.114380 2.555814 1.493871 0.000000 10 C 4.952511 2.852296 2.507198 1.538227 0.000000 11 C 4.440653 2.525977 2.810055 2.533434 1.536061 12 C 3.870017 1.496766 2.518351 3.034173 2.535439 13 H 4.044407 4.214305 2.923829 3.141062 4.678667 14 H 2.981257 4.359836 3.287346 3.428991 4.694436 15 H 2.184537 4.980661 4.500357 5.168700 6.168818 16 H 1.101615 3.657463 3.934045 5.105022 5.787095 17 H 4.913993 3.273628 2.138468 1.108413 2.184328 18 H 5.645120 3.073540 2.934745 2.176504 1.107039 19 H 5.420352 3.457908 3.882086 3.492618 2.179950 20 H 3.678605 2.138071 3.254458 3.918253 3.479934 21 H 3.556287 4.361939 3.464521 4.309891 5.767998 22 H 3.550315 5.416464 4.402729 4.837762 6.242751 23 H 2.183566 4.882467 4.467423 5.477857 6.651574 24 H 1.105183 2.807360 2.784547 3.620648 4.236653 25 H 4.840723 2.140439 3.243720 3.680203 2.952140 26 H 3.991132 2.938181 3.021635 2.760152 2.172445 27 H 5.715709 3.921526 3.439756 2.178931 1.104589 28 H 4.012021 3.281885 2.136512 1.109366 2.182574 29 H 2.211673 3.047156 3.169378 4.617357 5.588298 30 H 3.295626 1.086076 2.194499 3.497256 3.836780 11 12 13 14 15 11 C 0.000000 12 C 1.538684 0.000000 13 H 5.431763 5.428894 0.000000 14 H 4.944586 5.191111 2.434879 0.000000 15 H 5.829839 5.702563 4.347158 2.415600 0.000000 16 H 5.054752 4.312337 5.085848 3.974930 2.566499 17 H 3.476355 3.903002 2.924754 3.893027 5.879247 18 H 2.173215 2.763781 5.135702 5.562741 7.052741 19 H 1.104619 2.179057 6.497224 5.970614 6.783440 20 H 2.180724 1.109649 6.056322 5.478031 5.520893 21 H 6.192682 5.772118 1.775682 3.087667 4.003418 22 H 6.521308 6.504402 2.594264 1.773615 2.555347 23 H 6.433779 5.950740 3.995493 3.068312 1.771688 24 H 3.581940 3.274719 4.274851 2.904731 2.470542 25 H 2.179573 1.110234 6.148383 6.195247 6.763341 26 H 1.107053 2.176165 5.344148 4.369829 5.083963 27 H 2.180221 3.494379 5.174943 5.019805 6.646730 28 H 2.964563 3.695611 2.989748 2.675724 4.602093 29 H 5.358022 4.354528 3.947640 4.200855 3.914620 30 H 3.498070 2.191501 4.634203 5.031753 5.395654 16 17 18 19 20 16 H 0.000000 17 H 5.939907 0.000000 18 H 6.441531 2.406287 0.000000 19 H 5.929846 4.328511 2.537102 0.000000 20 H 3.856312 4.872864 3.825585 2.609320 0.000000 21 H 4.377334 4.289366 6.164791 7.291903 6.196995 22 H 4.355628 5.077341 6.986668 7.588185 6.739350 23 H 2.462347 6.004728 7.340896 7.467004 5.849511 24 H 1.773357 4.574983 5.043799 4.517142 3.058151 25 H 5.212775 4.355842 2.760260 2.408739 1.769084 26 H 4.592976 3.825370 3.087713 1.770637 2.410251 27 H 6.574303 2.627406 1.769974 2.479128 4.328856 28 H 5.045910 1.769955 3.069796 3.902292 4.392094 29 H 2.501637 5.066681 5.914383 6.353064 4.407118 30 H 3.708083 4.036383 3.858641 4.316169 2.588756 21 22 23 24 25 21 H 0.000000 22 H 2.458447 0.000000 23 H 2.955902 2.419090 0.000000 24 H 4.224665 3.972688 3.092260 0.000000 25 H 6.473005 7.456172 6.880230 4.342411 0.000000 26 H 6.094402 6.018360 5.939613 2.983430 3.070426 27 H 6.468899 6.658469 7.324045 4.908889 3.891901 28 H 4.311405 4.259606 5.183347 3.433771 4.507899 29 H 2.818324 4.199158 2.791666 3.105680 4.973736 30 H 4.412710 5.811954 4.970371 3.371882 2.468133 26 27 28 29 30 26 H 0.000000 27 H 2.536640 0.000000 28 H 2.775038 2.406932 0.000000 29 H 5.337746 6.550931 4.922941 0.000000 30 H 3.952714 4.930396 4.261625 2.623672 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 -1.206681 -1.039357 -0.866772 2 6 0 -0.831126 0.345793 -0.891058 3 6 0 -1.952835 1.296830 -0.719407 4 6 0 -2.526635 0.926364 0.687762 5 6 0 -2.716531 -0.588667 0.939179 6 6 0 -1.497499 -1.481379 0.530869 7 6 0 1.098255 -0.843949 -0.917538 8 6 0 0.534935 0.405246 -0.618113 9 6 0 1.280064 1.515351 0.048296 10 6 0 2.723709 1.104636 0.384963 11 6 0 2.778367 -0.341308 0.900466 12 6 0 2.304228 -1.331820 -0.177322 13 1 0 -1.641232 2.353830 -0.744960 14 1 0 -1.841276 1.331789 1.455961 15 1 0 -2.930155 -0.752081 2.009997 16 1 0 -1.758799 -2.549249 0.601088 17 1 0 1.279699 2.409799 -0.606336 18 1 0 3.358092 1.200438 -0.517209 19 1 0 3.805222 -0.594188 1.219534 20 1 0 2.077532 -2.313400 0.287899 21 1 0 -2.728248 1.168156 -1.497036 22 1 0 -3.494645 1.439365 0.823103 23 1 0 -3.606875 -0.936722 0.383087 24 1 0 -0.654911 -1.309556 1.225097 25 1 0 3.127723 -1.523879 -0.896758 26 1 0 2.139684 -0.437185 1.799608 27 1 0 3.146949 1.794511 1.136666 28 1 0 0.745678 1.815436 0.972998 29 1 0 -1.786650 -1.483107 -1.661820 30 1 0 0.832690 -1.420403 -1.798864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7133820 0.6685792 0.5901053 ********************************************************************** 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 -- -1.09784 -1.06092 -0.98080 -0.96121 -0.93616 Alpha occ. eigenvalues -- -0.88205 -0.80673 -0.77956 -0.73987 -0.73154 Alpha occ. eigenvalues -- -0.67863 -0.62405 -0.60243 -0.56712 -0.55659 Alpha occ. eigenvalues -- -0.54984 -0.52793 -0.52491 -0.50508 -0.49755 Alpha occ. eigenvalues -- -0.48203 -0.46887 -0.46437 -0.45864 -0.44871 Alpha occ. eigenvalues -- -0.43301 -0.42615 -0.41845 -0.41609 -0.40483 Alpha occ. eigenvalues -- -0.39773 -0.32962 -0.27308 Alpha virt. eigenvalues -- 0.00559 0.06463 0.15052 0.15208 0.15294 Alpha virt. eigenvalues -- 0.15716 0.16053 0.16799 0.17469 0.17882 Alpha virt. eigenvalues -- 0.18597 0.18858 0.20005 0.20786 0.21254 Alpha virt. eigenvalues -- 0.21429 0.21571 0.21893 0.22387 0.22492 Alpha virt. eigenvalues -- 0.22606 0.22711 0.23092 0.23675 0.23873 Alpha virt. eigenvalues -- 0.24055 0.24077 0.24225 0.24246 0.24336 Alpha virt. eigenvalues -- 0.24531 0.25104 0.25387 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09784 -1.06092 -0.98080 -0.96121 -0.93616 1 1 C 1S 0.30762 -0.16871 0.16798 -0.16200 -0.13212 2 1PX 0.02163 0.04551 0.10248 0.01690 0.03357 3 1PY 0.09553 -0.03651 0.08039 0.07727 0.08133 4 1PZ 0.06745 -0.05285 -0.03828 -0.07467 -0.09730 5 2 C 1S 0.38147 -0.14179 0.27381 0.15704 0.11323 6 1PX 0.02215 0.11450 0.17320 -0.00563 -0.08861 7 1PY -0.05828 0.01361 -0.09792 0.14812 0.09753 8 1PZ 0.05815 -0.02255 -0.01004 0.01575 -0.01460 9 3 C 1S 0.24451 -0.21575 -0.12464 0.29725 0.36075 10 1PX 0.04030 0.00367 0.08560 0.03274 -0.01055 11 1PY -0.07311 0.05221 -0.01782 0.01051 0.00679 12 1PZ 0.03795 -0.03898 -0.07248 0.01552 0.02411 13 4 C 1S 0.22870 -0.24019 -0.32079 0.13071 0.20680 14 1PX 0.03562 -0.01756 0.02286 0.03204 0.02393 15 1PY -0.04434 0.04305 0.04098 0.08228 0.09605 16 1PZ -0.04119 0.03397 -0.00782 -0.06725 -0.08534 17 5 C 1S 0.22969 -0.24033 -0.30458 -0.16941 -0.17803 18 1PX 0.05511 -0.03802 0.00587 -0.04311 -0.05208 19 1PY 0.01890 -0.02464 -0.05575 0.09250 0.12648 20 1PZ -0.04112 0.03286 -0.00277 0.00410 -0.00226 21 6 C 1S 0.25915 -0.20311 -0.08107 -0.30875 -0.34846 22 1PX -0.00469 0.03772 0.08659 0.01840 0.02979 23 1PY 0.07228 -0.05216 -0.01745 0.00038 0.00594 24 1PZ -0.04919 0.02272 -0.06427 0.01609 0.00347 25 7 C 1S 0.26695 0.20908 0.25721 -0.20061 0.16017 26 1PX -0.04109 0.07939 -0.12632 -0.07040 0.08525 27 1PY 0.07362 0.03497 0.08802 0.09090 -0.06637 28 1PZ 0.03947 0.05795 -0.02687 -0.02573 0.01913 29 8 C 1S 0.35686 0.16210 0.34606 0.15986 -0.05745 30 1PX -0.04969 0.13359 -0.10212 -0.02445 -0.04509 31 1PY -0.05689 -0.00008 -0.11471 0.16811 -0.08463 32 1PZ 0.00305 0.03229 -0.06969 0.04260 -0.04962 33 9 C 1S 0.20488 0.26728 -0.04593 0.36071 -0.29225 34 1PX -0.01219 0.06539 -0.10628 -0.01142 -0.04226 35 1PY -0.06472 -0.06313 -0.03610 0.00751 -0.01110 36 1PZ -0.01657 0.00379 -0.05837 -0.00920 -0.01129 37 10 C 1S 0.16459 0.33809 -0.26452 0.17364 -0.20760 38 1PX -0.04250 -0.05053 -0.01595 -0.07701 0.06354 39 1PY -0.03209 -0.06276 0.03989 0.08522 -0.08154 40 1PZ 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-0.09264 0.06135 0.02012 0.10180 2 1PX -0.11859 0.12532 0.00348 0.07156 -0.13565 3 1PY -0.14049 0.08862 -0.19801 -0.02270 -0.16734 4 1PZ -0.14518 0.01146 -0.14951 -0.00004 -0.22097 5 2 C 1S -0.23707 0.06850 -0.03504 -0.00043 0.05110 6 1PX -0.12703 -0.04490 0.25407 0.18520 -0.00611 7 1PY -0.06366 -0.00160 0.05853 -0.08087 0.18009 8 1PZ -0.09643 -0.00649 -0.11121 0.00648 -0.01647 9 3 C 1S 0.13204 -0.00652 0.00418 0.01221 -0.00709 10 1PX -0.17566 0.08405 -0.04545 -0.14955 0.33635 11 1PY 0.06840 -0.02072 0.23744 0.14501 0.15951 12 1PZ -0.11680 0.00091 -0.05465 -0.07244 0.04946 13 4 C 1S -0.09374 -0.01866 0.01042 -0.02107 -0.02307 14 1PX -0.10483 0.07288 -0.15606 -0.23194 0.23570 15 1PY -0.02923 -0.02067 0.15963 0.10007 0.12375 16 1PZ -0.11461 0.05347 0.06473 -0.03976 0.26362 17 5 C 1S 0.09067 0.01700 -0.01160 -0.00804 0.00983 18 1PX -0.14257 0.05271 -0.16403 -0.19648 0.01352 19 1PY -0.05638 0.01020 -0.08579 -0.05212 -0.08743 20 1PZ -0.07123 0.09607 0.06190 0.00082 0.24323 21 6 C 1S 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1PZ -0.09278 -0.04111 0.10978 -0.06026 -0.11042 33 9 C 1S 0.04690 -0.03439 0.01065 0.02293 0.00990 34 1PX 0.18927 0.09977 -0.15227 0.15627 0.11957 35 1PY 0.09276 0.10937 -0.06322 0.25666 0.04224 36 1PZ -0.11053 -0.22646 0.25464 0.15313 0.17998 37 10 C 1S -0.02054 0.00023 -0.01106 -0.01904 -0.02405 38 1PX -0.11188 0.10414 0.03680 -0.13746 -0.10921 39 1PY 0.02028 0.23245 -0.03854 -0.07545 0.21770 40 1PZ -0.20617 -0.13753 0.16320 -0.14707 0.13969 41 11 C 1S 0.02306 -0.02268 -0.03409 0.06709 -0.04223 42 1PX -0.09150 -0.02069 0.19939 -0.11159 0.08464 43 1PY -0.14019 -0.21652 0.07114 -0.08199 -0.15967 44 1PZ -0.07506 0.16151 -0.10218 -0.24815 0.01165 45 12 C 1S 0.00515 -0.00810 0.01559 0.02003 0.02236 46 1PX 0.02877 -0.13573 0.22705 0.07318 0.24839 47 1PY 0.07355 -0.17065 -0.00592 0.31262 -0.02640 48 1PZ 0.17000 0.26484 -0.15263 0.06743 0.02227 49 13 H 1S 0.04349 0.17933 0.20698 0.17779 -0.14253 50 14 H 1S 0.07302 0.09145 0.01971 0.02686 0.11060 51 15 H 1S 0.26107 -0.01670 0.11404 -0.02449 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1PX -0.00193 -0.04063 -0.01701 -0.02269 0.01359 11 1PY 0.00619 0.12513 0.06187 0.00467 -0.06725 12 1PZ -0.01247 -0.06448 -0.02077 -0.03856 0.08526 13 4 C 1S 0.16118 -0.08870 -0.17401 0.02024 -0.07491 14 1PX 0.00352 -0.07770 0.02320 -0.02024 0.02462 15 1PY 0.06676 -0.12853 -0.08856 -0.00320 -0.00211 16 1PZ 0.06554 0.00517 -0.04001 0.02125 -0.08907 17 5 C 1S 0.03474 -0.29681 -0.10854 -0.01854 0.04369 18 1PX -0.02055 0.19629 0.00129 0.04019 -0.05787 19 1PY -0.06489 0.06168 0.11091 -0.02068 0.04100 20 1PZ -0.00906 -0.03684 -0.02625 -0.00081 0.01286 21 6 C 1S -0.12067 -0.11223 0.39619 -0.15641 0.21312 22 1PX 0.00254 -0.09105 0.04267 -0.04420 0.09653 23 1PY 0.08039 0.06744 -0.17935 0.05454 -0.05965 24 1PZ -0.02764 -0.02456 0.07031 -0.03027 0.11657 25 7 C 1S 0.11342 -0.02403 0.00905 -0.16934 -0.13305 26 1PX 0.00655 0.02180 0.02497 0.05883 0.12778 27 1PY -0.21177 -0.00214 0.00525 0.13756 -0.09134 28 1PZ -0.18874 0.01858 0.04256 0.21514 0.05642 29 8 C 1S 0.08980 -0.04875 0.00551 -0.09200 0.11754 30 1PX 0.07298 0.03319 -0.01175 0.01470 -0.10026 31 1PY -0.03339 -0.04857 0.03353 -0.06832 -0.23076 32 1PZ 0.02454 -0.02652 -0.00022 -0.07028 -0.10525 33 9 C 1S -0.08485 0.24191 -0.11012 0.10182 0.31516 34 1PX -0.04954 -0.06999 -0.02087 -0.14055 -0.07712 35 1PY 0.03819 0.12990 -0.05959 -0.02892 0.10883 36 1PZ -0.00126 0.02520 0.00743 0.04182 0.01052 37 10 C 1S 0.37858 -0.01204 0.19538 0.26993 0.00423 38 1PX 0.15500 0.02863 0.07570 0.16798 0.07320 39 1PY 0.06383 -0.06833 0.07425 0.13719 -0.03806 40 1PZ -0.02419 0.04997 -0.02776 -0.10810 0.03055 41 11 C 1S -0.23414 -0.23652 0.01597 0.29993 -0.08317 42 1PX -0.05322 -0.02723 -0.01060 -0.04395 -0.02565 43 1PY -0.05945 0.02747 -0.06171 -0.12226 -0.02081 44 1PZ -0.08206 -0.13559 0.00224 0.18783 -0.06480 45 12 C 1S -0.17291 0.00989 -0.13379 -0.08056 -0.13413 46 1PX -0.03136 0.00825 -0.02118 -0.00962 -0.02401 47 1PY 0.16171 0.01004 0.06409 0.00161 0.07517 48 1PZ 0.09129 0.04845 -0.00408 -0.13417 0.03047 49 13 H 1S 0.03691 -0.26213 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0.19485 4 1PZ 0.31308 5 2 C 1S -0.14907 6 1PX -0.20257 7 1PY 0.06459 8 1PZ -0.07724 9 3 C 1S -0.15868 10 1PX 0.05541 11 1PY -0.01941 12 1PZ 0.08722 13 4 C 1S -0.03570 14 1PX -0.02785 15 1PY -0.00512 16 1PZ -0.05927 17 5 C 1S -0.00583 18 1PX 0.06362 19 1PY 0.01074 20 1PZ 0.04204 21 6 C 1S -0.19381 22 1PX -0.17815 23 1PY -0.05388 24 1PZ -0.14027 25 7 C 1S -0.08585 26 1PX 0.09966 27 1PY -0.04560 28 1PZ 0.02677 29 8 C 1S 0.14742 30 1PX -0.16150 31 1PY -0.10610 32 1PZ -0.07156 33 9 C 1S 0.15557 34 1PX -0.01044 35 1PY 0.04882 36 1PZ 0.01329 37 10 C 1S -0.02724 38 1PX 0.03694 39 1PY -0.02376 40 1PZ 0.00263 41 11 C 1S 0.00615 42 1PX -0.02372 43 1PY -0.00622 44 1PZ 0.00044 45 12 C 1S -0.05514 46 1PX -0.00218 47 1PY 0.01803 48 1PZ 0.01155 49 13 H 1S 0.09643 50 14 H 1S 0.06534 51 15 H 1S -0.02210 52 16 H 1S 0.03412 53 17 H 1S -0.11370 54 18 H 1S 0.00553 55 19 H 1S 0.01039 56 20 H 1S 0.03315 57 21 H 1S 0.16054 58 22 H 1S 0.00538 59 23 H 1S 0.05024 60 24 H 1S 0.30296 61 25 H 1S 0.03735 62 26 H 1S -0.02012 63 27 H 1S 0.01837 64 28 H 1S -0.11770 65 29 H 1S 0.50510 66 30 H 1S 0.06901 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13443 2 1PX 0.02310 1.03596 3 1PY -0.05890 -0.02631 1.02172 4 1PZ -0.04970 0.05239 0.02037 0.99629 5 2 C 1S 0.27036 0.12661 0.45756 -0.03120 1.09637 6 1PX -0.12142 0.12516 -0.25544 -0.01558 -0.00259 7 1PY -0.45362 -0.16435 -0.61660 0.02981 0.02224 8 1PZ -0.12755 -0.55680 0.17183 0.28853 -0.04208 9 3 C 1S -0.01070 -0.00249 -0.01213 0.00859 0.24999 10 1PX -0.00256 -0.00150 -0.01898 0.00082 0.40182 11 1PY 0.02073 0.03793 0.01539 -0.01348 -0.31845 12 1PZ 0.02008 0.03886 -0.00636 -0.01480 -0.08340 13 4 C 1S -0.00615 0.04528 -0.02201 -0.02525 -0.00248 14 1PX 0.00856 0.04902 -0.02118 -0.01334 -0.00724 15 1PY 0.01554 0.01226 -0.01102 0.01124 -0.00030 16 1PZ -0.01089 -0.07956 0.04102 0.02468 0.00155 17 5 C 1S -0.00237 0.00608 -0.00237 0.00600 -0.01637 18 1PX 0.00225 -0.01560 0.00503 -0.00001 -0.00939 19 1PY 0.00553 0.00452 0.00088 0.00067 -0.01136 20 1PZ 0.01198 0.04183 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0.85809 58 22 H 1S 0.00000 0.00000 0.87683 59 23 H 1S 0.00000 0.00000 0.00000 0.87095 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.85553 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 25 H 1S 0.86124 62 26 H 1S 0.00000 0.86767 63 27 H 1S 0.00000 0.00000 0.87748 64 28 H 1S 0.00000 0.00000 0.00000 0.85936 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.87417 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.85322 Gross orbital populations: 1 1 1 C 1S 1.13443 2 1PX 1.03596 3 1PY 1.02172 4 1PZ 0.99629 5 2 C 1S 1.09637 6 1PX 0.95136 7 1PY 0.97452 8 1PZ 1.04591 9 3 C 1S 1.08294 10 1PX 1.05485 11 1PY 1.07573 12 1PZ 1.03146 13 4 C 1S 1.09377 14 1PX 1.11244 15 1PY 1.00915 16 1PZ 1.02879 17 5 C 1S 1.09510 18 1PX 1.05603 19 1PY 0.98844 20 1PZ 1.11549 21 6 C 1S 1.08720 22 1PX 1.05451 23 1PY 1.07072 24 1PZ 1.02325 25 7 C 1S 1.12851 26 1PX 0.95549 27 1PY 0.98226 28 1PZ 1.05885 29 8 C 1S 1.09117 30 1PX 0.96193 31 1PY 0.95425 32 1PZ 0.99362 33 9 C 1S 1.08140 34 1PX 1.01186 35 1PY 1.05679 36 1PZ 1.11665 37 10 C 1S 1.08600 38 1PX 1.01821 39 1PY 1.01722 40 1PZ 1.12356 41 11 C 1S 1.08596 42 1PX 1.11887 43 1PY 0.98536 44 1PZ 1.05258 45 12 C 1S 1.08415 46 1PX 1.05960 47 1PY 1.06760 48 1PZ 1.06581 49 13 H 1S 0.86702 50 14 H 1S 0.87038 51 15 H 1S 0.87503 52 16 H 1S 0.87459 53 17 H 1S 0.85939 54 18 H 1S 0.86690 55 19 H 1S 0.87828 56 20 H 1S 0.85970 57 21 H 1S 0.85809 58 22 H 1S 0.87683 59 23 H 1S 0.87095 60 24 H 1S 0.85553 61 25 H 1S 0.86124 62 26 H 1S 0.86767 63 27 H 1S 0.87748 64 28 H 1S 0.85936 65 29 H 1S 0.87417 66 30 H 1S 0.85322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.188402 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.068167 0.000000 0.000000 0.000000 0.000000 3 C 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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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 0.861236 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.867671 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.877478 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.859359 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.874165 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853220 Mulliken charges: 1 1 C -0.188402 2 C -0.068167 3 C -0.244981 4 C -0.244143 5 C -0.255056 6 C -0.235677 7 C -0.125116 8 C -0.000973 9 C -0.266702 10 C -0.244994 11 C -0.242781 12 C -0.277158 13 H 0.132981 14 H 0.129616 15 H 0.124966 16 H 0.125412 17 H 0.140609 18 H 0.133096 19 H 0.121717 20 H 0.140295 21 H 0.141906 22 H 0.123168 23 H 0.129047 24 H 0.144466 25 H 0.138764 26 H 0.132329 27 H 0.122522 28 H 0.140641 29 H 0.125835 30 H 0.146780 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062567 2 C -0.068167 3 C 0.029907 4 C 0.008640 5 C -0.001043 6 C 0.034202 7 C 0.021664 8 C -0.000973 9 C 0.014547 10 C 0.010623 11 C 0.011265 12 C 0.001902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0219 Y= 0.1131 Z= 1.0569 Tot= 1.0631 N-N= 4.162499061781D+02 E-N=-7.487038454391D+02 KE=-4.355515269493D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.097837 -1.165990 2 O -1.060918 -1.128231 3 O -0.980796 -1.037799 4 O -0.961212 -1.028741 5 O -0.936156 -1.003991 6 O -0.882054 -0.943951 7 O -0.806734 -0.859453 8 O -0.779555 -0.832517 9 O -0.739871 -0.803293 10 O -0.731540 -0.793261 11 O -0.678632 -0.738455 12 O -0.624052 -0.675790 13 O -0.602428 -0.636575 14 O -0.567122 -0.614444 15 O -0.556586 -0.602407 16 O -0.549841 -0.584512 17 O -0.527928 -0.573031 18 O -0.524914 -0.577924 19 O -0.505084 -0.543270 20 O -0.497554 -0.524994 21 O -0.482025 -0.521129 22 O -0.468867 -0.498896 23 O -0.464367 -0.499423 24 O -0.458640 -0.491861 25 O -0.448711 -0.505586 26 O -0.433007 -0.489308 27 O -0.426147 -0.473644 28 O -0.418447 -0.484651 29 O -0.416091 -0.460821 30 O -0.404830 -0.456437 31 O -0.397731 -0.449276 32 O -0.329616 -0.411305 33 O -0.273078 -0.366610 34 V 0.005590 -0.330985 35 V 0.064634 -0.298897 36 V 0.150518 -0.223846 37 V 0.152075 -0.218807 38 V 0.152939 -0.221467 39 V 0.157163 -0.207142 40 V 0.160531 -0.229577 41 V 0.167991 -0.225773 42 V 0.174686 -0.229422 43 V 0.178823 -0.218353 44 V 0.185968 -0.242005 45 V 0.188575 -0.219727 46 V 0.200049 -0.246202 47 V 0.207858 -0.261101 48 V 0.212535 -0.265443 49 V 0.214289 -0.245142 50 V 0.215712 -0.267183 51 V 0.218927 -0.241982 52 V 0.223873 -0.253296 53 V 0.224920 -0.256154 54 V 0.226056 -0.249446 55 V 0.227113 -0.246670 56 V 0.230923 -0.242742 57 V 0.236746 -0.267066 58 V 0.238726 -0.274941 59 V 0.240550 -0.273435 60 V 0.240769 -0.262154 61 V 0.242246 -0.267083 62 V 0.242456 -0.269115 63 V 0.243361 -0.278278 64 V 0.245312 -0.259622 65 V 0.251042 -0.249746 66 V 0.253873 -0.242135 Total kinetic energy from orbitals=-4.355515269493D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C12H18|TYY15|22-Feb-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-1.2173721764,-1 .0729212046,-0.8015755347|C,-0.8501565706,0.3117352312,-0.8918556194|C ,-1.9737658643,1.2637920454,-0.7393538088|C,-2.5187851883,0.9508136514 ,0.6929923338|C,-2.6953549245,-0.5530362375,1.0121266798|C,-1.47924029 94,-1.4564291446,0.6188840958|C,1.0850556629,-0.8687259995,-0.90464055 74|C,0.520459783,0.3893508895,-0.6478414313|C,1.2717747058,1.530410676 3,-0.0435566231|C,2.7238143972,1.1413785817,0.2826006981|C,2.796350164 3,-0.2810226451,0.8579248041|C,2.3075271788,-1.3188076229,-0.167551930 4|H,-1.6686649826,2.320236591,-0.8157371652|H,-1.8213330415,1.39188608 99,1.4300352831|H,-2.8877880109,-0.6717350679,2.0928073085|H,-1.733144 2955,-2.5215900586,0.7393857895|H,1.2540017774,2.3961598564,-0.7354684 39|H,3.340492035,1.2017404453,-0.6347868925|H,3.8304580995,-0.51512683 62,1.1677636864|H,2.0951952979,-2.2807709491,0.3431951611|H,-2.7629928 253,1.098379413,-1.4958522265|H,-3.4869418123,1.4644325829,0.824894596 7|H,-3.5940681952,-0.9287492416,0.4884414177|H,-0.6246714022,-1.251135 2283,1.2889559085|H,3.1183544588,-1.5373484872,-0.8937878029|H,2.17531 56407,-0.3416095082,1.7723706221|H,3.1572824908,1.8646708256,0.9960920 458|H,0.7532692467,1.8670145511,0.8776075941|H,-1.8097459522,-1.552917 839,-1.5658247002|H,0.8061426022,-1.4834603604,-1.7554462937||Version= EM64W-G09RevD.01|State=1-A|HF=0.088036|RMSD=7.349e-009|RMSF=4.871e-006 |Dipole=0.0162122,0.062205,0.413294|PG=C01 [X(C12H18)]||@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 17:55:19 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_ts_opt_tsb_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2173721764,-1.0729212046,-0.8015755347 C,0,-0.8501565706,0.3117352312,-0.8918556194 C,0,-1.9737658643,1.2637920454,-0.7393538088 C,0,-2.5187851883,0.9508136514,0.6929923338 C,0,-2.6953549245,-0.5530362375,1.0121266798 C,0,-1.4792402994,-1.4564291446,0.6188840958 C,0,1.0850556629,-0.8687259995,-0.9046405574 C,0,0.520459783,0.3893508895,-0.6478414313 C,0,1.2717747058,1.5304106763,-0.0435566231 C,0,2.7238143972,1.1413785817,0.2826006981 C,0,2.7963501643,-0.2810226451,0.8579248041 C,0,2.3075271788,-1.3188076229,-0.1675519304 H,0,-1.6686649826,2.320236591,-0.8157371652 H,0,-1.8213330415,1.3918860899,1.4300352831 H,0,-2.8877880109,-0.6717350679,2.0928073085 H,0,-1.7331442955,-2.5215900586,0.7393857895 H,0,1.2540017774,2.3961598564,-0.735468439 H,0,3.340492035,1.2017404453,-0.6347868925 H,0,3.8304580995,-0.5151268362,1.1677636864 H,0,2.0951952979,-2.2807709491,0.3431951611 H,0,-2.7629928253,1.098379413,-1.4958522265 H,0,-3.4869418123,1.4644325829,0.8248945967 H,0,-3.5940681952,-0.9287492416,0.4884414177 H,0,-0.6246714022,-1.2511352283,1.2889559085 H,0,3.1183544588,-1.5373484872,-0.8937878029 H,0,2.1753156407,-0.3416095082,1.7723706221 H,0,3.1572824908,1.8646708256,0.9960920458 H,0,0.7532692467,1.8670145511,0.8776075941 H,0,-1.8097459522,-1.552917839,-1.5658247002 H,0,0.8061426022,-1.4834603604,-1.7554462937 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4944 calculate D2E/DX2 analytically ! ! R3 R(1,29) 1.0795 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4806 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3943 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5642 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.1023 calculate D2E/DX2 analytically ! ! R8 R(3,21) 1.1057 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5474 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.1064 calculate D2E/DX2 analytically ! ! R11 R(4,22) 1.1039 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5651 calculate D2E/DX2 analytically ! ! R13 R(5,15) 1.1041 calculate D2E/DX2 analytically ! ! R14 R(5,23) 1.1059 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.1016 calculate D2E/DX2 analytically ! ! R16 R(6,24) 1.1052 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.4027 calculate D2E/DX2 analytically ! ! R18 R(7,12) 1.4968 calculate D2E/DX2 analytically ! ! R19 R(7,30) 1.0861 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.4939 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.5382 calculate D2E/DX2 analytically ! ! R22 R(9,17) 1.1084 calculate D2E/DX2 analytically ! ! R23 R(9,28) 1.1094 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.5361 calculate D2E/DX2 analytically ! ! R25 R(10,18) 1.107 calculate D2E/DX2 analytically ! ! R26 R(10,27) 1.1046 calculate D2E/DX2 analytically ! ! R27 R(11,12) 1.5387 calculate D2E/DX2 analytically ! ! R28 R(11,19) 1.1046 calculate D2E/DX2 analytically ! ! R29 R(11,26) 1.1071 calculate D2E/DX2 analytically ! ! R30 R(12,20) 1.1096 calculate D2E/DX2 analytically ! ! R31 R(12,25) 1.1102 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.6201 calculate D2E/DX2 analytically ! ! A2 A(2,1,29) 121.6538 calculate D2E/DX2 analytically ! ! A3 A(6,1,29) 117.5578 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.8142 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 107.1081 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 133.8016 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.302 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 113.5217 calculate D2E/DX2 analytically ! ! A9 A(2,3,21) 112.0255 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 110.5899 calculate D2E/DX2 analytically ! ! A11 A(4,3,21) 110.3579 calculate D2E/DX2 analytically ! ! A12 A(13,3,21) 107.0703 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.0284 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 108.0949 calculate D2E/DX2 analytically ! ! A15 A(3,4,22) 108.7792 calculate D2E/DX2 analytically ! ! A16 A(5,4,14) 108.7812 calculate D2E/DX2 analytically ! ! A17 A(5,4,22) 109.1148 calculate D2E/DX2 analytically ! ! A18 A(14,4,22) 106.7249 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 114.8635 calculate D2E/DX2 analytically ! ! A20 A(4,5,15) 109.0401 calculate D2E/DX2 analytically ! ! A21 A(4,5,23) 108.979 calculate D2E/DX2 analytically ! ! A22 A(6,5,15) 108.6203 calculate D2E/DX2 analytically ! ! A23 A(6,5,23) 108.4423 calculate D2E/DX2 analytically ! ! A24 A(15,5,23) 106.5785 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.1112 calculate D2E/DX2 analytically ! ! A26 A(1,6,16) 113.1095 calculate D2E/DX2 analytically ! ! A27 A(1,6,24) 113.1489 calculate D2E/DX2 analytically ! ! A28 A(5,6,16) 110.5806 calculate D2E/DX2 analytically ! ! A29 A(5,6,24) 109.9532 calculate D2E/DX2 analytically ! ! A30 A(16,6,24) 106.9481 calculate D2E/DX2 analytically ! ! A31 A(8,7,12) 120.5506 calculate D2E/DX2 analytically ! ! A32 A(8,7,30) 123.2107 calculate D2E/DX2 analytically ! ! A33 A(12,7,30) 115.1709 calculate D2E/DX2 analytically ! ! A34 A(2,8,7) 108.2826 calculate D2E/DX2 analytically ! ! A35 A(2,8,9) 127.4225 calculate D2E/DX2 analytically ! ! A36 A(7,8,9) 123.8286 calculate D2E/DX2 analytically ! ! A37 A(8,9,10) 111.5518 calculate D2E/DX2 analytically ! ! A38 A(8,9,17) 109.6352 calculate D2E/DX2 analytically ! ! A39 A(8,9,28) 109.4255 calculate D2E/DX2 analytically ! ! A40 A(10,9,17) 110.184 calculate D2E/DX2 analytically ! ! A41 A(10,9,28) 109.9912 calculate D2E/DX2 analytically ! ! A42 A(17,9,28) 105.8934 calculate D2E/DX2 analytically ! ! A43 A(9,10,11) 110.989 calculate D2E/DX2 analytically ! ! A44 A(9,10,18) 109.654 calculate D2E/DX2 analytically ! ! A45 A(9,10,27) 109.986 calculate D2E/DX2 analytically ! ! A46 A(11,10,18) 109.5462 calculate D2E/DX2 analytically ! ! A47 A(11,10,27) 110.2363 calculate D2E/DX2 analytically ! ! A48 A(18,10,27) 106.3182 calculate D2E/DX2 analytically ! ! A49 A(10,11,12) 111.0961 calculate D2E/DX2 analytically ! ! A50 A(10,11,19) 110.2133 calculate D2E/DX2 analytically ! ! A51 A(10,11,26) 109.4855 calculate D2E/DX2 analytically ! ! A52 A(12,11,19) 109.9627 calculate D2E/DX2 analytically ! ! A53 A(12,11,26) 109.5958 calculate D2E/DX2 analytically ! ! A54 A(19,11,26) 106.3724 calculate D2E/DX2 analytically ! ! A55 A(7,12,11) 112.635 calculate D2E/DX2 analytically ! ! A56 A(7,12,20) 109.3333 calculate D2E/DX2 analytically ! ! A57 A(7,12,25) 109.4842 calculate D2E/DX2 analytically ! ! A58 A(11,12,20) 109.7994 calculate D2E/DX2 analytically ! ! A59 A(11,12,25) 109.676 calculate D2E/DX2 analytically ! ! A60 A(20,12,25) 105.6752 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -75.4332 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 84.6498 calculate D2E/DX2 analytically ! ! D3 D(29,1,2,3) 68.9246 calculate D2E/DX2 analytically ! ! D4 D(29,1,2,8) -130.9924 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 62.4148 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,16) -178.1253 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,24) -56.313 calculate D2E/DX2 analytically ! ! D8 D(29,1,6,5) -83.5631 calculate D2E/DX2 analytically ! ! D9 D(29,1,6,16) 35.8968 calculate D2E/DX2 analytically ! ! D10 D(29,1,6,24) 157.7091 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 60.3989 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,13) -179.7975 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -58.369 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -92.7861 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,13) 27.0175 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,21) 148.4459 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,7) 21.729 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,9) -150.603 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,7) 176.3618 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,9) 4.0298 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -45.8307 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,14) 75.9299 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,22) -168.5469 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,5) -167.6272 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,14) -45.8666 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,22) 69.6566 calculate D2E/DX2 analytically ! ! D27 D(21,3,4,5) 74.0874 calculate D2E/DX2 analytically ! ! D28 D(21,3,4,14) -164.152 calculate D2E/DX2 analytically ! ! D29 D(21,3,4,22) -48.6288 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) 46.7593 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,15) 168.9141 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,23) -75.1169 calculate D2E/DX2 analytically ! ! D33 D(14,4,5,6) -74.629 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,15) 47.5258 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,23) 163.4948 calculate D2E/DX2 analytically ! ! D36 D(22,4,5,6) 169.2955 calculate D2E/DX2 analytically ! ! D37 D(22,4,5,15) -68.5496 calculate D2E/DX2 analytically ! ! D38 D(22,4,5,23) 47.4193 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -50.6082 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,16) -171.8013 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,24) 70.3211 calculate D2E/DX2 analytically ! ! D42 D(15,5,6,1) -172.9898 calculate D2E/DX2 analytically ! ! D43 D(15,5,6,16) 65.8171 calculate D2E/DX2 analytically ! ! D44 D(15,5,6,24) -52.0605 calculate D2E/DX2 analytically ! ! D45 D(23,5,6,1) 71.5586 calculate D2E/DX2 analytically ! ! D46 D(23,5,6,16) -49.6345 calculate D2E/DX2 analytically ! ! D47 D(23,5,6,24) -167.5121 calculate D2E/DX2 analytically ! ! D48 D(12,7,8,2) -150.6628 calculate D2E/DX2 analytically ! ! D49 D(12,7,8,9) 22.0083 calculate D2E/DX2 analytically ! ! D50 D(30,7,8,2) 41.7311 calculate D2E/DX2 analytically ! ! D51 D(30,7,8,9) -145.5978 calculate D2E/DX2 analytically ! ! D52 D(8,7,12,11) 1.0955 calculate D2E/DX2 analytically ! ! D53 D(8,7,12,20) 123.4547 calculate D2E/DX2 analytically ! ! D54 D(8,7,12,25) -121.2137 calculate D2E/DX2 analytically ! ! D55 D(30,7,12,11) 169.6512 calculate D2E/DX2 analytically ! ! D56 D(30,7,12,20) -67.9896 calculate D2E/DX2 analytically ! ! D57 D(30,7,12,25) 47.342 calculate D2E/DX2 analytically ! ! D58 D(2,8,9,10) 170.1277 calculate D2E/DX2 analytically ! ! D59 D(2,8,9,17) -67.5429 calculate D2E/DX2 analytically ! ! D60 D(2,8,9,28) 48.1868 calculate D2E/DX2 analytically ! ! D61 D(7,8,9,10) -1.0995 calculate D2E/DX2 analytically ! ! D62 D(7,8,9,17) 121.2299 calculate D2E/DX2 analytically ! ! D63 D(7,8,9,28) -123.0404 calculate D2E/DX2 analytically ! ! D64 D(8,9,10,11) -40.1623 calculate D2E/DX2 analytically ! ! D65 D(8,9,10,18) 81.0043 calculate D2E/DX2 analytically ! ! D66 D(8,9,10,27) -162.421 calculate D2E/DX2 analytically ! ! D67 D(17,9,10,11) -162.1757 calculate D2E/DX2 analytically ! ! D68 D(17,9,10,18) -41.0091 calculate D2E/DX2 analytically ! ! D69 D(17,9,10,27) 75.5656 calculate D2E/DX2 analytically ! ! D70 D(28,9,10,11) 81.4516 calculate D2E/DX2 analytically ! ! D71 D(28,9,10,18) -157.3819 calculate D2E/DX2 analytically ! ! D72 D(28,9,10,27) -40.8071 calculate D2E/DX2 analytically ! ! D73 D(9,10,11,12) 62.6978 calculate D2E/DX2 analytically ! ! D74 D(9,10,11,19) -175.1619 calculate D2E/DX2 analytically ! ! D75 D(9,10,11,26) -58.4884 calculate D2E/DX2 analytically ! ! D76 D(18,10,11,12) -58.5322 calculate D2E/DX2 analytically ! ! D77 D(18,10,11,19) 63.6081 calculate D2E/DX2 analytically ! ! D78 D(18,10,11,26) -179.7183 calculate D2E/DX2 analytically ! ! D79 D(27,10,11,12) -175.1891 calculate D2E/DX2 analytically ! ! D80 D(27,10,11,19) -53.0488 calculate D2E/DX2 analytically ! ! D81 D(27,10,11,26) 63.6247 calculate D2E/DX2 analytically ! ! D82 D(10,11,12,7) -41.9943 calculate D2E/DX2 analytically ! ! D83 D(10,11,12,20) -164.0906 calculate D2E/DX2 analytically ! ! D84 D(10,11,12,25) 80.2068 calculate D2E/DX2 analytically ! ! D85 D(19,11,12,7) -164.2801 calculate D2E/DX2 analytically ! ! D86 D(19,11,12,20) 73.6236 calculate D2E/DX2 analytically ! ! D87 D(19,11,12,25) -42.0789 calculate D2E/DX2 analytically ! ! D88 D(26,11,12,7) 79.1271 calculate D2E/DX2 analytically ! ! D89 D(26,11,12,20) -42.9692 calculate D2E/DX2 analytically ! ! D90 D(26,11,12,25) -158.6718 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 -1.217372 -1.072921 -0.801576 2 6 0 -0.850157 0.311735 -0.891856 3 6 0 -1.973766 1.263792 -0.739354 4 6 0 -2.518785 0.950814 0.692992 5 6 0 -2.695355 -0.553036 1.012127 6 6 0 -1.479240 -1.456429 0.618884 7 6 0 1.085056 -0.868726 -0.904641 8 6 0 0.520460 0.389351 -0.647841 9 6 0 1.271775 1.530411 -0.043557 10 6 0 2.723814 1.141379 0.282601 11 6 0 2.796350 -0.281023 0.857925 12 6 0 2.307527 -1.318808 -0.167552 13 1 0 -1.668665 2.320237 -0.815737 14 1 0 -1.821333 1.391886 1.430035 15 1 0 -2.887788 -0.671735 2.092807 16 1 0 -1.733144 -2.521590 0.739386 17 1 0 1.254002 2.396160 -0.735468 18 1 0 3.340492 1.201740 -0.634787 19 1 0 3.830458 -0.515127 1.167764 20 1 0 2.095195 -2.280771 0.343195 21 1 0 -2.762993 1.098379 -1.495852 22 1 0 -3.486942 1.464433 0.824895 23 1 0 -3.594068 -0.928749 0.488441 24 1 0 -0.624671 -1.251135 1.288956 25 1 0 3.118354 -1.537348 -0.893788 26 1 0 2.175316 -0.341610 1.772371 27 1 0 3.157282 1.864671 0.996092 28 1 0 0.753269 1.867015 0.877608 29 1 0 -1.809746 -1.552918 -1.565825 30 1 0 0.806143 -1.483460 -1.755446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435364 0.000000 3 C 2.456874 1.480597 0.000000 4 C 2.832474 2.388407 1.564167 0.000000 5 C 2.396712 2.788859 2.624736 1.547446 0.000000 6 C 1.494443 2.409250 3.080417 2.623159 1.565150 7 C 2.313761 2.266870 3.732471 4.341754 4.250313 8 C 2.276386 1.394330 2.644652 3.368989 3.739659 9 C 3.680731 2.589860 3.329978 3.904713 4.603622 10 C 4.648818 3.852392 4.809016 5.262090 5.724565 11 C 4.414863 4.087800 5.262296 5.458506 5.500599 12 C 3.589897 3.626879 5.032519 5.402315 5.196814 13 H 3.423067 2.170214 1.102269 2.207779 3.556807 14 H 3.379368 2.738811 2.178507 1.106443 2.172852 15 H 3.365812 3.745313 3.550048 2.174468 1.104079 16 H 2.176976 3.386495 4.071079 3.560473 2.208040 17 H 4.259881 2.965934 3.420637 4.285259 5.229652 18 H 5.096669 4.291821 5.315649 6.013077 6.497924 19 H 5.447020 5.180143 6.363228 6.533550 6.527779 20 H 3.707088 4.113580 5.503843 5.643963 5.136332 21 H 2.754180 2.154661 1.105681 2.207363 3.003616 22 H 3.772866 3.350907 2.185596 1.103870 2.175281 23 H 2.708064 3.312563 2.990000 2.175047 1.105935 24 H 2.180224 2.692461 3.501279 2.965033 2.202659 25 H 4.361504 4.378150 5.813771 6.362874 6.196822 26 H 4.320920 4.083925 5.108909 4.986983 4.934177 27 H 5.567644 4.694201 5.449815 5.757148 6.332372 28 H 3.917436 2.849714 3.227253 3.402917 4.215181 29 H 1.079528 2.202720 2.940036 3.445818 2.903429 30 H 2.274428 2.590722 4.038283 4.793296 4.559126 6 7 8 9 10 6 C 0.000000 7 C 3.040088 0.000000 8 C 3.001716 1.402666 0.000000 9 C 4.114380 2.555814 1.493871 0.000000 10 C 4.952511 2.852296 2.507198 1.538227 0.000000 11 C 4.440653 2.525977 2.810055 2.533434 1.536061 12 C 3.870017 1.496766 2.518351 3.034173 2.535439 13 H 4.044407 4.214305 2.923829 3.141062 4.678667 14 H 2.981257 4.359836 3.287346 3.428991 4.694436 15 H 2.184537 4.980661 4.500357 5.168700 6.168818 16 H 1.101615 3.657463 3.934045 5.105022 5.787095 17 H 4.913993 3.273628 2.138468 1.108413 2.184328 18 H 5.645120 3.073540 2.934745 2.176504 1.107039 19 H 5.420352 3.457908 3.882086 3.492618 2.179950 20 H 3.678605 2.138071 3.254458 3.918253 3.479934 21 H 3.556287 4.361939 3.464521 4.309891 5.767998 22 H 3.550315 5.416464 4.402729 4.837762 6.242751 23 H 2.183566 4.882467 4.467423 5.477857 6.651574 24 H 1.105183 2.807360 2.784547 3.620648 4.236653 25 H 4.840723 2.140439 3.243720 3.680203 2.952140 26 H 3.991132 2.938181 3.021635 2.760152 2.172445 27 H 5.715709 3.921526 3.439756 2.178931 1.104589 28 H 4.012021 3.281885 2.136512 1.109366 2.182574 29 H 2.211673 3.047156 3.169378 4.617357 5.588298 30 H 3.295626 1.086076 2.194499 3.497256 3.836780 11 12 13 14 15 11 C 0.000000 12 C 1.538684 0.000000 13 H 5.431763 5.428894 0.000000 14 H 4.944586 5.191111 2.434879 0.000000 15 H 5.829839 5.702563 4.347158 2.415600 0.000000 16 H 5.054752 4.312337 5.085848 3.974930 2.566499 17 H 3.476355 3.903002 2.924754 3.893027 5.879247 18 H 2.173215 2.763781 5.135702 5.562741 7.052741 19 H 1.104619 2.179057 6.497224 5.970614 6.783440 20 H 2.180724 1.109649 6.056322 5.478031 5.520893 21 H 6.192682 5.772118 1.775682 3.087667 4.003418 22 H 6.521308 6.504402 2.594264 1.773615 2.555347 23 H 6.433779 5.950740 3.995493 3.068312 1.771688 24 H 3.581940 3.274719 4.274851 2.904731 2.470542 25 H 2.179573 1.110234 6.148383 6.195247 6.763341 26 H 1.107053 2.176165 5.344148 4.369829 5.083963 27 H 2.180221 3.494379 5.174943 5.019805 6.646730 28 H 2.964563 3.695611 2.989748 2.675724 4.602093 29 H 5.358022 4.354528 3.947640 4.200855 3.914620 30 H 3.498070 2.191501 4.634203 5.031753 5.395654 16 17 18 19 20 16 H 0.000000 17 H 5.939907 0.000000 18 H 6.441531 2.406287 0.000000 19 H 5.929846 4.328511 2.537102 0.000000 20 H 3.856312 4.872864 3.825585 2.609320 0.000000 21 H 4.377334 4.289366 6.164791 7.291903 6.196995 22 H 4.355628 5.077341 6.986668 7.588185 6.739350 23 H 2.462347 6.004728 7.340896 7.467004 5.849511 24 H 1.773357 4.574983 5.043799 4.517142 3.058151 25 H 5.212775 4.355842 2.760260 2.408739 1.769084 26 H 4.592976 3.825370 3.087713 1.770637 2.410251 27 H 6.574303 2.627406 1.769974 2.479128 4.328856 28 H 5.045910 1.769955 3.069796 3.902292 4.392094 29 H 2.501637 5.066681 5.914383 6.353064 4.407118 30 H 3.708083 4.036383 3.858641 4.316169 2.588756 21 22 23 24 25 21 H 0.000000 22 H 2.458447 0.000000 23 H 2.955902 2.419090 0.000000 24 H 4.224665 3.972688 3.092260 0.000000 25 H 6.473005 7.456172 6.880230 4.342411 0.000000 26 H 6.094402 6.018360 5.939613 2.983430 3.070426 27 H 6.468899 6.658469 7.324045 4.908889 3.891901 28 H 4.311405 4.259606 5.183347 3.433771 4.507899 29 H 2.818324 4.199158 2.791666 3.105680 4.973736 30 H 4.412710 5.811954 4.970371 3.371882 2.468133 26 27 28 29 30 26 H 0.000000 27 H 2.536640 0.000000 28 H 2.775038 2.406932 0.000000 29 H 5.337746 6.550931 4.922941 0.000000 30 H 3.952714 4.930396 4.261625 2.623672 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 -1.206681 -1.039357 -0.866772 2 6 0 -0.831126 0.345793 -0.891058 3 6 0 -1.952835 1.296830 -0.719407 4 6 0 -2.526635 0.926364 0.687762 5 6 0 -2.716531 -0.588667 0.939179 6 6 0 -1.497499 -1.481379 0.530869 7 6 0 1.098255 -0.843949 -0.917538 8 6 0 0.534935 0.405246 -0.618113 9 6 0 1.280064 1.515351 0.048296 10 6 0 2.723709 1.104636 0.384963 11 6 0 2.778367 -0.341308 0.900466 12 6 0 2.304228 -1.331820 -0.177322 13 1 0 -1.641232 2.353830 -0.744960 14 1 0 -1.841276 1.331789 1.455961 15 1 0 -2.930155 -0.752081 2.009997 16 1 0 -1.758799 -2.549249 0.601088 17 1 0 1.279699 2.409799 -0.606336 18 1 0 3.358092 1.200438 -0.517209 19 1 0 3.805222 -0.594188 1.219534 20 1 0 2.077532 -2.313400 0.287899 21 1 0 -2.728248 1.168156 -1.497036 22 1 0 -3.494645 1.439365 0.823103 23 1 0 -3.606875 -0.936722 0.383087 24 1 0 -0.654911 -1.309556 1.225097 25 1 0 3.127723 -1.523879 -0.896758 26 1 0 2.139684 -0.437185 1.799608 27 1 0 3.146949 1.794511 1.136666 28 1 0 0.745678 1.815436 0.972998 29 1 0 -1.786650 -1.483107 -1.661820 30 1 0 0.832690 -1.420403 -1.798864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7133820 0.6685792 0.5901053 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.280296323575 -1.964099174106 -1.637962298490 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 -1.570599990862 0.653454488299 -1.683855234423 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 -3.690322733766 2.450654462690 -1.359482526439 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 -4.774648598494 1.750573720382 1.299681327085 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 -5.133499677950 -1.112418766660 1.774791104995 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 -2.829862135594 -2.799400895714 1.003196089978 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 C7 Shell 7 SP 6 bf 25 - 28 2.075401791416 -1.594832163600 -1.733894983695 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 C8 Shell 8 SP 6 bf 29 - 32 1.010881152523 0.765803302649 -1.168063511198 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 C9 Shell 9 SP 6 bf 33 - 36 2.418970257612 2.863599067058 0.091266028885 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 C10 Shell 10 SP 6 bf 37 - 40 5.147064812178 2.087459899650 0.727474475544 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 C11 Shell 11 SP 6 bf 41 - 44 5.250353568229 -0.644978229513 1.701633361101 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 C12 Shell 12 SP 6 bf 45 - 48 4.354360732066 -2.516775705384 -0.335089222086 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 H13 Shell 13 S 6 bf 49 - 49 -3.101479917253 4.448093349451 -1.407770223271 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 50 - 50 -3.479507188029 2.516716428409 2.751367009713 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 51 - 51 -5.537189619811 -1.421226276448 3.798344065270 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 H16 Shell 16 S 6 bf 52 - 52 -3.323648643521 -4.817383288140 1.135891057864 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 H17 Shell 17 S 6 bf 53 - 53 2.418280180519 4.553859732614 -1.145809318166 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 H18 Shell 18 S 6 bf 54 - 54 6.345874936642 2.268499880697 -0.977384246616 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 H19 Shell 19 S 6 bf 55 - 55 7.190827972739 -1.122853228869 2.304585453110 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 H20 Shell 20 S 6 bf 56 - 56 3.925965648020 -4.371693085846 0.544050024849 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 H21 Shell 21 S 6 bf 57 - 57 -5.155641912987 2.207494185710 -2.828988599475 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 H22 Shell 22 S 6 bf 58 - 58 -6.603921730197 2.720005107580 1.555438564060 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 -6.816005254404 -1.770147646215 0.723930138087 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 -1.237603175570 -2.474702997253 2.315098451950 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 5.910540546052 -2.879714717067 -1.694627359019 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 4.043415920071 -0.826160437830 3.400765340811 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 5.946871188865 3.391133451000 2.147988107195 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 1.409128107184 3.430677581865 1.838700558533 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 -3.376279491329 -2.802665606754 -3.140385566532 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 1.573555310309 -2.684172467409 -3.399361125913 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 416.2499061781 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_ts_opt_tsb_2.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) = 0.880360406091E-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=2.26D-01 Max=4.42D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=4.28D-02 Max=3.89D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=1.31D-02 Max=2.78D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=2.48D-03 Max=3.75D-02 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=3.32D-04 Max=3.21D-03 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=6.33D-05 Max=7.54D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 93 RMS=1.54D-05 Max=1.86D-04 NDo= 93 LinEq1: Iter= 7 NonCon= 87 RMS=2.49D-06 Max=2.96D-05 NDo= 93 LinEq1: Iter= 8 NonCon= 31 RMS=4.59D-07 Max=5.90D-06 NDo= 93 LinEq1: Iter= 9 NonCon= 3 RMS=6.86D-08 Max=9.77D-07 NDo= 93 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.72D-07 NDo= 93 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.81D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.24 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 -- -1.09784 -1.06092 -0.98080 -0.96121 -0.93616 Alpha occ. eigenvalues -- -0.88205 -0.80673 -0.77956 -0.73987 -0.73154 Alpha occ. eigenvalues -- -0.67863 -0.62405 -0.60243 -0.56712 -0.55659 Alpha occ. eigenvalues -- -0.54984 -0.52793 -0.52491 -0.50508 -0.49755 Alpha occ. eigenvalues -- -0.48203 -0.46887 -0.46437 -0.45864 -0.44871 Alpha occ. eigenvalues -- -0.43301 -0.42615 -0.41845 -0.41609 -0.40483 Alpha occ. eigenvalues -- -0.39773 -0.32962 -0.27308 Alpha virt. eigenvalues -- 0.00559 0.06463 0.15052 0.15208 0.15294 Alpha virt. eigenvalues -- 0.15716 0.16053 0.16799 0.17469 0.17882 Alpha virt. eigenvalues -- 0.18597 0.18858 0.20005 0.20786 0.21254 Alpha virt. eigenvalues -- 0.21429 0.21571 0.21893 0.22387 0.22492 Alpha virt. eigenvalues -- 0.22606 0.22711 0.23092 0.23675 0.23873 Alpha virt. eigenvalues -- 0.24055 0.24077 0.24225 0.24246 0.24336 Alpha virt. eigenvalues -- 0.24531 0.25104 0.25387 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09784 -1.06092 -0.98080 -0.96121 -0.93616 1 1 C 1S 0.30762 -0.16871 0.16798 -0.16200 -0.13212 2 1PX 0.02163 0.04551 0.10248 0.01690 0.03357 3 1PY 0.09553 -0.03651 0.08039 0.07727 0.08133 4 1PZ 0.06745 -0.05285 -0.03828 -0.07467 -0.09730 5 2 C 1S 0.38147 -0.14179 0.27381 0.15704 0.11323 6 1PX 0.02215 0.11450 0.17320 -0.00563 -0.08861 7 1PY -0.05828 0.01361 -0.09792 0.14812 0.09753 8 1PZ 0.05815 -0.02255 -0.01004 0.01575 -0.01460 9 3 C 1S 0.24451 -0.21575 -0.12464 0.29725 0.36075 10 1PX 0.04030 0.00367 0.08560 0.03274 -0.01055 11 1PY -0.07311 0.05221 -0.01782 0.01051 0.00679 12 1PZ 0.03795 -0.03898 -0.07248 0.01552 0.02411 13 4 C 1S 0.22870 -0.24019 -0.32079 0.13071 0.20680 14 1PX 0.03562 -0.01756 0.02286 0.03204 0.02393 15 1PY -0.04434 0.04305 0.04098 0.08228 0.09605 16 1PZ -0.04119 0.03397 -0.00782 -0.06725 -0.08534 17 5 C 1S 0.22969 -0.24033 -0.30458 -0.16941 -0.17803 18 1PX 0.05511 -0.03802 0.00587 -0.04311 -0.05208 19 1PY 0.01890 -0.02464 -0.05575 0.09250 0.12648 20 1PZ -0.04112 0.03286 -0.00277 0.00410 -0.00226 21 6 C 1S 0.25915 -0.20311 -0.08107 -0.30875 -0.34846 22 1PX -0.00469 0.03772 0.08659 0.01840 0.02979 23 1PY 0.07228 -0.05216 -0.01745 0.00038 0.00594 24 1PZ -0.04919 0.02272 -0.06427 0.01609 0.00347 25 7 C 1S 0.26695 0.20908 0.25721 -0.20061 0.16017 26 1PX -0.04109 0.07939 -0.12632 -0.07040 0.08525 27 1PY 0.07362 0.03497 0.08802 0.09090 -0.06637 28 1PZ 0.03947 0.05795 -0.02687 -0.02573 0.01913 29 8 C 1S 0.35686 0.16210 0.34606 0.15986 -0.05745 30 1PX -0.04969 0.13359 -0.10212 -0.02445 -0.04509 31 1PY -0.05689 -0.00008 -0.11471 0.16811 -0.08463 32 1PZ 0.00305 0.03229 -0.06969 0.04260 -0.04962 33 9 C 1S 0.20488 0.26728 -0.04593 0.36071 -0.29225 34 1PX -0.01219 0.06539 -0.10628 -0.01142 -0.04226 35 1PY -0.06472 -0.06313 -0.03610 0.00751 -0.01110 36 1PZ -0.01657 0.00379 -0.05837 -0.00920 -0.01129 37 10 C 1S 0.16459 0.33809 -0.26452 0.17364 -0.20760 38 1PX -0.04250 -0.05053 -0.01595 -0.07701 0.06354 39 1PY -0.03209 -0.06276 0.03989 0.08522 -0.08154 40 1PZ -0.00762 -0.00197 -0.02962 -0.02075 0.01506 41 11 C 1S 0.16372 0.34488 -0.27519 -0.13786 0.11678 42 1PX -0.03028 -0.03522 -0.01567 0.00857 -0.00757 43 1PY 0.01352 0.03021 -0.04051 0.11438 -0.12616 44 1PZ -0.03895 -0.06708 0.01180 0.03737 -0.03684 45 12 C 1S 0.17312 0.30430 -0.08821 -0.33725 0.32722 46 1PX -0.03526 -0.00942 -0.08041 0.02031 -0.00640 47 1PY 0.04908 0.07776 -0.02375 0.00857 -0.01338 48 1PZ 0.00144 0.02492 -0.07181 0.00603 -0.00523 49 13 H 1S 0.08808 -0.07257 -0.05152 0.14818 0.16339 50 14 H 1S 0.09844 -0.09567 -0.13365 0.06377 0.08618 51 15 H 1S 0.08252 -0.09122 -0.13834 -0.07845 -0.08710 52 16 H 1S 0.08694 -0.07355 -0.04134 -0.14321 -0.16575 53 17 H 1S 0.07621 0.09616 -0.01778 0.17011 -0.13165 54 18 H 1S 0.06777 0.14092 -0.11023 0.06710 -0.08301 55 19 H 1S 0.05667 0.13166 -0.12696 -0.06689 0.05935 56 20 H 1S 0.06475 0.11174 -0.03583 -0.15808 0.15247 57 21 H 1S 0.09294 -0.09013 -0.05936 0.11569 0.15695 58 22 H 1S 0.08042 -0.09273 -0.14875 0.06078 0.10161 59 23 H 1S 0.09367 -0.10140 -0.13245 -0.07537 -0.07874 60 24 H 1S 0.11550 -0.07129 -0.02278 -0.12848 -0.14101 61 25 H 1S 0.06411 0.12204 -0.04422 -0.14699 0.14779 62 26 H 1S 0.07120 0.14141 -0.11315 -0.05371 0.04309 63 27 H 1S 0.05787 0.12786 -0.12160 0.08465 -0.10306 64 28 H 1S 0.08684 0.09778 -0.02643 0.16451 -0.12448 65 29 H 1S 0.10129 -0.06593 0.04901 -0.06932 -0.05230 66 30 H 1S 0.10271 0.05718 0.12555 -0.10044 0.07263 6 7 8 9 10 O O O O O Eigenvalues -- -0.88205 -0.80673 -0.77956 -0.73987 -0.73154 1 1 C 1S 0.30937 0.00788 0.18856 0.36231 -0.07228 2 1PX -0.04082 -0.08669 -0.01259 -0.05828 -0.02317 3 1PY 0.05442 -0.10753 -0.05382 0.07231 0.14894 4 1PZ 0.00541 0.08317 -0.05204 -0.12406 -0.11655 5 2 C 1S 0.22365 -0.10224 -0.14768 0.09036 0.20781 6 1PX -0.15951 -0.15535 -0.13270 -0.06656 -0.09147 7 1PY -0.06089 0.12505 -0.13372 -0.21645 0.06359 8 1PZ -0.02095 0.01141 -0.05476 -0.01051 -0.07232 9 3 C 1S 0.16983 0.24008 0.03690 -0.26399 0.08927 10 1PX 0.06774 0.00488 -0.11411 0.00538 0.11326 11 1PY -0.05230 0.05590 0.00725 -0.14488 -0.08630 12 1PZ -0.09357 -0.06464 0.02982 0.07337 -0.19949 13 4 C 1S -0.26129 -0.17145 0.12323 0.15088 -0.32693 14 1PX 0.06804 0.06650 -0.02462 -0.04728 -0.01981 15 1PY 0.05396 0.06606 0.06359 -0.04994 -0.22639 16 1PZ -0.11177 -0.11852 -0.02386 0.09974 -0.06057 17 5 C 1S -0.28667 -0.14836 -0.12336 -0.01239 0.36552 18 1PX 0.06647 0.08834 0.00168 -0.06060 -0.15166 19 1PY -0.08518 -0.12621 0.06619 0.16087 -0.12225 20 1PZ -0.06552 -0.04687 -0.04270 -0.04031 0.03970 21 6 C 1S 0.10482 0.25483 -0.03448 -0.24102 -0.21258 22 1PX 0.07075 0.02461 0.04431 0.00561 -0.19576 23 1PY -0.01402 -0.07636 -0.01057 0.10621 0.09445 24 1PZ -0.11896 -0.00527 -0.10411 -0.19974 0.05991 25 7 C 1S -0.27594 -0.03129 0.29657 -0.20389 -0.00085 26 1PX -0.04043 0.17002 0.02294 0.04546 0.06487 27 1PY -0.04660 -0.13126 -0.10321 -0.10842 -0.06703 28 1PZ -0.01000 0.04964 -0.08497 0.02435 -0.03503 29 8 C 1S -0.21792 -0.12518 -0.21087 -0.13291 -0.06689 30 1PX -0.13970 0.10682 0.12841 -0.05865 -0.07612 31 1PY 0.01335 0.17162 -0.18345 0.12657 0.02488 32 1PZ -0.01295 0.09638 -0.06127 0.06085 -0.05644 33 9 C 1S -0.16936 0.29257 -0.07145 0.20693 -0.02660 34 1PX 0.08097 -0.05281 0.23816 -0.03842 0.07238 35 1PY 0.03206 0.08385 0.04254 0.11731 0.04661 36 1PZ 0.05713 -0.00580 0.05078 0.03668 -0.00470 37 10 C 1S 0.19387 -0.15126 0.33713 -0.10154 0.12216 38 1PX 0.09547 -0.13433 0.05668 -0.09060 0.04843 39 1PY -0.06271 0.09951 0.14443 0.06066 0.07626 40 1PZ 0.06842 -0.07665 -0.05094 -0.01940 -0.03958 41 11 C 1S 0.27813 -0.22051 -0.28974 -0.03097 -0.12560 42 1PX 0.05870 -0.06609 -0.00749 -0.01458 0.01613 43 1PY 0.05806 -0.12278 0.17328 -0.11932 0.02463 44 1PZ 0.04568 -0.08164 -0.08570 -0.02059 -0.07575 45 12 C 1S -0.08997 0.27981 -0.03308 0.17103 0.10338 46 1PX 0.10571 -0.01869 -0.13767 0.08654 0.01373 47 1PY 0.02082 -0.10078 -0.01539 -0.10338 -0.05760 48 1PZ 0.10988 -0.07014 -0.20065 0.03920 -0.08048 49 13 H 1S 0.05875 0.14365 0.00035 -0.19991 0.01265 50 14 H 1S -0.12907 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0.10845 0.00547 0.03030 56 57 58 59 60 V V V V V Eigenvalues -- 0.23092 0.23675 0.23873 0.24055 0.24077 1 1 C 1S -0.26848 0.08293 -0.00913 -0.08370 0.04274 2 1PX -0.01889 -0.04379 0.02493 0.00564 -0.05261 3 1PY -0.21602 -0.04336 0.04193 0.01669 -0.07966 4 1PZ -0.01443 -0.01423 0.00167 0.06365 -0.05041 5 2 C 1S 0.15152 -0.02968 0.00697 0.03842 0.06707 6 1PX -0.18315 -0.02372 0.00488 0.09563 -0.01981 7 1PY -0.26672 0.00350 0.05300 -0.05582 0.00161 8 1PZ -0.01329 -0.02391 0.01107 0.01125 -0.02022 9 3 C 1S -0.06839 -0.09329 -0.19130 0.16784 -0.10755 10 1PX 0.22767 0.07412 0.03045 -0.05942 0.03452 11 1PY 0.27145 -0.00710 -0.09474 0.00634 0.02249 12 1PZ 0.14046 0.11352 0.04777 -0.06649 0.14711 13 4 C 1S 0.09832 -0.19378 0.11606 -0.17942 -0.36962 14 1PX -0.16084 -0.04363 -0.02809 0.08594 -0.04100 15 1PY -0.02981 -0.08280 0.04934 -0.00057 -0.16071 16 1PZ -0.05596 -0.13250 0.01775 -0.04108 -0.22795 17 5 C 1S -0.02840 0.00810 -0.14492 0.41792 -0.00486 18 1PX -0.06278 0.05150 0.07841 -0.23258 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1PX -0.00193 -0.04063 -0.01701 -0.02269 0.01359 11 1PY 0.00619 0.12513 0.06187 0.00467 -0.06725 12 1PZ -0.01247 -0.06448 -0.02077 -0.03856 0.08526 13 4 C 1S 0.16118 -0.08870 -0.17401 0.02024 -0.07491 14 1PX 0.00352 -0.07770 0.02320 -0.02024 0.02462 15 1PY 0.06676 -0.12853 -0.08856 -0.00320 -0.00211 16 1PZ 0.06554 0.00517 -0.04001 0.02125 -0.08907 17 5 C 1S 0.03474 -0.29681 -0.10854 -0.01854 0.04369 18 1PX -0.02055 0.19628 0.00129 0.04019 -0.05787 19 1PY -0.06489 0.06168 0.11091 -0.02068 0.04100 20 1PZ -0.00906 -0.03684 -0.02625 -0.00081 0.01286 21 6 C 1S -0.12067 -0.11223 0.39619 -0.15641 0.21312 22 1PX 0.00254 -0.09105 0.04267 -0.04420 0.09654 23 1PY 0.08039 0.06744 -0.17935 0.05454 -0.05965 24 1PZ -0.02764 -0.02456 0.07031 -0.03027 0.11657 25 7 C 1S 0.11342 -0.02403 0.00905 -0.16934 -0.13305 26 1PX 0.00655 0.02180 0.02497 0.05883 0.12778 27 1PY -0.21177 -0.00214 0.00525 0.13756 -0.09134 28 1PZ -0.18874 0.01858 0.04256 0.21514 0.05642 29 8 C 1S 0.08980 -0.04875 0.00551 -0.09200 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0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 15 H 1S 0.87503 52 16 H 1S 0.00000 0.87459 53 17 H 1S 0.00000 0.00000 0.85939 54 18 H 1S 0.00000 0.00000 0.00000 0.86690 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.87828 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 20 H 1S 0.85970 57 21 H 1S 0.00000 0.85809 58 22 H 1S 0.00000 0.00000 0.87683 59 23 H 1S 0.00000 0.00000 0.00000 0.87095 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.85553 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 25 H 1S 0.86124 62 26 H 1S 0.00000 0.86767 63 27 H 1S 0.00000 0.00000 0.87748 64 28 H 1S 0.00000 0.00000 0.00000 0.85936 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.87417 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.85322 Gross orbital populations: 1 1 1 C 1S 1.13443 2 1PX 1.03596 3 1PY 1.02172 4 1PZ 0.99629 5 2 C 1S 1.09637 6 1PX 0.95136 7 1PY 0.97452 8 1PZ 1.04591 9 3 C 1S 1.08294 10 1PX 1.05485 11 1PY 1.07573 12 1PZ 1.03146 13 4 C 1S 1.09377 14 1PX 1.11244 15 1PY 1.00915 16 1PZ 1.02879 17 5 C 1S 1.09510 18 1PX 1.05603 19 1PY 0.98844 20 1PZ 1.11549 21 6 C 1S 1.08720 22 1PX 1.05451 23 1PY 1.07072 24 1PZ 1.02325 25 7 C 1S 1.12851 26 1PX 0.95549 27 1PY 0.98226 28 1PZ 1.05885 29 8 C 1S 1.09117 30 1PX 0.96193 31 1PY 0.95425 32 1PZ 0.99362 33 9 C 1S 1.08140 34 1PX 1.01186 35 1PY 1.05679 36 1PZ 1.11665 37 10 C 1S 1.08600 38 1PX 1.01821 39 1PY 1.01722 40 1PZ 1.12356 41 11 C 1S 1.08596 42 1PX 1.11887 43 1PY 0.98536 44 1PZ 1.05258 45 12 C 1S 1.08415 46 1PX 1.05960 47 1PY 1.06760 48 1PZ 1.06581 49 13 H 1S 0.86702 50 14 H 1S 0.87038 51 15 H 1S 0.87503 52 16 H 1S 0.87459 53 17 H 1S 0.85939 54 18 H 1S 0.86690 55 19 H 1S 0.87828 56 20 H 1S 0.85970 57 21 H 1S 0.85809 58 22 H 1S 0.87683 59 23 H 1S 0.87095 60 24 H 1S 0.85553 61 25 H 1S 0.86124 62 26 H 1S 0.86767 63 27 H 1S 0.87748 64 28 H 1S 0.85936 65 29 H 1S 0.87417 66 30 H 1S 0.85322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.188402 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.068167 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.244981 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.244143 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.255056 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.235677 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 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 C 4.125116 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.000973 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.266703 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.244994 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.242781 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.277158 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867019 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870384 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.875034 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.874588 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859391 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866904 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.878283 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859705 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.858094 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.876832 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870953 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855534 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 0.861236 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.867671 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.877478 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.859359 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.874165 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853220 Mulliken charges: 1 1 C -0.188402 2 C -0.068167 3 C -0.244981 4 C -0.244143 5 C -0.255056 6 C -0.235677 7 C -0.125116 8 C -0.000973 9 C -0.266703 10 C -0.244994 11 C -0.242781 12 C -0.277158 13 H 0.132981 14 H 0.129616 15 H 0.124966 16 H 0.125412 17 H 0.140609 18 H 0.133096 19 H 0.121717 20 H 0.140295 21 H 0.141906 22 H 0.123168 23 H 0.129047 24 H 0.144466 25 H 0.138764 26 H 0.132329 27 H 0.122522 28 H 0.140641 29 H 0.125835 30 H 0.146780 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062567 2 C -0.068167 3 C 0.029907 4 C 0.008640 5 C -0.001043 6 C 0.034202 7 C 0.021664 8 C -0.000973 9 C 0.014547 10 C 0.010623 11 C 0.011265 12 C 0.001902 APT charges: 1 1 C -0.070966 2 C -0.181681 3 C -0.192621 4 C -0.233821 5 C -0.269202 6 C -0.190919 7 C 0.028913 8 C 0.035743 9 C -0.287278 10 C -0.218790 11 C -0.215993 12 C -0.349185 13 H 0.118815 14 H 0.109161 15 H 0.108908 16 H 0.114303 17 H 0.135049 18 H 0.125583 19 H 0.116009 20 H 0.134733 21 H 0.138712 22 H 0.120111 23 H 0.128453 24 H 0.100265 25 H 0.132345 26 H 0.111699 27 H 0.115101 28 H 0.121134 29 H 0.121569 30 H 0.093696 Sum of APT charges = -0.00015 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.050603 2 C -0.181681 3 C 0.064906 4 C -0.004549 5 C -0.031841 6 C 0.023649 7 C 0.122609 8 C 0.035743 9 C -0.031095 10 C 0.021894 11 C 0.011715 12 C -0.082107 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0219 Y= 0.1131 Z= 1.0569 Tot= 1.0631 N-N= 4.162499061781D+02 E-N=-7.487038454291D+02 KE=-4.355515269697D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.097837 -1.165990 2 O -1.060918 -1.128231 3 O -0.980796 -1.037799 4 O -0.961212 -1.028741 5 O -0.936156 -1.003991 6 O -0.882054 -0.943951 7 O -0.806734 -0.859453 8 O -0.779555 -0.832517 9 O -0.739871 -0.803293 10 O -0.731540 -0.793261 11 O -0.678632 -0.738455 12 O -0.624052 -0.675790 13 O -0.602428 -0.636575 14 O -0.567122 -0.614444 15 O -0.556586 -0.602407 16 O -0.549841 -0.584512 17 O -0.527928 -0.573031 18 O -0.524914 -0.577924 19 O -0.505084 -0.543270 20 O -0.497554 -0.524994 21 O -0.482025 -0.521129 22 O -0.468867 -0.498896 23 O -0.464367 -0.499423 24 O -0.458640 -0.491861 25 O -0.448711 -0.505586 26 O -0.433007 -0.489308 27 O -0.426147 -0.473644 28 O -0.418447 -0.484651 29 O -0.416091 -0.460821 30 O -0.404830 -0.456437 31 O -0.397731 -0.449276 32 O -0.329616 -0.411305 33 O -0.273078 -0.366610 34 V 0.005590 -0.330985 35 V 0.064634 -0.298897 36 V 0.150518 -0.223846 37 V 0.152075 -0.218807 38 V 0.152939 -0.221467 39 V 0.157163 -0.207142 40 V 0.160531 -0.229577 41 V 0.167991 -0.225773 42 V 0.174686 -0.229422 43 V 0.178823 -0.218353 44 V 0.185968 -0.242005 45 V 0.188575 -0.219727 46 V 0.200049 -0.246202 47 V 0.207858 -0.261101 48 V 0.212535 -0.265443 49 V 0.214289 -0.245142 50 V 0.215712 -0.267183 51 V 0.218927 -0.241982 52 V 0.223873 -0.253296 53 V 0.224920 -0.256154 54 V 0.226056 -0.249446 55 V 0.227113 -0.246670 56 V 0.230923 -0.242742 57 V 0.236746 -0.267066 58 V 0.238726 -0.274941 59 V 0.240550 -0.273435 60 V 0.240769 -0.262154 61 V 0.242246 -0.267083 62 V 0.242456 -0.269115 63 V 0.243361 -0.278278 64 V 0.245312 -0.259622 65 V 0.251042 -0.249746 66 V 0.253873 -0.242135 Total kinetic energy from orbitals=-4.355515269697D+01 Exact polarizability: 140.028 3.420 94.538 -2.338 0.615 66.159 Approx polarizability: 92.804 0.115 71.474 1.742 2.734 47.798 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 --- -480.1543 -2.0054 -1.0498 -0.8897 0.2080 1.0486 Low frequencies --- 2.0755 59.1433 91.6873 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 9.7260215 7.8767037 9.8871030 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 -- -480.1543 59.1432 91.6873 Red. masses -- 3.1832 2.7202 2.7381 Frc consts -- 0.4324 0.0056 0.0136 IR Inten -- 8.5882 0.1470 0.1667 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.09 0.04 0.00 0.01 0.01 -0.04 0.03 -0.09 2 6 0.04 0.08 0.04 0.01 0.01 0.06 0.00 0.02 -0.02 3 6 -0.02 -0.01 0.04 0.01 0.02 0.02 0.03 0.04 0.10 4 6 -0.01 0.00 0.01 -0.10 -0.02 -0.03 0.11 -0.05 0.11 5 6 -0.01 0.00 -0.02 -0.13 -0.03 -0.09 0.02 -0.06 -0.02 6 6 0.00 0.03 0.02 -0.10 -0.02 -0.02 -0.03 -0.08 -0.13 7 6 -0.17 -0.08 -0.01 0.00 -0.01 0.08 -0.01 -0.02 0.04 8 6 -0.05 0.10 -0.03 0.00 0.00 0.09 0.00 0.00 -0.03 9 6 0.02 0.03 -0.03 0.03 -0.02 0.09 0.03 0.04 -0.13 10 6 0.00 -0.01 -0.02 0.09 0.02 -0.15 0.02 0.02 -0.09 11 6 -0.05 -0.02 -0.02 0.19 0.05 -0.08 -0.06 0.08 0.07 12 6 -0.13 -0.03 0.02 0.01 -0.02 0.06 -0.08 -0.02 0.16 13 1 -0.06 0.01 0.02 0.02 0.01 0.08 0.05 0.03 0.15 14 1 -0.01 -0.01 0.02 -0.16 -0.05 0.03 0.20 -0.17 0.10 15 1 -0.04 -0.01 -0.03 -0.22 -0.06 -0.12 0.04 -0.14 -0.03 16 1 -0.01 0.02 -0.01 -0.10 -0.02 -0.06 -0.09 -0.07 -0.22 17 1 0.05 0.06 0.01 -0.11 0.04 0.16 0.06 -0.02 -0.22 18 1 0.01 -0.03 -0.01 -0.07 -0.02 -0.27 0.02 -0.11 -0.10 19 1 -0.04 -0.05 -0.05 0.24 0.07 -0.25 -0.08 0.06 0.12 20 1 -0.06 -0.03 0.05 -0.05 0.05 0.18 -0.19 0.06 0.28 21 1 0.01 -0.05 0.01 0.06 0.05 -0.04 -0.02 0.10 0.14 22 1 -0.02 -0.01 0.03 -0.11 -0.02 -0.09 0.16 0.01 0.23 23 1 0.01 0.00 -0.05 -0.08 -0.01 -0.18 -0.01 0.05 -0.03 24 1 -0.06 0.00 0.10 -0.15 -0.02 0.04 -0.01 -0.19 -0.13 25 1 -0.15 -0.01 -0.02 -0.06 -0.18 0.02 -0.06 -0.18 0.24 26 1 -0.02 0.02 0.01 0.34 0.10 0.03 -0.08 0.20 0.07 27 1 0.01 -0.03 -0.01 0.22 0.07 -0.26 0.05 0.09 -0.17 28 1 0.03 0.03 -0.01 0.13 -0.13 0.18 0.04 0.16 -0.16 29 1 0.61 -0.24 -0.08 0.04 0.04 -0.03 -0.06 0.10 -0.12 30 1 0.27 0.28 -0.37 0.00 0.01 0.07 0.02 -0.06 0.06 4 5 6 A A A Frequencies -- 115.9927 157.9727 225.8194 Red. masses -- 2.3673 2.2905 1.9717 Frc consts -- 0.0188 0.0337 0.0592 IR Inten -- 0.9905 0.7379 1.2300 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.07 0.03 -0.08 0.02 -0.01 0.00 0.02 2 6 -0.03 -0.01 -0.09 0.00 -0.06 0.00 -0.01 -0.01 -0.04 3 6 -0.03 -0.01 -0.08 0.05 -0.01 0.01 0.07 0.07 0.07 4 6 0.11 0.04 -0.01 0.17 0.05 0.07 0.01 -0.02 0.03 5 6 0.12 0.05 0.05 -0.09 0.07 -0.07 -0.03 -0.04 -0.11 6 6 0.06 0.01 -0.05 -0.13 -0.03 0.00 0.13 0.09 0.09 7 6 -0.02 0.01 0.00 0.00 -0.05 0.01 0.02 -0.02 -0.04 8 6 -0.04 0.00 0.01 -0.02 -0.05 0.01 0.00 -0.03 -0.06 9 6 -0.11 -0.05 0.17 -0.07 -0.02 0.01 -0.07 -0.04 0.02 10 6 -0.06 0.01 -0.03 -0.06 0.06 0.04 -0.05 -0.01 -0.04 11 6 0.04 0.01 -0.02 0.03 0.04 -0.03 -0.05 0.01 0.01 12 6 -0.08 -0.03 0.07 0.08 0.04 -0.06 -0.02 -0.02 0.02 13 1 -0.05 -0.01 -0.16 0.08 -0.02 -0.07 0.19 0.04 0.21 14 1 0.19 0.06 -0.09 0.36 -0.15 0.01 -0.01 -0.10 0.09 15 1 0.23 0.08 0.08 -0.25 0.00 -0.12 -0.28 -0.13 -0.18 16 1 0.02 0.02 -0.04 -0.22 -0.01 -0.01 0.34 0.06 0.26 17 1 -0.25 0.09 0.35 -0.10 -0.02 0.01 -0.13 0.02 0.10 18 1 -0.19 0.01 -0.12 -0.03 0.15 0.06 -0.10 -0.04 -0.08 19 1 0.09 0.04 -0.16 0.04 0.09 -0.04 -0.05 0.03 0.04 20 1 -0.20 0.04 0.17 0.22 -0.01 -0.10 -0.07 0.00 0.05 21 1 -0.08 -0.08 -0.01 -0.02 -0.03 0.08 0.06 0.25 0.05 22 1 0.13 0.05 0.07 0.29 0.24 0.25 0.02 -0.01 0.03 23 1 0.06 0.05 0.16 -0.05 0.23 -0.22 0.12 -0.03 -0.35 24 1 0.11 -0.04 -0.09 -0.16 -0.09 0.06 0.10 0.37 0.06 25 1 -0.09 -0.21 0.10 0.07 0.18 -0.11 0.01 -0.07 0.07 26 1 0.17 0.01 0.07 0.04 -0.04 -0.03 -0.07 0.03 0.00 27 1 0.03 0.02 -0.10 -0.13 0.05 0.09 -0.01 0.02 -0.09 28 1 -0.07 -0.29 0.27 -0.10 -0.04 0.00 -0.07 -0.16 0.05 29 1 0.02 -0.06 -0.05 0.12 -0.12 -0.03 -0.07 -0.06 0.10 30 1 0.05 0.06 -0.05 0.03 -0.04 0.00 0.01 -0.05 -0.01 7 8 9 A A A Frequencies -- 250.7289 255.3203 315.0041 Red. masses -- 1.7077 1.9314 2.8653 Frc consts -- 0.0633 0.0742 0.1675 IR Inten -- 0.7407 0.4671 0.8690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.03 -0.04 -0.03 0.00 0.05 -0.08 2 6 -0.01 0.00 -0.02 0.02 -0.03 0.02 -0.06 0.07 -0.06 3 6 0.04 0.04 0.03 0.14 0.08 0.07 -0.07 0.05 -0.02 4 6 -0.03 0.00 0.00 -0.07 0.04 -0.04 0.01 0.00 0.00 5 6 0.02 0.00 0.01 0.06 0.03 0.06 0.07 -0.02 -0.04 6 6 0.02 0.01 -0.01 -0.04 -0.04 -0.04 0.10 0.06 -0.06 7 6 -0.03 -0.04 0.01 -0.01 -0.07 0.00 -0.16 -0.12 0.23 8 6 -0.01 -0.03 -0.03 0.00 -0.06 0.01 -0.08 -0.05 0.10 9 6 -0.02 0.00 -0.08 -0.07 -0.03 0.02 0.00 -0.03 -0.02 10 6 -0.06 0.06 0.13 -0.05 0.03 -0.05 0.01 -0.03 -0.02 11 6 0.12 0.00 -0.07 -0.06 0.05 0.00 0.04 -0.01 0.02 12 6 -0.05 -0.04 0.03 0.05 0.01 -0.02 0.07 0.02 -0.02 13 1 0.10 0.02 0.11 0.32 0.04 0.23 -0.09 0.06 0.00 14 1 -0.09 0.04 0.04 -0.28 0.18 0.07 0.04 -0.01 -0.02 15 1 0.05 0.00 0.02 0.23 0.11 0.11 0.06 -0.06 -0.05 16 1 0.03 0.01 0.00 -0.16 -0.02 -0.10 0.20 0.04 -0.01 17 1 0.07 -0.07 -0.18 -0.15 0.00 0.06 0.02 -0.11 -0.13 18 1 0.10 0.29 0.26 -0.09 0.00 -0.08 0.00 -0.04 -0.03 19 1 0.23 0.05 -0.34 -0.08 0.07 0.10 0.04 0.01 0.03 20 1 -0.13 0.04 0.16 0.17 -0.03 -0.05 0.47 -0.13 -0.16 21 1 0.05 0.15 0.01 0.19 0.32 -0.03 -0.09 0.05 0.01 22 1 -0.06 -0.04 -0.07 -0.17 -0.09 -0.25 0.00 -0.04 0.07 23 1 0.01 -0.03 0.04 -0.03 -0.02 0.23 0.09 -0.04 -0.06 24 1 0.03 0.02 -0.03 -0.01 -0.18 -0.04 0.12 0.14 -0.09 25 1 -0.09 -0.21 0.02 0.06 0.14 -0.04 -0.03 0.41 -0.24 26 1 0.36 -0.11 0.09 -0.14 0.06 -0.05 0.03 -0.03 0.01 27 1 -0.28 -0.01 0.32 -0.01 0.06 -0.09 0.01 0.00 -0.04 28 1 -0.12 0.13 -0.17 -0.06 -0.11 0.05 0.04 0.10 -0.04 29 1 -0.02 -0.01 -0.01 0.09 -0.04 -0.07 0.10 -0.04 -0.09 30 1 -0.01 -0.06 0.01 0.05 -0.04 -0.04 -0.17 -0.19 0.27 10 11 12 A A A Frequencies -- 376.1574 415.7603 449.9500 Red. masses -- 3.5761 3.0192 3.3185 Frc consts -- 0.2981 0.3075 0.3958 IR Inten -- 1.8539 7.1454 5.5618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.07 0.02 -0.12 -0.15 0.03 0.12 -0.01 2 6 -0.03 -0.08 0.08 -0.07 -0.09 0.04 0.12 0.08 0.13 3 6 0.11 0.07 -0.09 -0.04 -0.04 0.07 -0.02 -0.07 0.00 4 6 0.10 -0.02 -0.11 -0.07 0.10 0.08 -0.01 0.02 0.03 5 6 0.08 -0.03 -0.08 0.01 0.08 -0.02 0.00 0.01 -0.02 6 6 0.06 -0.14 0.07 0.03 0.10 -0.07 0.03 0.06 -0.04 7 6 -0.06 0.11 0.05 0.13 0.09 -0.05 0.05 -0.11 0.02 8 6 -0.06 0.05 0.22 -0.09 -0.05 0.17 0.12 -0.09 0.11 9 6 -0.01 0.14 0.02 -0.02 0.01 -0.03 -0.07 0.07 0.02 10 6 -0.03 0.00 -0.02 -0.03 -0.06 -0.02 -0.09 0.09 -0.02 11 6 -0.06 -0.03 -0.08 0.03 -0.03 0.03 -0.12 0.02 -0.14 12 6 -0.09 -0.03 -0.06 0.06 -0.01 0.01 0.04 -0.18 -0.03 13 1 0.28 0.02 0.00 0.01 -0.06 -0.02 -0.28 0.00 -0.20 14 1 0.11 -0.04 -0.11 -0.14 0.16 0.10 -0.02 0.03 0.02 15 1 -0.04 0.04 -0.10 0.01 -0.02 -0.04 -0.01 -0.04 -0.03 16 1 0.01 -0.12 0.06 0.07 0.10 0.12 0.07 0.05 -0.08 17 1 0.08 -0.02 -0.20 0.08 -0.17 -0.30 -0.17 0.00 -0.08 18 1 -0.05 0.00 -0.04 -0.06 -0.12 -0.06 -0.08 0.20 0.00 19 1 -0.07 -0.05 -0.09 0.05 0.01 0.03 -0.15 0.10 0.01 20 1 -0.17 -0.01 -0.05 -0.11 0.02 0.00 0.00 -0.11 0.12 21 1 0.14 0.24 -0.14 -0.07 -0.07 0.10 0.02 -0.41 0.00 22 1 0.10 -0.03 -0.09 -0.10 0.05 0.01 -0.02 0.02 0.01 23 1 0.13 -0.02 -0.17 0.03 0.10 -0.07 0.02 0.02 -0.05 24 1 0.06 -0.17 0.07 0.06 0.24 -0.14 0.02 0.06 -0.03 25 1 -0.13 -0.11 -0.07 0.10 -0.12 0.09 0.04 -0.32 0.03 26 1 -0.06 -0.03 -0.08 0.04 -0.05 0.03 -0.25 0.03 -0.22 27 1 0.05 -0.07 0.00 0.02 -0.02 -0.09 -0.10 -0.02 0.08 28 1 0.07 0.42 -0.04 0.05 0.34 -0.11 -0.10 0.13 -0.02 29 1 -0.13 -0.01 0.11 0.16 -0.22 -0.17 -0.04 0.26 -0.04 30 1 -0.16 0.18 0.03 0.23 0.25 -0.18 -0.04 -0.06 0.01 13 14 15 A A A Frequencies -- 475.7234 495.1271 544.8075 Red. masses -- 3.3342 2.8568 2.6545 Frc consts -- 0.4446 0.4126 0.4642 IR Inten -- 1.5368 10.5408 0.5123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 -0.08 0.02 0.03 0.08 0.03 0.09 0.06 2 6 -0.01 -0.08 0.03 -0.07 0.04 0.14 -0.05 0.10 0.00 3 6 0.02 -0.05 0.01 -0.10 0.07 0.00 -0.05 0.13 -0.08 4 6 0.00 0.02 0.01 -0.04 0.13 0.02 0.04 -0.08 -0.08 5 6 0.01 0.02 -0.01 0.14 0.05 -0.13 -0.05 -0.06 0.05 6 6 0.02 0.04 -0.02 0.08 -0.15 0.02 -0.02 0.02 0.03 7 6 -0.12 -0.07 -0.08 0.01 -0.03 -0.07 0.06 -0.03 -0.12 8 6 -0.01 -0.07 0.08 -0.03 -0.06 -0.05 -0.07 -0.13 0.12 9 6 0.13 -0.11 0.06 -0.01 -0.10 -0.03 -0.01 -0.12 -0.01 10 6 0.21 0.15 0.06 0.01 -0.01 0.00 0.01 0.01 0.00 11 6 -0.06 0.12 -0.06 0.02 0.02 0.04 0.01 0.04 0.02 12 6 -0.12 0.08 -0.03 0.01 0.04 0.02 0.04 0.02 0.00 13 1 0.04 -0.06 -0.05 -0.18 0.08 -0.17 -0.05 0.13 0.09 14 1 -0.03 0.04 0.02 -0.14 0.23 0.04 0.27 -0.24 -0.17 15 1 -0.01 -0.01 -0.02 -0.11 -0.04 -0.21 0.09 0.08 0.11 16 1 0.11 0.03 0.14 -0.17 -0.10 -0.14 0.05 -0.01 -0.04 17 1 -0.02 -0.09 0.08 -0.04 -0.08 -0.01 -0.04 -0.26 -0.22 18 1 0.35 0.31 0.19 0.03 -0.01 0.02 0.03 0.03 0.01 19 1 -0.17 -0.11 0.10 0.03 0.01 0.02 -0.01 0.03 0.08 20 1 -0.11 0.13 0.10 -0.04 0.06 0.04 -0.06 0.07 0.07 21 1 0.02 -0.08 0.01 -0.10 -0.11 0.03 -0.01 0.24 -0.12 22 1 -0.01 0.02 -0.03 -0.14 -0.05 0.01 0.14 0.03 0.17 23 1 0.02 0.02 -0.04 0.26 0.12 -0.39 -0.12 -0.13 0.22 24 1 0.07 0.19 -0.11 0.07 -0.43 0.08 -0.06 0.03 0.08 25 1 -0.12 0.01 0.00 0.04 0.01 0.07 0.10 -0.08 0.11 26 1 -0.22 0.25 -0.14 0.04 0.02 0.06 -0.04 0.05 -0.01 27 1 0.04 0.08 0.22 -0.06 0.05 -0.01 -0.05 0.06 -0.01 28 1 0.19 -0.19 0.13 -0.02 -0.15 -0.02 0.03 0.08 -0.06 29 1 -0.11 -0.05 -0.05 -0.07 0.11 0.09 0.16 -0.01 0.01 30 1 -0.09 -0.02 -0.11 0.01 -0.08 -0.03 0.26 0.19 -0.30 16 17 18 A A A Frequencies -- 599.1316 666.3959 740.1319 Red. masses -- 2.2048 2.6151 1.2406 Frc consts -- 0.4663 0.6842 0.4004 IR Inten -- 20.2029 14.7734 17.5444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 0.02 -0.09 -0.06 0.08 0.00 0.01 2 6 0.07 -0.01 0.16 -0.09 -0.04 0.28 0.00 0.01 0.00 3 6 0.07 -0.04 -0.01 -0.05 0.09 -0.03 0.00 0.00 0.00 4 6 0.03 -0.02 -0.03 0.00 0.00 -0.06 -0.01 -0.01 0.00 5 6 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 -0.01 0.00 0.00 6 6 0.01 0.04 -0.03 0.01 0.01 -0.05 0.01 0.02 -0.01 7 6 -0.08 -0.06 -0.10 0.03 0.02 0.05 0.01 0.03 -0.05 8 6 0.05 -0.03 0.01 -0.01 0.06 -0.11 0.02 -0.03 0.02 9 6 -0.03 0.00 0.00 0.00 0.01 -0.05 -0.01 -0.02 0.02 10 6 -0.07 -0.04 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.02 11 6 0.03 0.01 0.10 0.01 -0.02 -0.02 -0.01 0.00 0.00 12 6 -0.09 0.12 0.01 0.05 -0.04 0.01 -0.02 0.07 -0.05 13 1 -0.04 -0.02 -0.12 0.03 0.07 0.01 0.00 0.00 0.02 14 1 0.05 -0.05 -0.02 0.25 -0.19 -0.16 0.01 -0.03 0.00 15 1 0.04 0.02 0.02 0.23 0.11 0.06 0.05 0.00 0.01 16 1 0.14 0.02 0.06 0.20 -0.01 0.16 -0.03 0.02 -0.07 17 1 0.02 -0.06 -0.09 -0.04 0.17 0.20 0.04 -0.08 -0.07 18 1 -0.18 -0.23 -0.12 0.10 0.08 0.07 -0.09 -0.10 -0.06 19 1 0.15 0.02 -0.24 -0.03 0.01 0.10 -0.01 -0.03 -0.02 20 1 0.07 0.03 -0.11 0.00 -0.02 0.04 -0.26 0.15 0.05 21 1 0.15 -0.23 -0.07 0.06 0.14 -0.14 0.00 0.00 0.00 22 1 0.06 0.03 -0.05 0.13 0.13 0.23 0.01 0.02 0.02 23 1 -0.04 -0.03 0.06 -0.12 -0.09 0.22 -0.03 -0.02 0.05 24 1 0.03 0.18 -0.08 0.03 0.28 -0.11 -0.04 -0.02 0.06 25 1 -0.04 0.34 -0.03 0.03 -0.11 0.02 -0.01 -0.16 0.05 26 1 0.32 -0.07 0.27 -0.09 0.00 -0.07 -0.01 -0.04 0.00 27 1 0.08 0.07 -0.19 -0.12 -0.05 0.10 0.09 0.03 -0.08 28 1 -0.07 0.10 -0.07 0.00 -0.26 0.06 -0.04 0.08 -0.04 29 1 -0.21 0.24 -0.02 0.04 0.01 -0.12 0.28 -0.13 -0.06 30 1 0.01 0.02 -0.16 -0.08 -0.14 0.18 -0.49 -0.50 0.44 19 20 21 A A A Frequencies -- 797.3040 817.3255 837.1701 Red. masses -- 1.6873 1.6122 1.6136 Frc consts -- 0.6320 0.6345 0.6663 IR Inten -- 10.0040 18.3156 9.7062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.07 -0.02 0.00 0.06 0.01 -0.03 2 6 0.00 0.03 0.03 -0.02 0.02 0.01 0.01 -0.02 0.04 3 6 0.09 0.03 -0.01 0.01 0.07 -0.01 0.02 -0.06 -0.01 4 6 0.10 -0.03 0.01 0.06 0.01 0.01 0.00 -0.04 -0.01 5 6 -0.01 -0.04 0.04 0.01 -0.04 0.00 0.00 0.02 0.04 6 6 -0.04 0.01 0.00 -0.05 -0.05 0.00 0.02 0.08 0.00 7 6 0.01 0.07 0.04 -0.05 -0.06 0.00 -0.06 0.01 0.05 8 6 -0.05 0.01 0.03 0.00 0.02 -0.08 -0.03 0.03 -0.02 9 6 -0.02 -0.06 -0.08 -0.01 0.02 0.07 -0.04 -0.06 0.00 10 6 -0.02 -0.05 -0.07 0.01 0.02 0.08 -0.02 -0.05 0.00 11 6 0.01 -0.02 0.00 0.06 0.02 -0.01 0.09 0.00 -0.01 12 6 -0.01 0.04 0.00 0.06 0.00 -0.04 0.04 0.07 -0.03 13 1 -0.14 0.07 -0.26 -0.13 0.09 -0.19 0.10 -0.08 0.12 14 1 -0.22 0.17 0.15 -0.13 0.12 0.08 0.04 -0.02 -0.05 15 1 -0.14 -0.09 0.00 -0.01 -0.02 0.00 -0.16 -0.05 -0.01 16 1 0.10 -0.02 0.01 0.17 -0.08 0.20 -0.18 0.10 -0.19 17 1 -0.16 0.03 0.07 0.22 -0.07 -0.08 0.07 -0.09 -0.07 18 1 0.19 0.13 0.13 -0.24 -0.15 -0.14 -0.05 0.03 -0.01 19 1 -0.02 -0.01 0.07 -0.03 0.00 0.22 -0.06 -0.04 0.38 20 1 -0.11 0.05 -0.02 -0.05 0.11 0.18 -0.16 0.19 0.18 21 1 0.02 -0.30 0.08 -0.06 -0.13 0.07 0.08 0.06 -0.09 22 1 -0.07 -0.21 -0.37 -0.06 -0.15 -0.16 0.03 0.02 -0.02 23 1 0.00 0.07 -0.06 -0.02 0.05 0.00 0.08 0.01 -0.10 24 1 -0.04 0.12 -0.01 -0.01 0.21 -0.08 0.03 -0.18 0.03 25 1 -0.02 0.00 0.01 -0.01 -0.26 -0.01 -0.08 -0.25 -0.05 26 1 -0.04 0.03 -0.02 -0.16 -0.03 -0.15 -0.25 0.02 -0.21 27 1 -0.32 -0.06 0.14 0.28 0.08 -0.16 -0.10 0.00 0.00 28 1 0.07 -0.24 0.06 -0.14 0.23 -0.10 -0.07 0.05 -0.06 29 1 0.24 -0.07 -0.11 0.16 -0.12 -0.09 -0.39 0.29 0.12 30 1 -0.04 0.03 0.08 0.10 0.05 -0.11 0.06 0.09 -0.05 22 23 24 A A A Frequencies -- 843.0296 893.7946 913.4652 Red. masses -- 1.6722 1.8181 2.4156 Frc consts -- 0.7002 0.8557 1.1876 IR Inten -- 20.5695 40.4059 12.5252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.06 0.13 -0.05 -0.03 -0.01 0.03 0.00 2 6 -0.02 0.00 0.06 -0.05 -0.02 0.01 0.03 0.00 -0.01 3 6 -0.04 0.02 -0.08 0.00 0.07 -0.04 0.07 0.01 -0.09 4 6 0.03 -0.06 0.00 0.06 -0.01 0.03 -0.13 0.15 0.07 5 6 0.04 -0.01 0.14 -0.05 -0.03 0.03 -0.10 -0.06 0.14 6 6 -0.03 0.07 0.02 -0.01 0.02 -0.01 0.09 -0.12 -0.04 7 6 0.02 -0.03 -0.03 0.06 0.05 0.00 0.00 0.02 0.02 8 6 0.02 -0.01 -0.01 -0.02 0.01 -0.05 0.02 0.01 -0.03 9 6 0.02 0.04 0.00 -0.01 -0.07 0.07 -0.03 -0.04 0.04 10 6 0.01 0.03 0.02 0.03 0.04 0.01 -0.01 -0.03 -0.03 11 6 -0.03 0.00 0.01 -0.04 0.02 -0.04 0.02 0.00 -0.03 12 6 0.00 -0.04 0.01 -0.04 -0.06 0.05 -0.04 0.02 0.03 13 1 0.04 0.01 0.14 -0.02 0.06 -0.19 0.20 -0.03 -0.22 14 1 0.02 0.13 -0.10 -0.14 0.11 0.11 0.13 -0.03 -0.07 15 1 -0.52 -0.20 -0.03 -0.03 -0.07 0.02 -0.24 -0.26 0.03 16 1 -0.20 0.10 -0.07 0.04 0.00 -0.10 0.30 -0.16 -0.11 17 1 0.01 0.07 0.05 0.15 -0.22 -0.18 0.09 -0.12 -0.10 18 1 -0.03 -0.06 -0.02 -0.08 0.09 -0.06 -0.03 0.14 -0.02 19 1 0.03 0.03 -0.13 -0.01 -0.03 -0.15 -0.04 -0.07 0.08 20 1 0.07 -0.07 -0.04 0.18 -0.18 -0.14 0.04 -0.01 -0.02 21 1 0.04 0.22 -0.16 -0.14 0.00 0.12 0.13 -0.02 -0.14 22 1 -0.04 -0.17 -0.04 -0.05 -0.13 -0.20 0.08 0.40 0.19 23 1 0.26 0.11 -0.37 -0.08 0.05 0.05 0.05 -0.02 -0.11 24 1 0.11 -0.16 -0.10 -0.11 0.06 0.10 0.10 0.00 -0.08 25 1 0.05 0.04 0.03 -0.01 0.21 -0.03 -0.06 0.11 -0.05 26 1 0.09 -0.03 0.07 0.04 0.12 0.02 -0.07 0.13 -0.06 27 1 0.11 0.02 -0.04 0.12 0.00 -0.02 -0.07 -0.08 0.06 28 1 0.01 -0.01 0.01 -0.06 0.20 -0.08 -0.06 0.13 -0.06 29 1 0.19 -0.11 -0.14 -0.45 0.27 0.19 0.24 -0.06 -0.13 30 1 -0.03 -0.08 0.02 -0.05 -0.10 0.12 0.05 0.03 0.00 25 26 27 A A A Frequencies -- 915.8056 933.5388 936.4483 Red. masses -- 1.8612 1.7290 2.0233 Frc consts -- 0.9197 0.8878 1.0454 IR Inten -- 6.5908 17.4562 2.3303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 0.01 -0.03 -0.01 -0.02 -0.01 -0.05 -0.05 2 6 0.01 0.01 0.05 -0.02 -0.02 0.01 -0.02 -0.02 -0.02 3 6 0.02 -0.04 0.07 0.08 0.04 0.03 0.05 0.11 0.02 4 6 0.00 -0.06 -0.06 -0.04 0.00 -0.01 -0.03 -0.01 -0.01 5 6 0.06 0.04 -0.05 -0.04 -0.02 0.01 -0.03 -0.03 0.01 6 6 -0.01 0.05 0.03 0.07 0.06 0.02 0.05 0.05 0.04 7 6 0.04 0.06 0.02 0.01 0.03 0.09 -0.02 -0.04 -0.10 8 6 0.01 0.03 -0.07 -0.03 0.02 -0.02 -0.01 -0.03 0.02 9 6 -0.04 -0.09 0.08 0.05 -0.08 -0.04 -0.05 0.13 -0.01 10 6 0.01 -0.02 -0.03 -0.01 0.04 0.07 0.04 0.03 -0.01 11 6 0.01 0.01 -0.06 -0.10 0.04 -0.02 0.12 -0.06 0.06 12 6 -0.06 -0.01 0.07 0.03 -0.01 -0.05 -0.03 -0.04 0.03 13 1 -0.12 0.00 0.14 -0.11 0.07 -0.23 -0.22 0.15 -0.29 14 1 0.07 -0.14 -0.04 0.03 -0.22 0.05 0.00 -0.21 0.07 15 1 0.05 0.16 -0.02 -0.03 0.04 0.02 -0.04 0.07 0.02 16 1 -0.22 0.09 0.03 -0.19 0.08 -0.23 -0.22 0.08 -0.16 17 1 0.20 -0.25 -0.20 0.06 -0.04 0.02 -0.17 0.16 0.07 18 1 -0.08 0.23 -0.06 -0.05 -0.26 -0.03 0.03 0.12 0.01 19 1 -0.05 -0.10 0.05 0.03 0.14 -0.28 -0.02 -0.18 0.32 20 1 0.14 -0.12 -0.10 -0.05 0.04 0.04 0.05 -0.10 -0.10 21 1 0.13 -0.14 -0.04 0.05 -0.28 0.07 -0.04 -0.27 0.13 22 1 0.04 -0.01 0.03 0.07 0.17 0.00 0.03 0.08 0.02 23 1 0.07 -0.08 -0.01 0.03 -0.21 0.03 0.03 -0.22 0.05 24 1 0.08 -0.13 -0.04 0.08 -0.30 0.04 0.07 -0.29 0.05 25 1 -0.07 0.25 -0.06 0.00 -0.17 -0.02 -0.02 0.11 -0.02 26 1 -0.07 0.22 -0.07 0.09 -0.21 0.07 -0.10 0.14 -0.06 27 1 -0.02 -0.09 0.07 0.15 0.18 -0.18 0.00 -0.03 0.06 28 1 -0.13 0.24 -0.11 -0.01 -0.18 -0.02 0.00 0.06 0.04 29 1 0.36 -0.24 -0.13 0.02 -0.15 0.03 -0.10 -0.17 0.10 30 1 0.04 0.02 0.05 0.09 0.18 -0.04 -0.10 -0.14 0.00 28 29 30 A A A Frequencies -- 960.3356 994.1164 1022.6488 Red. masses -- 2.0971 1.6287 2.2216 Frc consts -- 1.1395 0.9483 1.3689 IR Inten -- 13.3629 7.2791 5.9303 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.04 0.06 -0.06 -0.05 0.00 0.03 -0.03 2 6 -0.01 0.00 0.03 0.05 0.04 -0.06 -0.04 0.02 0.01 3 6 0.00 -0.09 -0.01 0.01 0.05 0.07 -0.05 -0.08 0.12 4 6 0.02 0.01 0.01 -0.05 -0.01 -0.06 0.09 0.01 -0.13 5 6 -0.01 0.01 -0.01 0.03 0.03 0.06 -0.12 0.06 0.07 6 6 0.02 0.00 -0.03 -0.05 -0.09 0.02 0.11 -0.09 -0.01 7 6 0.00 0.07 0.01 0.02 0.04 0.02 -0.03 -0.01 -0.06 8 6 -0.02 0.00 0.00 0.01 0.01 0.02 -0.05 0.02 0.00 9 6 -0.05 -0.04 -0.08 -0.01 -0.05 -0.02 0.02 0.01 0.02 10 6 0.05 0.15 0.07 0.00 0.04 0.01 -0.01 -0.01 -0.01 11 6 0.09 -0.05 0.08 0.01 -0.01 0.02 0.00 0.03 0.02 12 6 -0.06 -0.12 -0.03 -0.02 -0.02 -0.02 0.03 -0.05 0.01 13 1 0.20 -0.12 0.10 -0.41 0.16 0.15 0.00 -0.06 0.17 14 1 -0.02 0.08 0.00 0.11 -0.06 -0.13 -0.07 0.00 0.04 15 1 0.07 -0.05 -0.01 -0.24 0.14 0.01 -0.31 0.42 0.05 16 1 0.11 -0.02 -0.11 -0.01 -0.05 0.46 0.21 -0.10 -0.16 17 1 -0.26 -0.04 -0.07 -0.10 -0.07 -0.07 0.10 0.02 0.04 18 1 -0.09 -0.13 -0.07 0.00 -0.04 0.00 0.05 0.01 0.03 19 1 -0.02 -0.17 0.21 0.00 -0.02 0.02 0.04 0.19 0.03 20 1 -0.04 -0.22 -0.29 -0.07 -0.04 -0.09 0.10 -0.04 0.04 21 1 0.03 0.10 -0.05 0.20 -0.19 -0.11 -0.14 0.04 0.18 22 1 0.02 0.03 -0.08 0.02 0.05 0.15 0.14 0.26 -0.45 23 1 -0.04 0.08 0.01 0.13 0.02 -0.13 0.01 -0.05 -0.03 24 1 -0.05 0.06 0.05 0.12 0.13 -0.22 0.09 -0.07 -0.02 25 1 -0.12 0.04 -0.15 -0.05 -0.02 -0.05 0.07 -0.02 0.05 26 1 -0.09 -0.01 -0.05 -0.02 -0.04 -0.01 0.02 -0.01 0.02 27 1 0.09 0.43 -0.28 -0.05 0.15 -0.08 -0.05 -0.01 0.02 28 1 -0.14 -0.19 -0.07 -0.01 -0.05 -0.01 0.09 0.06 0.04 29 1 0.17 0.02 -0.06 -0.19 0.22 -0.03 0.07 0.05 -0.09 30 1 -0.13 0.12 0.00 -0.10 0.00 0.08 -0.09 -0.09 0.02 31 32 33 A A A Frequencies -- 1035.3768 1057.3855 1063.3404 Red. masses -- 1.9269 1.7644 1.0682 Frc consts -- 1.2171 1.1623 0.7116 IR Inten -- 5.6640 0.5365 0.5717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.02 0.02 0.00 2 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 0.01 3 6 0.03 0.00 -0.04 -0.01 0.01 0.00 -0.01 0.00 -0.01 4 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.02 0.00 -0.01 5 6 0.03 -0.03 -0.02 0.00 0.00 0.00 0.01 -0.02 0.00 6 6 -0.03 0.02 0.01 0.00 -0.01 0.01 -0.03 0.00 0.02 7 6 -0.07 0.02 -0.09 0.05 0.04 -0.05 0.01 0.00 0.01 8 6 -0.01 0.07 0.01 0.00 -0.03 0.08 0.02 0.00 0.01 9 6 0.07 -0.06 0.06 0.07 -0.01 -0.08 0.00 -0.01 -0.01 10 6 -0.07 -0.01 -0.05 -0.08 -0.06 0.08 -0.01 0.00 0.00 11 6 0.04 0.09 0.08 0.05 0.05 -0.10 0.00 -0.01 0.00 12 6 0.03 -0.14 -0.02 -0.07 0.01 0.08 -0.01 0.01 0.00 13 1 0.10 -0.03 -0.10 -0.03 0.02 0.02 0.37 -0.12 -0.30 14 1 0.02 -0.04 0.01 0.00 0.02 0.00 -0.04 -0.15 0.09 15 1 0.10 -0.12 -0.01 0.00 0.01 0.00 -0.09 0.17 0.01 16 1 -0.09 0.04 0.08 0.01 -0.01 0.01 -0.19 0.06 0.30 17 1 0.25 -0.06 0.02 0.27 0.22 0.26 -0.03 -0.01 -0.01 18 1 0.14 -0.02 0.10 -0.21 -0.16 -0.07 -0.02 0.00 -0.01 19 1 0.11 0.56 0.18 -0.03 0.10 0.15 -0.01 -0.05 0.00 20 1 0.12 -0.12 -0.03 0.39 0.01 0.25 -0.03 0.01 -0.01 21 1 0.03 -0.03 -0.03 -0.01 0.01 0.00 -0.38 0.14 0.34 22 1 -0.02 -0.02 0.10 -0.01 -0.02 0.02 0.01 0.03 0.00 23 1 0.01 -0.02 0.01 -0.01 0.01 0.01 0.10 -0.25 -0.01 24 1 0.02 -0.01 -0.04 -0.02 0.01 0.02 0.20 -0.04 -0.24 25 1 0.02 -0.05 -0.02 -0.29 0.17 -0.26 -0.02 0.01 -0.02 26 1 -0.01 -0.05 0.02 -0.19 -0.01 -0.23 -0.01 0.00 -0.01 27 1 -0.36 0.22 -0.05 0.09 -0.01 -0.06 -0.01 0.02 -0.01 28 1 0.19 0.13 0.08 -0.16 -0.31 -0.07 -0.03 -0.03 -0.02 29 1 -0.01 -0.03 0.02 -0.01 -0.01 0.01 0.09 0.23 -0.17 30 1 -0.33 0.01 0.00 -0.04 -0.03 0.02 0.01 0.00 0.01 34 35 36 A A A Frequencies -- 1084.1460 1101.5413 1106.6907 Red. masses -- 1.5009 1.3544 1.6241 Frc consts -- 1.0394 0.9683 1.1720 IR Inten -- 4.9939 1.3760 13.6851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 -0.02 -0.02 -0.03 -0.02 -0.04 -0.04 2 6 -0.02 0.03 0.01 0.04 -0.02 0.02 0.06 -0.02 0.01 3 6 0.01 0.00 -0.09 -0.05 0.04 -0.02 -0.06 0.05 -0.02 4 6 0.02 -0.06 0.08 0.02 0.00 0.01 0.03 0.00 0.01 5 6 -0.08 0.08 -0.02 -0.04 0.01 0.00 -0.06 0.02 0.00 6 6 0.08 -0.03 -0.03 0.04 -0.01 0.01 0.05 -0.01 0.01 7 6 0.00 0.00 -0.01 0.03 0.01 0.02 0.00 -0.02 0.07 8 6 -0.01 0.00 0.00 0.10 0.00 -0.04 0.12 -0.02 0.04 9 6 0.00 0.01 0.00 0.01 0.00 0.04 0.05 -0.03 0.00 10 6 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.06 0.01 -0.04 11 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.02 0.01 0.03 12 6 0.01 0.00 0.01 -0.05 0.04 0.01 -0.04 0.01 -0.05 13 1 -0.17 0.06 0.21 -0.08 0.05 0.05 -0.13 0.07 0.08 14 1 -0.13 -0.11 0.21 -0.04 0.08 0.01 -0.05 0.10 0.02 15 1 0.20 -0.26 -0.01 -0.01 0.07 0.01 -0.03 0.10 0.02 16 1 -0.36 0.11 0.40 -0.03 0.00 -0.04 -0.02 0.00 -0.05 17 1 -0.01 0.01 0.01 -0.38 -0.18 -0.22 0.37 0.09 0.15 18 1 -0.02 0.01 -0.01 0.16 -0.17 0.09 -0.09 0.13 -0.05 19 1 0.00 -0.01 -0.01 0.01 0.10 0.05 -0.01 -0.05 0.04 20 1 0.02 0.00 0.02 0.13 0.08 0.18 -0.38 -0.05 -0.32 21 1 0.06 0.04 -0.13 -0.13 0.12 0.07 -0.17 0.16 0.08 22 1 0.08 0.19 -0.33 -0.04 -0.10 0.00 -0.05 -0.13 0.02 23 1 -0.14 0.11 0.07 -0.06 0.01 0.04 -0.07 0.00 0.06 24 1 0.30 -0.11 -0.28 0.00 -0.05 0.05 -0.01 -0.07 0.07 25 1 0.02 0.00 0.02 -0.34 -0.02 -0.32 0.08 0.05 0.08 26 1 0.01 0.01 0.01 -0.09 -0.30 -0.09 0.00 0.20 0.03 27 1 0.04 -0.04 0.02 -0.15 0.14 -0.06 -0.21 0.12 -0.04 28 1 -0.01 -0.01 0.00 0.28 0.15 0.14 -0.31 -0.11 -0.16 29 1 0.02 0.05 0.00 0.02 -0.17 0.03 -0.02 -0.20 0.06 30 1 0.00 -0.01 -0.01 0.08 0.03 -0.02 -0.02 0.19 -0.07 37 38 39 A A A Frequencies -- 1121.3087 1145.2419 1160.4769 Red. masses -- 1.1824 1.5399 1.2332 Frc consts -- 0.8759 1.1900 0.9785 IR Inten -- 3.3336 0.3516 1.2276 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.08 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.01 3 6 0.00 0.00 0.00 -0.01 -0.03 -0.08 -0.01 0.00 -0.03 4 6 0.00 0.00 0.00 0.04 0.05 0.13 -0.02 0.00 0.01 5 6 0.00 0.00 0.00 -0.02 -0.04 -0.06 0.08 0.00 0.01 6 6 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.05 0.01 0.01 7 6 -0.02 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.03 0.01 8 6 0.00 -0.01 -0.01 -0.02 0.01 0.00 -0.01 -0.02 0.00 9 6 0.07 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.02 0.03 10 6 -0.04 0.04 0.01 0.01 0.00 0.01 0.00 0.01 -0.01 11 6 0.02 -0.04 -0.03 0.00 0.00 0.00 0.01 -0.02 -0.06 12 6 -0.01 0.02 0.05 0.01 -0.01 0.00 -0.03 0.03 0.03 13 1 0.01 0.00 0.00 -0.05 0.00 0.18 -0.09 0.02 0.12 14 1 0.00 0.00 0.00 -0.11 0.09 0.21 -0.08 -0.30 0.23 15 1 0.00 0.00 0.00 -0.12 0.56 0.04 0.01 -0.05 -0.01 16 1 0.00 0.00 0.00 0.03 -0.03 0.01 0.11 -0.04 -0.06 17 1 -0.18 -0.06 -0.09 -0.03 -0.01 -0.02 0.18 0.07 0.09 18 1 -0.24 0.20 -0.13 -0.01 0.01 -0.01 0.20 -0.21 0.11 19 1 0.08 0.47 0.18 0.00 -0.01 -0.01 0.00 -0.01 -0.01 20 1 -0.29 -0.09 -0.31 0.04 0.00 0.03 -0.14 -0.05 -0.18 21 1 0.01 0.00 0.00 0.28 0.02 -0.34 -0.03 0.03 -0.01 22 1 0.00 0.01 0.00 -0.05 -0.09 0.02 0.14 0.35 -0.27 23 1 0.00 0.00 0.00 0.07 -0.47 0.12 0.12 -0.07 -0.05 24 1 -0.01 0.00 0.01 -0.02 -0.09 0.09 -0.13 0.08 0.11 25 1 0.09 0.14 0.13 0.03 -0.01 0.02 0.05 0.09 0.09 26 1 -0.11 -0.31 -0.14 0.01 0.01 0.01 -0.09 -0.17 -0.14 27 1 0.28 -0.26 0.10 0.04 -0.03 0.01 -0.22 0.30 -0.15 28 1 0.14 -0.05 0.05 0.00 -0.01 0.00 0.02 0.09 0.02 29 1 -0.01 0.00 0.00 0.03 0.13 -0.16 -0.01 0.02 -0.01 30 1 0.11 -0.07 0.02 -0.01 -0.03 0.02 0.22 -0.15 0.03 40 41 42 A A A Frequencies -- 1162.8059 1165.6498 1175.1025 Red. masses -- 1.7649 1.6438 1.3553 Frc consts -- 1.4060 1.3159 1.1027 IR Inten -- 3.6802 1.0162 1.0437 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.00 0.02 0.02 0.01 0.01 0.01 2 6 0.01 0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.00 3 6 -0.04 -0.03 0.08 0.07 0.01 -0.02 -0.01 0.00 0.02 4 6 0.07 0.12 -0.06 -0.03 -0.11 0.04 0.01 0.02 -0.01 5 6 -0.07 -0.14 -0.02 -0.06 0.12 0.00 -0.01 -0.02 0.00 6 6 0.00 0.04 0.02 0.08 -0.04 -0.02 0.00 0.01 0.00 7 6 0.01 -0.02 0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 8 6 -0.03 0.00 0.00 -0.05 -0.01 -0.01 -0.01 -0.04 0.01 9 6 0.00 0.01 0.01 -0.03 0.03 0.02 -0.07 0.02 0.03 10 6 -0.01 0.01 0.01 0.02 0.00 0.01 0.11 0.02 -0.08 11 6 0.01 -0.02 -0.06 0.01 -0.01 -0.06 -0.03 -0.03 0.05 12 6 -0.01 0.02 0.03 -0.01 0.01 0.03 -0.01 0.01 0.00 13 1 0.06 -0.04 -0.04 0.12 -0.03 -0.16 -0.01 0.00 0.00 14 1 0.05 0.33 -0.17 0.08 0.16 -0.18 0.00 0.03 -0.01 15 1 0.09 -0.18 -0.01 -0.07 0.23 0.02 0.02 -0.03 0.00 16 1 -0.18 0.08 0.14 -0.02 0.00 -0.02 -0.03 0.01 0.03 17 1 0.09 0.03 0.05 0.16 0.07 0.08 0.24 0.05 0.07 18 1 0.10 -0.17 0.06 0.19 -0.21 0.10 0.25 0.05 0.06 19 1 -0.02 -0.08 -0.02 0.01 0.05 0.00 0.09 0.40 0.02 20 1 -0.08 -0.05 -0.13 -0.08 -0.05 -0.14 -0.01 0.02 0.03 21 1 0.20 0.00 -0.18 0.02 -0.14 0.05 0.05 0.00 -0.04 22 1 -0.05 -0.13 0.06 -0.16 -0.41 0.34 0.00 0.00 0.00 23 1 -0.15 0.00 0.08 -0.05 0.08 0.01 -0.01 -0.01 0.01 24 1 0.31 -0.21 -0.31 -0.04 0.05 0.07 0.04 -0.02 -0.04 25 1 0.12 0.08 0.15 0.12 0.08 0.15 -0.25 -0.06 -0.25 26 1 -0.07 -0.08 -0.11 -0.07 -0.16 -0.12 0.00 -0.38 0.02 27 1 -0.15 0.24 -0.12 -0.11 0.20 -0.10 0.08 -0.13 0.08 28 1 0.10 0.06 0.05 0.02 0.07 0.02 -0.53 -0.06 -0.24 29 1 -0.03 -0.04 0.07 0.08 0.20 -0.15 0.02 0.06 -0.04 30 1 0.14 -0.15 0.06 0.17 -0.14 0.03 0.04 -0.01 0.00 43 44 45 A A A Frequencies -- 1198.5122 1201.3412 1212.2252 Red. masses -- 1.3643 1.6271 1.4585 Frc consts -- 1.1546 1.3836 1.2628 IR Inten -- 3.8317 0.9362 4.0080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.11 0.00 0.01 0.03 0.00 0.02 -0.09 2 6 0.00 0.00 -0.01 -0.03 0.00 -0.01 0.03 0.05 0.02 3 6 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 -0.01 -0.01 4 6 0.00 0.01 -0.03 0.00 -0.02 0.01 -0.01 -0.01 0.00 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.00 0.00 6 6 0.05 -0.02 0.12 -0.01 0.00 -0.02 0.00 -0.03 0.04 7 6 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.05 0.02 -0.03 8 6 -0.01 0.00 -0.01 -0.05 -0.01 0.00 0.02 0.06 0.03 9 6 0.02 0.00 0.00 0.09 -0.02 0.01 -0.01 -0.03 -0.01 10 6 -0.02 0.01 -0.01 -0.07 0.11 -0.06 0.03 0.04 -0.03 11 6 0.00 -0.01 0.02 -0.03 -0.11 0.07 -0.01 -0.08 -0.03 12 6 0.01 0.00 -0.01 0.02 0.03 0.00 0.03 0.02 0.06 13 1 -0.01 0.00 -0.02 0.07 -0.02 -0.05 0.12 -0.04 -0.06 14 1 0.03 0.04 -0.07 0.00 -0.02 0.01 -0.02 -0.05 0.02 15 1 0.16 -0.31 -0.01 -0.03 0.08 0.00 -0.01 0.00 0.00 16 1 -0.18 0.04 0.17 0.04 -0.01 -0.05 -0.02 -0.01 0.13 17 1 0.04 0.02 0.03 0.29 0.11 0.17 -0.03 -0.06 -0.06 18 1 -0.06 0.07 -0.03 -0.28 0.43 -0.17 -0.03 0.08 -0.06 19 1 -0.01 -0.05 -0.01 -0.04 -0.27 -0.06 -0.02 -0.15 -0.03 20 1 0.00 0.01 0.01 0.11 0.04 0.12 0.29 0.04 0.23 21 1 -0.02 0.01 0.03 0.09 -0.07 -0.07 -0.05 0.03 0.03 22 1 0.03 0.08 -0.05 -0.02 -0.05 0.03 0.01 0.02 0.01 23 1 -0.12 0.22 0.06 0.02 -0.02 -0.01 -0.08 0.17 0.03 24 1 -0.25 -0.07 0.46 0.06 0.02 -0.10 -0.06 -0.04 0.10 25 1 -0.05 -0.03 -0.06 -0.22 -0.17 -0.22 0.30 0.04 0.37 26 1 0.01 0.04 0.03 0.01 -0.15 0.08 -0.04 -0.39 -0.08 27 1 -0.01 0.01 0.00 -0.14 0.15 -0.06 -0.08 0.11 -0.05 28 1 0.06 0.02 0.02 0.18 0.11 0.03 -0.23 -0.09 -0.11 29 1 0.16 0.40 -0.44 -0.02 0.00 0.05 -0.11 -0.30 0.18 30 1 0.07 -0.05 0.01 0.24 -0.21 0.05 -0.21 0.09 -0.01 46 47 48 A A A Frequencies -- 1223.6412 1234.1656 1243.8902 Red. masses -- 1.2364 1.1638 1.3640 Frc consts -- 1.0907 1.0444 1.2435 IR Inten -- 1.6270 2.8458 1.3472 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.08 0.00 -0.04 0.04 0.01 0.02 -0.05 2 6 -0.01 0.05 0.01 0.01 -0.06 -0.02 0.00 0.02 0.03 3 6 -0.03 -0.01 0.02 -0.03 0.02 0.00 0.08 -0.02 -0.07 4 6 -0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.05 -0.01 0.03 5 6 0.01 0.01 0.01 0.01 0.00 -0.01 0.01 -0.02 -0.04 6 6 0.00 -0.03 0.04 -0.01 0.04 0.05 -0.05 0.01 0.08 7 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 8 6 -0.01 -0.02 -0.01 0.02 0.01 0.00 -0.02 0.01 0.00 9 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 10 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 12 6 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.02 0.00 0.01 13 1 0.30 -0.11 -0.27 -0.10 0.04 -0.05 -0.09 0.04 0.37 14 1 -0.11 -0.28 0.22 -0.13 -0.29 0.25 0.13 0.21 -0.26 15 1 -0.06 0.10 0.01 -0.01 0.10 0.01 0.00 0.06 -0.01 16 1 0.04 -0.02 0.12 0.29 -0.06 -0.28 0.30 -0.09 -0.05 17 1 -0.02 0.01 0.01 -0.03 -0.01 -0.02 0.02 -0.01 -0.01 18 1 0.06 -0.09 0.05 -0.03 0.04 -0.02 0.03 -0.06 0.02 19 1 0.01 0.08 0.00 -0.01 -0.03 0.01 0.01 0.05 0.00 20 1 -0.15 -0.02 -0.12 0.08 0.01 0.05 -0.02 -0.04 -0.09 21 1 0.20 -0.04 -0.22 0.05 0.05 -0.08 -0.30 -0.10 0.34 22 1 -0.02 -0.06 0.04 -0.05 -0.10 0.10 0.02 0.10 -0.04 23 1 -0.16 0.39 0.05 -0.18 0.41 0.03 -0.16 0.21 0.08 24 1 0.04 -0.07 -0.01 0.26 -0.18 -0.23 0.22 -0.27 -0.18 25 1 -0.15 -0.02 -0.19 0.09 0.02 0.11 -0.08 -0.10 -0.09 26 1 0.03 0.22 0.05 -0.02 -0.11 -0.03 0.03 0.15 0.04 27 1 0.05 -0.06 0.03 -0.02 0.02 -0.01 0.03 -0.02 0.01 28 1 0.02 0.01 0.01 -0.01 0.00 -0.01 -0.02 -0.03 0.00 29 1 -0.10 -0.28 0.21 0.13 0.31 -0.25 -0.04 -0.09 0.06 30 1 0.16 -0.12 0.04 -0.12 0.09 -0.02 0.15 -0.15 0.05 49 50 51 A A A Frequencies -- 1255.5845 1260.2772 1266.8045 Red. masses -- 1.5922 1.2111 1.1102 Frc consts -- 1.4789 1.1333 1.0497 IR Inten -- 3.4962 46.5491 16.1138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 2 6 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 0.02 -0.04 0.02 -0.01 0.02 0.01 0.00 0.01 8 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 9 6 0.09 -0.01 0.04 -0.04 0.02 -0.01 0.02 -0.08 -0.02 10 6 -0.07 0.08 -0.02 0.03 -0.03 0.01 0.02 -0.01 0.01 11 6 0.00 -0.10 -0.04 0.01 0.05 0.02 0.00 0.01 0.01 12 6 0.05 0.05 0.05 -0.08 0.07 -0.01 -0.02 0.01 0.00 13 1 -0.05 0.01 -0.08 0.02 -0.01 0.00 -0.01 0.00 0.01 14 1 -0.04 -0.02 0.05 0.00 -0.01 0.01 0.04 -0.01 -0.03 15 1 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 16 1 -0.03 0.01 -0.06 -0.02 0.01 0.03 0.00 0.00 0.01 17 1 -0.24 -0.09 -0.09 0.12 -0.02 -0.04 -0.35 0.32 0.50 18 1 0.20 -0.39 0.11 -0.09 0.07 -0.06 -0.01 -0.04 -0.02 19 1 0.01 0.08 0.05 0.01 0.03 0.01 0.04 0.05 -0.08 20 1 0.21 -0.10 -0.16 0.46 -0.27 -0.42 0.06 -0.03 -0.05 21 1 0.04 0.07 -0.06 0.00 -0.01 0.00 -0.01 0.01 0.01 22 1 0.00 -0.02 0.04 0.00 0.00 -0.01 -0.02 -0.01 -0.04 23 1 0.05 -0.07 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 24 1 -0.03 0.05 0.02 -0.02 0.01 0.02 0.00 -0.01 0.00 25 1 -0.05 -0.32 0.02 -0.03 -0.63 0.20 0.01 -0.06 0.04 26 1 0.06 0.46 0.07 -0.03 -0.09 -0.02 -0.07 0.00 -0.05 27 1 0.02 -0.08 0.06 -0.03 -0.03 0.05 0.01 -0.04 0.03 28 1 -0.36 -0.09 -0.18 0.13 -0.06 0.10 -0.05 0.63 -0.27 29 1 0.02 0.09 -0.07 -0.01 -0.03 0.02 -0.01 -0.02 0.01 30 1 0.08 -0.09 0.01 -0.01 0.02 0.00 -0.05 0.05 -0.01 52 53 54 A A A Frequencies -- 1282.8456 1286.4642 1288.0950 Red. masses -- 1.1009 1.1201 1.0944 Frc consts -- 1.0675 1.0922 1.0698 IR Inten -- 25.8321 22.2349 24.6213 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 4 6 -0.02 0.06 0.04 0.01 -0.03 -0.03 0.00 0.00 -0.01 5 6 -0.04 -0.03 0.02 -0.05 -0.04 0.03 0.01 0.00 0.00 6 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.01 -0.01 0.00 10 6 -0.01 0.00 0.00 0.02 -0.01 0.01 -0.05 -0.04 0.00 11 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.05 12 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 13 1 0.00 0.00 0.06 -0.08 0.02 -0.02 0.01 0.00 0.04 14 1 0.39 -0.35 -0.14 -0.35 0.21 0.17 -0.03 0.01 0.02 15 1 0.35 0.23 0.13 0.45 0.21 0.15 -0.07 -0.02 -0.02 16 1 -0.05 0.02 0.03 -0.07 0.01 -0.04 -0.04 0.01 -0.02 17 1 0.02 -0.01 -0.02 0.00 0.02 0.03 -0.05 0.03 0.05 18 1 0.03 0.02 0.03 -0.04 0.04 -0.03 0.28 0.34 0.26 19 1 -0.02 -0.01 0.06 -0.02 0.02 0.04 -0.18 -0.08 0.43 20 1 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.03 -0.03 -0.05 21 1 -0.02 -0.02 0.03 -0.05 0.08 0.03 -0.01 -0.03 0.01 22 1 -0.24 -0.31 -0.36 0.17 0.19 0.35 0.01 0.01 0.03 23 1 0.16 0.16 -0.38 0.21 0.13 -0.47 -0.04 0.00 0.07 24 1 -0.03 0.02 0.03 0.00 0.06 -0.02 0.00 0.04 0.00 25 1 0.00 0.00 0.00 -0.02 -0.01 -0.03 -0.02 -0.06 0.00 26 1 0.05 0.00 0.03 0.05 0.00 0.04 0.38 -0.13 0.24 27 1 0.03 0.01 -0.03 -0.02 0.03 -0.01 0.35 0.13 -0.35 28 1 -0.01 -0.03 0.01 0.03 0.03 0.00 -0.03 0.06 -0.04 29 1 -0.01 0.00 0.01 -0.01 -0.03 0.02 0.00 0.00 0.00 30 1 -0.02 0.02 -0.01 0.07 -0.07 0.02 -0.01 0.01 0.00 55 56 57 A A A Frequencies -- 1291.7113 1292.0254 1299.2578 Red. masses -- 1.2148 1.2946 1.2357 Frc consts -- 1.1942 1.2733 1.2291 IR Inten -- 5.7760 14.6742 35.7131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.01 0.00 0.02 -0.01 0.00 0.01 2 6 0.02 0.00 0.00 0.02 -0.01 0.00 0.03 -0.01 0.01 3 6 0.01 -0.03 0.04 -0.01 0.01 -0.04 0.04 -0.04 -0.01 4 6 -0.01 -0.03 0.03 0.01 0.06 -0.03 -0.01 0.04 0.00 5 6 0.00 0.05 -0.01 0.02 -0.03 0.01 0.02 -0.04 0.00 6 6 -0.02 0.01 0.01 0.03 -0.01 -0.02 0.03 -0.02 0.00 7 6 -0.02 0.01 -0.01 -0.02 0.01 -0.02 -0.04 0.02 -0.02 8 6 0.01 0.02 0.01 0.01 0.02 0.01 0.00 0.03 0.02 9 6 -0.03 -0.01 -0.02 -0.04 -0.02 -0.02 -0.03 -0.01 -0.02 10 6 0.06 -0.01 0.02 0.07 0.01 0.02 0.01 -0.05 0.02 11 6 -0.03 0.01 -0.04 -0.04 -0.02 -0.06 -0.01 -0.01 0.03 12 6 0.02 0.00 0.01 0.03 0.00 0.03 0.03 -0.01 0.02 13 1 -0.29 0.05 -0.44 0.06 0.00 0.30 -0.31 0.07 -0.08 14 1 0.13 0.03 -0.12 -0.05 -0.17 0.13 0.02 -0.13 0.05 15 1 0.03 -0.09 -0.02 -0.18 0.02 -0.03 -0.17 0.08 -0.02 16 1 0.20 -0.05 0.02 -0.26 0.05 -0.08 -0.30 0.05 -0.16 17 1 0.00 0.02 0.02 0.04 0.04 0.05 -0.01 -0.01 -0.01 18 1 -0.18 -0.03 -0.14 -0.27 -0.19 -0.23 0.05 0.26 0.08 19 1 -0.09 0.05 0.23 -0.10 0.09 0.28 0.12 0.09 -0.29 20 1 -0.04 -0.01 -0.05 -0.05 -0.01 -0.03 -0.01 -0.01 -0.02 21 1 0.05 0.51 -0.09 -0.09 -0.21 0.10 -0.10 0.34 0.06 22 1 -0.02 0.01 -0.15 -0.06 -0.12 0.11 -0.06 -0.09 0.04 23 1 0.03 -0.12 0.03 -0.09 0.08 0.12 -0.11 0.12 0.12 24 1 0.02 -0.17 0.00 -0.04 0.24 0.01 0.00 0.33 -0.05 25 1 -0.05 -0.02 -0.06 -0.06 0.00 -0.08 -0.02 -0.04 -0.03 26 1 0.25 -0.04 0.16 0.30 0.00 0.19 -0.23 0.13 -0.12 27 1 -0.18 0.06 0.07 -0.30 0.03 0.19 0.13 0.12 -0.20 28 1 0.04 0.03 0.01 0.08 0.05 0.02 0.01 -0.04 0.01 29 1 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.04 0.03 30 1 0.09 -0.09 0.03 0.04 -0.04 0.00 0.17 -0.16 0.05 58 59 60 A A A Frequencies -- 1304.2076 1308.6275 1316.0988 Red. masses -- 1.3604 1.4867 1.5069 Frc consts -- 1.3634 1.5001 1.5379 IR Inten -- 9.0114 8.9590 15.1757 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.03 2 6 -0.04 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 3 6 0.03 -0.02 0.02 0.00 0.01 -0.01 -0.07 0.06 0.03 4 6 -0.03 -0.04 0.04 0.01 0.01 -0.01 0.01 -0.05 0.03 5 6 0.03 -0.05 -0.02 -0.01 0.01 0.00 -0.02 0.06 -0.02 6 6 0.01 -0.03 0.06 0.00 0.00 0.00 -0.03 -0.04 0.11 7 6 0.04 -0.02 0.03 -0.03 0.03 -0.01 -0.02 0.00 -0.01 8 6 -0.01 -0.03 -0.02 -0.01 0.04 0.02 0.03 0.01 0.02 9 6 0.04 0.01 0.03 0.09 0.02 0.03 -0.01 0.01 -0.01 10 6 -0.04 0.05 -0.03 0.00 -0.06 -0.01 0.04 -0.06 0.03 11 6 0.02 0.03 0.00 0.02 0.13 0.03 -0.03 -0.03 -0.01 12 6 -0.04 0.00 -0.03 -0.03 -0.06 -0.06 0.03 0.02 0.03 13 1 -0.09 0.01 -0.17 0.04 -0.01 0.07 0.31 -0.06 -0.01 14 1 0.08 0.18 -0.17 0.01 -0.05 0.02 0.10 0.09 -0.12 15 1 -0.04 0.19 0.01 0.02 -0.06 -0.01 0.18 -0.21 -0.01 16 1 -0.33 0.03 -0.32 0.00 0.00 -0.03 -0.05 -0.05 -0.42 17 1 0.03 -0.01 -0.01 -0.35 -0.08 -0.12 -0.10 -0.01 -0.03 18 1 0.03 -0.24 -0.02 -0.10 0.04 -0.08 -0.10 0.21 -0.04 19 1 -0.08 -0.15 0.15 -0.07 -0.25 0.02 0.06 0.17 -0.09 20 1 0.02 0.01 0.04 0.04 -0.02 0.01 -0.02 -0.01 -0.04 21 1 0.05 0.14 -0.04 -0.01 -0.07 0.02 0.11 -0.27 -0.09 22 1 0.08 0.20 -0.14 -0.03 -0.06 0.01 0.03 0.08 -0.21 23 1 -0.09 0.18 0.03 0.02 -0.05 0.00 0.09 -0.18 -0.04 24 1 0.11 0.44 -0.19 0.00 0.03 -0.01 0.17 0.29 -0.23 25 1 0.05 0.05 0.05 0.07 0.01 0.06 -0.05 -0.04 -0.04 26 1 0.09 -0.14 0.03 0.03 -0.28 -0.01 -0.05 0.13 -0.01 27 1 -0.04 -0.17 0.18 -0.16 -0.02 0.07 -0.09 0.22 -0.15 28 1 -0.02 -0.01 0.00 -0.36 -0.09 -0.18 -0.05 -0.02 -0.03 29 1 0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.03 -0.05 30 1 -0.11 0.12 -0.03 0.49 -0.39 0.12 -0.02 0.00 0.00 61 62 63 A A A Frequencies -- 1328.4567 1340.0505 1352.4248 Red. masses -- 1.5071 1.6830 2.1503 Frc consts -- 1.5671 1.7806 2.3172 IR Inten -- 10.4647 9.9858 11.4041 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 -0.01 -0.03 0.01 0.04 0.06 -0.04 2 6 0.03 0.02 0.01 0.01 0.01 -0.01 -0.11 0.03 0.01 3 6 0.02 -0.03 -0.02 -0.01 0.01 0.00 0.10 -0.09 -0.02 4 6 0.03 0.05 -0.05 0.00 -0.01 0.01 0.02 0.05 -0.05 5 6 -0.04 0.09 0.01 0.01 -0.01 0.00 -0.02 0.03 0.01 6 6 -0.03 -0.04 0.09 0.01 0.01 -0.01 -0.02 -0.02 0.04 7 6 0.00 0.01 0.00 -0.04 -0.01 -0.05 0.06 -0.05 0.02 8 6 -0.01 0.01 0.00 0.01 0.01 0.01 -0.06 -0.08 -0.06 9 6 -0.05 -0.04 -0.02 0.00 -0.01 0.00 0.12 0.10 0.07 10 6 -0.04 0.07 -0.03 -0.02 -0.01 -0.01 0.02 -0.07 0.01 11 6 0.02 0.03 0.02 -0.01 0.10 -0.01 -0.02 -0.01 -0.02 12 6 0.00 -0.02 -0.01 0.14 0.01 0.15 0.01 0.03 0.03 13 1 -0.08 0.01 0.07 0.05 -0.01 -0.01 -0.20 0.02 0.06 14 1 -0.05 -0.21 0.17 0.01 0.03 -0.03 -0.06 -0.14 0.13 15 1 0.17 -0.41 -0.03 -0.02 0.06 0.00 0.05 -0.18 -0.01 16 1 0.04 -0.06 -0.22 0.00 0.01 0.00 0.02 -0.02 0.01 17 1 0.20 0.03 0.07 -0.02 -0.01 -0.01 -0.25 -0.04 -0.10 18 1 0.15 -0.20 0.08 0.03 -0.04 0.01 -0.15 0.16 -0.09 19 1 -0.04 -0.18 0.02 -0.07 -0.47 -0.20 0.01 0.07 -0.02 20 1 -0.01 -0.01 0.00 -0.27 -0.14 -0.38 -0.07 -0.01 -0.08 21 1 -0.08 0.09 0.06 0.01 -0.03 -0.01 -0.04 0.11 0.06 22 1 -0.12 -0.28 0.17 0.02 0.05 -0.04 -0.08 -0.22 0.24 23 1 0.13 -0.30 -0.01 -0.02 0.04 0.00 0.05 -0.12 0.01 24 1 0.11 0.13 -0.14 -0.02 -0.02 0.02 0.04 0.02 -0.06 25 1 0.01 0.01 0.01 -0.28 -0.12 -0.29 -0.09 -0.01 -0.08 26 1 0.00 -0.11 -0.02 -0.09 -0.33 -0.09 -0.01 0.02 0.00 27 1 0.20 -0.26 0.13 0.03 -0.09 0.04 -0.29 0.26 -0.09 28 1 0.14 0.04 0.07 -0.02 0.00 -0.01 -0.20 -0.05 -0.08 29 1 -0.03 -0.07 0.03 0.01 0.03 -0.03 -0.01 -0.02 0.04 30 1 0.02 -0.05 0.03 -0.26 0.15 -0.06 -0.38 0.32 -0.10 64 65 66 A A A Frequencies -- 1419.4437 1526.6809 1639.1871 Red. masses -- 6.7121 7.4884 10.0204 Frc consts -- 7.9679 10.2834 15.8632 IR Inten -- 2.1806 17.7121 17.9782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.41 0.06 0.01 -0.17 0.03 0.01 0.06 -0.02 2 6 0.17 0.46 0.03 -0.22 0.24 -0.01 0.53 -0.14 0.07 3 6 0.02 -0.07 -0.04 0.06 -0.08 0.01 -0.13 0.10 -0.01 4 6 0.00 0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 0.02 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.05 0.04 -0.02 -0.01 0.02 0.00 0.01 -0.01 0.00 7 6 0.16 -0.08 0.02 -0.27 0.35 0.03 -0.15 0.27 0.03 8 6 -0.17 0.04 0.00 0.31 -0.37 -0.06 -0.40 -0.39 -0.22 9 6 0.01 0.01 0.02 -0.02 0.05 0.00 0.09 0.12 0.07 10 6 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.05 0.02 -0.04 0.05 -0.05 0.02 0.05 -0.04 0.02 13 1 0.32 -0.10 -0.06 0.09 -0.05 -0.02 -0.01 0.04 -0.01 14 1 -0.02 -0.03 0.03 -0.01 -0.02 0.02 0.00 0.01 0.00 15 1 -0.03 0.05 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 16 1 0.03 -0.03 -0.36 0.03 -0.01 -0.10 -0.01 0.00 0.01 17 1 -0.11 -0.04 -0.04 0.19 0.12 0.14 0.02 0.06 0.11 18 1 0.00 0.01 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.02 19 1 0.01 0.08 0.04 -0.01 -0.06 -0.03 0.00 -0.03 -0.02 20 1 -0.07 0.02 0.00 0.21 0.00 0.08 0.10 0.00 0.06 21 1 -0.11 0.12 0.08 0.06 -0.03 -0.05 -0.12 0.13 0.09 22 1 -0.01 -0.04 0.05 0.00 -0.05 0.07 -0.01 0.05 -0.08 23 1 -0.03 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.04 -0.01 0.09 0.02 -0.02 -0.02 0.01 0.02 0.00 25 1 -0.03 0.04 -0.05 0.11 -0.04 0.16 0.07 -0.02 0.09 26 1 0.02 0.03 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 27 1 -0.02 0.02 0.00 -0.04 0.02 -0.02 -0.06 0.06 0.01 28 1 -0.11 -0.01 -0.05 0.19 0.09 0.07 0.05 0.10 -0.02 29 1 -0.28 0.09 -0.10 -0.03 0.09 -0.10 0.02 -0.12 0.10 30 1 -0.16 -0.04 0.09 0.37 0.05 0.02 -0.14 0.11 0.09 67 68 69 A A A Frequencies -- 2660.9452 2665.0703 2665.7849 Red. masses -- 1.0788 1.0793 1.0794 Frc consts -- 4.5006 4.5166 4.5193 IR Inten -- 11.6895 18.3576 4.2927 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.01 4 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.04 0.00 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 0.02 0.02 0.01 0.04 6 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 -0.02 -0.02 0.05 0.01 0.01 -0.03 10 6 0.00 0.00 0.01 0.01 -0.01 -0.04 0.00 0.01 0.02 11 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 -0.03 0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 -0.07 0.00 -0.03 -0.10 0.01 14 1 -0.01 -0.01 -0.01 0.15 0.10 0.19 0.26 0.17 0.31 15 1 0.00 0.00 0.01 0.05 0.03 -0.19 0.09 0.06 -0.36 16 1 0.00 -0.01 0.00 0.01 0.07 -0.01 0.02 0.12 -0.01 17 1 0.00 -0.05 0.03 -0.01 0.38 -0.25 0.01 -0.22 0.14 18 1 0.08 0.01 -0.10 -0.22 -0.05 0.30 0.14 0.03 -0.18 19 1 -0.26 0.07 -0.10 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.09 0.53 -0.23 0.02 0.13 -0.05 -0.01 -0.05 0.02 21 1 0.00 0.00 0.00 -0.07 -0.01 -0.07 -0.11 -0.01 -0.11 22 1 -0.01 0.01 0.00 0.18 -0.11 -0.04 0.31 -0.18 -0.06 23 1 0.01 0.00 0.01 -0.20 -0.08 -0.11 -0.37 -0.14 -0.21 24 1 -0.01 0.00 -0.01 0.08 0.01 0.07 0.13 0.02 0.11 25 1 0.47 -0.14 -0.40 0.11 -0.03 -0.09 -0.05 0.01 0.04 26 1 -0.20 -0.04 0.31 0.02 0.00 -0.04 -0.02 0.00 0.03 27 1 -0.04 -0.05 -0.05 0.13 0.20 0.20 -0.08 -0.12 -0.12 28 1 -0.03 0.02 0.06 0.24 -0.16 -0.42 -0.14 0.09 0.23 29 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 30 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 2675.4298 2678.1684 2685.1874 Red. masses -- 1.0836 1.0861 1.0872 Frc consts -- 4.5699 4.5900 4.6186 IR Inten -- 8.2022 13.0084 2.5270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.02 0.02 0.00 0.00 0.00 0.02 0.02 0.02 4 6 -0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.00 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.03 6 6 0.03 0.03 0.02 0.00 0.00 0.00 -0.04 -0.04 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 -0.01 0.04 0.00 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.01 0.02 11 6 0.00 0.00 0.00 0.05 0.00 -0.02 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 13 1 -0.06 -0.26 0.02 0.01 0.03 0.00 -0.07 -0.30 0.02 14 1 0.22 0.15 0.27 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 15 1 -0.08 -0.06 0.32 0.01 0.01 -0.04 -0.07 -0.05 0.31 16 1 -0.06 -0.33 0.04 0.00 0.02 0.00 0.09 0.47 -0.05 17 1 0.00 0.02 -0.01 -0.01 0.29 -0.19 0.00 0.09 -0.06 18 1 0.02 0.00 -0.03 0.20 0.04 -0.26 0.10 0.02 -0.13 19 1 -0.04 0.01 -0.01 -0.40 0.11 -0.15 0.13 -0.03 0.05 20 1 -0.01 -0.03 0.01 -0.05 -0.27 0.12 0.01 0.06 -0.03 21 1 -0.24 -0.02 -0.24 0.03 0.00 0.03 -0.24 -0.02 -0.24 22 1 0.32 -0.18 -0.06 -0.04 0.02 0.01 -0.01 0.01 0.00 23 1 0.28 0.11 0.15 -0.03 -0.01 -0.02 0.21 0.08 0.11 24 1 -0.32 -0.04 -0.27 0.02 0.00 0.01 0.38 0.05 0.33 25 1 -0.02 0.01 0.02 -0.18 0.06 0.15 0.03 -0.01 -0.03 26 1 -0.03 0.00 0.04 -0.26 -0.05 0.40 0.06 0.01 -0.10 27 1 -0.01 -0.02 -0.02 -0.12 -0.18 -0.18 -0.08 -0.12 -0.12 28 1 0.01 -0.01 -0.02 0.15 -0.10 -0.26 0.04 -0.03 -0.07 29 1 0.04 0.03 0.05 0.00 0.00 0.00 -0.05 -0.04 -0.07 30 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 73 74 75 A A A Frequencies -- 2686.3425 2690.0450 2733.8648 Red. masses -- 1.0893 1.0899 1.0699 Frc consts -- 4.6315 4.6467 4.7113 IR Inten -- 67.8423 70.8952 73.8427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.01 -0.04 -0.04 -0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.01 -0.01 0.00 -0.03 0.00 0.00 0.00 6 6 0.01 0.01 0.01 -0.01 -0.02 -0.01 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.06 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 13 1 0.04 0.14 -0.01 0.12 0.48 -0.03 0.00 -0.01 0.00 14 1 0.01 0.01 0.02 0.17 0.12 0.22 -0.01 -0.01 -0.02 15 1 0.02 0.02 -0.09 -0.07 -0.05 0.30 0.01 0.01 -0.06 16 1 -0.03 -0.17 0.02 0.04 0.20 -0.02 0.03 0.11 -0.01 17 1 -0.01 0.23 -0.16 0.00 -0.02 0.01 0.00 -0.01 0.00 18 1 0.24 0.05 -0.31 -0.01 0.00 0.02 -0.01 0.00 0.01 19 1 0.40 -0.10 0.14 -0.03 0.01 -0.01 0.02 -0.01 0.00 20 1 0.03 0.17 -0.08 0.00 -0.01 0.01 0.04 0.16 -0.08 21 1 0.12 0.01 0.12 0.35 0.03 0.36 0.00 0.00 0.00 22 1 0.02 -0.01 0.00 0.36 -0.21 -0.06 0.03 -0.01 0.00 23 1 -0.06 -0.02 -0.03 0.18 0.07 0.09 0.04 0.02 0.03 24 1 -0.13 -0.02 -0.11 0.14 0.02 0.12 -0.03 -0.01 -0.03 25 1 0.09 -0.03 -0.08 -0.01 0.00 0.01 -0.11 0.02 0.10 26 1 0.18 0.04 -0.29 -0.01 0.00 0.02 -0.02 0.00 0.02 27 1 -0.20 -0.31 -0.31 0.01 0.02 0.02 0.00 0.00 -0.01 28 1 0.11 -0.08 -0.18 -0.01 0.00 0.01 0.00 0.00 -0.01 29 1 0.02 0.01 0.02 -0.03 -0.03 -0.04 0.09 0.07 0.12 30 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.22 -0.50 -0.77 76 77 78 A A A Frequencies -- 2735.9825 2739.6816 2741.5435 Red. masses -- 1.0483 1.0447 1.0508 Frc consts -- 4.6233 4.6201 4.6534 IR Inten -- 83.6139 24.4639 16.0457 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 4 6 0.00 0.00 0.00 -0.01 0.03 0.03 0.00 0.03 0.02 5 6 0.00 0.00 0.00 -0.03 -0.01 0.02 0.04 0.02 -0.02 6 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 7 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 -0.02 -0.06 0.00 -0.03 -0.10 0.00 14 1 0.01 0.01 0.01 -0.34 -0.19 -0.37 -0.24 -0.14 -0.26 15 1 -0.01 -0.01 0.05 0.08 0.06 -0.41 -0.09 -0.08 0.53 16 1 -0.02 -0.08 0.01 0.00 -0.01 0.00 -0.02 -0.09 0.01 17 1 0.00 0.06 -0.05 0.00 0.11 -0.08 0.00 0.16 -0.12 18 1 0.02 0.00 -0.03 0.02 0.00 -0.02 -0.01 0.00 0.01 19 1 -0.10 0.02 -0.03 0.01 0.00 0.00 -0.02 0.01 -0.01 20 1 0.14 0.59 -0.29 0.00 0.01 -0.01 -0.01 -0.04 0.02 21 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.01 0.02 22 1 -0.02 0.01 0.00 0.52 -0.27 -0.06 0.28 -0.14 -0.03 23 1 -0.04 -0.02 -0.03 0.28 0.11 0.19 -0.47 -0.18 -0.30 24 1 0.03 0.01 0.02 0.03 0.01 0.02 0.00 0.01 0.00 25 1 -0.50 0.10 0.43 -0.01 0.00 0.01 0.04 -0.01 -0.03 26 1 0.02 0.00 -0.02 -0.01 0.00 0.01 0.02 0.00 -0.02 27 1 0.02 0.03 0.03 0.02 0.03 0.03 0.00 0.00 0.00 28 1 -0.03 0.02 0.06 -0.06 0.03 0.11 -0.09 0.05 0.16 29 1 -0.07 -0.05 -0.09 -0.04 -0.03 -0.06 0.03 0.02 0.04 30 1 0.04 0.10 0.15 0.01 0.03 0.05 -0.02 -0.04 -0.06 79 80 81 A A A Frequencies -- 2741.7270 2743.3647 2746.2409 Red. masses -- 1.0481 1.0454 1.0548 Frc consts -- 4.6420 4.6353 4.6872 IR Inten -- 62.8271 36.5593 48.3855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 5 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 10 6 0.00 -0.01 0.00 -0.03 -0.02 0.00 0.01 0.01 0.00 11 6 0.00 0.00 0.00 -0.02 0.01 -0.04 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 13 1 0.01 0.03 0.00 0.00 0.00 0.00 0.05 0.15 0.00 14 1 0.14 0.08 0.15 -0.01 0.00 -0.01 -0.07 -0.04 -0.08 15 1 0.01 0.01 -0.08 -0.01 -0.01 0.04 0.00 0.00 0.00 16 1 0.03 0.12 -0.01 0.02 0.08 0.00 0.13 0.54 -0.03 17 1 0.01 0.52 -0.39 0.00 -0.03 0.02 0.00 -0.07 0.05 18 1 0.03 0.00 -0.05 0.23 0.03 -0.34 -0.08 -0.01 0.11 19 1 -0.02 0.01 -0.01 0.52 -0.13 0.15 -0.04 0.01 -0.01 20 1 -0.01 -0.05 0.02 0.00 0.01 -0.01 0.02 0.07 -0.04 21 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.11 -0.02 -0.10 22 1 -0.17 0.09 0.02 0.00 0.00 0.00 0.08 -0.04 -0.01 23 1 0.09 0.03 0.06 -0.04 -0.01 -0.02 -0.04 -0.02 -0.02 24 1 -0.06 -0.01 -0.04 -0.04 -0.01 -0.04 -0.32 -0.07 -0.26 25 1 0.04 -0.01 -0.04 -0.04 0.01 0.04 -0.06 0.01 0.06 26 1 0.02 0.00 -0.03 -0.29 -0.04 0.39 0.01 0.00 -0.01 27 1 0.05 0.08 0.08 0.19 0.31 0.34 -0.06 -0.09 -0.10 28 1 -0.30 0.16 0.53 0.03 -0.02 -0.05 0.03 -0.02 -0.06 29 1 0.07 0.06 0.10 0.05 0.04 0.07 0.29 0.24 0.42 30 1 0.00 0.01 0.01 0.01 0.03 0.04 0.05 0.12 0.18 82 83 84 A A A Frequencies -- 2747.5118 2751.5745 2756.3577 Red. masses -- 1.0543 1.0486 1.0658 Frc consts -- 4.6890 4.6778 4.7708 IR Inten -- 31.5689 21.1556 78.2439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.05 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 -0.04 0.03 0.00 -0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.02 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.20 0.67 -0.01 0.03 0.11 0.00 14 1 0.01 0.01 0.01 -0.04 -0.02 -0.04 -0.02 -0.01 -0.02 15 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.02 16 1 -0.02 -0.07 0.00 -0.05 -0.20 0.01 0.10 0.37 -0.02 17 1 0.00 0.06 -0.04 0.00 0.03 -0.02 0.00 0.02 -0.01 18 1 -0.31 -0.05 0.45 0.01 0.00 -0.01 0.01 0.00 -0.01 19 1 0.40 -0.09 0.11 0.01 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 -0.03 0.01 21 1 0.01 0.00 0.01 -0.46 -0.08 -0.45 -0.09 -0.01 -0.09 22 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.01 -0.02 -0.01 -0.01 -0.07 -0.03 -0.04 24 1 0.04 0.01 0.03 0.14 0.03 0.12 -0.37 -0.07 -0.31 25 1 -0.05 0.01 0.05 0.02 0.00 -0.01 0.02 -0.01 -0.02 26 1 -0.29 -0.05 0.41 -0.01 0.00 0.01 0.00 0.00 0.00 27 1 -0.17 -0.29 -0.32 0.01 0.01 0.01 0.01 0.01 0.01 28 1 -0.07 0.04 0.11 -0.02 0.01 0.03 -0.01 0.00 0.01 29 1 -0.05 -0.04 -0.07 0.00 0.00 0.00 -0.38 -0.32 -0.56 30 1 0.01 0.01 0.02 -0.01 -0.03 -0.04 -0.02 -0.05 -0.07 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 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 -- 1053.321012699.367833058.33732 X 1.00000 -0.00171 0.00029 Y 0.00171 0.99998 0.00545 Z -0.00030 -0.00545 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08223 0.03209 0.02832 Rotational constants (GHZ): 1.71338 0.66858 0.59011 1 imaginary frequencies ignored. Zero-point vibrational energy 662107.6 (Joules/Mol) 158.24751 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.09 131.92 166.89 227.29 324.90 (Kelvin) 360.74 367.35 453.22 541.21 598.19 647.38 684.46 712.38 783.86 862.02 958.79 1064.88 1147.14 1175.95 1204.50 1212.93 1285.97 1314.27 1317.64 1343.15 1347.34 1381.71 1430.31 1471.36 1489.67 1521.34 1529.91 1559.84 1584.87 1592.28 1613.31 1647.75 1669.67 1673.02 1677.11 1690.71 1724.39 1728.46 1744.12 1760.54 1775.69 1789.68 1806.50 1813.26 1822.65 1845.73 1850.93 1853.28 1858.48 1858.93 1869.34 1876.46 1882.82 1893.57 1911.35 1928.03 1945.84 2042.26 2196.55 2358.42 3828.50 3834.44 3835.47 3849.34 3853.28 3863.38 3865.04 3870.37 3933.42 3936.46 3941.79 3944.46 3944.73 3947.08 3951.22 3953.05 3958.90 3965.78 Zero-point correction= 0.252183 (Hartree/Particle) Thermal correction to Energy= 0.262963 Thermal correction to Enthalpy= 0.263907 Thermal correction to Gibbs Free Energy= 0.215882 Sum of electronic and zero-point Energies= 0.340219 Sum of electronic and thermal Energies= 0.350999 Sum of electronic and thermal Enthalpies= 0.351943 Sum of electronic and thermal Free Energies= 0.303918 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 165.012 44.250 101.077 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.543 Vibrational 163.234 38.288 29.375 Vibration 1 0.597 1.974 4.486 Vibration 2 0.602 1.955 3.624 Vibration 3 0.608 1.936 3.166 Vibration 4 0.621 1.894 2.574 Vibration 5 0.650 1.802 1.912 Vibration 6 0.663 1.762 1.725 Vibration 7 0.666 1.754 1.694 Vibration 8 0.702 1.645 1.336 Vibration 9 0.747 1.521 1.055 Vibration 10 0.779 1.436 0.906 Vibration 11 0.809 1.361 0.796 Vibration 12 0.832 1.304 0.722 Vibration 13 0.851 1.261 0.670 Vibration 14 0.900 1.151 0.555 Vibration 15 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.502685D-99 -99.298704 -228.643716 Total V=0 0.498181D+17 16.697387 38.447154 Vib (Bot) 0.586815-113 -113.231499 -260.725161 Vib (Bot) 1 0.349192D+01 0.543064 1.250451 Vib (Bot) 2 0.224180D+01 0.350596 0.807277 Vib (Bot) 3 0.176342D+01 0.246356 0.567256 Vib (Bot) 4 0.128054D+01 0.107394 0.247284 Vib (Bot) 5 0.873777D+00 -0.058599 -0.134930 Vib (Bot) 6 0.778148D+00 -0.108938 -0.250838 Vib (Bot) 7 0.762475D+00 -0.117774 -0.271185 Vib (Bot) 8 0.598534D+00 -0.222912 -0.513273 Vib (Bot) 9 0.481952D+00 -0.316996 -0.729911 Vib (Bot) 10 0.423698D+00 -0.372944 -0.858735 Vib (Bot) 11 0.381141D+00 -0.418915 -0.964587 Vib (Bot) 12 0.352850D+00 -0.452410 -1.041714 Vib (Bot) 13 0.333374D+00 -0.477068 -1.098490 Vib (Bot) 14 0.289485D+00 -0.538374 -1.239651 Vib (Bot) 15 0.249450D+00 -0.603017 -1.388498 Vib (V=0) 0.581557D+03 2.764593 6.365710 Vib (V=0) 1 0.402753D+01 0.605039 1.393154 Vib (V=0) 2 0.279688D+01 0.446673 1.028504 Vib (V=0) 3 0.233294D+01 0.367903 0.847128 Vib (V=0) 4 0.187470D+01 0.272931 0.628447 Vib (V=0) 5 0.150672D+01 0.178033 0.409936 Vib (V=0) 6 0.142494D+01 0.153797 0.354130 Vib (V=0) 7 0.141179D+01 0.149771 0.344861 Vib (V=0) 8 0.127990D+01 0.107176 0.246781 Vib (V=0) 9 0.119446D+01 0.077172 0.177696 Vib (V=0) 10 0.115538D+01 0.062724 0.144427 Vib (V=0) 11 0.112870D+01 0.052580 0.121070 Vib (V=0) 12 0.111197D+01 0.046092 0.106130 Vib (V=0) 13 0.110095D+01 0.041767 0.096172 Vib (V=0) 14 0.107776D+01 0.032520 0.074881 Vib (V=0) 15 0.105877D+01 0.024802 0.057109 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.105560D+07 6.023501 13.869622 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009482 0.000000989 -0.000000132 2 6 0.000009134 -0.000001057 -0.000022329 3 6 -0.000001263 0.000000209 0.000006726 4 6 0.000003626 0.000001101 0.000001276 5 6 0.000002431 0.000000476 0.000001032 6 6 0.000008821 -0.000001906 0.000000862 7 6 -0.000017504 -0.000018326 0.000010892 8 6 -0.000006062 0.000017496 0.000000563 9 6 -0.000001357 -0.000001172 0.000001458 10 6 0.000000575 -0.000001198 -0.000003447 11 6 -0.000003173 0.000001027 0.000003121 12 6 -0.000000951 -0.000001338 0.000000142 13 1 0.000002769 -0.000000913 -0.000001126 14 1 -0.000002428 0.000003331 0.000000024 15 1 0.000000173 -0.000000125 -0.000000012 16 1 -0.000001231 0.000000270 -0.000000438 17 1 0.000000191 0.000001342 0.000001307 18 1 0.000002898 -0.000000011 0.000002043 19 1 0.000000946 -0.000001609 -0.000003771 20 1 0.000000117 -0.000000176 -0.000000362 21 1 -0.000001949 0.000002644 0.000001796 22 1 -0.000001866 -0.000002982 -0.000001856 23 1 -0.000000415 -0.000000217 0.000000642 24 1 0.000000484 -0.000001563 -0.000000603 25 1 0.000000144 0.000000091 -0.000000121 26 1 0.000003212 0.000001035 0.000002273 27 1 -0.000003663 0.000001298 0.000001137 28 1 -0.000001062 -0.000001018 -0.000000188 29 1 -0.000000762 -0.000002178 0.000001066 30 1 -0.000001316 0.000004477 -0.000001975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022329 RMS 0.000004872 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031039 RMS 0.000004684 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 --- -0.20701 0.00098 0.00227 0.00292 0.00450 Eigenvalues --- 0.00793 0.01071 0.01344 0.01450 0.02079 Eigenvalues --- 0.02122 0.02545 0.02895 0.03055 0.03061 Eigenvalues --- 0.03075 0.03118 0.03231 0.03345 0.03389 Eigenvalues --- 0.03483 0.03567 0.03795 0.03905 0.04358 Eigenvalues --- 0.04557 0.05100 0.05516 0.05910 0.05952 Eigenvalues --- 0.06308 0.06419 0.06629 0.06832 0.06964 Eigenvalues --- 0.06977 0.07272 0.07494 0.07625 0.07815 Eigenvalues --- 0.08019 0.09226 0.09486 0.09501 0.09634 Eigenvalues --- 0.10842 0.11461 0.14010 0.15044 0.15512 Eigenvalues --- 0.15813 0.16088 0.17435 0.24109 0.24201 Eigenvalues --- 0.24487 0.24844 0.25290 0.25358 0.25375 Eigenvalues --- 0.25403 0.25451 0.25479 0.25595 0.25663 Eigenvalues --- 0.26151 0.26445 0.26947 0.26984 0.27457 Eigenvalues --- 0.27572 0.28918 0.31978 0.32495 0.34741 Eigenvalues --- 0.35602 0.35995 0.36626 0.39054 0.42003 Eigenvalues --- 0.43647 0.44470 0.53426 0.67739 Eigenvectors required to have negative eigenvalues: A5 A34 A6 A35 R5 1 0.44000 0.37665 -0.33740 -0.28215 0.25932 D2 R17 D50 R1 D1 1 -0.23400 -0.21345 -0.17819 -0.16504 -0.14548 Angle between quadratic step and forces= 74.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033516 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71245 0.00000 0.00000 -0.00005 -0.00005 2.71240 R2 2.82409 0.00000 0.00000 0.00001 0.00001 2.82410 R3 2.04001 0.00000 0.00000 -0.00001 -0.00001 2.04001 R4 2.79792 0.00000 0.00000 0.00000 0.00000 2.79792 R5 2.63490 -0.00002 0.00000 0.00006 0.00006 2.63496 R6 2.95585 0.00000 0.00000 0.00001 0.00001 2.95585 R7 2.08299 0.00000 0.00000 0.00001 0.00001 2.08299 R8 2.08943 0.00000 0.00000 -0.00001 -0.00001 2.08943 R9 2.92425 0.00000 0.00000 0.00002 0.00002 2.92426 R10 2.09087 0.00000 0.00000 -0.00001 -0.00001 2.09086 R11 2.08601 0.00000 0.00000 0.00001 0.00001 2.08603 R12 2.95770 0.00000 0.00000 0.00000 0.00000 2.95771 R13 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 R14 2.08991 0.00000 0.00000 0.00000 0.00000 2.08992 R15 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 R16 2.08849 0.00000 0.00000 -0.00001 -0.00001 2.08849 R17 2.65065 0.00000 0.00000 -0.00002 -0.00002 2.65063 R18 2.82848 0.00000 0.00000 -0.00001 -0.00001 2.82847 R19 2.05239 0.00000 0.00000 0.00001 0.00001 2.05239 R20 2.82301 0.00000 0.00000 -0.00002 -0.00002 2.82299 R21 2.90683 0.00000 0.00000 0.00000 0.00000 2.90682 R22 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 R23 2.09640 0.00000 0.00000 0.00001 0.00001 2.09641 R24 2.90274 0.00000 0.00000 0.00000 0.00000 2.90273 R25 2.09200 0.00000 0.00000 -0.00001 -0.00001 2.09199 R26 2.08737 0.00000 0.00000 0.00001 0.00001 2.08738 R27 2.90769 0.00000 0.00000 0.00001 0.00001 2.90770 R28 2.08743 0.00000 0.00000 0.00001 0.00001 2.08744 R29 2.09203 0.00000 0.00000 -0.00001 -0.00001 2.09202 R30 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 R31 2.09804 0.00000 0.00000 0.00001 0.00001 2.09804 A1 1.93068 0.00000 0.00000 0.00001 0.00001 1.93069 A2 2.12326 0.00000 0.00000 0.00007 0.00007 2.12333 A3 2.05177 0.00000 0.00000 0.00000 0.00000 2.05177 A4 2.00389 0.00001 0.00000 0.00003 0.00003 2.00391 A5 1.86939 -0.00002 0.00000 -0.00004 -0.00004 1.86935 A6 2.33528 0.00001 0.00000 -0.00015 -0.00015 2.33512 A7 1.80296 -0.00001 0.00000 0.00002 0.00002 1.80298 A8 1.98133 0.00000 0.00000 -0.00005 -0.00005 1.98128 A9 1.95521 0.00000 0.00000 0.00005 0.00005 1.95527 A10 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A11 1.92611 0.00000 0.00000 -0.00002 -0.00002 1.92609 A12 1.86873 0.00000 0.00000 -0.00001 -0.00001 1.86872 A13 2.00762 0.00000 0.00000 0.00007 0.00007 2.00770 A14 1.88661 0.00000 0.00000 0.00001 0.00001 1.88662 A15 1.89855 0.00000 0.00000 -0.00005 -0.00005 1.89851 A16 1.89859 0.00000 0.00000 0.00004 0.00004 1.89863 A17 1.90441 0.00000 0.00000 -0.00008 -0.00008 1.90434 A18 1.86270 0.00000 0.00000 0.00000 0.00000 1.86270 A19 2.00475 0.00000 0.00000 0.00010 0.00010 2.00485 A20 1.90311 0.00000 0.00000 -0.00003 -0.00003 1.90308 A21 1.90204 0.00000 0.00000 -0.00003 -0.00003 1.90201 A22 1.89578 0.00000 0.00000 -0.00002 -0.00002 1.89576 A23 1.89268 0.00000 0.00000 -0.00003 -0.00003 1.89265 A24 1.86015 0.00000 0.00000 -0.00001 -0.00001 1.86014 A25 1.79963 0.00000 0.00000 0.00000 0.00000 1.79963 A26 1.97413 0.00000 0.00000 -0.00002 -0.00002 1.97411 A27 1.97482 0.00000 0.00000 0.00004 0.00004 1.97486 A28 1.93000 0.00000 0.00000 -0.00003 -0.00003 1.92997 A29 1.91905 0.00000 0.00000 0.00001 0.00001 1.91906 A30 1.86660 0.00000 0.00000 -0.00001 -0.00001 1.86659 A31 2.10401 0.00000 0.00000 0.00003 0.00003 2.10403 A32 2.15043 0.00000 0.00000 -0.00005 -0.00005 2.15038 A33 2.01011 0.00001 0.00000 0.00001 0.00001 2.01012 A34 1.88989 -0.00003 0.00000 -0.00005 -0.00005 1.88984 A35 2.22394 0.00002 0.00000 -0.00001 -0.00001 2.22393 A36 2.16122 0.00001 0.00000 0.00003 0.00003 2.16125 A37 1.94695 -0.00001 0.00000 0.00002 0.00002 1.94697 A38 1.91349 0.00000 0.00000 0.00004 0.00004 1.91353 A39 1.90984 0.00000 0.00000 -0.00004 -0.00004 1.90979 A40 1.92307 0.00000 0.00000 0.00000 0.00000 1.92307 A41 1.91971 0.00000 0.00000 -0.00001 -0.00001 1.91970 A42 1.84819 0.00000 0.00000 -0.00001 -0.00001 1.84818 A43 1.93712 0.00000 0.00000 0.00005 0.00005 1.93717 A44 1.91382 0.00000 0.00000 0.00004 0.00004 1.91386 A45 1.91962 0.00000 0.00000 -0.00006 -0.00006 1.91955 A46 1.91194 0.00000 0.00000 -0.00001 -0.00001 1.91193 A47 1.92399 0.00000 0.00000 -0.00002 -0.00002 1.92396 A48 1.85560 0.00000 0.00000 0.00000 0.00000 1.85561 A49 1.93899 0.00000 0.00000 0.00006 0.00006 1.93905 A50 1.92358 0.00000 0.00000 -0.00004 -0.00004 1.92355 A51 1.91088 0.00000 0.00000 0.00001 0.00001 1.91089 A52 1.91921 0.00000 0.00000 -0.00007 -0.00007 1.91914 A53 1.91281 0.00000 0.00000 0.00004 0.00004 1.91285 A54 1.85655 0.00000 0.00000 0.00000 0.00000 1.85655 A55 1.96585 0.00000 0.00000 0.00005 0.00005 1.96591 A56 1.90823 0.00000 0.00000 0.00000 0.00000 1.90822 A57 1.91086 0.00000 0.00000 -0.00002 -0.00002 1.91084 A58 1.91636 0.00000 0.00000 -0.00001 -0.00001 1.91635 A59 1.91421 0.00000 0.00000 -0.00002 -0.00002 1.91418 A60 1.84438 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00028 -0.00028 3.07781 D20 0.07033 0.00000 0.00000 -0.00008 -0.00008 0.07025 D21 -0.79990 0.00001 0.00000 0.00027 0.00027 -0.79962 D22 1.32523 0.00000 0.00000 0.00038 0.00038 1.32561 D23 -2.94170 0.00000 0.00000 0.00036 0.00036 -2.94134 D24 -2.92565 0.00000 0.00000 0.00032 0.00032 -2.92533 D25 -0.80052 0.00000 0.00000 0.00042 0.00042 -0.80010 D26 1.21574 0.00000 0.00000 0.00040 0.00040 1.21614 D27 1.29307 0.00000 0.00000 0.00034 0.00034 1.29341 D28 -2.86499 0.00000 0.00000 0.00044 0.00044 -2.86455 D29 -0.84873 0.00000 0.00000 0.00042 0.00042 -0.84831 D30 0.81610 0.00000 0.00000 -0.00035 -0.00035 0.81576 D31 2.94811 0.00000 0.00000 -0.00032 -0.00032 2.94779 D32 -1.31104 0.00000 0.00000 -0.00036 -0.00036 -1.31140 D33 -1.30252 0.00000 0.00000 -0.00044 -0.00044 -1.30296 D34 0.82948 0.00000 0.00000 -0.00041 -0.00041 0.82907 D35 2.85352 0.00000 0.00000 -0.00045 -0.00045 2.85307 D36 2.95476 0.00000 0.00000 -0.00042 -0.00042 2.95435 D37 -1.19642 0.00000 0.00000 -0.00039 -0.00039 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0.00000 -0.00001 -0.00001 -1.18665 D57 0.82627 0.00000 0.00000 -0.00002 -0.00002 0.82625 D58 2.96929 -0.00001 0.00000 0.00003 0.00003 2.96932 D59 -1.17885 -0.00001 0.00000 0.00008 0.00008 -1.17877 D60 0.84102 0.00000 0.00000 0.00006 0.00006 0.84108 D61 -0.01919 0.00000 0.00000 0.00028 0.00028 -0.01891 D62 2.11586 0.00000 0.00000 0.00032 0.00032 2.11618 D63 -2.14746 0.00000 0.00000 0.00030 0.00030 -2.14716 D64 -0.70096 0.00000 0.00000 -0.00003 -0.00003 -0.70100 D65 1.41379 0.00000 0.00000 0.00001 0.00001 1.41381 D66 -2.83478 0.00000 0.00000 0.00000 0.00000 -2.83478 D67 -2.83050 0.00000 0.00000 -0.00010 -0.00010 -2.83060 D68 -0.71574 0.00000 0.00000 -0.00005 -0.00005 -0.71579 D69 1.31887 0.00000 0.00000 -0.00006 -0.00006 1.31881 D70 1.42160 0.00000 0.00000 -0.00008 -0.00008 1.42152 D71 -2.74683 0.00000 0.00000 -0.00003 -0.00003 -2.74686 D72 -0.71222 0.00000 0.00000 -0.00004 -0.00004 -0.71226 D73 1.09428 0.00000 0.00000 -0.00020 -0.00020 1.09408 D74 -3.05715 0.00000 0.00000 -0.00028 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File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 17:55:23 2018.