Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11668. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Wor k\hnt14_futuretsPM6.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 -2.39748 -0.61815 -1.05515 C -1.7529 -1.52272 0.02314 C -1.10767 -0.69632 1.0917 C -0.72046 0.62646 0.67467 C -1.71487 1.56403 0.10137 C -2.87825 0.73381 -0.4924 H -1.65874 -0.43027 -1.85807 H -2.51301 -2.19791 0.45842 H -2.09629 2.26435 0.8695 H -3.38175 1.31184 -1.2869 C 2.87784 0.73512 -0.49226 C 1.71307 1.56457 0.09974 C 0.71954 0.62669 0.67408 C 1.10752 -0.69562 1.0919 C 1.75466 -1.52207 0.02457 C 2.39887 -0.61782 -1.05417 H 3.38142 1.31296 -1.28685 H 2.09317 2.2666 0.86698 H 2.51528 -2.19596 0.46099 H 1.66041 -0.43143 -1.8577 H -0.99288 -2.18201 -0.45225 H -3.2442 -1.14815 -1.52545 H -3.63658 0.55304 0.29273 H -1.24865 2.19314 -0.68189 H 1.24636 2.19188 -0.6847 H 3.6357 0.55584 0.29367 H 3.24643 -1.14733 -1.52351 H 0.99572 -2.18273 -0.45071 H 1.35998 -0.90027 2.12166 H -1.36155 -0.90144 2.12102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.548 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5413 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1071 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.1041 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.497 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1059 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.1128 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.44 calculate D2E/DX2 analytically ! ! R9 R(3,30) 1.0798 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4821 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.44 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5477 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.1072 calculate D2E/DX2 analytically ! ! R14 R(5,24) 1.1075 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.104 calculate D2E/DX2 analytically ! ! R16 R(6,23) 1.1064 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5476 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.5413 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.104 calculate D2E/DX2 analytically ! ! R20 R(11,26) 1.1064 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.4821 calculate D2E/DX2 analytically ! ! R22 R(12,18) 1.1072 calculate D2E/DX2 analytically ! ! R23 R(12,25) 1.1075 calculate D2E/DX2 analytically ! ! R24 R(13,14) 1.44 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.497 calculate D2E/DX2 analytically ! ! R26 R(14,29) 1.0798 calculate D2E/DX2 analytically ! ! R27 R(15,16) 1.548 calculate D2E/DX2 analytically ! ! R28 R(15,19) 1.106 calculate D2E/DX2 analytically ! ! R29 R(15,28) 1.1128 calculate D2E/DX2 analytically ! ! R30 R(16,20) 1.1071 calculate D2E/DX2 analytically ! ! R31 R(16,27) 1.1041 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.8366 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.056 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 109.6049 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.9092 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.7165 calculate D2E/DX2 analytically ! ! A6 A(7,1,22) 106.5149 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.738 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 110.164 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 109.4517 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.6291 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 109.7318 calculate D2E/DX2 analytically ! ! A12 A(8,2,21) 106.0122 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.5992 calculate D2E/DX2 analytically ! ! A14 A(2,3,30) 118.3077 calculate D2E/DX2 analytically ! ! A15 A(4,3,30) 120.9153 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.8453 calculate D2E/DX2 analytically ! ! A17 A(3,4,13) 105.6141 calculate D2E/DX2 analytically ! ! A18 A(5,4,13) 132.1209 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 108.2651 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 111.2784 calculate D2E/DX2 analytically ! ! A21 A(4,5,24) 110.5154 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 110.2733 calculate D2E/DX2 analytically ! ! A23 A(6,5,24) 110.4759 calculate D2E/DX2 analytically ! ! A24 A(9,5,24) 106.0429 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.0944 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 109.8009 calculate D2E/DX2 analytically ! ! A27 A(1,6,23) 109.2421 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 109.7587 calculate D2E/DX2 analytically ! ! A29 A(5,6,23) 109.3057 calculate D2E/DX2 analytically ! ! A30 A(10,6,23) 106.477 calculate D2E/DX2 analytically ! ! A31 A(12,11,16) 112.088 calculate D2E/DX2 analytically ! ! A32 A(12,11,17) 109.7603 calculate D2E/DX2 analytically ! ! A33 A(12,11,26) 109.3078 calculate D2E/DX2 analytically ! ! A34 A(16,11,17) 109.8033 calculate D2E/DX2 analytically ! ! A35 A(16,11,26) 109.2436 calculate D2E/DX2 analytically ! ! A36 A(17,11,26) 106.4762 calculate D2E/DX2 analytically ! ! A37 A(11,12,13) 108.2763 calculate D2E/DX2 analytically ! ! A38 A(11,12,18) 110.2739 calculate D2E/DX2 analytically ! ! A39 A(11,12,25) 110.4737 calculate D2E/DX2 analytically ! ! A40 A(13,12,18) 111.2734 calculate D2E/DX2 analytically ! ! A41 A(13,12,25) 110.5121 calculate D2E/DX2 analytically ! ! A42 A(18,12,25) 106.0412 calculate D2E/DX2 analytically ! ! A43 A(4,13,12) 132.1145 calculate D2E/DX2 analytically ! ! A44 A(4,13,14) 105.6148 calculate D2E/DX2 analytically ! ! A45 A(12,13,14) 120.8582 calculate D2E/DX2 analytically ! ! A46 A(13,14,15) 114.6173 calculate D2E/DX2 analytically ! ! A47 A(13,14,29) 120.912 calculate D2E/DX2 analytically ! ! A48 A(15,14,29) 118.309 calculate D2E/DX2 analytically ! ! A49 A(14,15,16) 110.7478 calculate D2E/DX2 analytically ! ! A50 A(14,15,19) 110.6314 calculate D2E/DX2 analytically ! ! A51 A(14,15,28) 109.7215 calculate D2E/DX2 analytically ! ! A52 A(16,15,19) 110.1639 calculate D2E/DX2 analytically ! ! A53 A(16,15,28) 109.4502 calculate D2E/DX2 analytically ! ! A54 A(19,15,28) 106.0115 calculate D2E/DX2 analytically ! ! A55 A(11,16,15) 112.8316 calculate D2E/DX2 analytically ! ! A56 A(11,16,20) 108.9106 calculate D2E/DX2 analytically ! ! A57 A(11,16,27) 109.7183 calculate D2E/DX2 analytically ! ! A58 A(15,16,20) 109.0581 calculate D2E/DX2 analytically ! ! A59 A(15,16,27) 109.6057 calculate D2E/DX2 analytically ! ! A60 A(20,16,27) 106.5138 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -29.8165 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 92.8916 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,21) -150.9196 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 91.3468 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -145.945 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,21) -29.7563 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -152.4034 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,8) -29.6953 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,21) 86.4935 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 61.095 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,10) -176.6332 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,23) -60.212 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -60.1518 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,10) 62.1201 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,23) 178.5413 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) -176.3806 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,10) -54.1088 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,23) 62.3125 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -24.4745 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,30) 128.1977 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) -146.9119 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,30) 5.7602 calculate D2E/DX2 analytically ! ! D23 D(21,2,3,4) 96.4629 calculate D2E/DX2 analytically ! ! D24 D(21,2,3,30) -110.865 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 56.6186 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,13) -111.3473 calculate D2E/DX2 analytically ! ! D27 D(30,3,4,5) -95.2748 calculate D2E/DX2 analytically ! ! D28 D(30,3,4,13) 96.7593 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -24.058 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 97.2817 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,24) -145.1771 calculate D2E/DX2 analytically ! ! D32 D(13,4,5,6) 140.2349 calculate D2E/DX2 analytically ! ! D33 D(13,4,5,9) -98.4253 calculate D2E/DX2 analytically ! ! D34 D(13,4,5,24) 19.1159 calculate D2E/DX2 analytically ! ! D35 D(3,4,13,12) 166.0242 calculate D2E/DX2 analytically ! ! D36 D(3,4,13,14) -0.0476 calculate D2E/DX2 analytically ! ! D37 D(5,4,13,12) -0.0106 calculate D2E/DX2 analytically ! ! D38 D(5,4,13,14) -166.0824 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -32.6516 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,10) -154.9474 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,23) 88.6187 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) -154.61 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,10) 83.0942 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,23) -33.3397 calculate D2E/DX2 analytically ! ! D45 D(24,5,6,1) 88.4919 calculate D2E/DX2 analytically ! ! D46 D(24,5,6,10) -33.8039 calculate D2E/DX2 analytically ! ! D47 D(24,5,6,23) -150.2378 calculate D2E/DX2 analytically ! ! D48 D(16,11,12,13) 32.6971 calculate D2E/DX2 analytically ! ! D49 D(16,11,12,18) 154.6568 calculate D2E/DX2 analytically ! ! D50 D(16,11,12,25) -88.448 calculate D2E/DX2 analytically ! ! D51 D(17,11,12,13) 154.9927 calculate D2E/DX2 analytically ! ! D52 D(17,11,12,18) -83.0476 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,25) 33.8476 calculate D2E/DX2 analytically ! ! D54 D(26,11,12,13) -88.5723 calculate D2E/DX2 analytically ! ! D55 D(26,11,12,18) 33.3874 calculate D2E/DX2 analytically ! ! D56 D(26,11,12,25) 150.2825 calculate D2E/DX2 analytically ! ! D57 D(12,11,16,15) -61.1094 calculate D2E/DX2 analytically ! ! D58 D(12,11,16,20) 60.1377 calculate D2E/DX2 analytically ! ! D59 D(12,11,16,27) 176.3671 calculate D2E/DX2 analytically ! ! D60 D(17,11,16,15) 176.6194 calculate D2E/DX2 analytically ! ! D61 D(17,11,16,20) -62.1334 calculate D2E/DX2 analytically ! ! D62 D(17,11,16,27) 54.096 calculate D2E/DX2 analytically ! ! D63 D(26,11,16,15) 60.197 calculate D2E/DX2 analytically ! ! D64 D(26,11,16,20) -178.5559 calculate D2E/DX2 analytically ! ! D65 D(26,11,16,27) -62.3264 calculate D2E/DX2 analytically ! ! D66 D(11,12,13,4) -140.3546 calculate D2E/DX2 analytically ! ! D67 D(11,12,13,14) 23.9781 calculate D2E/DX2 analytically ! ! D68 D(18,12,13,4) 98.3007 calculate D2E/DX2 analytically ! ! D69 D(18,12,13,14) -97.3667 calculate D2E/DX2 analytically ! ! D70 D(25,12,13,4) -19.2332 calculate D2E/DX2 analytically ! ! D71 D(25,12,13,14) 145.0995 calculate D2E/DX2 analytically ! ! D72 D(4,13,14,15) 111.4631 calculate D2E/DX2 analytically ! ! D73 D(4,13,14,29) -96.6088 calculate D2E/DX2 analytically ! ! D74 D(12,13,14,15) -56.5315 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,29) 95.3966 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,16) 24.4318 calculate D2E/DX2 analytically ! ! D77 D(13,14,15,19) 146.8774 calculate D2E/DX2 analytically ! ! D78 D(13,14,15,28) -96.5031 calculate D2E/DX2 analytically ! ! D79 D(29,14,15,16) -128.2725 calculate D2E/DX2 analytically ! ! D80 D(29,14,15,19) -5.827 calculate D2E/DX2 analytically ! ! D81 D(29,14,15,28) 110.7925 calculate D2E/DX2 analytically ! ! D82 D(14,15,16,11) 29.8337 calculate D2E/DX2 analytically ! ! D83 D(14,15,16,20) -91.3296 calculate D2E/DX2 analytically ! ! D84 D(14,15,16,27) 152.4202 calculate D2E/DX2 analytically ! ! D85 D(19,15,16,11) -92.8838 calculate D2E/DX2 analytically ! ! D86 D(19,15,16,20) 145.9528 calculate D2E/DX2 analytically ! ! D87 D(19,15,16,27) 29.7027 calculate D2E/DX2 analytically ! ! D88 D(28,15,16,11) 150.9292 calculate D2E/DX2 analytically ! ! D89 D(28,15,16,20) 29.7659 calculate D2E/DX2 analytically ! ! D90 D(28,15,16,27) -86.4843 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 -2.397476 -0.618154 -1.055153 2 6 0 -1.752899 -1.522716 0.023142 3 6 0 -1.107667 -0.696323 1.091699 4 6 0 -0.720462 0.626460 0.674665 5 6 0 -1.714870 1.564029 0.101368 6 6 0 -2.878251 0.733814 -0.492401 7 1 0 -1.658738 -0.430270 -1.858074 8 1 0 -2.513012 -2.197909 0.458419 9 1 0 -2.096294 2.264347 0.869501 10 1 0 -3.381752 1.311839 -1.286900 11 6 0 2.877837 0.735117 -0.492262 12 6 0 1.713067 1.564573 0.099737 13 6 0 0.719538 0.626689 0.674080 14 6 0 1.107521 -0.695619 1.091895 15 6 0 1.754658 -1.522070 0.024568 16 6 0 2.398869 -0.617821 -1.054166 17 1 0 3.381416 1.312955 -1.286851 18 1 0 2.093168 2.266595 0.866982 19 1 0 2.515277 -2.195961 0.460988 20 1 0 1.660412 -0.431432 -1.857696 21 1 0 -0.992875 -2.182014 -0.452245 22 1 0 -3.244197 -1.148147 -1.525448 23 1 0 -3.636581 0.553037 0.292728 24 1 0 -1.248652 2.193139 -0.681888 25 1 0 1.246360 2.191876 -0.684695 26 1 0 3.635699 0.555835 0.293666 27 1 0 3.246429 -1.147326 -1.523505 28 1 0 0.995724 -2.182729 -0.450709 29 1 0 1.359978 -0.900272 2.121662 30 1 0 -1.361553 -0.901436 2.121016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548041 0.000000 3 C 2.505732 1.497018 0.000000 4 C 2.711773 2.471713 1.440000 0.000000 5 C 2.562306 3.087970 2.541386 1.482077 0.000000 6 C 1.541315 2.573738 2.773019 2.455529 1.547667 7 H 1.107121 2.177448 3.012578 2.900312 2.796389 8 H 2.190862 1.105949 2.151929 3.352172 3.862214 9 H 3.479054 3.895650 3.129269 2.147917 1.107230 10 H 2.178848 3.521942 3.855115 3.376381 2.183892 11 C 5.475136 5.177564 4.521305 3.784347 4.704514 12 C 4.795272 4.642213 3.748624 2.670704 3.427937 13 C 3.775666 3.340151 2.294220 1.440000 2.670758 14 C 4.111061 3.163594 2.215188 2.294231 3.748739 15 C 4.384413 3.507557 3.164416 3.341411 4.644085 16 C 4.796345 4.383675 4.111775 3.777210 4.797768 17 H 6.097414 6.009850 5.463201 4.598285 5.287941 18 H 5.672941 5.464721 4.367462 3.262444 3.947267 19 H 5.378039 4.343074 3.971452 4.299038 5.671066 20 H 4.140700 4.047116 4.053561 3.633256 4.383187 21 H 2.186792 1.112791 2.145744 3.038365 3.854945 22 H 1.104086 2.182293 3.408572 3.789323 3.513014 23 H 2.173443 2.815970 2.931665 2.941941 2.179839 24 H 3.059819 3.815614 3.393299 2.138622 1.107533 25 H 4.616389 4.826467 4.127798 2.857757 3.127454 26 H 6.292596 5.781915 4.970340 4.373361 5.448121 27 H 5.687973 5.246553 5.099103 4.869753 5.882699 28 H 3.785109 2.866196 3.002112 3.478980 4.657285 29 H 4.928509 3.805421 2.681733 2.958537 4.428212 30 H 3.352825 2.222660 1.079825 2.199408 3.206607 6 7 8 9 10 6 C 0.000000 7 H 2.169647 0.000000 8 H 3.103620 3.036523 0.000000 9 H 2.192890 3.859026 4.500486 0.000000 10 H 1.104018 2.515941 4.014870 2.685096 0.000000 11 C 5.756088 4.878943 6.210289 5.379119 6.336128 12 C 4.703296 4.379668 5.669627 3.948854 5.286191 13 C 3.783681 3.631138 4.298167 3.263284 4.597331 14 C 4.521023 4.052766 3.970696 4.367527 5.462795 15 C 5.178814 4.048165 4.342579 5.466324 6.011131 16 C 5.476358 4.140727 5.376910 5.675727 6.098634 17 H 6.336402 5.363607 7.079295 5.963246 6.763168 18 H 5.377020 5.364309 6.427722 4.189463 5.960328 19 H 6.211496 5.090984 5.028290 6.428672 7.080588 20 H 4.880706 3.319150 5.089430 5.368209 5.365465 21 H 3.472507 2.342720 1.772111 4.768089 4.313976 22 H 2.177815 1.771911 2.360585 4.324185 2.475350 23 H 1.106423 3.082970 2.976166 2.373549 1.770859 24 H 2.195707 2.904111 4.709587 1.769287 2.385968 25 H 4.378965 4.085592 5.891502 3.687020 4.749372 26 H 6.563621 5.799435 6.739206 6.008855 7.232866 27 H 6.489497 4.968578 6.180850 6.775742 7.073631 28 H 4.849293 3.478212 3.624634 5.574945 5.663349 29 H 5.240816 5.017155 4.410248 4.850622 6.244656 30 H 3.435748 4.017894 2.402276 3.482573 4.538026 11 12 13 14 15 11 C 0.000000 12 C 1.547627 0.000000 13 C 2.455680 1.482092 0.000000 14 C 2.773189 2.541561 1.440000 0.000000 15 C 2.573623 3.087838 2.471943 1.496995 0.000000 16 C 1.541294 2.562159 2.712156 2.505835 1.548012 17 H 1.104020 2.183879 3.376656 3.855308 3.521864 18 H 2.192869 1.107238 2.147874 3.129984 3.895925 19 H 3.103442 3.862080 3.352229 2.151940 1.105953 20 H 2.169647 2.796132 2.900819 3.012569 2.177451 21 H 4.847027 4.654430 3.477036 3.000900 2.865626 22 H 6.487947 5.880012 4.868178 5.098305 5.246991 23 H 6.564069 5.447861 4.373400 4.970343 5.783030 24 H 4.380605 3.126949 2.857654 4.128290 4.829258 25 H 2.195654 1.107546 2.138603 3.393107 3.815077 26 H 1.106427 2.179834 2.941722 2.931721 2.815745 27 H 2.177823 3.512906 3.789682 3.408707 2.182279 28 H 3.472449 3.854847 3.038792 2.145605 1.112807 29 H 3.436712 3.207540 2.199379 1.079832 2.222658 30 H 5.242133 4.429453 2.959684 2.682867 3.806711 16 17 18 19 20 16 C 0.000000 17 H 2.178861 0.000000 18 H 3.479097 2.684774 0.000000 19 H 2.190837 4.014677 4.500824 0.000000 20 H 1.107122 2.516069 3.858821 3.036553 0.000000 21 H 3.783244 5.660901 5.572624 3.625096 3.475595 22 H 5.687490 7.071966 6.772861 6.181859 4.967822 23 H 6.293782 7.233590 6.008001 6.740227 5.801003 24 H 4.620010 4.751656 3.684041 5.893855 4.090666 25 H 3.059278 2.386118 1.769285 4.709124 2.903294 26 H 2.173446 1.770854 2.373772 2.975857 3.082988 27 H 1.104089 2.475320 4.324268 2.360600 1.771902 28 H 2.186759 4.313985 4.768352 1.772120 2.342747 29 H 3.353350 4.539003 3.484370 2.402366 4.018129 30 H 4.929806 6.246026 4.852228 4.411496 5.018299 21 22 23 24 25 21 H 0.000000 22 H 2.699833 0.000000 23 H 3.876167 2.520666 0.000000 24 H 4.388636 3.982209 3.056471 0.000000 25 H 4.919260 5.659304 5.242543 2.495014 0.000000 26 H 5.429171 7.317493 7.272281 5.243029 3.056593 27 H 4.493315 6.490626 7.318864 5.663283 3.981727 28 H 1.988600 4.494703 5.430963 4.923301 4.388022 29 H 3.715343 5.878884 5.515678 4.922808 4.177311 30 H 2.897840 4.111194 3.260963 4.176771 4.923597 26 27 28 29 30 26 H 0.000000 27 H 2.520793 0.000000 28 H 3.875990 2.699745 0.000000 29 H 3.262012 4.111809 2.897321 0.000000 30 H 5.516826 5.880178 3.716482 2.721531 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.397476 -0.618154 1.055153 2 6 0 1.752899 -1.522716 -0.023142 3 6 0 1.107667 -0.696323 -1.091699 4 6 0 0.720462 0.626460 -0.674665 5 6 0 1.714870 1.564029 -0.101368 6 6 0 2.878251 0.733814 0.492401 7 1 0 1.658738 -0.430270 1.858074 8 1 0 2.513012 -2.197909 -0.458419 9 1 0 2.096294 2.264347 -0.869501 10 1 0 3.381752 1.311839 1.286900 11 6 0 -2.877837 0.735117 0.492262 12 6 0 -1.713067 1.564573 -0.099737 13 6 0 -0.719538 0.626689 -0.674080 14 6 0 -1.107521 -0.695619 -1.091895 15 6 0 -1.754658 -1.522070 -0.024568 16 6 0 -2.398869 -0.617821 1.054166 17 1 0 -3.381416 1.312955 1.286851 18 1 0 -2.093168 2.266595 -0.866982 19 1 0 -2.515277 -2.195961 -0.460988 20 1 0 -1.660412 -0.431432 1.857696 21 1 0 0.992875 -2.182014 0.452245 22 1 0 3.244197 -1.148147 1.525448 23 1 0 3.636581 0.553037 -0.292728 24 1 0 1.248652 2.193139 0.681888 25 1 0 -1.246360 2.191876 0.684695 26 1 0 -3.635699 0.555835 -0.293666 27 1 0 -3.246429 -1.147326 1.523505 28 1 0 -0.995724 -2.182729 0.450709 29 1 0 -1.359978 -0.900272 -2.121662 30 1 0 1.361553 -0.901436 -2.121016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6551580 0.6926214 0.6048167 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.530573034731 -1.168141767373 1.993949841344 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 3.312499041313 -2.877516223388 -0.043732399116 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 2.093187261703 -1.315859781060 -2.063012486493 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 1.361475842518 1.183837818693 -1.274932438392 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 3.240634618432 2.955586468324 -0.191558115587 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 5.439106104105 1.386707497377 0.930502680611 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.134560529085 -0.813092469269 3.511250637687 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 4.748904447434 -4.153446073391 -0.866286721060 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.961421512641 4.278995697686 -1.643119119218 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 6.390585096538 2.479016449869 2.431888203462 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 C11 Shell 11 SP 6 bf 29 - 32 -5.438323812696 1.389169758738 0.930240008678 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 33 - 36 -3.237227512358 2.956614448497 -0.188475972264 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 C13 Shell 13 SP 6 bf 37 - 40 -1.359729788840 1.184270553021 -1.273826948604 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 C14 Shell 14 SP 6 bf 41 - 44 -2.092911391158 -1.314529433794 -2.063382872815 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 C15 Shell 15 SP 6 bf 45 - 48 -3.315823084179 -2.876295491866 -0.046427148581 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 C16 Shell 16 SP 6 bf 49 - 52 -4.533205454107 -1.167512531726 1.992084681651 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 H17 Shell 17 S 6 bf 53 - 53 -6.389950214168 2.481125323382 2.431795606882 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 -3.955514311511 4.283243764338 -1.638358899090 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 -4.753184679585 -4.149764932126 -0.871141427495 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 -3.137723964872 -0.815288360900 3.510536321209 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 1.876261832825 -4.123408890186 0.854618838019 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 6.130643840463 -2.169683382102 2.882678593010 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 6.872142124083 1.045088483076 -0.553176108376 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 2.359610274550 4.144432071588 1.288581216353 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 -2.355279103702 4.142045325034 1.293885677608 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 -6.870475437604 1.050375871363 -0.554948671488 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 63 - 63 -6.134861730532 -2.168131975346 2.879006855134 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 -1.881645665299 -4.124760062263 0.851716218678 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 -2.569985979646 -1.701267558339 -4.009360483499 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 2.572962272523 -1.703467175070 -4.008139720417 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 416.6975449537 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) = 0.893194605196E-01 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -V/T= 1.0021 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=8.26D-03 Max=6.10D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.02D-03 Max=1.13D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.59D-04 Max=5.68D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.99D-05 Max=1.91D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=2.22D-05 Max=2.83D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=4.85D-06 Max=7.27D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.05D-06 Max=1.48D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 90 RMS=2.10D-07 Max=2.04D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 26 RMS=3.46D-08 Max=3.70D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.74D-09 Max=5.89D-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 -- -1.08779 -1.05790 -0.97111 -0.96098 -0.93235 Alpha occ. eigenvalues -- -0.87605 -0.80833 -0.78616 -0.74729 -0.72256 Alpha occ. eigenvalues -- -0.65397 -0.60365 -0.59977 -0.59960 -0.57571 Alpha occ. eigenvalues -- -0.55669 -0.52098 -0.51821 -0.50683 -0.49065 Alpha occ. eigenvalues -- -0.47887 -0.46313 -0.46298 -0.45458 -0.44049 Alpha occ. eigenvalues -- -0.43750 -0.43075 -0.42842 -0.41292 -0.40079 Alpha occ. eigenvalues -- -0.39506 -0.31304 -0.27746 Alpha virt. eigenvalues -- 0.01759 0.04899 0.15166 0.15301 0.15729 Alpha virt. eigenvalues -- 0.15873 0.16432 0.16550 0.17530 0.18035 Alpha virt. eigenvalues -- 0.18378 0.18457 0.20348 0.20640 0.20929 Alpha virt. eigenvalues -- 0.21306 0.21420 0.21490 0.22186 0.22488 Alpha virt. eigenvalues -- 0.22720 0.22972 0.23035 0.23604 0.23839 Alpha virt. eigenvalues -- 0.24138 0.24189 0.24219 0.24294 0.24498 Alpha virt. eigenvalues -- 0.24542 0.25021 0.25237 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08779 -1.05790 -0.97111 -0.96098 -0.93235 1 1 C 1S 0.22712 -0.29470 0.24833 0.18612 0.16689 2 1PX -0.02439 0.01016 0.04218 -0.02919 -0.04082 3 1PY 0.02024 -0.03435 0.05701 -0.09556 -0.12137 4 1PZ -0.05645 0.06078 0.00210 -0.02993 -0.03154 5 2 C 1S 0.24104 -0.24532 0.00644 0.32934 0.34352 6 1PX -0.01628 -0.02020 0.07675 0.00045 0.01135 7 1PY 0.07107 -0.07215 -0.00057 -0.00554 0.00084 8 1PZ -0.00445 -0.01290 0.08495 0.01222 0.00408 9 3 C 1S 0.28105 -0.18020 -0.27223 0.11430 0.14501 10 1PX -0.01704 -0.05955 0.09336 0.04815 0.05595 11 1PY 0.05760 -0.01951 -0.07949 -0.12173 -0.08925 12 1PZ 0.07422 -0.06506 0.00681 0.04533 0.04998 13 4 C 1S 0.33141 -0.15620 -0.29610 -0.22921 -0.08624 14 1PX -0.01882 -0.12297 0.13771 0.01861 -0.07226 15 1PY -0.06140 0.01233 0.12179 -0.12282 -0.09183 16 1PZ 0.01847 -0.02611 0.06878 -0.03621 -0.03180 17 5 C 1S 0.22378 -0.25281 0.12025 -0.32419 -0.32853 18 1PX -0.01448 -0.03205 0.10342 0.03426 -0.03227 19 1PY -0.07406 0.07242 0.00698 0.00247 -0.00187 20 1PZ -0.00161 -0.01123 0.06224 0.01263 -0.00592 21 6 C 1S 0.21635 -0.30328 0.30665 -0.10491 -0.19173 22 1PX -0.05744 0.05994 -0.00565 0.04105 0.03413 23 1PY -0.02833 0.03377 -0.01905 -0.10198 -0.11313 24 1PZ -0.01324 0.01045 0.02659 0.04036 0.03929 25 7 H 1S 0.09782 -0.12033 0.10370 0.07374 0.06535 26 8 H 1S 0.08706 -0.09648 0.01264 0.14895 0.15948 27 9 H 1S 0.08030 -0.09510 0.05206 -0.14450 -0.15276 28 10 H 1S 0.07750 -0.11545 0.14384 -0.05123 -0.09552 29 11 C 1S 0.21628 0.30343 0.30652 -0.10512 0.19172 30 1PX 0.05740 0.05994 0.00560 -0.04121 0.03425 31 1PY -0.02837 -0.03385 -0.01911 -0.10203 0.11304 32 1PZ -0.01322 -0.01043 0.02661 0.04026 -0.03910 33 12 C 1S 0.22374 0.25286 0.12007 -0.32446 0.32827 34 1PX 0.01440 -0.03219 -0.10345 -0.03422 -0.03232 35 1PY -0.07404 -0.07241 0.00705 0.00248 0.00190 36 1PZ -0.00171 0.01115 0.06222 0.01267 0.00593 37 13 C 1S 0.33138 0.15612 -0.29625 -0.22928 0.08602 38 1PX 0.01884 -0.12304 -0.13752 -0.01863 -0.07217 39 1PY -0.06138 -0.01225 0.12183 -0.12287 0.09177 40 1PZ 0.01838 0.02613 0.06892 -0.03627 0.03194 41 14 C 1S 0.28100 0.18021 -0.27239 0.11440 -0.14507 42 1PX 0.01706 -0.05963 -0.09340 -0.04833 0.05606 43 1PY 0.05755 0.01947 -0.07948 -0.12178 0.08915 44 1PZ 0.07418 0.06506 0.00680 0.04525 -0.04980 45 15 C 1S 0.24093 0.24549 0.00646 0.32952 -0.34335 46 1PX 0.01636 -0.02013 -0.07680 -0.00043 0.01130 47 1PY 0.07102 0.07218 -0.00056 -0.00556 -0.00083 48 1PZ -0.00437 0.01298 0.08493 0.01221 -0.00402 49 16 C 1S 0.22704 0.29488 0.24831 0.18614 -0.16668 50 1PX 0.02443 0.01024 -0.04210 0.02915 -0.04070 51 1PY 0.02026 0.03440 0.05702 -0.09565 0.12135 52 1PZ -0.05640 -0.06077 0.00213 -0.03001 0.03162 53 17 H 1S 0.07747 0.11551 0.14379 -0.05132 0.09552 54 18 H 1S 0.08028 0.09511 0.05198 -0.14465 0.15264 55 19 H 1S 0.08702 0.09655 0.01264 0.14902 -0.15940 56 20 H 1S 0.09778 0.12041 0.10369 0.07375 -0.06525 57 21 H 1S 0.10176 -0.08229 -0.00644 0.16167 0.14264 58 22 H 1S 0.08139 -0.11295 0.11704 0.09084 0.08364 59 23 H 1S 0.08972 -0.12724 0.12852 -0.03823 -0.07786 60 24 H 1S 0.08922 -0.09090 0.05671 -0.15290 -0.14038 61 25 H 1S 0.08922 0.09093 0.05664 -0.15299 0.14025 62 26 H 1S 0.08970 0.12730 0.12845 -0.03831 0.07785 63 27 H 1S 0.08136 0.11303 0.11703 0.09085 -0.08354 64 28 H 1S 0.10171 0.08237 -0.00642 0.16175 -0.14257 65 29 H 1S 0.09523 0.06112 -0.11306 0.04989 -0.06027 66 30 H 1S 0.09522 -0.06115 -0.11292 0.04985 0.06022 6 7 8 9 10 O O O O O Eigenvalues -- -0.87605 -0.80833 -0.78616 -0.74729 -0.72256 1 1 C 1S -0.28245 -0.17676 -0.23913 -0.13702 -0.20843 2 1PX -0.07361 -0.08477 0.04333 0.08167 0.00349 3 1PY -0.05332 -0.11020 0.10457 0.14691 -0.04278 4 1PZ -0.06360 -0.06911 -0.08367 -0.06111 -0.10687 5 2 C 1S 0.11733 0.26700 -0.00400 -0.08957 0.24820 6 1PX -0.07372 -0.02710 -0.05906 -0.04646 0.00597 7 1PY 0.00874 -0.09976 0.00619 0.06206 -0.17012 8 1PZ -0.13413 -0.03840 -0.18336 -0.16553 -0.05944 9 3 C 1S 0.30212 -0.04831 0.24855 0.25568 -0.12958 10 1PX 0.05796 0.10152 0.03543 0.04625 0.02811 11 1PY 0.03456 -0.14851 -0.08157 0.00775 -0.20132 12 1PZ 0.01660 0.05751 -0.07491 -0.06537 0.03499 13 4 C 1S 0.21698 -0.10671 -0.19984 -0.01680 -0.22517 14 1PX 0.14152 0.12385 0.13059 -0.01865 -0.12657 15 1PY -0.03569 0.15375 -0.13863 -0.15022 0.07183 16 1PZ -0.01381 0.08182 -0.07250 -0.06912 0.03017 17 5 C 1S 0.16186 0.26927 -0.01630 -0.23313 0.07728 18 1PX -0.08027 -0.03508 0.18876 0.11466 0.13172 19 1PY -0.01419 0.09255 -0.00661 -0.09833 0.12217 20 1PZ -0.07720 -0.01802 0.03424 0.02725 0.06770 21 6 C 1S -0.21857 -0.16272 0.23918 0.25797 0.12980 22 1PX -0.06401 -0.07882 0.07338 0.13466 0.07513 23 1PY 0.07921 0.11146 0.09639 -0.00798 0.14829 24 1PZ -0.09291 -0.08540 -0.05626 0.00148 -0.05493 25 7 H 1S -0.12962 -0.08472 -0.15148 -0.10646 -0.14498 26 8 H 1S 0.05080 0.15198 0.01458 -0.04287 0.19266 27 9 H 1S 0.08067 0.15329 0.01472 -0.12983 0.08143 28 10 H 1S -0.12956 -0.09634 0.13375 0.15260 0.10391 29 11 C 1S 0.21849 -0.16272 0.23937 -0.25786 -0.12970 30 1PX -0.06416 0.07903 -0.07327 0.13464 0.07490 31 1PY -0.07924 0.11149 0.09659 0.00784 -0.14832 32 1PZ 0.09278 -0.08524 -0.05623 -0.00139 0.05482 33 12 C 1S -0.16191 0.26936 -0.01636 0.23302 -0.07725 34 1PX -0.08029 0.03521 -0.18888 0.11472 0.13153 35 1PY 0.01418 0.09256 -0.00648 0.09815 -0.12221 36 1PZ 0.07713 -0.01790 0.03426 -0.02704 -0.06769 37 13 C 1S -0.21696 -0.10675 -0.19989 0.01673 0.22509 38 1PX 0.14152 -0.12371 -0.13066 -0.01860 -0.12659 39 1PY 0.03554 0.15384 -0.13861 0.15003 -0.07180 40 1PZ 0.01372 0.08202 -0.07249 0.06929 -0.03013 41 14 C 1S -0.30202 -0.04845 0.24866 -0.25547 0.12955 42 1PX 0.05795 -0.10169 -0.03545 0.04614 0.02839 43 1PY -0.03455 -0.14852 -0.08155 -0.00783 0.20126 44 1PZ -0.01661 0.05746 -0.07499 0.06536 -0.03472 45 15 C 1S -0.11733 0.26700 -0.00403 0.08951 -0.24812 46 1PX -0.07385 0.02707 0.05928 -0.04663 0.00620 47 1PY -0.00876 -0.09977 0.00629 -0.06208 0.17001 48 1PZ 0.13407 -0.03845 -0.18344 0.16533 0.05957 49 16 C 1S 0.28243 -0.17682 -0.23930 0.13690 0.20830 50 1PX -0.07359 0.08472 -0.04318 0.08146 0.00349 51 1PY 0.05332 -0.11022 0.10480 -0.14696 0.04269 52 1PZ 0.06358 -0.06915 -0.08365 0.06098 0.10688 53 17 H 1S 0.12950 -0.09634 0.13387 -0.15255 -0.10384 54 18 H 1S -0.08068 0.15335 0.01464 0.12977 -0.08144 55 19 H 1S -0.05080 0.15196 0.01455 0.04283 -0.19262 56 20 H 1S 0.12959 -0.08473 -0.15157 0.10639 0.14492 57 21 H 1S 0.04122 0.16300 -0.02742 -0.08062 0.14591 58 22 H 1S -0.16026 -0.10406 -0.13937 -0.08304 -0.10880 59 23 H 1S -0.09215 -0.07862 0.15211 0.17226 0.10050 60 24 H 1S 0.05398 0.15454 -0.04326 -0.15007 0.07134 61 25 H 1S -0.05402 0.15456 -0.04329 0.14999 -0.07127 62 26 H 1S 0.09211 -0.07862 0.15220 -0.17219 -0.10043 63 27 H 1S 0.16025 -0.10410 -0.13949 0.08296 0.10872 64 28 H 1S -0.04124 0.16302 -0.02743 0.08054 -0.14583 65 29 H 1S -0.13780 -0.02209 0.17382 -0.16334 0.05516 66 30 H 1S 0.13789 -0.02195 0.17376 0.16350 -0.05527 11 12 13 14 15 O O O O O Eigenvalues -- -0.65397 -0.60365 -0.59977 -0.59960 -0.57571 1 1 C 1S 0.16790 -0.01915 -0.07283 -0.00358 0.03554 2 1PX -0.02175 -0.24290 -0.02992 0.00783 0.26984 3 1PY -0.00834 0.14286 -0.00930 0.00185 -0.17350 4 1PZ 0.13117 0.01044 -0.15904 0.26269 -0.02451 5 2 C 1S -0.14283 -0.01531 0.07616 -0.02528 -0.04580 6 1PX 0.02450 -0.24153 0.00057 -0.15399 0.23124 7 1PY 0.13187 0.15027 -0.02432 -0.18670 -0.08591 8 1PZ -0.03834 0.04456 0.11418 0.00064 -0.02001 9 3 C 1S 0.20866 0.02222 -0.17750 0.07175 -0.01123 10 1PX 0.05371 -0.04450 -0.08629 -0.13544 0.01982 11 1PY -0.02865 -0.00072 0.11891 -0.12546 0.04764 12 1PZ -0.19190 0.23162 0.19670 -0.14636 -0.17089 13 4 C 1S -0.16502 -0.07410 0.15033 -0.06782 0.03704 14 1PX 0.21539 0.09030 0.05151 -0.25889 0.03053 15 1PY -0.02653 -0.15591 0.00614 -0.02184 0.06346 16 1PZ -0.06447 0.14375 0.03368 -0.04762 -0.06638 17 5 C 1S 0.13044 0.00541 -0.07441 0.01728 0.02021 18 1PX 0.00018 0.04217 -0.02800 0.00258 -0.01016 19 1PY 0.09771 -0.10315 -0.19581 0.26944 0.08228 20 1PZ -0.01511 0.17332 -0.07188 0.18661 -0.24020 21 6 C 1S -0.16754 0.01167 0.07113 0.00315 -0.04592 22 1PX -0.14486 -0.19256 0.03875 0.07820 0.18231 23 1PY -0.03620 0.05396 -0.05162 0.18845 -0.09691 24 1PZ 0.03372 0.05770 -0.11833 0.25462 -0.15334 25 7 H 1S 0.14469 0.12150 -0.09819 0.12574 -0.13665 26 8 H 1S -0.09649 -0.19340 0.01530 -0.00473 0.12985 27 9 H 1S 0.10655 -0.11122 -0.09204 0.03736 0.15685 28 10 H 1S -0.11750 -0.00692 -0.03016 0.21668 -0.07661 29 11 C 1S -0.16755 0.01158 -0.06346 0.03227 0.04600 30 1PX 0.14501 0.19273 0.00251 -0.08731 0.18180 31 1PY -0.03635 0.05394 0.12461 0.15008 0.09684 32 1PZ 0.03391 0.05840 0.21296 0.18274 0.15360 33 12 C 1S 0.13044 0.00553 0.07494 -0.01502 -0.02028 34 1PX 0.00000 -0.04237 -0.02628 0.00929 -0.01051 35 1PY 0.09759 -0.10282 0.28984 0.16413 -0.08229 36 1PZ -0.01472 0.17378 0.14256 0.14011 0.23987 37 13 C 1S -0.16495 -0.07455 -0.16485 0.00039 -0.03675 38 1PX -0.21546 -0.08998 0.15424 0.21431 0.03089 39 1PY -0.02651 -0.15604 -0.01428 -0.01744 -0.06358 40 1PZ -0.06425 0.14374 -0.05074 -0.02949 0.06592 41 14 C 1S 0.20877 0.02267 0.19112 -0.00820 0.01103 42 1PX -0.05352 0.04421 -0.02247 0.15902 0.02001 43 1PY -0.02851 -0.00135 -0.16009 -0.06508 -0.04750 44 1PZ -0.19178 0.23135 -0.24035 -0.05194 0.17077 45 15 C 1S -0.14289 -0.01541 -0.07975 0.00847 0.04584 46 1PX -0.02409 0.24189 0.06366 0.13959 0.23150 47 1PY 0.13208 0.14998 -0.05549 -0.18035 0.08502 48 1PZ -0.03828 0.04455 -0.10375 0.04790 0.02063 49 16 C 1S 0.16788 -0.01906 0.06489 -0.03334 -0.03566 50 1PX 0.02184 0.24313 -0.03122 0.00503 0.26984 51 1PY -0.00830 0.14277 0.00870 -0.00249 0.17290 52 1PZ 0.13124 0.01114 0.25339 0.17331 0.02511 53 17 H 1S -0.11751 -0.00669 0.11703 0.18470 0.07690 54 18 H 1S 0.10639 -0.11123 0.09963 -0.00386 -0.15661 55 19 H 1S -0.09666 -0.19348 -0.01541 0.00207 -0.12976 56 20 H 1S 0.14480 0.12181 0.14111 0.07377 0.13663 57 21 H 1S -0.14548 0.06272 0.07693 0.14633 -0.09019 58 22 H 1S 0.10636 -0.17878 -0.09343 0.07739 0.21151 59 23 H 1S -0.15013 -0.11877 0.10946 -0.10244 0.15016 60 24 H 1S 0.09180 0.03258 -0.13121 0.20261 -0.06897 61 25 H 1S 0.09186 0.03314 0.20314 0.13005 0.06892 62 26 H 1S -0.15028 -0.11913 -0.14174 -0.04786 -0.14994 63 27 H 1S 0.10623 -0.17871 0.11751 0.03191 -0.21130 64 28 H 1S -0.14548 0.06265 -0.00962 0.16508 0.09070 65 29 H 1S 0.23332 -0.14247 0.27188 0.01439 -0.10036 66 30 H 1S 0.23337 -0.14297 -0.24131 0.12532 0.10024 16 17 18 19 20 O O O O O Eigenvalues -- -0.55669 -0.52098 -0.51821 -0.50683 -0.49065 1 1 C 1S 0.01305 0.02426 0.08501 0.02556 0.02306 2 1PX -0.08853 -0.19485 -0.04751 0.09988 0.08886 3 1PY -0.16457 -0.12956 0.07813 -0.14113 0.06330 4 1PZ 0.06675 0.08438 -0.24227 -0.16677 0.03213 5 2 C 1S -0.01316 -0.00536 -0.01973 0.02982 -0.01456 6 1PX -0.10785 -0.19331 0.11827 0.16880 -0.27617 7 1PY -0.03086 0.10180 0.28938 0.20648 0.17878 8 1PZ 0.23340 0.17966 -0.07572 -0.02979 -0.11252 9 3 C 1S -0.02336 0.05834 0.00734 0.02625 0.06811 10 1PX -0.13912 -0.03966 0.09970 -0.04222 0.02869 11 1PY 0.16334 0.03773 -0.14517 0.07480 -0.21501 12 1PZ 0.03151 0.02708 0.01402 0.19250 0.17542 13 4 C 1S -0.03300 -0.07014 -0.19181 -0.07232 -0.02133 14 1PX 0.06145 -0.04170 -0.09292 -0.13165 -0.04072 15 1PY -0.15414 -0.10727 0.01604 -0.24295 0.12209 16 1PZ -0.17887 -0.09099 0.03414 0.00021 0.07478 17 5 C 1S 0.03590 -0.01617 0.04925 0.01606 -0.02327 18 1PX 0.25320 0.25914 0.11048 0.06351 -0.14964 19 1PY 0.09352 0.12192 0.06466 0.27509 0.16777 20 1PZ -0.20992 -0.19820 0.05937 0.18410 -0.19121 21 6 C 1S -0.02411 -0.01625 -0.01265 -0.04887 -0.02825 22 1PX 0.06397 0.09648 -0.18966 0.02942 0.23768 23 1PY 0.11372 0.11676 -0.18840 0.02145 -0.18247 24 1PZ -0.18018 -0.19173 -0.18232 0.00443 -0.01962 25 7 H 1S 0.05896 0.12966 -0.05143 -0.14128 -0.00645 26 8 H 1S -0.10876 -0.19445 -0.05998 0.01576 -0.19885 27 9 H 1S 0.22059 0.21142 0.05245 0.05826 0.12856 28 10 H 1S -0.04146 -0.03291 -0.23950 -0.00361 -0.01595 29 11 C 1S -0.02419 0.01613 0.01256 -0.04888 -0.02827 30 1PX -0.06381 0.09614 -0.18972 -0.02926 -0.23811 31 1PY 0.11394 -0.11699 0.18848 0.02167 -0.18259 32 1PZ -0.18038 0.19178 0.18228 0.00376 -0.01974 33 12 C 1S 0.03597 0.01624 -0.04922 0.01605 -0.02326 34 1PX -0.25298 0.25880 0.11030 -0.06413 0.15037 35 1PY 0.09409 -0.12189 -0.06435 0.27526 0.16808 36 1PZ -0.21008 0.19872 -0.05930 0.18427 -0.19111 37 13 C 1S -0.03295 0.06999 0.19169 -0.07276 -0.02139 38 1PX -0.06168 -0.04129 -0.09276 0.13180 0.04085 39 1PY -0.15387 0.10652 -0.01630 -0.24339 0.12232 40 1PZ -0.17889 0.09122 -0.03386 -0.00017 0.07504 41 14 C 1S -0.02344 -0.05835 -0.00726 0.02639 0.06812 42 1PX 0.13915 -0.03949 0.09981 0.04212 -0.02917 43 1PY 0.16327 -0.03741 0.14505 0.07477 -0.21551 44 1PZ 0.03144 -0.02681 -0.01348 0.19242 0.17568 45 15 C 1S -0.01321 0.00543 0.01971 0.02985 -0.01453 46 1PX 0.10719 -0.19387 0.11781 -0.16842 0.27672 47 1PY -0.03133 -0.10126 -0.28926 0.20720 0.17892 48 1PZ 0.23347 -0.18000 0.07542 -0.02914 -0.11253 49 16 C 1S 0.01307 -0.02426 -0.08495 0.02570 0.02311 50 1PX 0.08801 -0.19507 -0.04788 -0.09920 -0.08905 51 1PY -0.16505 0.12952 -0.07850 -0.14116 0.06362 52 1PZ 0.06656 -0.08468 0.24210 -0.16718 0.03201 53 17 H 1S -0.04159 0.03292 0.23949 -0.00395 -0.01590 54 18 H 1S 0.22068 -0.21134 -0.05230 0.05877 0.12868 55 19 H 1S -0.10851 0.19473 0.05989 0.01533 -0.19902 56 20 H 1S 0.05875 -0.13003 0.05132 -0.14102 -0.00658 57 21 H 1S 0.13769 0.09518 -0.19887 -0.18650 0.02488 58 22 H 1S 0.03351 -0.02640 -0.08769 0.06829 0.05021 59 23 H 1S 0.09280 0.12256 0.01700 -0.01473 0.13746 60 24 H 1S -0.12626 -0.13001 0.04520 0.20167 0.00674 61 25 H 1S -0.12635 0.13060 -0.04501 0.20142 0.00683 62 26 H 1S 0.09294 -0.12263 -0.01697 -0.01448 0.13749 63 27 H 1S 0.03377 0.02665 0.08785 0.06796 0.05024 64 28 H 1S 0.13752 -0.09558 0.19865 -0.18647 0.02475 65 29 H 1S -0.07988 -0.00328 -0.02976 -0.14222 -0.05048 66 30 H 1S -0.08005 0.00297 0.02956 -0.14237 -0.05030 21 22 23 24 25 O O O O O Eigenvalues -- -0.47887 -0.46313 -0.46298 -0.45458 -0.44049 1 1 C 1S 0.00096 -0.00483 0.04619 0.02224 0.00377 2 1PX -0.14958 -0.01809 -0.21015 -0.28174 0.00848 3 1PY 0.04408 -0.28671 0.02821 0.12708 0.05030 4 1PZ 0.07707 -0.15261 -0.19918 -0.01516 0.05648 5 2 C 1S -0.03315 0.00410 0.00445 0.06334 0.01504 6 1PX 0.13919 0.21236 0.00108 0.16300 0.18373 7 1PY -0.22642 0.10780 0.08107 0.11744 0.04737 8 1PZ 0.06868 0.20405 0.21312 -0.11563 -0.21743 9 3 C 1S -0.05955 0.03622 -0.02870 -0.04055 -0.01422 10 1PX -0.00144 -0.04764 -0.02494 0.11441 0.02300 11 1PY 0.01813 0.22790 -0.09707 -0.03540 0.05772 12 1PZ -0.29283 -0.04467 -0.23183 0.03845 0.19166 13 4 C 1S -0.02354 0.01034 -0.04157 0.03936 0.00653 14 1PX 0.01901 -0.03286 -0.24621 -0.15744 0.01342 15 1PY 0.05289 -0.20108 0.09898 0.07929 -0.09169 16 1PZ -0.01342 -0.06418 -0.01435 -0.11800 -0.05442 17 5 C 1S 0.02102 -0.01036 -0.02583 -0.05229 -0.01330 18 1PX 0.18092 0.09960 -0.01486 0.10394 0.23296 19 1PY -0.26162 0.03713 0.08780 0.12340 0.00949 20 1PZ 0.00898 0.27618 0.12712 -0.20418 -0.19408 21 6 C 1S 0.04794 -0.00979 0.04443 0.00257 -0.01974 22 1PX -0.24420 -0.03231 0.00678 0.01428 -0.12906 23 1PY 0.07746 0.22730 -0.13691 0.05656 0.13028 24 1PZ -0.13639 -0.01609 -0.20376 0.16927 0.19276 25 7 H 1S 0.12202 -0.11382 0.02935 0.16315 0.03172 26 8 H 1S 0.14126 0.00250 -0.10027 0.10164 0.15410 27 9 H 1S -0.07121 -0.11020 -0.04144 0.17171 0.16753 28 10 H 1S -0.10625 0.06933 -0.14583 0.12770 0.10898 29 11 C 1S -0.04802 0.01338 0.04347 0.00251 0.01992 30 1PX -0.24444 -0.03293 -0.00447 -0.01416 -0.12759 31 1PY -0.07667 -0.23719 -0.11787 0.05665 -0.13133 32 1PZ 0.13642 -0.00107 -0.20406 0.17004 -0.19285 33 12 C 1S -0.02100 0.00817 -0.02666 -0.05237 0.01345 34 1PX 0.18117 0.10024 0.00719 -0.10399 0.23157 35 1PY 0.26123 -0.02963 0.09075 0.12402 -0.00943 36 1PZ -0.00831 -0.26453 0.14950 -0.20440 0.19339 37 13 C 1S 0.02365 -0.01369 -0.04049 0.03942 -0.00665 38 1PX 0.01851 -0.01221 0.24810 0.15735 0.01468 39 1PY -0.05344 0.20825 0.08202 0.07913 0.09129 40 1PZ 0.01344 0.06299 -0.01971 -0.11831 0.05416 41 14 C 1S 0.05959 -0.03848 -0.02561 -0.04059 0.01390 42 1PX -0.00180 -0.04576 0.02903 -0.11464 0.02388 43 1PY -0.01760 -0.23486 -0.07788 -0.03504 -0.05809 44 1PZ 0.29289 0.02527 -0.23454 0.03880 -0.19135 45 15 C 1S 0.03314 -0.00370 0.00488 0.06345 -0.01511 46 1PX 0.13915 0.21117 -0.01835 -0.16322 0.18328 47 1PY 0.22606 -0.10064 0.08973 0.11800 -0.04879 48 1PZ -0.06824 -0.18565 0.22945 -0.11605 0.21633 49 16 C 1S -0.00110 0.00861 0.04562 0.02227 -0.00353 50 1PX -0.14984 -0.00029 0.21096 0.28189 0.00810 51 1PY -0.04441 0.28747 0.00459 0.12696 -0.04826 52 1PZ -0.07696 0.13596 -0.21133 -0.01498 -0.05645 53 17 H 1S 0.10666 -0.08095 -0.13936 0.12811 -0.10993 54 18 H 1S 0.07107 0.10629 -0.05031 0.17202 -0.16632 55 19 H 1S -0.14099 -0.01066 -0.09997 0.10193 -0.15315 56 20 H 1S -0.12217 0.11590 0.01961 0.16312 -0.03148 57 21 H 1S 0.03522 -0.08198 0.03967 -0.16011 -0.17278 58 22 H 1S -0.07860 0.04425 -0.18159 -0.21489 0.00834 59 23 H 1S -0.03540 -0.04246 0.15689 -0.08807 -0.20563 60 24 H 1S -0.14818 0.12725 0.10280 -0.12446 -0.18319 61 25 H 1S 0.14820 -0.11839 0.11320 -0.12472 0.18265 62 26 H 1S 0.03514 0.05515 0.15287 -0.08864 0.20505 63 27 H 1S 0.07897 -0.05899 -0.17746 -0.21498 -0.00875 64 28 H 1S -0.03526 0.08471 0.03290 -0.16051 0.17268 65 29 H 1S -0.17257 0.00185 0.17120 -0.03005 0.16050 66 30 H 1S 0.17245 0.01226 0.17087 -0.02960 -0.16101 26 27 28 29 30 O O O O O Eigenvalues -- -0.43750 -0.43075 -0.42842 -0.41292 -0.40079 1 1 C 1S 0.03652 0.00390 0.02373 0.02087 0.03089 2 1PX 0.16509 0.02645 -0.25965 0.23106 0.14914 3 1PY 0.31899 0.05500 0.11168 0.15303 -0.14268 4 1PZ -0.06241 -0.26793 -0.21027 -0.17952 -0.14983 5 2 C 1S -0.01991 0.03935 0.03471 0.00497 0.02112 6 1PX -0.05303 -0.03002 0.17827 -0.16106 -0.08788 7 1PY -0.19397 0.02611 0.03131 -0.15039 0.16814 8 1PZ -0.08491 0.24043 0.17089 0.16569 0.08118 9 3 C 1S -0.03469 -0.00361 -0.04252 0.02167 0.00016 10 1PX -0.14007 0.00157 0.00136 -0.10119 0.00915 11 1PY -0.00971 0.16976 0.08493 0.11812 -0.19839 12 1PZ 0.01574 -0.07248 -0.17159 -0.05891 -0.04014 13 4 C 1S -0.03486 -0.00837 0.03127 -0.01970 0.01915 14 1PX -0.11564 0.22659 0.00444 -0.02525 -0.19914 15 1PY -0.07390 0.01179 0.05601 -0.12716 0.14597 16 1PZ -0.09331 -0.14896 -0.05533 -0.09392 0.03746 17 5 C 1S 0.03086 -0.01786 -0.05146 0.00987 0.02386 18 1PX 0.14679 -0.18126 -0.14188 0.14712 0.20310 19 1PY 0.09857 0.08551 0.15685 0.08808 -0.12870 20 1PZ -0.04241 -0.07719 -0.15073 -0.02974 -0.05858 21 6 C 1S 0.03668 0.00579 0.00834 0.03683 0.02725 22 1PX -0.25324 0.06864 0.14389 -0.21386 -0.20848 23 1PY -0.28789 -0.10592 -0.09401 -0.17570 0.15221 24 1PZ 0.02060 0.30403 0.20989 0.13710 0.09560 25 7 H 1S -0.06246 -0.16336 0.04570 -0.20321 -0.18481 26 8 H 1S 0.08060 -0.08711 0.04970 -0.06971 -0.15731 27 9 H 1S 0.13234 0.02489 0.09830 0.11163 0.03706 28 10 H 1S -0.18759 0.16533 0.14440 -0.05760 0.06138 29 11 C 1S 0.03655 0.00569 -0.00833 -0.03685 0.02722 30 1PX 0.25330 -0.06774 0.14498 -0.21388 0.20849 31 1PY -0.28781 -0.10535 0.09467 0.17562 0.15304 32 1PZ 0.02206 0.30129 -0.21304 -0.13736 0.09612 33 12 C 1S 0.03070 -0.01724 0.05158 -0.00993 0.02400 34 1PX -0.14765 0.18031 -0.14414 0.14732 -0.20292 35 1PY 0.09922 0.08359 -0.15732 -0.08792 -0.12957 36 1PZ -0.04397 -0.07522 0.15138 0.02989 -0.05909 37 13 C 1S -0.03476 -0.00865 -0.03115 0.01964 0.01910 38 1PX 0.11544 -0.22666 0.00732 -0.02526 0.19902 39 1PY -0.07426 0.01164 -0.05627 0.12675 0.14710 40 1PZ -0.09370 -0.14804 0.05655 0.09399 0.03796 41 14 C 1S -0.03486 -0.00316 0.04245 -0.02171 0.00003 42 1PX 0.13988 -0.00138 0.00121 -0.10126 -0.00982 43 1PY -0.00954 0.16873 -0.08675 -0.11770 -0.19957 44 1PZ 0.01706 -0.07097 0.17230 0.05870 -0.04029 45 15 C 1S -0.01973 0.03887 -0.03511 -0.00502 0.02124 46 1PX 0.05202 0.03207 0.17790 -0.16105 0.08811 47 1PY -0.19357 0.02521 -0.03182 0.15029 0.16916 48 1PZ -0.08615 0.23886 -0.17344 -0.16587 0.08143 49 16 C 1S 0.03655 0.00361 -0.02371 -0.02091 0.03088 50 1PX -0.16468 -0.02899 -0.25942 0.23112 -0.14922 51 1PY 0.31981 0.05407 -0.11167 -0.15299 -0.14358 52 1PZ -0.06220 -0.26547 0.21271 0.17979 -0.15021 53 17 H 1S -0.18677 0.16359 -0.14645 0.05737 0.06204 54 18 H 1S 0.13363 0.02363 -0.09841 -0.11167 0.03649 55 19 H 1S 0.08132 -0.08776 -0.04858 0.07015 -0.15794 56 20 H 1S -0.06235 -0.16373 -0.04384 0.20363 -0.18512 57 21 H 1S 0.08940 0.11838 -0.02815 0.20713 0.00792 58 22 H 1S -0.02371 -0.09961 -0.27267 0.03376 0.12117 59 23 H 1S -0.09274 -0.12207 -0.02200 -0.16146 -0.18893 60 24 H 1S -0.01559 0.04871 0.00424 -0.02137 -0.16732 61 25 H 1S -0.01673 0.04885 -0.00452 0.02180 -0.16785 62 26 H 1S -0.09392 -0.12146 0.02345 0.16185 -0.18922 63 27 H 1S -0.02394 -0.09668 0.27339 -0.03408 0.12161 64 28 H 1S 0.08858 0.11897 0.02689 -0.20718 0.00747 65 29 H 1S -0.06305 0.02700 -0.09526 -0.02206 0.07014 66 30 H 1S -0.06207 0.02768 0.09488 0.02198 0.06985 31 32 33 34 35 O O O V V Eigenvalues -- -0.39506 -0.31304 -0.27746 0.01759 0.04899 1 1 C 1S 0.01130 0.01206 -0.02536 -0.03336 0.03228 2 1PX 0.07120 -0.04391 0.05282 0.03336 -0.01478 3 1PY -0.18155 -0.00471 0.04720 0.04345 -0.01392 4 1PZ -0.13768 -0.06484 0.03965 0.05806 -0.03263 5 2 C 1S 0.02959 -0.04434 -0.01369 0.04067 0.04578 6 1PX -0.08251 0.13089 -0.07426 -0.04234 -0.04471 7 1PY 0.19245 -0.06509 -0.04492 0.03127 0.05453 8 1PZ 0.11589 0.09421 0.03487 -0.01279 -0.08857 9 3 C 1S -0.02536 0.03654 -0.06983 -0.13586 0.00422 10 1PX 0.08601 -0.29241 0.49954 0.58821 -0.18603 11 1PY -0.22407 -0.08712 0.21500 0.24142 -0.08111 12 1PZ -0.08734 -0.07971 -0.06714 -0.01541 -0.02270 13 4 C 1S -0.02706 -0.05205 0.04622 -0.03369 0.07690 14 1PX 0.03198 0.02468 -0.11351 0.06957 0.00190 15 1PY 0.23849 -0.16289 -0.17625 0.10080 0.24694 16 1PZ 0.09119 0.50343 0.27525 -0.16737 -0.58449 17 5 C 1S 0.03330 0.02211 -0.03843 -0.03359 -0.02131 18 1PX -0.00816 -0.03368 0.09039 0.03910 -0.01205 19 1PY -0.20807 -0.00423 0.09617 0.04288 0.02548 20 1PZ -0.13781 -0.15896 -0.00591 0.03599 0.01045 21 6 C 1S 0.00753 -0.01914 -0.01615 -0.00577 0.04130 22 1PX -0.05066 0.06797 0.00556 -0.00803 -0.06508 23 1PY 0.16240 -0.03195 -0.02761 0.00737 0.04829 24 1PZ 0.14556 0.06721 0.01917 -0.00191 -0.03565 25 7 H 1S -0.14845 -0.00423 -0.01343 0.00016 0.00564 26 8 H 1S -0.17558 0.06671 -0.05279 -0.05997 -0.00295 27 9 H 1S -0.01565 0.11897 0.08317 -0.03705 -0.10249 28 10 H 1S 0.15058 0.04908 -0.00949 -0.00752 -0.01152 29 11 C 1S -0.00741 -0.01908 -0.01604 0.00582 -0.04123 30 1PX -0.04986 -0.06787 -0.00540 -0.00793 -0.06503 31 1PY -0.16167 -0.03186 -0.02753 -0.00727 -0.04814 32 1PZ -0.14541 0.06706 0.01903 0.00184 0.03548 33 12 C 1S -0.03321 0.02208 -0.03844 0.03353 0.02125 34 1PX -0.00886 0.03345 -0.09033 0.03902 -0.01211 35 1PY 0.20746 -0.00405 0.09620 -0.04283 -0.02535 36 1PZ 0.13779 -0.15906 -0.00574 -0.03597 -0.01048 37 13 C 1S 0.02714 -0.05192 0.04637 0.03380 -0.07672 38 1PX 0.03281 -0.02424 0.11368 0.06962 0.00233 39 1PY -0.23776 -0.16347 -0.17612 -0.10065 -0.24745 40 1PZ -0.09127 0.50367 0.27434 0.16652 0.58464 41 14 C 1S 0.02535 0.03673 -0.06965 0.13571 -0.00445 42 1PX 0.08595 0.29307 -0.49890 0.58781 -0.18678 43 1PY 0.22307 -0.08747 0.21527 -0.24191 0.08148 44 1PZ 0.08736 -0.07924 -0.06775 0.01615 0.02239 45 15 C 1S -0.02950 -0.04434 -0.01365 -0.04063 -0.04571 46 1PX -0.08213 -0.13114 0.07419 -0.04237 -0.04476 47 1PY -0.19157 -0.06500 -0.04491 -0.03114 -0.05446 48 1PZ -0.11579 0.09393 0.03487 0.01264 0.08839 49 16 C 1S -0.01118 0.01211 -0.02526 0.03334 -0.03228 50 1PX 0.07065 0.04397 -0.05271 0.03331 -0.01482 51 1PY 0.18082 -0.00465 0.04713 -0.04337 0.01397 52 1PZ 0.13728 -0.06482 0.03952 -0.05802 0.03265 53 17 H 1S -0.15039 0.04902 -0.00955 0.00749 0.01149 54 18 H 1S 0.01594 0.11913 0.08305 0.03691 0.10259 55 19 H 1S 0.17485 0.06683 -0.05286 0.06001 0.00282 56 20 H 1S 0.14769 -0.00419 -0.01344 -0.00014 -0.00563 57 21 H 1S 0.00712 -0.04992 0.11336 0.09380 -0.02688 58 22 H 1S 0.07881 -0.05037 0.01975 0.01341 0.00413 59 23 H 1S -0.14168 -0.01326 -0.01235 -0.00232 0.00064 60 24 H 1S -0.16085 -0.09323 -0.01835 0.02981 0.05348 61 25 H 1S 0.16013 -0.09345 -0.01840 -0.02974 -0.05366 62 26 H 1S 0.14096 -0.01334 -0.01235 0.00231 -0.00066 63 27 H 1S -0.07829 -0.05037 0.01972 -0.01338 -0.00410 64 28 H 1S -0.00697 -0.05006 0.11331 -0.09383 0.02705 65 29 H 1S -0.10899 0.06799 0.11530 0.01647 0.08251 66 30 H 1S 0.10930 0.06797 0.11536 -0.01637 -0.08236 36 37 38 39 40 V V V V V Eigenvalues -- 0.15166 0.15301 0.15729 0.15873 0.16432 1 1 C 1S -0.04422 0.02853 0.10625 -0.04781 -0.14699 2 1PX -0.07200 0.16284 -0.11586 0.20495 0.03047 3 1PY -0.24989 0.37742 -0.07805 0.31901 0.01084 4 1PZ 0.04627 0.02078 -0.22885 0.17639 0.26105 5 2 C 1S -0.04232 0.07698 -0.07919 0.11637 0.03058 6 1PX 0.00044 0.07644 -0.12960 0.15572 0.15210 7 1PY -0.09975 0.19381 -0.10741 0.19332 0.00617 8 1PZ -0.00472 0.09571 -0.24364 0.26405 0.30239 9 3 C 1S -0.00165 0.04132 -0.05842 0.01891 0.08134 10 1PX 0.03999 -0.08503 -0.00261 -0.05507 0.10597 11 1PY -0.13930 0.14854 0.05894 -0.08661 -0.15179 12 1PZ 0.01205 0.00762 -0.08859 0.04951 0.13524 13 4 C 1S -0.03204 -0.03319 -0.06958 0.04706 -0.08338 14 1PX 0.21386 0.02256 -0.04843 0.09103 -0.09700 15 1PY -0.05360 0.15858 -0.10796 0.07732 -0.13755 16 1PZ -0.09598 0.08140 -0.01166 -0.01297 -0.08526 17 5 C 1S 0.10457 -0.07592 -0.09108 0.05227 -0.02589 18 1PX 0.25622 -0.05561 -0.30355 0.19083 -0.26983 19 1PY -0.16870 0.16438 0.10992 -0.03482 -0.00262 20 1PZ 0.11359 -0.02800 -0.16234 0.08031 -0.14125 21 6 C 1S -0.04102 -0.05048 0.08991 -0.12484 0.14724 22 1PX 0.17322 -0.00012 -0.24357 0.22532 -0.24681 23 1PY -0.35311 0.34671 0.17465 0.09386 -0.00847 24 1PZ 0.18817 -0.14550 -0.15785 0.02650 -0.00648 25 7 H 1S 0.00404 0.00679 0.01858 -0.00397 -0.08666 26 8 H 1S -0.04358 0.06451 -0.01996 0.03817 -0.00549 27 9 H 1S 0.02428 -0.07834 -0.01164 -0.05070 0.02886 28 10 H 1S 0.00631 -0.06772 0.10523 -0.12132 0.00466 29 11 C 1S 0.04060 -0.05107 0.09014 0.12433 0.14658 30 1PX 0.17416 -0.00168 0.24414 0.22417 0.24590 31 1PY 0.35741 0.34275 0.17365 -0.09418 -0.00819 32 1PZ -0.18965 -0.14291 -0.15726 -0.02605 -0.00657 33 12 C 1S -0.10559 -0.07462 -0.09107 -0.05198 -0.02593 34 1PX 0.25760 0.05256 0.30372 0.18975 0.26908 35 1PY 0.17058 0.16233 0.10961 0.03448 -0.00255 36 1PZ -0.11385 -0.02632 -0.16191 -0.07951 -0.14067 37 13 C 1S 0.03151 -0.03351 -0.06948 -0.04686 -0.08285 38 1PX 0.21376 -0.02504 0.04851 0.09076 0.09654 39 1PY 0.05515 0.15809 -0.10812 -0.07665 -0.13729 40 1PZ 0.09671 0.08026 -0.01185 0.01312 -0.08490 41 14 C 1S 0.00197 0.04134 -0.05862 -0.01867 0.08075 42 1PX 0.04110 0.08471 0.00265 -0.05472 -0.10608 43 1PY 0.14119 0.14673 0.05920 0.08685 -0.15132 44 1PZ -0.01211 0.00805 -0.08893 -0.04942 0.13434 45 15 C 1S 0.04318 0.07668 -0.07961 -0.11595 0.03037 46 1PX -0.00011 -0.07654 0.13035 0.15523 -0.15146 47 1PY 0.10196 0.19295 -0.10810 -0.19256 0.00576 48 1PZ 0.00542 0.09622 -0.24493 -0.26340 0.30083 49 16 C 1S 0.04471 0.02786 0.10650 0.04760 -0.14607 50 1PX -0.07342 -0.16190 0.11677 0.20410 -0.03043 51 1PY 0.25428 0.37503 -0.07947 -0.31824 0.01080 52 1PZ -0.04617 0.02193 -0.22962 -0.17592 0.25950 53 17 H 1S -0.00693 -0.06783 0.10563 0.12085 0.00475 54 18 H 1S -0.02532 -0.07821 -0.01142 0.05064 0.02875 55 19 H 1S 0.04426 0.06404 -0.02018 -0.03802 -0.00554 56 20 H 1S -0.00394 0.00680 0.01866 0.00397 -0.08626 57 21 H 1S -0.05498 0.09263 0.01555 0.02974 -0.05440 58 22 H 1S -0.09140 0.04548 0.11108 -0.06785 -0.01513 59 23 H 1S -0.01900 -0.00639 0.00991 -0.02292 0.07760 60 24 H 1S 0.07632 -0.05989 -0.01158 0.01064 0.00952 61 25 H 1S -0.07697 -0.05892 -0.01156 -0.01077 0.00942 62 26 H 1S 0.01894 -0.00661 0.00988 0.02280 0.07724 63 27 H 1S 0.09210 0.04429 0.11118 0.06754 -0.01491 64 28 H 1S 0.05617 0.09205 0.01541 -0.02961 -0.05424 65 29 H 1S 0.04204 0.03415 -0.04215 -0.04610 0.01660 66 30 H 1S -0.04177 0.03452 -0.04186 0.04616 0.01666 41 42 43 44 45 V V V V V Eigenvalues -- 0.16550 0.17530 0.18035 0.18378 0.18457 1 1 C 1S 0.19041 -0.09552 0.11292 -0.12097 -0.00661 2 1PX -0.00355 -0.11418 0.04738 -0.00862 -0.04390 3 1PY 0.08550 -0.19159 0.09022 -0.00490 -0.08699 4 1PZ -0.30918 0.11676 -0.14892 0.15633 0.03263 5 2 C 1S -0.03570 0.00685 -0.13723 0.16635 -0.05877 6 1PX -0.14323 -0.08207 0.12157 -0.06255 0.04259 7 1PY -0.04611 0.02038 -0.25608 0.34132 -0.12954 8 1PZ -0.26398 -0.01525 0.12057 -0.14575 0.09271 9 3 C 1S -0.13027 0.12806 0.08953 -0.17368 0.02656 10 1PX -0.04913 -0.08435 0.14566 -0.12336 0.07210 11 1PY 0.05196 0.26188 -0.28066 0.19078 -0.15435 12 1PZ -0.13020 0.05324 0.11880 -0.22424 0.12119 13 4 C 1S 0.14392 -0.03766 -0.07283 -0.15623 0.35625 14 1PX 0.09421 0.04161 0.22989 -0.13923 0.03802 15 1PY 0.05368 0.31611 -0.18714 -0.10071 0.18962 16 1PZ 0.10477 0.13614 -0.09408 -0.02761 0.11044 17 5 C 1S -0.00751 -0.11118 -0.02592 0.09895 -0.18233 18 1PX 0.21741 0.03307 -0.08119 -0.09947 0.12848 19 1PY 0.04402 0.21903 0.03768 -0.19902 0.31604 20 1PZ 0.10745 0.09958 -0.13077 -0.03353 0.15091 21 6 C 1S -0.16140 0.14971 -0.03370 -0.00458 0.10811 22 1PX 0.23355 -0.19630 -0.00559 -0.00049 -0.13058 23 1PY 0.13113 -0.14333 0.16086 -0.10017 -0.00543 24 1PZ -0.05842 0.08877 -0.13595 0.06122 0.05981 25 7 H 1S 0.09207 -0.07765 0.05480 -0.04123 -0.04190 26 8 H 1S -0.01317 0.08230 -0.10886 0.07654 -0.03284 27 9 H 1S -0.03790 0.01716 -0.09306 0.07845 0.00697 28 10 H 1S -0.00524 -0.02591 0.05806 0.01227 -0.08601 29 11 C 1S 0.16227 0.14967 0.03375 -0.00659 -0.10795 30 1PX 0.23488 0.19601 -0.00591 -0.00191 -0.13042 31 1PY -0.13150 -0.14343 -0.16166 -0.09949 0.00717 32 1PZ 0.05839 0.08876 0.13624 0.05950 -0.06094 33 12 C 1S 0.00722 -0.11134 0.02640 0.10197 0.18059 34 1PX 0.21890 -0.03311 -0.08114 0.10172 0.12644 35 1PY -0.04393 0.21933 -0.03858 -0.20441 -0.31243 36 1PZ -0.10814 0.10007 0.13059 -0.03700 -0.15057 37 13 C 1S -0.14444 -0.03725 0.07221 -0.16256 -0.35381 38 1PX 0.09462 -0.04162 0.23053 0.13871 0.03562 39 1PY -0.05414 0.31626 0.18674 -0.10501 -0.18737 40 1PZ -0.10515 0.13656 0.09393 -0.03020 -0.10980 41 14 C 1S 0.13081 0.12807 -0.09034 -0.17374 -0.02320 42 1PX -0.04975 0.08442 0.14665 0.12436 0.07032 43 1PY -0.05243 0.26157 0.28154 0.19190 0.15154 44 1PZ 0.13077 0.05357 -0.11959 -0.22551 -0.11701 45 15 C 1S 0.03567 0.00663 0.13808 0.16675 0.05577 46 1PX -0.14383 0.08213 0.12221 0.06312 0.04175 47 1PY 0.04580 0.01996 0.25777 0.34241 0.12361 48 1PZ 0.26509 -0.01522 -0.12094 -0.14633 -0.09010 49 16 C 1S -0.19102 -0.09530 -0.11359 -0.12039 0.00862 50 1PX -0.00370 0.11396 0.04724 0.00752 -0.04383 51 1PY -0.08605 -0.19179 -0.09055 -0.00316 0.08695 52 1PZ 0.31011 0.11634 0.14981 0.15519 -0.03528 53 17 H 1S 0.00541 -0.02600 -0.05809 0.01404 0.08587 54 18 H 1S 0.03807 0.01700 0.09323 0.07789 -0.00818 55 19 H 1S 0.01321 0.08224 0.10920 0.07653 0.03160 56 20 H 1S -0.09252 -0.07760 -0.05503 -0.04027 0.04260 57 21 H 1S 0.04277 -0.05420 -0.01518 0.09477 -0.06570 58 22 H 1S 0.03433 0.03228 -0.02568 0.04329 -0.01635 59 23 H 1S -0.08542 0.08436 -0.05738 0.03616 0.07077 60 24 H 1S -0.00807 -0.13216 0.09043 0.01876 -0.12465 61 25 H 1S 0.00801 -0.13228 -0.09033 0.02139 0.12408 62 26 H 1S 0.08584 0.08435 0.05757 0.03464 -0.07140 63 27 H 1S -0.03429 0.03229 0.02581 0.04340 0.01565 64 28 H 1S -0.04313 -0.05422 0.01569 0.09585 0.06412 65 29 H 1S -0.00819 0.02037 0.06717 -0.01211 -0.05672 66 30 H 1S 0.00821 0.02029 -0.06725 -0.01079 0.05690 46 47 48 49 50 V V V V V Eigenvalues -- 0.20348 0.20640 0.20929 0.21306 0.21420 1 1 C 1S -0.03148 -0.04617 -0.02705 0.00735 -0.06754 2 1PX 0.17301 -0.20453 0.02197 0.02111 -0.02948 3 1PY -0.14060 0.09798 -0.00954 0.02020 -0.03776 4 1PZ -0.00868 0.07313 0.01615 -0.00686 0.11917 5 2 C 1S -0.08110 0.03624 -0.01496 0.08351 0.06459 6 1PX 0.31987 -0.17258 -0.10121 0.13035 0.09772 7 1PY 0.01731 0.13901 -0.00912 0.03005 0.14439 8 1PZ -0.14270 0.03335 0.08719 -0.12461 -0.09028 9 3 C 1S 0.15780 -0.18180 0.07052 -0.10767 -0.19703 10 1PX -0.00056 -0.04296 -0.00737 0.01133 -0.05458 11 1PY 0.06818 -0.07377 0.12630 -0.12505 -0.16727 12 1PZ 0.01521 -0.11732 0.08370 -0.15439 -0.12382 13 4 C 1S -0.09502 -0.04306 -0.12286 0.06076 0.26157 14 1PX -0.06870 0.35201 -0.10088 0.05558 0.21565 15 1PY 0.08429 -0.14604 0.08766 -0.20395 -0.08032 16 1PZ 0.02712 0.01270 0.03677 -0.08000 0.03771 17 5 C 1S 0.01981 -0.07340 0.00896 -0.03648 -0.14204 18 1PX -0.02645 0.01181 0.12419 -0.15577 0.16155 19 1PY -0.00997 0.11199 -0.05082 -0.08653 0.21595 20 1PZ -0.01457 -0.06663 -0.26045 0.17067 -0.14252 21 6 C 1S 0.03170 0.00426 0.01142 -0.02583 0.07700 22 1PX -0.03485 -0.08886 0.03939 -0.04013 -0.12567 23 1PY -0.06506 0.01302 -0.14654 0.14399 -0.05998 24 1PZ -0.04852 0.02915 -0.23091 0.20061 -0.01613 25 7 H 1S 0.19296 -0.20424 0.03055 0.00643 -0.05161 26 8 H 1S -0.22888 0.19500 0.12058 -0.19222 -0.07447 27 9 H 1S -0.00660 -0.07055 -0.21278 0.25720 -0.18711 28 10 H 1S 0.06730 0.00049 0.22852 -0.18921 0.02999 29 11 C 1S 0.03177 -0.00425 0.01141 0.02565 0.07753 30 1PX 0.03459 -0.08908 -0.03936 -0.04027 0.12648 31 1PY -0.06515 -0.01303 -0.14644 -0.14325 -0.06142 32 1PZ -0.04862 -0.02950 -0.23119 -0.20002 -0.01789 33 12 C 1S 0.02002 0.07336 0.00895 0.03678 -0.14275 34 1PX 0.02636 0.01096 -0.12457 -0.15498 -0.16190 35 1PY -0.01018 -0.11210 -0.04982 0.08661 0.21719 36 1PZ -0.01435 0.06558 -0.26099 -0.16983 -0.14399 37 13 C 1S -0.09475 0.04322 -0.12328 -0.06103 0.26250 38 1PX 0.06994 0.35199 0.10017 0.05598 -0.21626 39 1PY 0.08491 0.14580 0.08786 0.20373 -0.08131 40 1PZ 0.02719 -0.01283 0.03708 0.07990 0.03814 41 14 C 1S 0.15857 0.18139 0.07056 0.10790 -0.19857 42 1PX 0.00053 -0.04295 0.00735 0.01109 0.05507 43 1PY 0.06833 0.07372 0.12647 0.12501 -0.16775 44 1PZ 0.01568 0.11726 0.08402 0.15445 -0.12467 45 15 C 1S -0.08129 -0.03579 -0.01528 -0.08366 0.06553 46 1PX -0.32068 -0.17118 0.10215 0.13016 -0.09845 47 1PY 0.01731 -0.13880 -0.00932 -0.03056 0.14583 48 1PZ -0.14311 -0.03278 0.08783 0.12457 -0.09110 49 16 C 1S -0.03136 0.04621 -0.02704 -0.00713 -0.06836 50 1PX -0.17403 -0.20400 -0.02108 0.02109 0.02837 51 1PY -0.14092 -0.09721 -0.00920 -0.02016 -0.03854 52 1PZ -0.00915 -0.07311 0.01616 0.00654 0.12010 53 17 H 1S 0.06727 -0.00033 0.22869 0.18845 0.03191 54 18 H 1S -0.00650 0.06962 -0.21351 -0.25641 -0.18851 55 19 H 1S -0.22982 -0.19385 0.12180 0.19207 -0.07550 56 20 H 1S 0.19386 0.20351 0.02976 -0.00639 -0.05081 57 21 H 1S 0.33305 -0.10067 -0.09644 0.12072 0.12124 58 22 H 1S -0.18974 0.22512 -0.01114 -0.00498 0.01442 59 23 H 1S -0.05846 0.08746 -0.24844 0.22612 0.00514 60 24 H 1S -0.01729 0.06048 0.26091 -0.12712 0.16325 61 25 H 1S -0.01753 -0.05945 0.26121 0.12629 0.16499 62 26 H 1S -0.05877 -0.08785 -0.24854 -0.22541 0.00368 63 27 H 1S -0.19071 -0.22449 -0.01029 0.00497 0.01362 64 28 H 1S 0.33368 0.09902 -0.09726 -0.12064 0.12239 65 29 H 1S -0.10800 -0.03636 0.05041 0.08642 0.02427 66 30 H 1S -0.10781 0.03670 0.05014 -0.08665 0.02377 51 52 53 54 55 V V V V V Eigenvalues -- 0.21490 0.22186 0.22488 0.22720 0.22972 1 1 C 1S 0.09430 -0.03947 -0.03460 -0.09542 -0.03917 2 1PX -0.15253 -0.08395 -0.34061 0.03903 0.14921 3 1PY 0.09588 0.09986 0.15806 0.03504 -0.02817 4 1PZ -0.11153 0.01188 -0.00928 0.00786 -0.01708 5 2 C 1S -0.13365 0.02200 -0.18094 -0.00837 -0.03417 6 1PX -0.15935 -0.03225 0.17992 -0.00655 -0.10294 7 1PY -0.15226 -0.00075 0.01121 0.07974 0.07666 8 1PZ 0.14441 0.07047 -0.01780 0.05152 0.08026 9 3 C 1S 0.15651 -0.15769 0.12868 -0.09130 0.00212 10 1PX 0.07890 0.09766 0.03847 -0.01443 -0.01556 11 1PY 0.05370 -0.16409 -0.02970 -0.08530 -0.00911 12 1PZ 0.14773 0.01786 0.03989 0.01212 -0.01865 13 4 C 1S -0.11476 0.28320 -0.03373 0.10440 -0.08652 14 1PX -0.10430 -0.27278 -0.03333 0.09391 0.20830 15 1PY 0.10422 -0.15322 0.05468 -0.02350 0.02374 16 1PZ -0.07433 -0.09185 0.00049 -0.02899 -0.04284 17 5 C 1S 0.08896 -0.11205 -0.01409 -0.07140 -0.03310 18 1PX -0.05815 0.00827 0.06256 -0.08768 -0.15157 19 1PY -0.13159 -0.18512 -0.08266 0.04646 0.04964 20 1PZ 0.13134 0.04304 0.00829 0.27244 0.28777 21 6 C 1S -0.07391 -0.04810 -0.10172 -0.05030 -0.03642 22 1PX 0.11644 0.04847 0.03062 -0.02652 -0.03643 23 1PY 0.11673 -0.07448 -0.05605 -0.15339 -0.07838 24 1PZ 0.14914 -0.15987 -0.00857 -0.29410 -0.21088 25 7 H 1S -0.12090 -0.05901 -0.23271 0.07760 0.14007 26 8 H 1S 0.18217 0.02709 0.00070 0.06723 0.15793 27 9 H 1S 0.12325 0.20799 0.03745 0.23189 0.23117 28 10 H 1S -0.15773 0.15742 0.08744 0.31132 0.21457 29 11 C 1S 0.07331 0.04799 -0.10196 -0.05049 0.03609 30 1PX 0.11538 0.04853 -0.03077 0.02680 -0.03649 31 1PY -0.11645 0.07433 -0.05645 -0.15359 0.07718 32 1PZ -0.14939 0.16036 -0.00923 -0.29545 0.20897 33 12 C 1S -0.08781 0.11196 -0.01431 -0.07146 0.03285 34 1PX -0.05672 0.00815 -0.06277 0.08857 -0.15086 35 1PY 0.13008 0.18524 -0.08277 0.04638 -0.04872 36 1PZ -0.13026 -0.04323 0.00859 0.27440 -0.28601 37 13 C 1S 0.11251 -0.28297 -0.03331 0.10346 0.08711 38 1PX -0.10248 -0.27285 0.03367 -0.09528 0.20778 39 1PY -0.10344 0.15312 0.05479 -0.02275 -0.02402 40 1PZ 0.07399 0.09215 0.00051 -0.02921 0.04248 41 14 C 1S -0.15500 0.15741 0.12878 -0.09102 -0.00251 42 1PX 0.07854 0.09790 -0.03855 0.01459 -0.01558 43 1PY -0.05217 0.16378 -0.02995 -0.08496 0.00859 44 1PZ -0.14626 -0.01772 0.03989 0.01237 0.01857 45 15 C 1S 0.13315 -0.02232 -0.18108 -0.00868 0.03444 46 1PX -0.15791 -0.03251 -0.18056 0.00717 -0.10300 47 1PY 0.15126 0.00112 0.01147 0.08001 -0.07622 48 1PZ -0.14339 -0.07078 -0.01799 0.05205 -0.08003 49 16 C 1S -0.09377 0.03945 -0.03489 -0.09566 0.03857 50 1PX -0.15294 -0.08333 0.34142 -0.04008 0.14919 51 1PY -0.09551 -0.09958 0.15812 0.03479 0.02839 52 1PZ 0.11039 -0.01196 -0.00888 0.00763 0.01732 53 17 H 1S 0.15783 -0.15759 0.08816 0.31256 -0.21256 54 18 H 1S -0.12192 -0.20840 0.03797 0.23319 -0.22968 55 19 H 1S -0.18130 -0.02705 0.00032 0.06814 -0.15786 56 20 H 1S 0.12134 0.05843 -0.23304 0.07869 -0.13978 57 21 H 1S -0.18148 -0.07561 0.22600 0.01327 -0.04156 58 22 H 1S 0.13120 0.12881 0.33706 0.04476 -0.08908 59 23 H 1S 0.11216 -0.13000 0.03246 -0.18260 -0.11292 60 24 H 1S -0.12172 0.15035 0.06581 -0.18888 -0.26506 61 25 H 1S 0.12062 -0.14984 0.06576 -0.19078 0.26360 62 26 H 1S -0.11257 0.13042 0.03207 -0.18329 0.11164 63 27 H 1S -0.13130 -0.12820 0.33786 0.04408 0.08956 64 28 H 1S 0.18005 0.07620 0.22657 0.01308 0.04139 65 29 H 1S 0.00428 -0.08982 -0.08087 0.06778 0.01937 66 30 H 1S -0.00403 0.08999 -0.08081 0.06767 -0.01923 56 57 58 59 60 V V V V V Eigenvalues -- 0.23035 0.23604 0.23839 0.24138 0.24189 1 1 C 1S -0.09267 0.01047 0.19252 -0.06769 0.19002 2 1PX -0.25293 0.08446 -0.01513 -0.02016 0.05672 3 1PY 0.14898 -0.10599 -0.03075 0.03054 0.01466 4 1PZ 0.01133 -0.09059 0.11772 -0.06311 0.06050 5 2 C 1S -0.01853 -0.35322 -0.12153 0.03582 -0.07854 6 1PX 0.25115 -0.08145 -0.05993 0.07431 -0.00793 7 1PY -0.02748 0.18600 0.06896 -0.04894 0.01598 8 1PZ -0.05830 0.04252 0.01684 -0.05851 -0.01668 9 3 C 1S 0.16471 -0.05533 0.06832 -0.17796 -0.00317 10 1PX -0.04273 0.01615 0.06501 -0.07207 0.00444 11 1PY 0.02907 -0.06353 -0.06518 0.06110 -0.00677 12 1PZ -0.00869 0.14274 -0.11627 0.25870 0.03591 13 4 C 1S -0.06689 0.01874 0.00548 -0.05334 0.03215 14 1PX 0.04031 0.01648 -0.02662 -0.04648 -0.05250 15 1PY 0.13886 -0.00963 -0.07262 -0.03302 0.01900 16 1PZ 0.02679 -0.02753 -0.01618 -0.04662 -0.00214 17 5 C 1S 0.03442 -0.08294 0.29096 0.22915 0.02589 18 1PX 0.03117 0.01411 -0.02296 0.01368 0.08112 19 1PY 0.02911 -0.05191 0.17200 0.07650 -0.02753 20 1PZ 0.10799 -0.02740 0.01316 -0.02459 -0.00718 21 6 C 1S -0.08842 -0.02930 -0.06304 -0.16329 -0.35951 22 1PX 0.01636 -0.06660 0.02108 -0.06489 -0.19602 23 1PY -0.11694 0.04421 -0.04615 -0.06081 -0.02189 24 1PZ -0.10359 0.09772 -0.04965 0.05831 0.01676 25 7 H 1S -0.13517 0.10353 -0.19633 0.06420 -0.13647 26 8 H 1S -0.18304 0.37570 0.15776 -0.11700 0.05439 27 9 H 1S 0.02022 0.05586 -0.25389 -0.20062 -0.04040 28 10 H 1S 0.17212 -0.03983 0.09387 0.11524 0.28694 29 11 C 1S 0.08820 -0.02934 -0.06343 -0.16435 0.36510 30 1PX 0.01636 0.06663 -0.02099 0.06561 -0.19945 31 1PY 0.11668 0.04413 -0.04613 -0.06104 0.02163 32 1PZ 0.10362 0.09812 -0.04994 0.05900 -0.01642 33 12 C 1S -0.03453 -0.08321 0.29120 0.22889 -0.02243 34 1PX 0.03108 -0.01435 0.02309 -0.01375 0.08241 35 1PY -0.02924 -0.05217 0.17211 0.07612 0.02989 36 1PZ -0.10797 -0.02778 0.01344 -0.02456 0.00697 37 13 C 1S 0.06677 0.01890 0.00580 -0.05379 -0.03218 38 1PX 0.04035 -0.01612 0.02677 0.04624 -0.05223 39 1PY -0.13870 -0.00955 -0.07282 -0.03272 -0.02025 40 1PZ -0.02686 -0.02754 -0.01615 -0.04711 0.00156 41 14 C 1S -0.16418 -0.05545 0.06870 -0.17909 0.00275 42 1PX -0.04300 -0.01646 -0.06516 0.07223 0.00406 43 1PY -0.02910 -0.06356 -0.06544 0.06147 0.00591 44 1PZ 0.00860 0.14305 -0.11713 0.26094 -0.03554 45 15 C 1S 0.01798 -0.35352 -0.12182 0.03606 0.07708 46 1PX 0.25076 0.08135 0.06013 -0.07451 -0.00829 47 1PY 0.02719 0.18588 0.06911 -0.04923 -0.01478 48 1PZ 0.05855 0.04260 0.01701 -0.05858 0.01715 49 16 C 1S 0.09254 0.01025 0.19329 -0.06913 -0.19404 50 1PX -0.25235 -0.08431 0.01500 0.01981 0.05825 51 1PY -0.14836 -0.10579 -0.03087 0.03075 -0.01525 52 1PZ -0.01168 -0.09101 0.11820 -0.06438 -0.06230 53 17 H 1S -0.17185 -0.04002 0.09433 0.11575 -0.29156 54 18 H 1S -0.02000 0.05595 -0.25413 -0.20036 0.03741 55 19 H 1S 0.18319 0.37563 0.15817 -0.11753 -0.05300 56 20 H 1S 0.13473 0.10367 -0.19712 0.06613 0.13938 57 21 H 1S 0.20009 0.20692 0.06332 0.01382 0.06966 58 22 H 1S 0.29452 -0.08670 -0.16474 0.08383 -0.17344 59 23 H 1S -0.03909 0.11877 0.00051 0.16941 0.34457 60 24 H 1S -0.10375 0.09391 -0.26177 -0.15109 0.02259 61 25 H 1S 0.10392 0.09450 -0.26196 -0.15066 -0.02583 62 26 H 1S 0.03911 0.11902 0.00068 0.17091 -0.34978 63 27 H 1S -0.29376 -0.08632 -0.16540 0.08489 0.17723 64 28 H 1S -0.19952 0.20738 0.06354 0.01349 -0.06851 65 29 H 1S 0.11985 0.13724 -0.17420 0.36572 -0.02538 66 30 H 1S -0.12036 0.13686 -0.17318 0.36297 0.02576 61 62 63 64 65 V V V V V Eigenvalues -- 0.24219 0.24294 0.24498 0.24542 0.25021 1 1 C 1S -0.21755 -0.27556 -0.25394 0.12307 -0.15047 2 1PX -0.07819 0.05340 0.08295 -0.03071 0.04339 3 1PY -0.03003 0.02633 0.04686 0.03990 0.04687 4 1PZ -0.09965 -0.20684 -0.16804 0.11231 -0.07201 5 2 C 1S -0.06650 0.02300 0.03541 0.26657 0.13800 6 1PX 0.01826 0.04049 -0.05608 0.00418 -0.08278 7 1PY 0.05756 -0.02150 0.02264 -0.17534 -0.03278 8 1PZ 0.02590 0.01933 0.12038 -0.06566 0.09910 9 3 C 1S -0.01849 -0.10646 0.12784 -0.16330 0.04527 10 1PX 0.02007 -0.06759 0.05761 -0.06818 0.08730 11 1PY -0.04174 0.05186 -0.05224 0.09098 -0.08051 12 1PZ 0.01729 0.21787 -0.18395 0.13508 -0.21451 13 4 C 1S -0.00110 -0.06104 0.02049 -0.06021 0.11493 14 1PX -0.01143 0.05470 0.00062 0.02941 -0.15543 15 1PY -0.05870 0.04313 0.00009 -0.05252 -0.12380 16 1PZ -0.02790 -0.03308 0.01959 -0.04824 -0.00630 17 5 C 1S 0.14376 -0.03518 0.05713 0.13925 0.25203 18 1PX -0.06716 0.03584 0.06698 -0.06580 0.01920 19 1PY 0.10856 -0.03413 0.04222 0.05563 0.11548 20 1PZ -0.01218 -0.01938 -0.03048 0.05443 -0.02166 21 6 C 1S 0.31007 -0.10504 -0.16483 -0.01199 -0.09165 22 1PX 0.18762 -0.10596 -0.12987 0.04524 -0.02654 23 1PY -0.01780 -0.02695 -0.05650 -0.01032 -0.07144 24 1PZ 0.02328 0.10113 0.08183 -0.07025 0.03396 25 7 H 1S 0.16092 0.32498 0.29225 -0.15917 0.15542 26 8 H 1S 0.06288 -0.05341 0.05517 -0.26321 -0.01994 27 9 H 1S -0.12001 0.01216 -0.09574 -0.05993 -0.21915 28 10 H 1S -0.25757 0.04254 0.11125 0.04357 0.07247 29 11 C 1S 0.30255 0.10545 -0.16513 0.01309 0.09148 30 1PX -0.18324 -0.10615 0.13040 0.04424 -0.02627 31 1PY -0.01818 0.02668 -0.05683 0.01066 0.07141 32 1PZ 0.02400 -0.10054 0.08259 0.06947 -0.03377 33 12 C 1S 0.14396 0.03671 0.05624 -0.13982 -0.25170 34 1PX 0.06552 0.03598 -0.06767 -0.06530 0.01898 35 1PY 0.10776 0.03476 0.04211 -0.05591 -0.11530 36 1PZ -0.01228 0.01929 -0.03102 -0.05420 0.02136 37 13 C 1S -0.00070 0.06076 0.02126 0.06001 -0.11492 38 1PX 0.01216 0.05488 -0.00020 0.02943 -0.15528 39 1PY -0.05809 -0.04350 0.00038 0.05252 0.12378 40 1PZ -0.02816 0.03254 0.02021 0.04806 0.00655 41 14 C 1S -0.01889 0.10477 0.12961 0.16176 -0.04470 42 1PX -0.02000 -0.06675 -0.05813 -0.06732 0.08685 43 1PY -0.04174 -0.05148 -0.05313 -0.09023 0.08022 44 1PZ 0.01883 -0.21556 -0.18602 -0.13317 0.21374 45 15 C 1S -0.06814 -0.02314 0.03346 -0.26638 -0.13774 46 1PX -0.01822 0.03978 0.05620 0.00370 -0.08238 47 1PY 0.05792 0.02152 0.02399 0.17479 0.03295 48 1PZ 0.02584 -0.01955 0.12132 0.06458 -0.09879 49 16 C 1S -0.21542 0.27340 -0.25554 -0.12068 0.14999 50 1PX 0.07678 0.05362 -0.08322 -0.02994 0.04309 51 1PY -0.02962 -0.02649 0.04693 -0.04005 -0.04691 52 1PZ -0.09962 0.20549 -0.16925 -0.11073 0.07172 53 17 H 1S -0.25180 -0.04309 0.11123 -0.04418 -0.07238 54 18 H 1S -0.12068 -0.01349 -0.09563 0.06088 0.21874 55 19 H 1S 0.06393 0.05290 0.05741 0.26212 0.02005 56 20 H 1S 0.16012 -0.32300 0.29415 0.15639 -0.15486 57 21 H 1S 0.05232 -0.01573 -0.08147 -0.23880 -0.19880 58 22 H 1S 0.20471 0.20458 0.16381 -0.06611 0.09814 59 23 H 1S -0.28813 0.17415 0.21098 -0.05202 0.08443 60 24 H 1S -0.14063 0.05828 -0.01902 -0.16881 -0.19336 61 25 H 1S -0.13978 -0.05942 -0.01777 0.16900 0.19316 62 26 H 1S -0.28049 -0.17426 0.21186 0.05042 -0.08416 63 27 H 1S 0.20246 -0.20258 0.16472 0.06461 -0.09789 64 28 H 1S 0.05375 0.01621 -0.07982 0.23924 0.19839 65 29 H 1S 0.01874 -0.27758 -0.25957 -0.26025 0.22923 66 30 H 1S 0.01720 0.28092 -0.25633 0.26325 -0.23041 66 V Eigenvalues -- 0.25237 1 1 C 1S 0.01163 2 1PX -0.05967 3 1PY -0.04775 4 1PZ -0.01412 5 2 C 1S -0.24271 6 1PX 0.05821 7 1PY 0.13333 8 1PZ -0.04921 9 3 C 1S -0.14513 10 1PX 0.03280 11 1PY -0.09921 12 1PZ 0.14951 13 4 C 1S 0.06113 14 1PX -0.09079 15 1PY -0.16344 16 1PZ -0.10827 17 5 C 1S 0.25510 18 1PX -0.05932 19 1PY 0.09774 20 1PZ 0.01458 21 6 C 1S 0.04673 22 1PX 0.07284 23 1PY -0.03490 24 1PZ 0.02195 25 7 H 1S -0.02594 26 8 H 1S 0.14658 27 9 H 1S -0.16660 28 10 H 1S -0.04136 29 11 C 1S -0.04663 30 1PX 0.07284 31 1PY 0.03484 32 1PZ -0.02191 33 12 C 1S -0.25513 34 1PX -0.05944 35 1PY -0.09760 36 1PZ -0.01471 37 13 C 1S -0.06110 38 1PX -0.09072 39 1PY 0.16344 40 1PZ 0.10842 41 14 C 1S 0.14494 42 1PX 0.03317 43 1PY 0.09926 44 1PZ -0.14927 45 15 C 1S 0.24256 46 1PX 0.05791 47 1PY -0.13334 48 1PZ 0.04895 49 16 C 1S -0.01145 50 1PX -0.05952 51 1PY 0.04775 52 1PZ 0.01427 53 17 H 1S 0.04132 54 18 H 1S 0.16663 55 19 H 1S -0.14655 56 20 H 1S 0.02567 57 21 H 1S 0.27746 58 22 H 1S 0.01122 59 23 H 1S -0.05626 60 24 H 1S -0.22549 61 25 H 1S 0.22548 62 26 H 1S 0.05615 63 27 H 1S -0.01132 64 28 H 1S -0.27719 65 29 H 1S -0.19087 66 30 H 1S 0.19118 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08842 2 1PX 0.00591 1.10488 3 1PY -0.01106 -0.05641 1.00492 4 1PZ 0.04329 -0.03535 -0.00367 1.04543 5 2 C 1S 0.19776 -0.18041 -0.23812 -0.32184 1.08475 6 1PX 0.17925 -0.06677 -0.18417 -0.23927 0.00763 7 1PY 0.27175 -0.20037 -0.19657 -0.35480 -0.04463 8 1PZ 0.29335 -0.22610 -0.32679 -0.33190 0.00559 9 3 C 1S -0.00202 0.00861 -0.00498 0.00489 0.23161 10 1PX 0.00476 -0.00615 0.00250 -0.01261 0.17746 11 1PY -0.00347 -0.01392 0.00647 -0.01717 -0.23893 12 1PZ -0.00355 0.00847 0.01135 0.00593 0.31253 13 4 C 1S -0.02945 0.00298 -0.00218 0.02583 -0.00130 14 1PX -0.01466 -0.00408 -0.00794 0.01175 -0.00223 15 1PY 0.00533 -0.01232 -0.03341 -0.01266 0.00350 16 1PZ -0.00085 -0.01492 -0.00825 -0.00432 0.00077 17 5 C 1S -0.00298 0.01364 -0.00866 -0.00267 -0.00908 18 1PX 0.00298 0.01506 -0.01236 0.00949 -0.00525 19 1PY 0.00643 0.00654 0.01809 -0.00375 0.01198 20 1PZ -0.01043 0.00111 -0.01533 0.00296 -0.00744 21 6 C 1S 0.20149 0.12395 0.38250 -0.18149 -0.00350 22 1PX -0.15739 -0.00279 -0.24227 0.11701 0.00019 23 1PY -0.38463 -0.22174 -0.54009 0.28428 0.00804 24 1PZ 0.14865 0.09836 0.26026 -0.03645 0.01404 25 7 H 1S 0.50573 -0.58319 0.15402 0.59495 -0.00155 26 8 H 1S -0.00347 -0.00297 0.00898 0.01298 0.51009 27 9 H 1S 0.03238 0.01192 0.05070 -0.01620 0.00521 28 10 H 1S -0.01117 0.00124 -0.00325 0.01162 0.03733 29 11 C 1S 0.00162 -0.00085 -0.00065 -0.00152 0.00145 30 1PX 0.00177 -0.00051 -0.00013 -0.00094 0.00447 31 1PY 0.00078 -0.00006 0.00002 -0.00044 0.00425 32 1PZ -0.00101 0.00026 0.00025 0.00099 -0.00262 33 12 C 1S 0.00043 -0.00100 -0.00142 -0.00171 -0.00387 34 1PX 0.00034 -0.00118 -0.00164 -0.00163 -0.00341 35 1PY -0.00150 0.00201 0.00170 0.00237 0.00300 36 1PZ -0.00013 0.00142 0.00117 0.00143 0.00648 37 13 C 1S 0.00457 0.00130 0.00262 -0.00446 0.01353 38 1PX 0.00726 0.00118 0.00336 -0.00851 0.00950 39 1PY 0.00739 -0.00239 -0.00100 -0.00214 0.02298 40 1PZ -0.01165 0.00556 0.00196 -0.00098 -0.05318 41 14 C 1S 0.00713 -0.00850 -0.01043 -0.01326 -0.00533 42 1PX 0.03424 -0.03377 -0.03717 -0.05596 -0.02287 43 1PY -0.01492 0.01174 0.01109 0.02248 0.01075 44 1PZ 0.00113 -0.00145 -0.00254 -0.00187 -0.00114 45 15 C 1S 0.00079 0.00040 -0.00030 -0.00086 -0.01075 46 1PX -0.00176 0.00256 0.00233 0.00212 -0.01341 47 1PY 0.00063 0.00011 0.00122 0.00175 0.01599 48 1PZ -0.00098 0.00010 -0.00090 -0.00124 -0.01326 49 16 C 1S 0.00086 -0.00013 -0.00187 -0.00392 0.00078 50 1PX 0.00013 0.00021 -0.00214 -0.00423 -0.00041 51 1PY -0.00186 0.00213 0.00156 0.00210 -0.00030 52 1PZ -0.00392 0.00424 0.00210 0.00262 -0.00086 53 17 H 1S -0.00038 -0.00009 -0.00006 0.00026 -0.00097 54 18 H 1S -0.00125 0.00052 0.00045 -0.00025 -0.00679 55 19 H 1S 0.00245 -0.00309 -0.00333 -0.00413 0.00034 56 20 H 1S -0.00014 -0.00095 0.00012 0.00031 0.00134 57 21 H 1S -0.00656 0.00187 -0.00546 0.00386 0.50101 58 22 H 1S 0.51279 0.66218 -0.40635 0.32863 -0.00949 59 23 H 1S 0.00309 -0.01042 -0.00543 0.00248 -0.00966 60 24 H 1S 0.00081 0.00358 0.00653 -0.00472 -0.00012 61 25 H 1S -0.00043 0.00017 0.00055 0.00169 0.00448 62 26 H 1S 0.00000 0.00012 -0.00026 -0.00055 -0.00038 63 27 H 1S -0.00034 0.00039 0.00089 0.00140 0.00029 64 28 H 1S -0.00599 0.00620 0.00675 0.00809 0.00221 65 29 H 1S -0.00294 0.00234 0.00294 0.00269 0.00006 66 30 H 1S 0.02272 -0.02124 -0.02418 -0.02961 -0.01621 6 7 8 9 10 6 1PX 1.09167 7 1PY 0.00000 1.04912 8 1PZ -0.06948 -0.00697 1.03745 9 3 C 1S -0.22325 0.27245 -0.33692 1.13047 10 1PX 0.01651 0.21589 -0.23689 -0.01837 0.97856 11 1PY 0.22512 -0.15250 0.32223 -0.03080 0.01837 12 1PZ -0.23564 0.31367 -0.31358 -0.05402 -0.03107 13 4 C 1S 0.00159 -0.00974 0.00406 0.25862 -0.04385 14 1PX 0.00792 -0.00184 0.00738 0.16276 0.02288 15 1PY -0.00644 0.00548 -0.01184 -0.42162 0.14666 16 1PZ -0.01563 0.03088 -0.00355 -0.14917 0.08511 17 5 C 1S -0.00662 -0.01126 -0.00484 -0.00463 -0.01343 18 1PX 0.00170 -0.00647 -0.00425 0.00069 0.02103 19 1PY 0.00698 0.01474 0.00430 0.01470 -0.00580 20 1PZ 0.00660 -0.00784 0.00415 0.01413 -0.00435 21 6 C 1S -0.00908 -0.00873 0.00508 -0.02518 -0.00440 22 1PX 0.00214 0.00609 0.00661 0.01817 -0.00230 23 1PY 0.01669 0.01855 0.01318 0.00656 0.01305 24 1PZ 0.00064 -0.00481 0.01259 0.00054 -0.01691 25 7 H 1S 0.00270 -0.00391 -0.00832 0.00374 0.00682 26 8 H 1S 0.59413 -0.48964 -0.34171 -0.00872 0.02060 27 9 H 1S -0.00242 0.00568 -0.00073 0.00641 0.00144 28 10 H 1S 0.02544 0.04139 0.03838 0.00938 0.00362 29 11 C 1S 0.00033 0.00471 -0.00472 0.00007 -0.01161 30 1PX -0.00329 0.00664 -0.00719 -0.00477 -0.00115 31 1PY -0.00472 0.00143 -0.00194 -0.00175 -0.00049 32 1PZ 0.00229 -0.00249 0.00296 0.00123 0.00518 33 12 C 1S 0.00591 -0.00463 0.00405 0.03138 -0.05166 34 1PX 0.00546 -0.00411 0.00388 0.03750 -0.05605 35 1PY -0.00540 0.00375 -0.00270 -0.03399 0.06117 36 1PZ -0.00747 0.00700 -0.00743 -0.02520 0.04415 37 13 C 1S -0.00550 0.01897 -0.02046 -0.02321 0.01744 38 1PX -0.00061 0.01252 -0.01526 -0.00685 -0.01924 39 1PY -0.02428 0.02736 -0.02779 -0.00775 0.00949 40 1PZ 0.04564 -0.06081 0.06569 0.01464 0.00862 41 14 C 1S 0.01980 0.00490 -0.00303 0.03417 -0.20554 42 1PX 0.06961 -0.00211 0.00421 0.20556 -0.78501 43 1PY -0.02838 0.00218 -0.00150 -0.08736 0.30135 44 1PZ -0.00047 0.00063 -0.00065 0.00268 -0.01100 45 15 C 1S 0.01343 0.01597 -0.01327 -0.00532 0.02288 46 1PX 0.01479 0.02239 -0.01748 -0.01980 0.06968 47 1PY -0.02243 -0.00877 0.00620 0.00493 0.00202 48 1PZ 0.01747 0.00619 -0.00358 -0.00306 -0.00411 49 16 C 1S 0.00177 0.00063 -0.00098 0.00713 -0.03421 50 1PX 0.00256 -0.00010 -0.00010 0.00849 -0.03374 51 1PY -0.00232 0.00122 -0.00090 -0.01042 0.03712 52 1PZ -0.00211 0.00176 -0.00125 -0.01325 0.05592 53 17 H 1S 0.00072 -0.00252 0.00247 0.00488 -0.00539 54 18 H 1S 0.00689 -0.00755 0.00819 0.00016 0.00094 55 19 H 1S 0.00238 -0.00412 0.00365 0.01421 -0.05810 56 20 H 1S -0.00251 -0.00059 0.00084 0.00040 -0.00105 57 21 H 1S -0.58084 -0.47375 0.37593 0.00828 -0.03441 58 22 H 1S -0.00346 -0.00996 -0.00235 0.03468 0.01054 59 23 H 1S -0.00347 -0.00791 -0.01312 0.00307 0.00817 60 24 H 1S 0.00311 -0.00087 0.00090 0.03674 -0.01698 61 25 H 1S -0.00480 0.00478 -0.00518 -0.00299 0.01438 62 26 H 1S 0.00063 0.00024 -0.00022 0.00153 -0.00410 63 27 H 1S -0.00101 0.00089 -0.00065 -0.00376 0.01613 64 28 H 1S -0.02105 -0.00062 0.00092 -0.02352 0.09679 65 29 H 1S 0.00045 0.00034 0.00092 -0.00368 0.02709 66 30 H 1S 0.00553 -0.01649 0.02557 0.57613 0.20138 11 12 13 14 15 11 1PY 0.99400 12 1PZ 0.01629 1.03356 13 4 C 1S 0.47793 0.13081 1.10724 14 1PX 0.23259 0.06699 0.00515 0.94733 15 1PY -0.52704 -0.20811 0.02262 -0.00450 0.96309 16 1PZ -0.24048 0.08672 -0.01483 -0.02627 -0.01932 17 5 C 1S -0.02035 -0.00238 0.25073 0.27230 0.27660 18 1PX 0.02752 0.00871 -0.34679 -0.23679 -0.35650 19 1PY 0.03108 0.00532 -0.32364 -0.31622 -0.22577 20 1PZ 0.02446 0.00183 -0.20562 -0.19966 -0.23027 21 6 C 1S -0.00579 -0.01873 -0.00568 0.00521 0.00115 22 1PX 0.01300 0.01757 0.00654 -0.00947 0.02116 23 1PY -0.02748 0.01157 0.00182 -0.00598 0.00489 24 1PZ 0.00909 -0.00611 0.01041 -0.00126 0.01559 25 7 H 1S -0.00398 0.00491 0.00391 0.00081 -0.00557 26 8 H 1S 0.00683 -0.00464 0.02717 0.01585 -0.03836 27 9 H 1S 0.01265 0.01008 0.00064 0.00328 0.01362 28 10 H 1S 0.00202 0.00570 0.03714 0.03015 0.03510 29 11 C 1S -0.00828 0.00067 0.01905 -0.02253 0.01755 30 1PX -0.00741 0.00009 0.02949 -0.03264 0.02764 31 1PY -0.00446 0.00016 0.01709 -0.02178 0.01574 32 1PZ 0.00625 0.00041 -0.01731 0.01952 -0.01416 33 12 C 1S 0.01360 0.00813 -0.01378 0.02457 -0.01473 34 1PX 0.01734 0.01096 -0.02943 0.04229 -0.00377 35 1PY -0.01095 -0.00813 0.00666 -0.02558 0.00496 36 1PZ -0.00532 -0.00751 0.00552 -0.00922 0.02964 37 13 C 1S -0.01223 -0.00444 0.30037 -0.48661 0.07662 38 1PX -0.01807 -0.00682 0.48660 -0.61980 0.06591 39 1PY -0.02295 0.00665 0.07660 -0.06589 0.23304 40 1PZ 0.01301 -0.02278 -0.01280 -0.06408 -0.29902 41 14 C 1S -0.08718 0.00248 -0.02323 0.00687 -0.00774 42 1PX -0.30062 0.01011 -0.01740 -0.01927 -0.00944 43 1PY 0.09891 -0.01657 -0.01222 0.01810 -0.02295 44 1PZ -0.01695 0.00608 -0.00445 0.00680 0.00668 45 15 C 1S 0.01074 -0.00111 0.01359 -0.00960 0.02291 46 1PX 0.02835 0.00055 0.00558 -0.00070 0.02428 47 1PY 0.00215 0.00063 0.01904 -0.01263 0.02729 48 1PZ -0.00147 -0.00066 -0.02051 0.01537 -0.02766 49 16 C 1S -0.01487 0.00108 0.00459 -0.00728 0.00737 50 1PX -0.01170 0.00141 -0.00128 0.00116 0.00239 51 1PY 0.01104 -0.00249 0.00262 -0.00336 -0.00101 52 1PZ 0.02240 -0.00180 -0.00446 0.00850 -0.00214 53 17 H 1S 0.00359 0.00138 -0.00765 0.00965 -0.00774 54 18 H 1S 0.00021 -0.00371 0.01158 -0.02790 -0.03920 55 19 H 1S -0.02594 0.00053 -0.00318 -0.00124 -0.00991 56 20 H 1S -0.00037 0.00043 0.00073 -0.00042 0.00135 57 21 H 1S -0.01610 -0.00053 0.02035 0.00366 -0.01671 58 22 H 1S -0.03014 0.03672 0.01088 0.00608 -0.00375 59 23 H 1S 0.00592 0.00107 0.00281 0.00234 0.00349 60 24 H 1S 0.04977 0.00772 0.00205 -0.01255 0.00062 61 25 H 1S 0.00801 0.00236 -0.01189 0.02313 0.02293 62 26 H 1S -0.00102 0.00018 0.00004 -0.00052 0.00036 63 27 H 1S 0.00624 -0.00060 0.00344 -0.00367 0.00213 64 28 H 1S 0.03758 -0.00105 -0.00030 0.00356 -0.00429 65 29 H 1S 0.01991 -0.00460 0.01561 -0.02723 -0.03260 66 30 H 1S -0.15056 -0.75377 -0.00860 -0.01296 0.02908 16 17 18 19 20 16 1PZ 1.01731 17 5 C 1S 0.15428 1.08123 18 1PX -0.18793 0.00648 1.03051 19 1PY -0.19331 0.04964 0.00208 1.05014 20 1PZ 0.04116 0.00606 -0.06600 -0.00056 1.10644 21 6 C 1S 0.00380 0.19721 0.32051 -0.24644 0.16718 22 1PX -0.01170 -0.34190 -0.39980 0.34277 -0.23930 23 1PY -0.00169 0.21895 0.32732 -0.15116 0.15702 24 1PZ -0.00605 -0.16465 -0.22704 0.16639 -0.04641 25 7 H 1S 0.00832 -0.00990 -0.01433 0.00699 -0.00299 26 8 H 1S -0.01968 0.00062 -0.00059 -0.00043 0.00287 27 9 H 1S -0.03197 0.50787 0.30702 0.50694 -0.59237 28 10 H 1S 0.00778 -0.00862 -0.00339 0.00817 -0.00400 29 11 C 1S -0.02847 0.00036 -0.00009 0.00079 0.00350 30 1PX -0.04998 0.00003 0.00016 0.00214 0.00635 31 1PY -0.02459 0.00006 0.00089 0.00155 0.00408 32 1PZ 0.02388 0.00044 -0.00030 -0.00114 -0.00271 33 12 C 1S 0.00309 -0.00584 0.00391 -0.00694 -0.00997 34 1PX -0.00943 -0.00391 0.00172 -0.00651 -0.00817 35 1PY 0.01199 -0.00692 0.00651 -0.00064 -0.00171 36 1PZ -0.05832 -0.00997 0.00818 -0.00172 -0.00357 37 13 C 1S -0.01212 -0.01378 0.02946 0.00665 0.00547 38 1PX 0.06527 -0.02456 0.04234 0.02555 0.00912 39 1PY -0.29949 -0.01475 0.00381 0.00499 0.02967 40 1PZ 0.81428 0.00317 0.00929 0.01183 -0.05833 41 14 C 1S 0.01466 0.03138 -0.03755 -0.03398 -0.02516 42 1PX -0.00865 0.05167 -0.05612 -0.06115 -0.04411 43 1PY 0.01297 0.01355 -0.01730 -0.01089 -0.00524 44 1PZ -0.02283 0.00820 -0.01105 -0.00820 -0.00756 45 15 C 1S -0.05313 -0.00388 0.00344 0.00302 0.00648 46 1PX -0.04572 -0.00593 0.00549 0.00543 0.00748 47 1PY -0.06073 -0.00463 0.00413 0.00376 0.00699 48 1PZ 0.06550 0.00405 -0.00391 -0.00271 -0.00741 49 16 C 1S -0.01160 0.00043 -0.00034 -0.00149 -0.00012 50 1PX -0.00556 0.00100 -0.00118 -0.00200 -0.00141 51 1PY 0.00198 -0.00141 0.00164 0.00170 0.00116 52 1PZ -0.00101 -0.00171 0.00163 0.00236 0.00143 53 17 H 1S 0.01261 0.00118 -0.00106 -0.00060 -0.00106 54 18 H 1S 0.10025 0.00225 0.00039 0.00170 -0.00705 55 19 H 1S 0.01846 0.00637 -0.00694 -0.00713 -0.00639 56 20 H 1S -0.00401 -0.00004 -0.00037 -0.00049 0.00020 57 21 H 1S -0.00933 0.00265 0.00257 -0.00204 -0.00013 58 22 H 1S 0.00613 0.03730 0.04281 -0.03751 0.02411 59 23 H 1S 0.00520 -0.00169 -0.01031 0.00428 0.00281 60 24 H 1S 0.02262 0.50655 -0.35771 0.45387 0.61223 61 25 H 1S -0.05927 -0.00029 -0.00800 -0.00072 0.00543 62 26 H 1S -0.00085 -0.00108 0.00102 -0.00075 -0.00125 63 27 H 1S -0.00312 -0.00077 0.00095 0.00137 0.00120 64 28 H 1S 0.00497 -0.00412 0.00480 0.00557 0.00420 65 29 H 1S 0.08945 -0.00370 0.00703 0.00520 -0.00347 66 30 H 1S -0.00572 0.01148 -0.01734 -0.01784 -0.00246 21 22 23 24 25 21 6 C 1S 1.08803 22 1PX 0.04387 1.03689 23 1PY 0.01173 0.00931 1.00973 24 1PZ 0.00305 -0.03172 0.05823 1.10613 25 7 H 1S 0.00347 0.00042 0.00441 -0.00974 0.86646 26 8 H 1S 0.00310 -0.00575 -0.00949 0.00538 0.05540 27 9 H 1S -0.00773 0.00612 0.00403 0.00241 0.00513 28 10 H 1S 0.51276 0.35531 0.44163 0.62466 -0.00561 29 11 C 1S 0.00210 -0.00331 0.00215 -0.00203 0.00028 30 1PX 0.00332 -0.00554 0.00344 -0.00311 0.00034 31 1PY 0.00215 -0.00343 0.00152 -0.00179 0.00004 32 1PZ -0.00202 0.00310 -0.00179 0.00174 -0.00030 33 12 C 1S 0.00036 -0.00002 0.00006 0.00044 -0.00004 34 1PX 0.00009 0.00015 -0.00088 0.00030 0.00038 35 1PY 0.00078 -0.00212 0.00154 -0.00114 -0.00049 36 1PZ 0.00350 -0.00635 0.00409 -0.00272 0.00020 37 13 C 1S 0.01902 -0.02941 0.01708 -0.01733 0.00073 38 1PX 0.02247 -0.03251 0.02174 -0.01952 0.00042 39 1PY 0.01759 -0.02769 0.01579 -0.01424 0.00136 40 1PZ -0.02859 0.05011 -0.02472 0.02404 -0.00400 41 14 C 1S 0.00007 0.00476 -0.00176 0.00124 0.00040 42 1PX 0.01163 -0.00116 0.00048 -0.00518 0.00103 43 1PY -0.00830 0.00739 -0.00446 0.00626 -0.00037 44 1PZ 0.00069 -0.00010 0.00017 0.00040 0.00043 45 15 C 1S 0.00146 -0.00447 0.00426 -0.00263 0.00134 46 1PX -0.00032 -0.00330 0.00473 -0.00231 0.00251 47 1PY 0.00472 -0.00665 0.00144 -0.00250 -0.00060 48 1PZ -0.00472 0.00719 -0.00195 0.00297 0.00084 49 16 C 1S 0.00162 -0.00177 0.00078 -0.00101 -0.00014 50 1PX 0.00085 -0.00051 0.00007 -0.00026 0.00095 51 1PY -0.00065 0.00013 0.00002 0.00025 0.00012 52 1PZ -0.00152 0.00094 -0.00044 0.00099 0.00032 53 17 H 1S -0.00102 0.00179 -0.00127 0.00099 -0.00013 54 18 H 1S -0.00334 0.00597 -0.00301 0.00288 -0.00067 55 19 H 1S 0.00011 0.00172 -0.00132 0.00071 -0.00031 56 20 H 1S 0.00028 -0.00034 0.00004 -0.00030 0.00454 57 21 H 1S 0.03197 -0.01363 -0.04899 0.01391 -0.01893 58 22 H 1S -0.01139 0.01214 0.00367 0.00024 0.01493 59 23 H 1S 0.50679 0.55940 -0.15050 -0.61780 0.06295 60 24 H 1S -0.00146 0.01007 -0.00788 -0.00422 0.00877 61 25 H 1S 0.00132 -0.00255 0.00090 -0.00179 0.00124 62 26 H 1S 0.00029 -0.00043 0.00027 -0.00020 0.00014 63 27 H 1S -0.00001 -0.00047 0.00038 -0.00020 -0.00016 64 28 H 1S -0.00192 0.00080 -0.00133 0.00089 0.00161 65 29 H 1S -0.00353 0.00483 -0.00151 0.00196 -0.00032 66 30 H 1S 0.00675 -0.00854 -0.00302 0.00085 0.00112 26 27 28 29 30 26 8 H 1S 0.86938 27 9 H 1S 0.00015 0.85956 28 10 H 1S -0.00083 0.01287 0.87803 29 11 C 1S 0.00011 -0.00332 -0.00102 1.08802 30 1PX -0.00173 -0.00595 -0.00179 -0.04387 1.03682 31 1PY -0.00131 -0.00299 -0.00127 0.01178 -0.00941 32 1PZ 0.00070 0.00286 0.00098 0.00302 0.03172 33 12 C 1S 0.00636 0.00225 0.00119 0.19722 0.34228 34 1PX 0.00693 -0.00040 0.00106 -0.32093 -0.40091 35 1PY -0.00712 0.00172 -0.00060 -0.24625 -0.34287 36 1PZ -0.00639 -0.00703 -0.00107 0.16667 0.23884 37 13 C 1S -0.00317 0.01169 -0.00764 -0.00568 -0.00654 38 1PX 0.00126 0.02807 -0.00963 -0.00520 -0.00947 39 1PY -0.00995 -0.03923 -0.00776 0.00113 -0.02116 40 1PZ 0.01850 0.10017 0.01266 0.00383 0.01165 41 14 C 1S 0.01419 0.00016 0.00487 -0.02520 -0.01821 42 1PX 0.05801 -0.00092 0.00539 0.00433 -0.00248 43 1PY -0.02596 0.00018 0.00358 -0.00577 -0.01299 44 1PZ 0.00060 -0.00372 0.00139 -0.01873 -0.01756 45 15 C 1S 0.00033 -0.00677 -0.00097 -0.00350 -0.00018 46 1PX -0.00239 -0.00689 -0.00072 0.00907 0.00214 47 1PY -0.00411 -0.00753 -0.00253 -0.00874 -0.00605 48 1PZ 0.00363 0.00815 0.00247 0.00508 -0.00662 49 16 C 1S 0.00244 -0.00124 -0.00038 0.20148 0.15685 50 1PX 0.00308 -0.00052 0.00009 -0.12345 -0.00216 51 1PY -0.00332 0.00045 -0.00006 0.38279 0.24160 52 1PZ -0.00412 -0.00025 0.00026 -0.18122 -0.11644 53 17 H 1S 0.00115 0.00153 0.00049 0.51276 -0.35538 54 18 H 1S 0.00259 0.01556 0.00154 -0.00773 -0.00612 55 19 H 1S 0.00384 0.00258 0.00115 0.00309 0.00572 56 20 H 1S -0.00031 -0.00067 -0.00013 0.00347 -0.00041 57 21 H 1S 0.01991 0.00435 -0.00984 -0.00191 -0.00080 58 22 H 1S -0.01803 -0.01003 -0.00412 -0.00001 0.00047 59 23 H 1S 0.00795 -0.01764 0.01527 0.00029 0.00043 60 24 H 1S 0.00529 0.02144 -0.01745 0.00131 0.00252 61 25 H 1S -0.00257 -0.00952 -0.00068 -0.00145 -0.01006 62 26 H 1S 0.00039 0.00005 0.00004 0.50679 -0.55904 63 27 H 1S -0.00141 -0.00044 -0.00023 -0.01139 -0.01212 64 28 H 1S -0.00990 0.00048 -0.00061 0.03199 0.01359 65 29 H 1S -0.00069 0.01347 0.00087 0.00677 0.00855 66 30 H 1S -0.02043 -0.00208 0.00458 -0.00351 -0.00479 31 32 33 34 35 31 1PY 1.00965 32 1PZ 0.05810 1.10629 33 12 C 1S 0.21875 -0.16418 1.08123 34 1PX -0.32741 0.22664 -0.00641 1.03044 35 1PY -0.15073 0.16577 0.04962 -0.00214 1.05017 36 1PZ 0.15639 -0.04570 0.00612 0.06596 -0.00072 37 13 C 1S 0.00182 0.01042 0.25073 0.34645 -0.32377 38 1PX 0.00600 0.00126 -0.27208 -0.23618 0.31607 39 1PY 0.00489 0.01560 0.27663 0.35617 -0.22590 40 1PZ -0.00167 -0.00603 0.15464 0.18826 -0.19389 41 14 C 1S 0.00655 0.00055 -0.00463 -0.00069 0.01471 42 1PX -0.01319 0.01699 0.01345 0.02099 0.00579 43 1PY -0.02745 0.00903 -0.02037 -0.02750 0.03109 44 1PZ 0.01156 -0.00609 -0.00238 -0.00870 0.00534 45 15 C 1S 0.00803 0.01405 -0.00909 0.00524 0.01199 46 1PX -0.01667 -0.00067 0.00659 0.00168 -0.00694 47 1PY 0.01856 -0.00481 -0.01127 0.00646 0.01475 48 1PZ 0.01317 0.01260 -0.00482 0.00429 0.00427 49 16 C 1S -0.38493 0.14844 -0.00298 -0.00298 0.00644 50 1PX 0.22108 -0.09788 -0.01364 0.01507 -0.00654 51 1PY -0.54106 0.26011 -0.00864 0.01238 0.01809 52 1PZ 0.28410 -0.03613 -0.00270 -0.00947 -0.00373 53 17 H 1S 0.44144 0.62475 -0.00862 0.00340 0.00817 54 18 H 1S 0.00404 0.00240 0.50786 -0.30603 0.50826 55 19 H 1S -0.00950 0.00539 0.00063 0.00060 -0.00043 56 20 H 1S 0.00442 -0.00974 -0.00991 0.01435 0.00698 57 21 H 1S -0.00133 0.00088 -0.00411 -0.00479 0.00557 58 22 H 1S 0.00038 -0.00020 -0.00077 -0.00094 0.00137 59 23 H 1S 0.00027 -0.00020 -0.00108 -0.00102 -0.00075 60 24 H 1S 0.00088 -0.00177 -0.00028 0.00802 -0.00072 61 25 H 1S -0.00786 -0.00424 0.50653 0.35804 0.45247 62 26 H 1S -0.14937 -0.61840 -0.00168 0.01032 0.00426 63 27 H 1S 0.00369 0.00023 0.03729 -0.04287 -0.03748 64 28 H 1S -0.04902 0.01387 0.00265 -0.00257 -0.00204 65 29 H 1S -0.00302 0.00085 0.01152 0.01738 -0.01791 66 30 H 1S -0.00149 0.00193 -0.00373 -0.00706 0.00524 36 37 38 39 40 36 1PZ 1.10652 37 13 C 1S -0.20595 1.10725 38 1PX 0.19985 -0.00514 0.94737 39 1PY -0.23065 0.02261 0.00448 0.96302 40 1PZ 0.04064 -0.01474 0.02630 -0.01930 1.01716 41 14 C 1S 0.01409 0.25864 -0.16304 -0.42164 -0.14895 42 1PX 0.00419 0.04401 0.02272 -0.14767 -0.08346 43 1PY 0.02455 0.47788 -0.23294 -0.52629 -0.24129 44 1PZ 0.00184 0.13103 -0.06724 -0.20850 0.08651 45 15 C 1S -0.00739 -0.00130 0.00225 0.00353 0.00072 46 1PX -0.00660 -0.00159 0.00794 0.00653 0.01547 47 1PY -0.00779 -0.00976 0.00185 0.00550 0.03082 48 1PZ 0.00412 0.00406 -0.00740 -0.01184 -0.00352 49 16 C 1S -0.01044 -0.02945 0.01467 0.00529 -0.00077 50 1PX -0.00113 -0.00302 -0.00404 0.01225 0.01500 51 1PY -0.01530 -0.00219 0.00792 -0.03335 -0.00839 52 1PZ 0.00295 0.02584 -0.01176 -0.01262 -0.00445 53 17 H 1S -0.00399 0.03715 -0.03014 0.03512 0.00784 54 18 H 1S -0.59175 0.00065 -0.00327 0.01368 -0.03198 55 19 H 1S 0.00285 0.02714 -0.01587 -0.03839 -0.01953 56 20 H 1S -0.00297 0.00390 -0.00082 -0.00557 0.00830 57 21 H 1S 0.00420 -0.00029 -0.00355 -0.00429 0.00498 58 22 H 1S 0.00120 0.00343 0.00367 0.00214 -0.00313 59 23 H 1S -0.00125 0.00003 0.00052 0.00035 -0.00083 60 24 H 1S 0.00541 -0.01195 -0.02320 0.02292 -0.05911 61 25 H 1S 0.61308 0.00205 0.01256 0.00059 0.02263 62 26 H 1S 0.00282 0.00279 -0.00232 0.00346 0.00521 63 27 H 1S 0.02404 0.01088 -0.00609 -0.00373 0.00608 64 28 H 1S -0.00012 0.02039 -0.00369 -0.01664 -0.00959 65 29 H 1S -0.00250 -0.00860 0.01298 0.02914 -0.00585 66 30 H 1S -0.00343 0.01573 0.02738 -0.03261 0.08928 41 42 43 44 45 41 14 C 1S 1.13047 42 1PX 0.01837 0.97840 43 1PY -0.03074 -0.01832 0.99396 44 1PZ -0.05400 0.03100 0.01624 1.03366 45 15 C 1S 0.23160 -0.17813 -0.23891 0.31221 1.08474 46 1PX 0.22381 0.01554 -0.22569 0.23614 -0.00769 47 1PY 0.27247 -0.21671 -0.15244 0.31335 -0.04461 48 1PZ -0.33648 0.23760 0.32177 -0.31266 0.00554 49 16 C 1S -0.00202 -0.00480 -0.00344 -0.00357 0.19776 50 1PX -0.00862 -0.00615 0.01396 -0.00847 0.18035 51 1PY -0.00498 -0.00248 0.00646 0.01136 -0.23803 52 1PZ 0.00488 0.01256 -0.01717 0.00596 -0.32195 53 17 H 1S 0.00939 -0.00359 0.00201 0.00569 0.03732 54 18 H 1S 0.00652 -0.00114 0.01262 0.01011 0.00521 55 19 H 1S -0.00871 -0.02058 0.00686 -0.00466 0.51008 56 20 H 1S 0.00373 -0.00685 -0.00396 0.00490 -0.00155 57 21 H 1S -0.02349 -0.09669 0.03764 -0.00115 0.00222 58 22 H 1S -0.00377 -0.01614 0.00626 -0.00062 0.00029 59 23 H 1S 0.00154 0.00411 -0.00102 0.00018 -0.00039 60 24 H 1S -0.00300 -0.01441 0.00805 0.00234 0.00447 61 25 H 1S 0.03668 0.01684 0.04977 0.00774 -0.00011 62 26 H 1S 0.00307 -0.00817 0.00593 0.00106 -0.00967 63 27 H 1S 0.03468 -0.01062 -0.03016 0.03669 -0.00949 64 28 H 1S 0.00829 0.03445 -0.01618 -0.00047 0.50099 65 29 H 1S 0.57616 -0.20025 -0.15022 -0.75409 -0.01622 66 30 H 1S -0.00370 -0.02716 0.01997 -0.00460 0.00007 46 47 48 49 50 46 1PX 1.09159 47 1PY -0.00010 1.04916 48 1PZ 0.06949 -0.00704 1.03755 49 16 C 1S -0.17912 0.27168 0.29349 1.08840 50 1PX -0.06662 0.20024 0.22609 -0.00595 1.10497 51 1PY 0.18400 -0.19636 -0.32682 -0.01109 0.05627 52 1PZ 0.23920 -0.35482 -0.33224 0.04329 0.03544 53 17 H 1S -0.02542 0.04137 0.03840 -0.01117 -0.00125 54 18 H 1S 0.00240 0.00567 -0.00072 0.03241 -0.01185 55 19 H 1S -0.59447 -0.48863 -0.34256 -0.00347 0.00297 56 20 H 1S -0.00270 -0.00390 -0.00833 0.50573 0.58300 57 21 H 1S 0.02108 -0.00064 0.00096 -0.00598 -0.00619 58 22 H 1S 0.00101 0.00090 -0.00065 -0.00034 -0.00039 59 23 H 1S -0.00064 0.00024 -0.00022 0.00000 -0.00012 60 24 H 1S 0.00480 0.00476 -0.00515 -0.00043 -0.00017 61 25 H 1S -0.00309 -0.00086 0.00089 0.00078 -0.00357 62 26 H 1S 0.00347 -0.00791 -0.01313 0.00309 0.01042 63 27 H 1S 0.00345 -0.00996 -0.00236 0.51279 -0.66281 64 28 H 1S 0.58002 -0.47481 0.37587 -0.00655 -0.00187 65 29 H 1S -0.00557 -0.01651 0.02554 0.02276 0.02126 66 30 H 1S -0.00043 0.00036 0.00089 -0.00293 -0.00234 51 52 53 54 55 51 1PY 1.00482 52 1PZ -0.00372 1.04545 53 17 H 1S -0.00327 0.01161 0.87802 54 18 H 1S 0.05073 -0.01619 0.01284 0.85956 55 19 H 1S 0.00897 0.01298 -0.00082 0.00018 0.86936 56 20 H 1S 0.15287 0.59543 -0.00560 0.00513 0.05541 57 21 H 1S 0.00674 0.00807 -0.00061 0.00048 -0.00991 58 22 H 1S 0.00089 0.00140 -0.00023 -0.00045 -0.00141 59 23 H 1S -0.00026 -0.00055 0.00004 0.00005 0.00039 60 24 H 1S 0.00055 0.00170 -0.00067 -0.00949 -0.00257 61 25 H 1S 0.00651 -0.00469 -0.01744 0.02144 0.00527 62 26 H 1S -0.00545 0.00248 0.01527 -0.01763 0.00796 63 27 H 1S -0.40593 0.32789 -0.00413 -0.01004 -0.01803 64 28 H 1S -0.00546 0.00385 -0.00984 0.00432 0.01992 65 29 H 1S -0.02421 -0.02967 0.00458 -0.00212 -0.02041 66 30 H 1S 0.00295 0.00270 0.00085 0.01345 -0.00070 56 57 58 59 60 56 20 H 1S 0.86646 57 21 H 1S 0.00163 0.86035 58 22 H 1S -0.00016 0.01467 0.87914 59 23 H 1S 0.00014 0.00453 -0.00542 0.86887 60 24 H 1S 0.00123 0.00153 0.00004 0.05703 0.86134 61 25 H 1S 0.00879 0.00211 0.00047 0.00042 0.02826 62 26 H 1S 0.06295 -0.00040 0.00000 -0.00023 0.00042 63 27 H 1S 0.01493 0.00271 0.00029 0.00000 0.00047 64 28 H 1S -0.01893 0.07201 0.00271 -0.00040 0.00212 65 29 H 1S 0.00112 0.00774 0.00104 -0.00029 -0.00805 66 30 H 1S -0.00032 0.03944 -0.00774 0.00255 -0.00036 61 62 63 64 65 61 25 H 1S 0.86132 62 26 H 1S 0.05705 0.86885 63 27 H 1S 0.00006 -0.00541 0.87914 64 28 H 1S 0.00156 0.00454 0.01466 0.86034 65 29 H 1S -0.00036 0.00254 -0.00775 0.03938 0.86969 66 30 H 1S -0.00806 -0.00029 0.00105 0.00775 0.01749 66 66 30 H 1S 0.86973 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08842 2 1PX 0.00000 1.10488 3 1PY 0.00000 0.00000 1.00492 4 1PZ 0.00000 0.00000 0.00000 1.04543 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08475 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 6 7 8 9 10 6 1PX 1.09167 7 1PY 0.00000 1.04912 8 1PZ 0.00000 0.00000 1.03745 9 3 C 1S 0.00000 0.00000 0.00000 1.13047 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97856 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 11 12 13 14 15 11 1PY 0.99400 12 1PZ 0.00000 1.03356 13 4 C 1S 0.00000 0.00000 1.10724 14 1PX 0.00000 0.00000 0.00000 0.94733 15 1PY 0.00000 0.00000 0.00000 0.00000 0.96309 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 16 17 18 19 20 16 1PZ 1.01731 17 5 C 1S 0.00000 1.08123 18 1PX 0.00000 0.00000 1.03051 19 1PY 0.00000 0.00000 0.00000 1.05014 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.10644 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 21 22 23 24 25 21 6 C 1S 1.08803 22 1PX 0.00000 1.03689 23 1PY 0.00000 0.00000 1.00973 24 1PZ 0.00000 0.00000 0.00000 1.10613 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86646 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 26 27 28 29 30 26 8 H 1S 0.86938 27 9 H 1S 0.00000 0.85956 28 10 H 1S 0.00000 0.00000 0.87803 29 11 C 1S 0.00000 0.00000 0.00000 1.08802 30 1PX 0.00000 0.00000 0.00000 0.00000 1.03682 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 31 32 33 34 35 31 1PY 1.00965 32 1PZ 0.00000 1.10629 33 12 C 1S 0.00000 0.00000 1.08123 34 1PX 0.00000 0.00000 0.00000 1.03044 35 1PY 0.00000 0.00000 0.00000 0.00000 1.05017 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 36 37 38 39 40 36 1PZ 1.10652 37 13 C 1S 0.00000 1.10725 38 1PX 0.00000 0.00000 0.94737 39 1PY 0.00000 0.00000 0.00000 0.96302 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.01716 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 41 42 43 44 45 41 14 C 1S 1.13047 42 1PX 0.00000 0.97840 43 1PY 0.00000 0.00000 0.99396 44 1PZ 0.00000 0.00000 0.00000 1.03366 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.08474 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 46 47 48 49 50 46 1PX 1.09159 47 1PY 0.00000 1.04916 48 1PZ 0.00000 0.00000 1.03755 49 16 C 1S 0.00000 0.00000 0.00000 1.08840 50 1PX 0.00000 0.00000 0.00000 0.00000 1.10497 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 51 52 53 54 55 51 1PY 1.00482 52 1PZ 0.00000 1.04545 53 17 H 1S 0.00000 0.00000 0.87802 54 18 H 1S 0.00000 0.00000 0.00000 0.85956 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.86936 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 0.86646 57 21 H 1S 0.00000 0.86035 58 22 H 1S 0.00000 0.00000 0.87914 59 23 H 1S 0.00000 0.00000 0.00000 0.86887 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.86134 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 0.86132 62 26 H 1S 0.00000 0.86885 63 27 H 1S 0.00000 0.00000 0.87914 64 28 H 1S 0.00000 0.00000 0.00000 0.86034 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.86969 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.86973 Gross orbital populations: 1 1 1 C 1S 1.08842 2 1PX 1.10488 3 1PY 1.00492 4 1PZ 1.04543 5 2 C 1S 1.08475 6 1PX 1.09167 7 1PY 1.04912 8 1PZ 1.03745 9 3 C 1S 1.13047 10 1PX 0.97856 11 1PY 0.99400 12 1PZ 1.03356 13 4 C 1S 1.10724 14 1PX 0.94733 15 1PY 0.96309 16 1PZ 1.01731 17 5 C 1S 1.08123 18 1PX 1.03051 19 1PY 1.05014 20 1PZ 1.10644 21 6 C 1S 1.08803 22 1PX 1.03689 23 1PY 1.00973 24 1PZ 1.10613 25 7 H 1S 0.86646 26 8 H 1S 0.86938 27 9 H 1S 0.85956 28 10 H 1S 0.87803 29 11 C 1S 1.08802 30 1PX 1.03682 31 1PY 1.00965 32 1PZ 1.10629 33 12 C 1S 1.08123 34 1PX 1.03044 35 1PY 1.05017 36 1PZ 1.10652 37 13 C 1S 1.10725 38 1PX 0.94737 39 1PY 0.96302 40 1PZ 1.01716 41 14 C 1S 1.13047 42 1PX 0.97840 43 1PY 0.99396 44 1PZ 1.03366 45 15 C 1S 1.08474 46 1PX 1.09159 47 1PY 1.04916 48 1PZ 1.03755 49 16 C 1S 1.08840 50 1PX 1.10497 51 1PY 1.00482 52 1PZ 1.04545 53 17 H 1S 0.87802 54 18 H 1S 0.85956 55 19 H 1S 0.86936 56 20 H 1S 0.86646 57 21 H 1S 0.86035 58 22 H 1S 0.87914 59 23 H 1S 0.86887 60 24 H 1S 0.86134 61 25 H 1S 0.86132 62 26 H 1S 0.86885 63 27 H 1S 0.87914 64 28 H 1S 0.86034 65 29 H 1S 0.86969 66 30 H 1S 0.86973 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243650 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.262975 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136593 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.034965 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268316 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.240778 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.866460 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869378 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859563 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878028 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.240778 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268360 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 4.034802 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.136497 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.263043 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.243636 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.878024 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859557 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.869360 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.866464 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.860351 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.879143 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.868866 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861341 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.861322 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.868854 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.879136 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.860340 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.869689 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869732 Mulliken charges: 1 1 C -0.243650 2 C -0.262975 3 C -0.136593 4 C -0.034965 5 C -0.268316 6 C -0.240778 7 H 0.133540 8 H 0.130622 9 H 0.140437 10 H 0.121972 11 C -0.240778 12 C -0.268360 13 C -0.034802 14 C -0.136497 15 C -0.263043 16 C -0.243636 17 H 0.121976 18 H 0.140443 19 H 0.130640 20 H 0.133536 21 H 0.139649 22 H 0.120857 23 H 0.131134 24 H 0.138659 25 H 0.138678 26 H 0.131146 27 H 0.120864 28 H 0.139660 29 H 0.130311 30 H 0.130268 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010748 2 C 0.007296 3 C -0.006325 4 C -0.034965 5 C 0.010780 6 C 0.012328 11 C 0.012344 12 C 0.010762 13 C -0.034802 14 C -0.006186 15 C 0.007257 16 C 0.010764 APT charges: 1 1 C -0.243650 2 C -0.262975 3 C -0.136593 4 C -0.034965 5 C -0.268316 6 C -0.240778 7 H 0.133540 8 H 0.130622 9 H 0.140437 10 H 0.121972 11 C -0.240778 12 C -0.268360 13 C -0.034802 14 C -0.136497 15 C -0.263043 16 C -0.243636 17 H 0.121976 18 H 0.140443 19 H 0.130640 20 H 0.133536 21 H 0.139649 22 H 0.120857 23 H 0.131134 24 H 0.138659 25 H 0.138678 26 H 0.131146 27 H 0.120864 28 H 0.139660 29 H 0.130311 30 H 0.130268 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010748 2 C 0.007296 3 C -0.006325 4 C -0.034965 5 C 0.010780 6 C 0.012328 11 C 0.012344 12 C 0.010762 13 C -0.034802 14 C -0.006186 15 C 0.007257 16 C 0.010764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= -0.2007 Z= 0.8576 Tot= 0.8808 N-N= 4.166975449537D+02 E-N=-7.497433755287D+02 KE=-4.352796670771D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.087786 -1.158768 2 O -1.057901 -1.127124 3 O -0.971110 -1.030775 4 O -0.960979 -1.030279 5 O -0.932355 -1.001336 6 O -0.876047 -0.940290 7 O -0.808327 -0.864222 8 O -0.786161 -0.841087 9 O -0.747293 -0.811473 10 O -0.722560 -0.780178 11 O -0.653971 -0.725250 12 O -0.603651 -0.644388 13 O -0.599766 -0.657084 14 O -0.599604 -0.635629 15 O -0.575708 -0.621542 16 O -0.556689 -0.588956 17 O -0.520978 -0.564430 18 O -0.518214 -0.563754 19 O -0.506829 -0.549528 20 O -0.490648 -0.518062 21 O -0.478866 -0.519303 22 O -0.463129 -0.484101 23 O -0.462984 -0.510172 24 O -0.454581 -0.519026 25 O -0.440491 -0.506966 26 O -0.437497 -0.471598 27 O -0.430747 -0.472684 28 O -0.428422 -0.474632 29 O -0.412921 -0.464519 30 O -0.400788 -0.459771 31 O -0.395058 -0.451017 32 O -0.313037 -0.401072 33 O -0.277457 -0.374970 34 V 0.017589 -0.327284 35 V 0.048994 -0.308993 36 V 0.151658 -0.217938 37 V 0.153013 -0.218481 38 V 0.157288 -0.220028 39 V 0.158732 -0.219330 40 V 0.164317 -0.221401 41 V 0.165495 -0.233778 42 V 0.175304 -0.225128 43 V 0.180354 -0.220520 44 V 0.183775 -0.224720 45 V 0.184575 -0.245989 46 V 0.203481 -0.278558 47 V 0.206405 -0.242070 48 V 0.209291 -0.265154 49 V 0.213057 -0.254480 50 V 0.214196 -0.236916 51 V 0.214902 -0.247725 52 V 0.221865 -0.243484 53 V 0.224876 -0.259444 54 V 0.227198 -0.248883 55 V 0.229716 -0.243606 56 V 0.230348 -0.249253 57 V 0.236039 -0.268838 58 V 0.238388 -0.276855 59 V 0.241380 -0.268917 60 V 0.241890 -0.275093 61 V 0.242193 -0.269134 62 V 0.242942 -0.264131 63 V 0.244978 -0.261558 64 V 0.245419 -0.268063 65 V 0.250209 -0.251522 66 V 0.252367 -0.251525 Total kinetic energy from orbitals=-4.352796670771D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.374 -0.014 52.054 -0.013 1.592 47.719 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 0.000002534 -0.000010386 -0.000007206 2 6 0.000000499 0.000020328 0.000011753 3 6 0.053296537 -0.031255404 0.009858363 4 6 0.099768063 0.031273136 -0.009897844 5 6 0.000003144 0.000011013 0.000010952 6 6 -0.000015513 0.000003037 -0.000003097 7 1 -0.000000479 -0.000002791 0.000001550 8 1 0.000002041 -0.000002952 -0.000001513 9 1 0.000001105 0.000000504 -0.000004051 10 1 -0.000000286 -0.000000434 0.000003425 11 6 0.000013528 0.000002019 -0.000002537 12 6 -0.000003160 0.000010141 0.000009474 13 6 -0.099773515 0.031198004 -0.009830778 14 6 -0.053288039 -0.031245805 0.009855205 15 6 -0.000000271 0.000021084 0.000009949 16 6 -0.000003660 -0.000010230 -0.000006065 17 1 -0.000000440 -0.000000542 0.000003447 18 1 -0.000001061 -0.000000692 -0.000004230 19 1 -0.000001323 -0.000001950 -0.000001574 20 1 0.000000611 -0.000002657 0.000002145 21 1 0.000002224 -0.000005684 -0.000004025 22 1 0.000004746 -0.000000867 -0.000000147 23 1 0.000000431 0.000000164 0.000001664 24 1 0.000001829 0.000001841 -0.000000713 25 1 -0.000001252 0.000001586 -0.000000029 26 1 -0.000000742 0.000000337 0.000001691 27 1 -0.000004827 -0.000000819 0.000000295 28 1 -0.000002038 -0.000005947 -0.000003378 29 1 -0.000003516 0.000001440 -0.000001305 30 1 0.000002830 0.000002525 -0.000001422 ------------------------------------------------------------------- Cartesian Forces: Max 0.099773515 RMS 0.018221479 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.153069709 RMS 0.017342247 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 --- -0.11487 -0.00092 0.00023 0.00128 0.00142 Eigenvalues --- 0.00222 0.00262 0.00427 0.00976 0.01641 Eigenvalues --- 0.02389 0.02430 0.02917 0.03065 0.03065 Eigenvalues --- 0.03131 0.03167 0.03173 0.03261 0.03343 Eigenvalues --- 0.03391 0.03438 0.03828 0.04061 0.04264 Eigenvalues --- 0.04566 0.04685 0.05790 0.05980 0.06612 Eigenvalues --- 0.06676 0.06801 0.06826 0.06961 0.07297 Eigenvalues --- 0.07318 0.07375 0.07517 0.07722 0.08353 Eigenvalues --- 0.08545 0.09422 0.09433 0.09563 0.09594 Eigenvalues --- 0.09982 0.12591 0.13039 0.13236 0.15373 Eigenvalues --- 0.15953 0.16961 0.17108 0.23719 0.24416 Eigenvalues --- 0.24469 0.24525 0.25065 0.25234 0.25398 Eigenvalues --- 0.25403 0.25435 0.25436 0.25452 0.25460 Eigenvalues --- 0.26007 0.26115 0.26992 0.27088 0.27439 Eigenvalues --- 0.27524 0.31159 0.31469 0.34113 0.34450 Eigenvalues --- 0.34474 0.34743 0.37163 0.39118 0.42094 Eigenvalues --- 0.42360 0.43601 0.54069 0.55927 Eigenvectors required to have negative eigenvalues: A17 A44 A18 A43 A16 1 0.49447 0.49445 -0.32439 -0.32438 -0.16615 A45 D75 D27 R24 R8 1 -0.16604 0.10440 -0.10331 -0.09822 -0.09796 RFO step: Lambda0=1.245444478D-01 Lambda=-7.06064484D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.12153414 RMS(Int)= 0.00519788 Iteration 2 RMS(Cart)= 0.01510002 RMS(Int)= 0.00153986 Iteration 3 RMS(Cart)= 0.00009056 RMS(Int)= 0.00153908 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00153908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92537 0.00597 0.00000 0.00346 0.00315 2.92853 R2 2.91266 0.00705 0.00000 -0.00155 -0.00343 2.90923 R3 2.09216 0.00000 0.00000 -0.00061 -0.00061 2.09154 R4 2.08642 0.00000 0.00000 -0.00079 -0.00079 2.08563 R5 2.82895 -0.00346 0.00000 -0.02936 -0.02796 2.80100 R6 2.08994 0.00000 0.00000 0.00399 0.00399 2.09393 R7 2.10287 0.00001 0.00000 -0.01011 -0.01011 2.09276 R8 2.72121 0.00939 0.00000 -0.01788 -0.01700 2.70421 R9 2.04057 0.00000 0.00000 -0.00981 -0.00981 2.03077 R10 2.80072 -0.00614 0.00000 0.03402 0.03487 2.83559 R11 2.72121 -0.15307 0.00000 -0.13083 -0.13083 2.59037 R12 2.92467 0.00355 0.00000 -0.00352 -0.00434 2.92033 R13 2.09236 0.00000 0.00000 -0.00121 -0.00121 2.09115 R14 2.09293 0.00000 0.00000 -0.00033 -0.00033 2.09260 R15 2.08629 0.00000 0.00000 0.00002 0.00002 2.08631 R16 2.09084 0.00000 0.00000 0.00071 0.00071 2.09155 R17 2.92459 0.00354 0.00000 -0.00138 -0.00183 2.92276 R18 2.91262 0.00704 0.00000 0.00119 0.00165 2.91428 R19 2.08630 0.00000 0.00000 -0.00033 -0.00033 2.08597 R20 2.09084 0.00000 0.00000 0.00062 0.00062 2.09147 R21 2.80075 -0.00615 0.00000 0.03003 0.02999 2.83074 R22 2.09238 0.00000 0.00000 -0.00129 -0.00129 2.09109 R23 2.09296 0.00000 0.00000 -0.00075 -0.00075 2.09221 R24 2.72120 0.00935 0.00000 -0.01993 -0.01898 2.70223 R25 2.82891 -0.00345 0.00000 -0.03153 -0.03179 2.79712 R26 2.04059 0.00000 0.00000 -0.00915 -0.00915 2.03143 R27 2.92532 0.00597 0.00000 0.00638 0.00578 2.93110 R28 2.08995 0.00000 0.00000 0.00317 0.00317 2.09312 R29 2.10290 0.00001 0.00000 -0.01037 -0.01037 2.09253 R30 2.09216 0.00000 0.00000 -0.00091 -0.00091 2.09125 R31 2.08643 0.00000 0.00000 -0.00110 -0.00110 2.08532 A1 1.96937 0.01227 0.00000 -0.01235 -0.01279 1.95658 A2 1.90339 -0.00293 0.00000 0.00399 0.00370 1.90708 A3 1.91297 -0.00445 0.00000 0.00005 0.00061 1.91358 A4 1.90082 -0.00624 0.00000 0.00015 0.00045 1.90127 A5 1.91491 -0.00113 0.00000 0.00825 0.00820 1.92311 A6 1.85904 0.00188 0.00000 0.00062 0.00054 1.85958 A7 1.93274 -0.00238 0.00000 -0.00900 -0.00705 1.92570 A8 1.92272 0.00352 0.00000 0.00668 0.00684 1.92956 A9 1.91029 -0.00217 0.00000 -0.00386 -0.00513 1.90516 A10 1.93084 -0.00198 0.00000 -0.00366 -0.00412 1.92672 A11 1.91518 0.00346 0.00000 0.01853 0.01781 1.93299 A12 1.85026 -0.00032 0.00000 -0.00844 -0.00816 1.84210 A13 2.00013 -0.01317 0.00000 0.03651 0.03402 2.03416 A14 2.06486 0.00455 0.00000 0.03323 0.02963 2.09449 A15 2.11037 0.00472 0.00000 0.00045 -0.00526 2.10511 A16 2.10915 0.02992 0.00000 -0.06232 -0.06166 2.04748 A17 1.84331 -0.09371 0.00000 0.13756 0.13409 1.97740 A18 2.30595 0.06414 0.00000 -0.09098 -0.09088 2.21507 A19 1.88958 -0.01499 0.00000 0.02312 0.02392 1.91350 A20 1.94217 0.00329 0.00000 -0.00329 -0.00346 1.93871 A21 1.92886 0.00593 0.00000 -0.01110 -0.01150 1.91736 A22 1.92463 0.00603 0.00000 -0.00448 -0.00579 1.91884 A23 1.92817 0.00245 0.00000 -0.00316 -0.00228 1.92589 A24 1.85080 -0.00210 0.00000 -0.00202 -0.00196 1.84883 A25 1.95642 -0.00329 0.00000 -0.00506 -0.00545 1.95097 A26 1.91639 -0.00020 0.00000 0.00512 0.00532 1.92171 A27 1.90663 0.00219 0.00000 -0.00045 -0.00041 1.90622 A28 1.91565 0.00043 0.00000 -0.00032 0.00021 1.91586 A29 1.90774 0.00155 0.00000 0.00265 0.00237 1.91011 A30 1.85837 -0.00051 0.00000 -0.00179 -0.00185 1.85653 A31 1.95630 -0.00329 0.00000 -0.00378 -0.00417 1.95213 A32 1.91568 0.00043 0.00000 0.00063 0.00085 1.91653 A33 1.90778 0.00155 0.00000 0.00206 0.00208 1.90986 A34 1.91643 -0.00020 0.00000 0.00454 0.00439 1.92082 A35 1.90666 0.00219 0.00000 -0.00173 -0.00134 1.90532 A36 1.85836 -0.00051 0.00000 -0.00162 -0.00168 1.85668 A37 1.88978 -0.01499 0.00000 0.01579 0.01574 1.90552 A38 1.92464 0.00603 0.00000 -0.00170 -0.00078 1.92386 A39 1.92813 0.00245 0.00000 -0.00114 -0.00200 1.92613 A40 1.94209 0.00330 0.00000 -0.00875 -0.00906 1.93303 A41 1.92880 0.00592 0.00000 -0.00428 -0.00399 1.92480 A42 1.85077 -0.00210 0.00000 -0.00053 -0.00057 1.85020 A43 2.30583 0.06415 0.00000 -0.04050 -0.04481 2.26102 A44 1.84333 -0.09373 0.00000 0.14239 0.13915 1.98248 A45 2.10937 0.02991 0.00000 -0.07202 -0.07326 2.03611 A46 2.00045 -0.01318 0.00000 0.02600 0.02474 2.02519 A47 2.11031 0.00473 0.00000 0.00054 -0.00283 2.10749 A48 2.06488 0.00456 0.00000 0.03209 0.02833 2.09321 A49 1.93291 -0.00238 0.00000 -0.01740 -0.01807 1.91485 A50 1.93088 -0.00198 0.00000 0.00028 0.00086 1.93174 A51 1.91500 0.00345 0.00000 0.01848 0.01833 1.93333 A52 1.92272 0.00351 0.00000 0.00786 0.00712 1.92984 A53 1.91027 -0.00217 0.00000 -0.00133 -0.00014 1.91013 A54 1.85025 -0.00032 0.00000 -0.00717 -0.00729 1.84296 A55 1.96928 0.01226 0.00000 -0.01008 -0.01085 1.95844 A56 1.90085 -0.00623 0.00000 -0.00074 -0.00020 1.90065 A57 1.91495 -0.00113 0.00000 0.00728 0.00718 1.92213 A58 1.90342 -0.00293 0.00000 0.00339 0.00350 1.90693 A59 1.91298 -0.00444 0.00000 -0.00015 0.00020 1.91318 A60 1.85902 0.00188 0.00000 0.00090 0.00077 1.85979 D1 -0.52040 0.00501 0.00000 0.00245 0.00192 -0.51847 D2 1.62126 0.00329 0.00000 -0.00372 -0.00342 1.61785 D3 -2.63404 0.00365 0.00000 -0.01235 -0.01238 -2.64642 D4 1.59430 0.00311 0.00000 -0.00269 -0.00332 1.59098 D5 -2.54722 0.00139 0.00000 -0.00887 -0.00867 -2.55589 D6 -0.51935 0.00175 0.00000 -0.01750 -0.01763 -0.53697 D7 -2.65994 0.00121 0.00000 0.00035 -0.00022 -2.66016 D8 -0.51828 -0.00051 0.00000 -0.00583 -0.00557 -0.52385 D9 1.50960 -0.00014 0.00000 -0.01446 -0.01453 1.49507 D10 1.06631 0.00087 0.00000 0.00270 0.00176 1.06807 D11 -3.08283 -0.00096 0.00000 0.00246 0.00205 -3.08078 D12 -1.05090 -0.00044 0.00000 0.00296 0.00262 -1.04828 D13 -1.04985 0.00091 0.00000 0.00564 0.00511 -1.04474 D14 1.08420 -0.00093 0.00000 0.00541 0.00540 1.08960 D15 3.11613 -0.00040 0.00000 0.00591 0.00596 3.12210 D16 -3.07842 0.00283 0.00000 0.00020 -0.00041 -3.07883 D17 -0.94438 0.00099 0.00000 -0.00003 -0.00012 -0.94449 D18 1.08756 0.00152 0.00000 0.00047 0.00044 1.08800 D19 -0.42716 0.00751 0.00000 -0.04309 -0.04296 -0.47012 D20 2.23747 0.00070 0.00000 0.10091 0.10360 2.34107 D21 -2.56410 0.00604 0.00000 -0.04288 -0.04401 -2.60810 D22 0.10053 -0.00077 0.00000 0.10112 0.10255 0.20309 D23 1.68359 0.00552 0.00000 -0.04156 -0.04228 1.64132 D24 -1.93496 -0.00128 0.00000 0.10245 0.10428 -1.83068 D25 0.98818 -0.00257 0.00000 0.02519 0.02500 1.01318 D26 -1.94338 -0.01115 0.00000 0.10036 0.10462 -1.83876 D27 -1.66286 0.00466 0.00000 -0.13306 -0.13302 -1.79588 D28 1.68877 -0.00392 0.00000 -0.05789 -0.05340 1.63537 D29 -0.41989 0.00356 0.00000 0.00417 0.00345 -0.41644 D30 1.69789 0.00326 0.00000 0.01175 0.00990 1.70779 D31 -2.53382 0.00647 0.00000 0.00013 -0.00182 -2.53564 D32 2.44756 -0.00879 0.00000 -0.06105 -0.05671 2.39085 D33 -1.71785 -0.00910 0.00000 -0.05347 -0.05026 -1.76810 D34 0.33364 -0.00589 0.00000 -0.06509 -0.06198 0.27165 D35 2.89767 0.00004 0.00000 0.08976 0.09183 2.98950 D36 -0.00083 0.00003 0.00000 -0.05132 -0.05615 -0.05698 D37 -0.00019 0.00001 0.00000 0.16625 0.17109 0.17090 D38 -2.89868 0.00000 0.00000 0.02517 0.02311 -2.87558 D39 -0.56988 -0.00263 0.00000 -0.00140 -0.00142 -0.57130 D40 -2.70434 -0.00044 0.00000 -0.00427 -0.00464 -2.70898 D41 1.54669 -0.00096 0.00000 -0.00346 -0.00389 1.54280 D42 -2.69845 -0.00082 0.00000 -0.00939 -0.00896 -2.70741 D43 1.45027 0.00138 0.00000 -0.01226 -0.01217 1.43809 D44 -0.58189 0.00086 0.00000 -0.01145 -0.01143 -0.59331 D45 1.54448 -0.00337 0.00000 -0.00229 -0.00172 1.54276 D46 -0.58999 -0.00118 0.00000 -0.00515 -0.00493 -0.59492 D47 -2.62214 -0.00170 0.00000 -0.00435 -0.00418 -2.62633 D48 0.57067 0.00262 0.00000 -0.01856 -0.01828 0.55239 D49 2.69927 0.00081 0.00000 -0.02028 -0.01982 2.67945 D50 -1.54371 0.00337 0.00000 -0.02264 -0.02219 -1.56590 D51 2.70513 0.00043 0.00000 -0.01490 -0.01493 2.69021 D52 -1.44945 -0.00138 0.00000 -0.01662 -0.01647 -1.46592 D53 0.59075 0.00118 0.00000 -0.01898 -0.01884 0.57191 D54 -1.54588 0.00095 0.00000 -0.01531 -0.01527 -1.56115 D55 0.58272 -0.00086 0.00000 -0.01703 -0.01681 0.56591 D56 2.62293 0.00170 0.00000 -0.01939 -0.01918 2.60374 D57 -1.06656 -0.00087 0.00000 0.00289 0.00283 -1.06373 D58 1.04960 -0.00091 0.00000 0.00006 0.00006 1.04966 D59 3.07819 -0.00283 0.00000 0.00478 0.00490 3.08309 D60 3.08259 0.00096 0.00000 0.00146 0.00150 3.08409 D61 -1.08443 0.00093 0.00000 -0.00137 -0.00127 -1.08571 D62 0.94415 -0.00099 0.00000 0.00335 0.00358 0.94773 D63 1.05064 0.00043 0.00000 0.00183 0.00181 1.05244 D64 -3.11639 0.00040 0.00000 -0.00101 -0.00097 -3.11735 D65 -1.08780 -0.00152 0.00000 0.00371 0.00388 -1.08392 D66 -2.44965 0.00878 0.00000 -0.14286 -0.13798 -2.58763 D67 0.41850 -0.00356 0.00000 0.03993 0.03792 0.45642 D68 1.71567 0.00909 0.00000 -0.14567 -0.14163 1.57404 D69 -1.69937 -0.00326 0.00000 0.03712 0.03427 -1.66510 D70 -0.33568 0.00588 0.00000 -0.13683 -0.13285 -0.46854 D71 2.53246 -0.00646 0.00000 0.04595 0.04305 2.57551 D72 1.94540 0.01112 0.00000 0.03685 0.04119 1.98659 D73 -1.68614 0.00389 0.00000 0.17036 0.17368 -1.51246 D74 -0.98666 0.00258 0.00000 -0.08548 -0.08631 -1.07297 D75 1.66498 -0.00465 0.00000 0.04803 0.04618 1.71117 D76 0.42642 -0.00750 0.00000 0.08046 0.08275 0.50917 D77 2.56349 -0.00603 0.00000 0.07869 0.08004 2.64354 D78 -1.68430 -0.00552 0.00000 0.08122 0.08275 -1.60155 D79 -2.23878 -0.00070 0.00000 -0.03997 -0.03930 -2.27808 D80 -0.10170 0.00077 0.00000 -0.04174 -0.04200 -0.14370 D81 1.93369 0.00128 0.00000 -0.03922 -0.03930 1.89440 D82 0.52070 -0.00500 0.00000 -0.01927 -0.01892 0.50178 D83 -1.59400 -0.00311 0.00000 -0.01407 -0.01399 -1.60799 D84 2.66023 -0.00121 0.00000 -0.01699 -0.01703 2.64320 D85 -1.62113 -0.00328 0.00000 -0.01320 -0.01260 -1.63373 D86 2.54736 -0.00139 0.00000 -0.00799 -0.00767 2.53969 D87 0.51841 0.00051 0.00000 -0.01091 -0.01071 0.50770 D88 2.63421 -0.00365 0.00000 -0.00826 -0.00777 2.62644 D89 0.51951 -0.00175 0.00000 -0.00305 -0.00285 0.51667 D90 -1.50944 0.00014 0.00000 -0.00598 -0.00588 -1.51532 Item Value Threshold Converged? Maximum Force 0.153070 0.000450 NO RMS Force 0.017342 0.000300 NO Maximum Displacement 0.467004 0.001800 NO RMS Displacement 0.118781 0.001200 NO Predicted change in Energy= 2.469077D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.458259 -0.607828 -1.045691 2 6 0 -1.932376 -1.529282 0.083899 3 6 0 -1.268669 -0.725222 1.137450 4 6 0 -0.700009 0.522168 0.727056 5 6 0 -1.619775 1.521375 0.088925 6 6 0 -2.835666 0.790553 -0.524006 7 1 0 -1.678303 -0.502407 -1.823864 8 1 0 -2.760140 -2.125178 0.516931 9 1 0 -1.962945 2.273175 0.824843 10 1 0 -3.263421 1.397669 -1.340896 11 6 0 2.846901 0.802038 -0.500276 12 6 0 1.612551 1.518065 0.096239 13 6 0 0.668131 0.494063 0.647044 14 6 0 1.240067 -0.749561 1.060644 15 6 0 1.915883 -1.536846 0.005009 16 6 0 2.484773 -0.581770 -1.076662 17 1 0 3.301739 1.431575 -1.284674 18 1 0 1.926028 2.227226 0.885727 19 1 0 2.723164 -2.159611 0.437801 20 1 0 1.734038 -0.450559 -1.879058 21 1 0 -1.229025 -2.267943 -0.347503 22 1 0 -3.328141 -1.079543 -1.534432 23 1 0 -3.630027 0.692089 0.240388 24 1 0 -1.076475 2.087139 -0.692724 25 1 0 1.108718 2.127259 -0.678880 26 1 0 3.616203 0.678290 0.285709 27 1 0 3.371040 -1.040928 -1.547224 28 1 0 1.210713 -2.248886 -0.466043 29 1 0 1.467703 -0.932808 2.095150 30 1 0 -1.483746 -0.914209 2.173244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549711 0.000000 3 C 2.488977 1.482224 0.000000 4 C 2.740614 2.478069 1.431007 0.000000 5 C 2.554195 3.066635 2.503973 1.500531 0.000000 6 C 1.539499 2.562638 2.741074 2.489621 1.545372 7 H 1.106797 2.181418 2.997804 2.917877 2.785297 8 H 2.198925 1.108063 2.137617 3.361061 3.844603 9 H 3.470505 3.874095 3.093562 2.161156 1.106591 10 H 2.181158 3.516925 3.824644 3.407933 2.182032 11 C 5.516332 5.349561 4.685359 3.763675 4.562433 12 C 4.732327 4.674718 3.797090 2.595704 3.232336 13 C 3.722073 3.342708 2.340587 1.370766 2.569315 14 C 4.258444 3.409749 2.510029 2.343602 3.778899 15 C 4.593491 3.849075 3.475993 3.406433 4.675536 16 C 4.943198 4.664320 4.360184 3.822947 4.757008 17 H 6.115051 6.167303 5.604203 4.570347 5.110395 18 H 5.566855 5.444406 4.357339 3.135039 3.702139 19 H 5.608558 4.711328 4.299036 4.358179 5.703726 20 H 4.277218 4.296445 4.265092 3.696298 4.359993 21 H 2.180473 1.107443 2.141645 3.036323 3.834330 22 H 1.103666 2.183900 3.392038 3.819278 3.509783 23 H 2.171824 2.800178 2.896464 2.975017 2.179856 24 H 3.049059 3.796605 3.360931 2.146308 1.107357 25 H 4.509831 4.816677 4.133724 2.797225 2.898498 26 H 6.350261 5.975017 5.153376 4.341526 5.307069 27 H 5.866842 5.570033 5.369734 4.918238 5.843852 28 H 4.060840 3.270975 3.322661 3.571146 4.747054 29 H 5.038221 3.995178 2.906547 2.947476 4.424983 30 H 3.377142 2.223724 1.074636 2.183777 3.208576 6 7 8 9 10 6 C 0.000000 7 H 2.168148 0.000000 8 H 3.096893 3.046815 0.000000 9 H 2.186139 3.847145 4.480607 0.000000 10 H 1.104026 2.521140 4.014383 2.673607 0.000000 11 C 5.682628 4.891926 6.406420 5.201424 6.196568 12 C 4.549793 4.312636 5.707069 3.726289 5.084777 13 C 3.706191 3.550225 4.316294 3.181102 4.497278 14 C 4.636233 4.110761 4.264927 4.410422 5.537093 15 C 5.317317 4.163294 4.740611 5.498518 6.103116 16 C 5.522297 4.230344 5.694801 5.616817 6.085207 17 H 6.217496 5.369528 7.255526 5.733694 6.565488 18 H 5.169632 5.271051 6.406216 3.889721 5.707574 19 H 6.366249 5.218655 5.483983 6.462121 7.187295 20 H 4.925314 3.413181 5.361227 5.328930 5.355386 21 H 3.459313 2.344911 1.764069 4.747082 4.308400 22 H 2.181915 1.771672 2.371512 4.320955 2.485603 23 H 1.106799 3.081750 2.961448 2.370777 1.769944 24 H 2.191884 2.889191 4.694850 1.767328 2.382904 25 H 4.167605 3.999202 5.872074 3.423096 4.481759 26 H 6.503449 5.820321 6.969264 5.827625 7.105813 27 H 6.551678 5.085509 6.559550 6.712777 7.071450 28 H 5.061100 3.638720 4.092581 5.673405 5.837860 29 H 5.324372 5.043934 4.667674 4.864294 6.294527 30 H 3.465409 4.022973 2.416403 3.493885 4.567407 11 12 13 14 15 11 C 0.000000 12 C 1.546656 0.000000 13 C 2.481579 1.497964 0.000000 14 C 2.725041 2.492178 1.429957 0.000000 15 C 2.567583 3.071288 2.468540 1.480173 0.000000 16 C 1.542168 2.558472 2.725578 2.479017 1.551069 17 H 1.103846 2.183519 3.397993 3.808985 3.520710 18 H 2.190930 1.106557 2.154792 3.059804 3.865748 19 H 3.109126 3.856867 3.362876 2.139101 1.107632 20 H 2.169909 2.791422 2.899942 2.995874 2.182383 21 H 5.105026 4.754505 3.495283 3.222542 3.247956 22 H 6.537658 5.815247 4.817184 5.264202 5.484413 23 H 6.520067 5.309204 4.321891 5.144802 5.981695 24 H 4.132966 2.859575 2.715975 4.060484 4.751243 25 H 2.193033 1.107147 2.149307 3.364415 3.813776 26 H 1.106757 2.180766 2.975841 2.878421 2.806547 27 H 2.183425 3.513075 3.804830 3.380372 2.184684 28 H 3.462140 3.829824 3.009506 2.140002 1.107319 29 H 3.412933 3.165976 2.184556 1.074988 2.221355 30 H 5.371007 4.451625 2.990500 2.946887 4.080000 16 17 18 19 20 16 C 0.000000 17 H 2.182719 0.000000 18 H 3.471834 2.690034 0.000000 19 H 2.200002 4.024710 4.481117 0.000000 20 H 1.106643 2.520597 3.853755 3.044186 0.000000 21 H 4.143326 5.923896 5.628655 4.030910 3.798459 22 H 5.852119 7.093899 6.663196 6.455582 5.112733 23 H 6.383426 7.135968 5.800246 6.966649 5.879702 24 H 4.466875 4.466422 3.395019 5.809495 3.968159 25 H 3.064409 2.379140 1.768045 4.714941 2.911460 26 H 2.173463 1.769867 2.369792 2.978982 3.082704 27 H 1.103505 2.487369 4.322978 2.368865 1.771560 28 H 2.185259 4.311419 4.730173 1.764202 2.346159 29 H 3.349336 4.514111 3.414466 2.414132 4.012210 30 H 5.140190 6.353012 4.811743 4.718143 5.195215 21 22 23 24 25 21 H 0.000000 22 H 2.688379 0.000000 23 H 3.856451 2.525827 0.000000 24 H 4.371406 3.975720 3.055731 0.000000 25 H 4.989254 5.540872 5.035918 2.185605 0.000000 26 H 5.705916 7.390995 7.246385 4.996340 3.052446 27 H 4.909735 6.699304 7.430602 5.504122 3.988676 28 H 2.442691 4.807288 5.707990 4.907517 4.382505 29 H 3.875756 6.016271 5.662799 4.833753 4.145856 30 H 2.872568 4.144393 3.304943 4.169860 4.909787 26 27 28 29 30 26 H 0.000000 27 H 2.524968 0.000000 28 H 3.862625 2.700949 0.000000 29 H 3.238173 4.111115 2.890988 0.000000 30 H 5.666420 6.117752 4.000914 2.952541 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.447445 -0.526612 1.100041 2 6 0 1.933412 -1.512369 0.020386 3 6 0 1.277525 -0.771429 -1.083158 4 6 0 0.702815 0.495968 -0.749704 5 6 0 1.614928 1.532245 -0.161678 6 6 0 2.826747 0.840608 0.502633 7 1 0 1.660404 -0.378828 1.864060 8 1 0 2.766148 -2.129996 -0.370626 9 1 0 1.963158 2.241622 -0.936317 10 1 0 3.246047 1.494439 1.287214 11 6 0 -2.855396 0.836789 0.428525 12 6 0 -1.617193 1.520599 -0.197096 13 6 0 -0.665925 0.469126 -0.680201 14 6 0 -1.231742 -0.797491 -1.027059 15 6 0 -1.915374 -1.524848 0.065877 16 6 0 -2.495708 -0.510946 1.086187 17 1 0 -3.318408 1.508985 1.171658 18 1 0 -1.925024 2.182737 -1.028529 19 1 0 -2.717565 -2.173294 -0.337677 20 1 0 -1.752387 -0.332277 1.886318 21 1 0 1.227696 -2.226905 0.487113 22 1 0 3.313868 -0.967508 1.622536 23 1 0 3.628058 0.700591 -0.247900 24 1 0 1.063606 2.140398 0.581580 25 1 0 -1.121451 2.174305 0.546330 26 1 0 -3.617443 0.666464 -0.355812 27 1 0 -3.385224 -0.944647 1.574436 28 1 0 -1.213031 -2.207089 0.583001 29 1 0 -1.449823 -1.040086 -2.051358 30 1 0 1.502161 -1.018743 -2.104539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6598126 0.6725146 0.5922124 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.2262402593 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999479 0.032098 0.003370 -0.001017 Ang= 3.70 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) = 0.114366616540 A.U. after 21 cycles NFock= 20 Conv=0.45D-08 -V/T= 1.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000472453 -0.000585392 -0.000043658 2 6 -0.003250142 0.000268270 -0.001844949 3 6 0.035336112 -0.032638165 0.013650351 4 6 0.042369501 0.032081282 -0.024466005 5 6 -0.001888345 0.002535450 0.004471691 6 6 0.000494872 -0.000305944 0.000357074 7 1 0.000148299 -0.000276154 0.000009804 8 1 -0.000351702 0.000181824 -0.000655537 9 1 0.000151937 -0.000069286 0.000203052 10 1 0.000097508 -0.000154577 -0.000136435 11 6 -0.000493975 -0.000520568 -0.000065759 12 6 0.000553051 -0.000475312 -0.002611624 13 6 -0.041364814 0.035787306 -0.003581381 14 6 -0.035536221 -0.032080877 0.016468311 15 6 0.004829847 0.000543516 -0.002400704 16 6 0.000678744 -0.000096557 -0.000099259 17 1 -0.000097093 -0.000235301 -0.000161393 18 1 -0.000243575 -0.000293002 0.000159745 19 1 0.000383561 0.000090073 -0.000699043 20 1 -0.000083574 -0.000240333 0.000050742 21 1 0.001801911 -0.001381280 -0.000352198 22 1 -0.000141572 0.000235910 0.000064136 23 1 0.000053753 0.000125158 0.000007857 24 1 -0.000122951 -0.000027259 -0.000311526 25 1 0.000059806 0.000032765 -0.000283274 26 1 -0.000105839 0.000095133 -0.000058667 27 1 0.000157105 0.000336060 0.000092925 28 1 -0.001781553 -0.001075562 -0.000550455 29 1 -0.000006610 -0.001100606 0.001362569 30 1 -0.001175588 -0.000756573 0.001423610 ------------------------------------------------------------------- Cartesian Forces: Max 0.042369501 RMS 0.011349506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073371866 RMS 0.011047277 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 --- -0.12897 -0.00068 0.00027 0.00128 0.00143 Eigenvalues --- 0.00237 0.00262 0.00450 0.00981 0.01639 Eigenvalues --- 0.02407 0.02472 0.02959 0.03065 0.03065 Eigenvalues --- 0.03130 0.03167 0.03173 0.03266 0.03343 Eigenvalues --- 0.03394 0.03438 0.03858 0.04060 0.04376 Eigenvalues --- 0.04567 0.04725 0.05788 0.06006 0.06612 Eigenvalues --- 0.06678 0.06800 0.06828 0.06951 0.07295 Eigenvalues --- 0.07339 0.07386 0.07515 0.07781 0.08316 Eigenvalues --- 0.08502 0.09355 0.09395 0.09561 0.09594 Eigenvalues --- 0.09964 0.12551 0.12987 0.13187 0.15354 Eigenvalues --- 0.15936 0.16951 0.17098 0.23721 0.24415 Eigenvalues --- 0.24468 0.24523 0.25072 0.25234 0.25398 Eigenvalues --- 0.25403 0.25435 0.25436 0.25452 0.25460 Eigenvalues --- 0.26012 0.26114 0.26994 0.27085 0.27440 Eigenvalues --- 0.27523 0.31175 0.31468 0.34140 0.34448 Eigenvalues --- 0.34491 0.34739 0.37506 0.39112 0.42277 Eigenvalues --- 0.42579 0.43587 0.54039 0.56900 Eigenvectors required to have negative eigenvalues: A44 A17 A43 A18 A45 1 0.49757 0.48296 -0.32865 -0.31718 -0.16436 A16 D73 D26 D27 D76 1 -0.16364 0.12593 0.11322 -0.10868 0.09900 RFO step: Lambda0=7.748367599D-02 Lambda=-3.22284608D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.769 Iteration 1 RMS(Cart)= 0.14822172 RMS(Int)= 0.01493703 Iteration 2 RMS(Cart)= 0.03785352 RMS(Int)= 0.00346895 Iteration 3 RMS(Cart)= 0.00155116 RMS(Int)= 0.00343132 Iteration 4 RMS(Cart)= 0.00000973 RMS(Int)= 0.00343131 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00343131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92853 0.00408 0.00000 0.00514 0.00537 2.93389 R2 2.90923 0.00629 0.00000 0.00081 -0.00064 2.90859 R3 2.09154 0.00007 0.00000 -0.00085 -0.00085 2.09069 R4 2.08563 -0.00002 0.00000 -0.00157 -0.00157 2.08405 R5 2.80100 -0.00011 0.00000 -0.02460 -0.02321 2.77779 R6 2.09393 -0.00009 0.00000 0.00415 0.00415 2.09808 R7 2.09276 0.00220 0.00000 -0.00552 -0.00552 2.08725 R8 2.70421 0.01465 0.00000 0.00706 0.00749 2.71171 R9 2.03077 0.00174 0.00000 -0.00516 -0.00516 2.02560 R10 2.83559 -0.00436 0.00000 0.03375 0.03408 2.86968 R11 2.59037 -0.07337 0.00000 -0.05677 -0.05677 2.53361 R12 2.92033 0.00336 0.00000 -0.00095 -0.00179 2.91854 R13 2.09115 0.00004 0.00000 -0.00218 -0.00218 2.08897 R14 2.09260 0.00015 0.00000 0.00108 0.00108 2.09368 R15 2.08631 -0.00002 0.00000 -0.00033 -0.00033 2.08598 R16 2.09155 -0.00004 0.00000 0.00051 0.00051 2.09205 R17 2.92276 0.00312 0.00000 -0.00481 -0.00534 2.91742 R18 2.91428 0.00367 0.00000 -0.00066 0.00119 2.91546 R19 2.08597 -0.00006 0.00000 0.00006 0.00006 2.08602 R20 2.09147 -0.00013 0.00000 0.00064 0.00064 2.09211 R21 2.83074 -0.00331 0.00000 0.03323 0.03342 2.86416 R22 2.09109 -0.00014 0.00000 -0.00084 -0.00084 2.09025 R23 2.09221 0.00019 0.00000 0.00061 0.00061 2.09282 R24 2.70223 0.01473 0.00000 -0.00379 -0.00108 2.70114 R25 2.79712 0.00239 0.00000 -0.02528 -0.02704 2.77008 R26 2.03143 0.00150 0.00000 -0.00598 -0.00598 2.02546 R27 2.93110 0.00430 0.00000 0.00297 0.00064 2.93174 R28 2.09312 -0.00004 0.00000 0.00204 0.00204 2.09517 R29 2.09253 0.00206 0.00000 -0.00350 -0.00350 2.08903 R30 2.09125 -0.00001 0.00000 -0.00036 -0.00036 2.09090 R31 2.08532 -0.00005 0.00000 -0.00152 -0.00152 2.08380 A1 1.95658 0.00915 0.00000 -0.01730 -0.01840 1.93817 A2 1.90708 -0.00174 0.00000 0.00442 0.00443 1.91151 A3 1.91358 -0.00382 0.00000 0.00097 0.00163 1.91521 A4 1.90127 -0.00484 0.00000 0.00155 0.00207 1.90334 A5 1.92311 -0.00063 0.00000 0.00897 0.00906 1.93217 A6 1.85958 0.00146 0.00000 0.00240 0.00220 1.86178 A7 1.92570 -0.00209 0.00000 -0.01962 -0.01833 1.90737 A8 1.92956 0.00168 0.00000 0.00164 0.00159 1.93116 A9 1.90516 -0.00062 0.00000 0.00456 0.00385 1.90901 A10 1.92672 -0.00118 0.00000 -0.00324 -0.00354 1.92319 A11 1.93299 0.00253 0.00000 0.02753 0.02697 1.95996 A12 1.84210 -0.00018 0.00000 -0.00988 -0.00970 1.83240 A13 2.03416 -0.01004 0.00000 0.02331 0.01811 2.05227 A14 2.09449 0.00281 0.00000 0.03119 0.02669 2.12118 A15 2.10511 0.00520 0.00000 -0.00038 -0.00568 2.09943 A16 2.04748 0.01963 0.00000 -0.08562 -0.08480 1.96268 A17 1.97740 -0.06713 0.00000 0.14370 0.14160 2.11900 A18 2.21507 0.04810 0.00000 -0.06770 -0.06671 2.14835 A19 1.91350 -0.01063 0.00000 0.01568 0.01525 1.92875 A20 1.93871 0.00232 0.00000 0.00186 0.00238 1.94110 A21 1.91736 0.00423 0.00000 -0.01201 -0.01231 1.90506 A22 1.91884 0.00513 0.00000 -0.00090 -0.00196 1.91688 A23 1.92589 0.00080 0.00000 -0.00390 -0.00262 1.92327 A24 1.84883 -0.00138 0.00000 -0.00157 -0.00164 1.84720 A25 1.95097 -0.00117 0.00000 -0.00064 -0.00127 1.94970 A26 1.92171 -0.00048 0.00000 0.00553 0.00613 1.92783 A27 1.90622 0.00115 0.00000 -0.00342 -0.00364 1.90258 A28 1.91586 -0.00064 0.00000 -0.00242 -0.00197 1.91389 A29 1.91011 0.00137 0.00000 0.00212 0.00203 1.91215 A30 1.85653 -0.00015 0.00000 -0.00121 -0.00130 1.85523 A31 1.95213 -0.00096 0.00000 -0.00348 -0.00440 1.94773 A32 1.91653 -0.00025 0.00000 0.00213 0.00238 1.91891 A33 1.90986 0.00091 0.00000 0.00159 0.00190 1.91176 A34 1.92082 -0.00039 0.00000 0.00132 0.00036 1.92117 A35 1.90532 0.00087 0.00000 0.00060 0.00213 1.90745 A36 1.85668 -0.00011 0.00000 -0.00208 -0.00223 1.85445 A37 1.90552 -0.00911 0.00000 0.02831 0.02971 1.93523 A38 1.92386 0.00315 0.00000 0.00210 0.00532 1.92918 A39 1.92613 0.00202 0.00000 -0.00442 -0.00831 1.91782 A40 1.93303 0.00202 0.00000 -0.02597 -0.02784 1.90519 A41 1.92480 0.00350 0.00000 -0.00138 -0.00057 1.92423 A42 1.85020 -0.00116 0.00000 0.00009 0.00020 1.85040 A43 2.26102 0.04766 0.00000 -0.05105 -0.06266 2.19835 A44 1.98248 -0.06748 0.00000 0.16111 0.14162 2.12410 A45 2.03611 0.01971 0.00000 -0.08781 -0.09202 1.94409 A46 2.02519 -0.01111 0.00000 0.02527 0.02673 2.05192 A47 2.10749 0.00479 0.00000 -0.00066 -0.00768 2.09981 A48 2.09321 0.00420 0.00000 0.03115 0.02286 2.11608 A49 1.91485 -0.00027 0.00000 -0.01466 -0.01709 1.89776 A50 1.93174 -0.00174 0.00000 0.00626 0.00760 1.93934 A51 1.93333 0.00205 0.00000 0.01088 0.01105 1.94438 A52 1.92984 0.00245 0.00000 0.00749 0.00565 1.93549 A53 1.91013 -0.00258 0.00000 -0.00222 0.00111 1.91124 A54 1.84296 0.00012 0.00000 -0.00717 -0.00756 1.83540 A55 1.95844 0.00909 0.00000 -0.01091 -0.01193 1.94650 A56 1.90065 -0.00484 0.00000 -0.00148 -0.00077 1.89988 A57 1.92213 -0.00069 0.00000 0.00805 0.00793 1.93006 A58 1.90693 -0.00212 0.00000 0.00085 0.00117 1.90810 A59 1.91318 -0.00332 0.00000 0.00237 0.00265 1.91584 A60 1.85979 0.00145 0.00000 0.00170 0.00153 1.86132 D1 -0.51847 0.00434 0.00000 0.00441 0.00382 -0.51465 D2 1.61785 0.00256 0.00000 -0.01190 -0.01181 1.60604 D3 -2.64642 0.00293 0.00000 -0.02025 -0.02039 -2.66682 D4 1.59098 0.00300 0.00000 -0.00187 -0.00247 1.58850 D5 -2.55589 0.00122 0.00000 -0.01818 -0.01810 -2.57399 D6 -0.53697 0.00160 0.00000 -0.02653 -0.02669 -0.56366 D7 -2.66016 0.00159 0.00000 0.00410 0.00366 -2.65650 D8 -0.52385 -0.00019 0.00000 -0.01221 -0.01197 -0.53581 D9 1.49507 0.00019 0.00000 -0.02056 -0.02055 1.47452 D10 1.06807 0.00193 0.00000 0.01153 0.01078 1.07885 D11 -3.08078 -0.00003 0.00000 0.01189 0.01171 -3.06907 D12 -1.04828 0.00019 0.00000 0.01160 0.01151 -1.03677 D13 -1.04474 0.00151 0.00000 0.01608 0.01561 -1.02913 D14 1.08960 -0.00045 0.00000 0.01644 0.01654 1.10614 D15 3.12210 -0.00023 0.00000 0.01615 0.01634 3.13844 D16 -3.07883 0.00292 0.00000 0.00719 0.00652 -3.07232 D17 -0.94449 0.00097 0.00000 0.00755 0.00745 -0.93705 D18 1.08800 0.00118 0.00000 0.00726 0.00725 1.09525 D19 -0.47012 0.00489 0.00000 -0.07968 -0.07992 -0.55003 D20 2.34107 -0.00075 0.00000 0.09502 0.09710 2.43817 D21 -2.60810 0.00498 0.00000 -0.06629 -0.06743 -2.67554 D22 0.20309 -0.00065 0.00000 0.10841 0.10958 0.31267 D23 1.64132 0.00439 0.00000 -0.06882 -0.06970 1.57161 D24 -1.83068 -0.00124 0.00000 0.10588 0.10731 -1.72336 D25 1.01318 -0.00133 0.00000 0.09880 0.09844 1.11162 D26 -1.83876 -0.01160 0.00000 0.14105 0.14335 -1.69541 D27 -1.79588 0.00485 0.00000 -0.08341 -0.08271 -1.87859 D28 1.63537 -0.00543 0.00000 -0.04117 -0.03780 1.59757 D29 -0.41644 0.00216 0.00000 -0.05391 -0.05375 -0.47019 D30 1.70779 0.00298 0.00000 -0.04326 -0.04419 1.66360 D31 -2.53564 0.00527 0.00000 -0.05146 -0.05230 -2.58794 D32 2.39085 -0.00846 0.00000 -0.06399 -0.06052 2.33033 D33 -1.76810 -0.00764 0.00000 -0.05334 -0.05096 -1.81906 D34 0.27165 -0.00535 0.00000 -0.06154 -0.05907 0.21258 D35 2.98950 0.00046 0.00000 0.17894 0.18523 -3.10846 D36 -0.05698 0.00174 0.00000 -0.11335 -0.12207 -0.17905 D37 0.17090 -0.00238 0.00000 0.22416 0.23288 0.40378 D38 -2.87558 -0.00109 0.00000 -0.06813 -0.07442 -2.94999 D39 -0.57130 -0.00158 0.00000 0.02313 0.02381 -0.54749 D40 -2.70898 0.00028 0.00000 0.01823 0.01826 -2.69072 D41 1.54280 0.00004 0.00000 0.01984 0.01978 1.56258 D42 -2.70741 -0.00085 0.00000 0.01111 0.01199 -2.69542 D43 1.43809 0.00101 0.00000 0.00620 0.00644 1.44453 D44 -0.59331 0.00077 0.00000 0.00782 0.00796 -0.58535 D45 1.54276 -0.00269 0.00000 0.01587 0.01668 1.55944 D46 -0.59492 -0.00083 0.00000 0.01096 0.01112 -0.58380 D47 -2.62633 -0.00107 0.00000 0.01258 0.01264 -2.61369 D48 0.55239 0.00156 0.00000 -0.01569 -0.01401 0.53838 D49 2.67945 0.00015 0.00000 -0.02821 -0.02579 2.65366 D50 -1.56590 0.00183 0.00000 -0.02948 -0.02735 -1.59325 D51 2.69021 0.00022 0.00000 -0.01488 -0.01489 2.67532 D52 -1.46592 -0.00118 0.00000 -0.02739 -0.02666 -1.49258 D53 0.57191 0.00050 0.00000 -0.02867 -0.02823 0.54369 D54 -1.56115 0.00047 0.00000 -0.01525 -0.01511 -1.57627 D55 0.56591 -0.00093 0.00000 -0.02777 -0.02689 0.53902 D56 2.60374 0.00075 0.00000 -0.02905 -0.02845 2.57529 D57 -1.06373 -0.00080 0.00000 0.01113 0.01020 -1.05353 D58 1.04966 -0.00090 0.00000 0.00414 0.00353 1.05319 D59 3.08309 -0.00234 0.00000 0.00989 0.00945 3.09254 D60 3.08409 0.00046 0.00000 0.00987 0.00992 3.09401 D61 -1.08571 0.00036 0.00000 0.00288 0.00325 -1.08245 D62 0.94773 -0.00108 0.00000 0.00862 0.00917 0.95689 D63 1.05244 0.00031 0.00000 0.01127 0.01117 1.06361 D64 -3.11735 0.00021 0.00000 0.00429 0.00450 -3.11285 D65 -1.08392 -0.00123 0.00000 0.01003 0.01042 -1.07350 D66 -2.58763 0.00306 0.00000 -0.28495 -0.26948 -2.85711 D67 0.45642 -0.00211 0.00000 0.02605 0.02170 0.47812 D68 1.57404 0.00384 0.00000 -0.28956 -0.27732 1.29671 D69 -1.66510 -0.00133 0.00000 0.02144 0.01385 -1.65125 D70 -0.46854 0.00189 0.00000 -0.27303 -0.26068 -0.72922 D71 2.57551 -0.00328 0.00000 0.03797 0.03049 2.60600 D72 1.98659 0.00562 0.00000 0.17171 0.18366 2.17025 D73 -1.51246 -0.00003 0.00000 0.34568 0.35587 -1.15659 D74 -1.07297 0.00431 0.00000 -0.08035 -0.08249 -1.15545 D75 1.71117 -0.00134 0.00000 0.09362 0.08972 1.80089 D76 0.50917 -0.00711 0.00000 0.09626 0.10154 0.61070 D77 2.64354 -0.00536 0.00000 0.09996 0.10210 2.74564 D78 -1.60155 -0.00503 0.00000 0.10165 0.10436 -1.49718 D79 -2.27808 -0.00168 0.00000 -0.06929 -0.06573 -2.34381 D80 -0.14370 0.00007 0.00000 -0.06559 -0.06517 -0.20888 D81 1.89440 0.00040 0.00000 -0.06390 -0.06291 1.83149 D82 0.50178 -0.00394 0.00000 -0.03021 -0.03013 0.47165 D83 -1.60799 -0.00231 0.00000 -0.02182 -0.02226 -1.63026 D84 2.64320 -0.00097 0.00000 -0.02570 -0.02630 2.61691 D85 -1.63373 -0.00320 0.00000 -0.03319 -0.03189 -1.66562 D86 2.53969 -0.00157 0.00000 -0.02481 -0.02402 2.51566 D87 0.50770 -0.00022 0.00000 -0.02868 -0.02806 0.47964 D88 2.62644 -0.00323 0.00000 -0.02749 -0.02661 2.59983 D89 0.51667 -0.00160 0.00000 -0.01910 -0.01875 0.49792 D90 -1.51532 -0.00026 0.00000 -0.02298 -0.02278 -1.53810 Item Value Threshold Converged? Maximum Force 0.073372 0.000450 NO RMS Force 0.011047 0.000300 NO Maximum Displacement 0.636532 0.001800 NO RMS Displacement 0.164515 0.001200 NO Predicted change in Energy= 2.544899D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.607991 -0.602098 -0.998840 2 6 0 -2.180537 -1.513878 0.182833 3 6 0 -1.465673 -0.708577 1.183426 4 6 0 -0.699030 0.409211 0.712303 5 6 0 -1.564794 1.472524 0.059722 6 6 0 -2.848231 0.842110 -0.523908 7 1 0 -1.815373 -0.601335 -1.770694 8 1 0 -3.066649 -1.999007 0.643408 9 1 0 -1.831582 2.268214 0.779230 10 1 0 -3.222693 1.464356 -1.355217 11 6 0 2.880117 0.873766 -0.461484 12 6 0 1.535811 1.433640 0.051159 13 6 0 0.622267 0.313111 0.506184 14 6 0 1.369924 -0.824048 0.943238 15 6 0 2.155249 -1.546631 -0.061695 16 6 0 2.710215 -0.525286 -1.089185 17 1 0 3.321140 1.568264 -1.197495 18 1 0 1.701930 2.131227 0.893338 19 1 0 2.978653 -2.119264 0.410897 20 1 0 2.012760 -0.450973 -1.944916 21 1 0 -1.565864 -2.347374 -0.201135 22 1 0 -3.514021 -1.011402 -1.476144 23 1 0 -3.643719 0.840903 0.246024 24 1 0 -0.985192 1.971616 -0.741824 25 1 0 1.046702 2.027351 -0.745566 26 1 0 3.599977 0.813237 0.377441 27 1 0 3.669697 -0.887593 -1.494242 28 1 0 1.541873 -2.301928 -0.586438 29 1 0 1.485397 -1.025932 1.989526 30 1 0 -1.619691 -0.854100 2.234178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552550 0.000000 3 C 2.465464 1.469941 0.000000 4 C 2.755882 2.484647 1.434973 0.000000 5 C 2.552032 3.051703 2.455552 1.518567 0.000000 6 C 1.539159 2.548721 2.689068 2.516880 1.544427 7 H 1.106346 2.186857 2.976679 2.903911 2.777427 8 H 2.204246 1.110259 2.126018 3.377851 3.827242 9 H 3.464539 3.844695 3.026309 2.177853 1.105436 10 H 2.185199 3.510209 3.775376 3.428826 2.179621 11 C 5.708437 5.632602 4.908710 3.795245 4.515241 12 C 4.734746 4.745149 3.857464 2.545797 3.100861 13 C 3.679303 3.361273 2.421156 1.340726 2.515314 14 C 4.432238 3.695923 2.848093 2.419675 3.829806 15 C 4.945587 4.342799 3.919661 3.545603 4.792574 16 C 5.319527 5.149252 4.757772 3.967568 4.856638 17 H 6.317003 6.455490 5.810883 4.599185 5.046000 18 H 5.443052 5.372630 4.264076 2.960190 3.435155 19 H 5.958166 5.199591 4.726402 4.473185 5.802343 20 H 4.719029 4.820874 4.685337 3.892883 4.529604 21 H 2.183655 1.104523 2.147721 3.030599 3.828795 22 H 1.102833 2.186977 3.370571 3.838179 3.511162 23 H 2.169026 2.773065 2.832578 3.012469 2.180730 24 H 3.053447 3.799014 3.334799 2.153482 1.107929 25 H 4.509426 4.880297 4.185492 2.791298 2.788590 26 H 6.514306 6.234395 5.350359 4.330916 5.216366 27 H 6.303673 6.118010 5.794306 5.063232 5.948517 28 H 4.503428 3.881898 3.836212 3.749486 4.931064 29 H 5.085842 4.115981 3.075602 2.909064 4.389772 30 H 3.390080 2.226628 1.071904 2.181667 3.185036 6 7 8 9 10 6 C 0.000000 7 H 2.169056 0.000000 8 H 3.079330 3.057296 0.000000 9 H 2.183006 3.838839 4.444436 0.000000 10 H 1.103851 2.533821 4.001716 2.671562 0.000000 11 C 5.728775 5.092895 6.696091 5.067934 6.196115 12 C 4.460990 4.323275 5.772041 3.544846 4.962077 13 C 3.658591 3.458681 4.355781 3.149342 4.424240 14 C 4.766700 4.190601 4.599305 4.454056 5.622439 15 C 5.563680 4.424941 5.288670 5.581668 6.297738 16 C 5.752011 4.577246 6.208533 5.650003 6.263293 17 H 6.248372 5.605309 7.544415 5.563084 6.546558 18 H 4.937041 5.189931 6.313528 3.538006 5.454597 19 H 6.602740 5.481435 6.050967 6.521042 7.376868 20 H 5.226908 3.835045 5.907303 5.440029 5.605908 21 H 3.452746 2.361021 1.756977 4.726031 4.313499 22 H 2.187587 1.772094 2.380757 4.321249 2.495771 23 H 1.107068 3.080593 2.925066 2.367566 1.769161 24 H 2.189563 2.892724 4.692246 1.765772 2.374864 25 H 4.077307 4.018999 5.921188 3.266119 4.349296 26 H 6.510964 5.995124 7.240398 5.637395 7.069292 27 H 6.812988 5.499488 7.154240 6.737348 7.283957 28 H 5.400175 3.945323 4.779409 5.842212 6.121846 29 H 5.346706 5.021416 4.845620 4.828930 6.289273 30 H 3.463160 4.017608 2.436195 3.451176 4.563837 11 12 13 14 15 11 C 0.000000 12 C 1.543833 0.000000 13 C 2.519643 1.515650 0.000000 14 C 2.671423 2.433203 1.429383 0.000000 15 C 2.558044 3.046055 2.476118 1.465862 0.000000 16 C 1.542796 2.552841 2.758194 2.452831 1.551408 17 H 1.103875 2.182810 3.429554 3.756745 3.514529 18 H 2.192003 1.106114 2.149675 2.974284 3.826778 19 H 3.119132 3.851536 3.387932 2.132834 1.108714 20 H 2.169749 2.786317 2.919792 2.982256 2.183412 21 H 5.496387 4.896949 3.516589 3.499851 3.808847 22 H 6.743025 5.814782 4.774185 5.453570 5.867517 23 H 6.562171 5.216977 4.306378 5.328676 6.278777 24 H 4.027962 2.696979 2.625278 4.025138 4.764767 25 H 2.184690 1.107471 2.164634 3.329715 3.803932 26 H 1.107095 2.179940 3.022161 2.823821 2.801617 27 H 2.189157 3.511389 3.837997 3.351761 2.186338 28 H 3.448412 3.789595 2.979585 2.133918 1.105468 29 H 3.400228 3.131981 2.176772 1.071826 2.219761 30 H 5.522716 4.467272 3.061817 3.256567 4.472226 16 17 18 19 20 16 C 0.000000 17 H 2.183555 0.000000 18 H 3.464693 2.703766 0.000000 19 H 2.205237 4.037584 4.464241 0.000000 20 H 1.106454 2.519487 3.849683 3.044010 0.000000 21 H 4.732176 6.340959 5.651037 4.591214 4.409496 22 H 6.255170 7.311070 6.534271 6.851503 5.574867 23 H 6.634888 7.149970 5.537140 7.255728 6.202010 24 H 4.473389 4.349117 3.149580 5.811723 4.037832 25 H 3.066154 2.363909 1.768084 4.718501 2.917841 26 H 2.175848 1.768683 2.367663 2.997787 3.083963 27 H 1.102699 2.498156 4.322721 2.371521 1.771774 28 H 2.185002 4.303204 4.676347 1.758517 2.343764 29 H 3.351013 4.500767 3.349055 2.432541 4.011050 30 H 5.468175 6.485062 4.662960 5.105855 5.551760 21 22 23 24 25 21 H 0.000000 22 H 2.684360 0.000000 23 H 3.831781 2.532532 0.000000 24 H 4.391264 3.979020 3.053216 0.000000 25 H 5.124463 5.528830 4.938721 2.032662 0.000000 26 H 6.083595 7.574566 7.244941 4.859873 3.042110 27 H 5.586966 7.184808 7.713773 5.514454 3.992182 28 H 3.131860 5.293306 6.120518 4.967230 4.360409 29 H 3.981884 6.083195 5.729984 4.748619 4.122587 30 H 2.857186 4.168899 3.304918 4.152571 4.928619 26 27 28 29 30 26 H 0.000000 27 H 2.529996 0.000000 28 H 3.856049 2.711474 0.000000 29 H 3.233080 4.114237 2.875230 0.000000 30 H 5.785535 6.471465 4.477451 3.119448 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.573463 -0.438920 1.123962 2 6 0 2.180976 -1.486689 0.047606 3 6 0 1.494910 -0.809213 -1.061929 4 6 0 0.714261 0.353615 -0.749576 5 6 0 1.560109 1.490593 -0.203804 6 6 0 2.826483 0.939397 0.487381 7 1 0 1.758817 -0.349438 1.867162 8 1 0 3.080355 -2.019627 -0.326253 9 1 0 1.847145 2.195990 -1.005063 10 1 0 3.176326 1.657748 1.249004 11 6 0 -2.897671 0.940156 0.257303 12 6 0 -1.539419 1.440429 -0.279632 13 6 0 -0.612395 0.277393 -0.571467 14 6 0 -1.346384 -0.906753 -0.891146 15 6 0 -2.160053 -1.507670 0.169795 16 6 0 -2.745173 -0.373466 1.051886 17 1 0 -3.360253 1.715584 0.892336 18 1 0 -1.681494 2.032054 -1.203365 19 1 0 -2.969072 -2.135854 -0.254610 20 1 0 -2.072848 -0.194924 1.912316 21 1 0 1.555945 -2.271001 0.510380 22 1 0 3.465534 -0.784777 1.672443 23 1 0 3.643943 0.849716 -0.253776 24 1 0 0.957226 2.079252 0.515584 25 1 0 -1.073957 2.126793 0.454358 26 1 0 -3.592888 0.777210 -0.588735 27 1 0 -3.715767 -0.688835 1.469539 28 1 0 -1.561676 -2.192590 0.798196 29 1 0 -1.431375 -1.232295 -1.908796 30 1 0 1.679392 -1.078235 -2.082993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7248318 0.6246495 0.5536078 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.9110243556 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999392 0.033991 0.007759 -0.000281 Ang= 4.00 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) = 0.141190491544 A.U. after 23 cycles NFock= 22 Conv=0.68D-08 -V/T= 1.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000557594 -0.000531398 0.000743043 2 6 -0.002030858 -0.003282071 -0.004018196 3 6 0.023937535 -0.026116979 0.014401668 4 6 -0.005887214 0.024835373 -0.023674099 5 6 -0.000218247 0.006424446 0.011623211 6 6 0.000588793 -0.000663964 -0.000186894 7 1 0.000141379 -0.000574687 0.000065156 8 1 -0.000088522 0.000549270 -0.000654952 9 1 -0.000201993 0.000176771 0.000408515 10 1 0.000206576 -0.000398762 -0.000384888 11 6 -0.000114459 -0.001319561 -0.000260938 12 6 -0.002393586 -0.002328361 -0.014439161 13 6 0.014022018 0.020574004 0.007655672 14 6 -0.031569800 -0.018133663 0.013450784 15 6 0.015733198 0.004210265 -0.003943548 16 6 0.001082391 0.000174396 -0.001039386 17 1 -0.000109396 -0.000196242 -0.000176264 18 1 -0.000209039 -0.000956614 0.000342417 19 1 0.000910088 0.000249857 -0.001187032 20 1 0.000096488 -0.000326436 -0.000128512 21 1 0.002728359 -0.002429807 -0.001294216 22 1 -0.000254093 0.000482982 0.000162601 23 1 0.000056374 0.000428708 0.000082533 24 1 -0.000105933 -0.000232415 -0.000340476 25 1 0.000075636 0.000466304 -0.000475339 26 1 -0.000125319 -0.000120107 -0.000201372 27 1 0.000330392 0.000736423 0.000100010 28 1 -0.003321561 -0.001325833 -0.000310857 29 1 -0.003839669 -0.004990208 0.001911959 30 1 -0.008881944 0.004618308 0.001768560 ------------------------------------------------------------------- Cartesian Forces: Max 0.031569800 RMS 0.007996558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039998303 RMS 0.006054723 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 --- -0.11515 -0.01229 0.00065 0.00128 0.00181 Eigenvalues --- 0.00262 0.00281 0.00812 0.00984 0.01642 Eigenvalues --- 0.02276 0.02588 0.02905 0.03064 0.03066 Eigenvalues --- 0.03149 0.03165 0.03192 0.03270 0.03347 Eigenvalues --- 0.03395 0.03447 0.03884 0.04058 0.04380 Eigenvalues --- 0.04578 0.04778 0.05782 0.06002 0.06611 Eigenvalues --- 0.06674 0.06797 0.06827 0.06919 0.07286 Eigenvalues --- 0.07337 0.07387 0.07505 0.07733 0.08120 Eigenvalues --- 0.08243 0.09135 0.09276 0.09542 0.09590 Eigenvalues --- 0.09869 0.12122 0.12749 0.12984 0.15256 Eigenvalues --- 0.15880 0.16913 0.17057 0.23716 0.24407 Eigenvalues --- 0.24466 0.24517 0.25072 0.25236 0.25397 Eigenvalues --- 0.25402 0.25435 0.25436 0.25452 0.25459 Eigenvalues --- 0.26008 0.26113 0.26991 0.27074 0.27438 Eigenvalues --- 0.27518 0.31175 0.31460 0.34122 0.34443 Eigenvalues --- 0.34487 0.34733 0.37739 0.39096 0.42217 Eigenvalues --- 0.42667 0.43493 0.53837 0.57050 Eigenvectors required to have negative eigenvalues: A44 A17 A43 A18 D73 1 0.48830 0.47613 -0.34612 -0.31231 0.18826 A16 A45 D26 D76 D19 1 -0.15755 -0.15148 0.13535 0.10128 -0.09539 RFO step: Lambda0=3.603911651D-02 Lambda=-2.96542591D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.860 Iteration 1 RMS(Cart)= 0.14174241 RMS(Int)= 0.01504990 Iteration 2 RMS(Cart)= 0.03046110 RMS(Int)= 0.00177989 Iteration 3 RMS(Cart)= 0.00068653 RMS(Int)= 0.00168111 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00168111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93389 0.00225 0.00000 0.01217 0.01337 2.94726 R2 2.90859 0.00603 0.00000 0.01476 0.01434 2.92293 R3 2.09069 0.00006 0.00000 -0.00220 -0.00220 2.08849 R4 2.08405 -0.00004 0.00000 -0.00181 -0.00181 2.08224 R5 2.77779 0.00241 0.00000 -0.01052 -0.01006 2.76773 R6 2.09808 -0.00044 0.00000 0.00152 0.00152 2.09961 R7 2.08725 0.00380 0.00000 0.00122 0.00122 2.08846 R8 2.71171 0.01172 0.00000 0.00630 0.00479 2.71650 R9 2.02560 0.00238 0.00000 -0.00300 -0.00300 2.02261 R10 2.86968 -0.00482 0.00000 0.00789 0.00766 2.87734 R11 2.53361 -0.00926 0.00000 0.04503 0.04503 2.57864 R12 2.91854 0.00313 0.00000 0.00988 0.01028 2.92882 R13 2.08897 0.00044 0.00000 -0.00478 -0.00478 2.08419 R14 2.09368 0.00009 0.00000 0.00322 0.00322 2.09691 R15 2.08598 -0.00001 0.00000 -0.00097 -0.00097 2.08500 R16 2.09205 0.00002 0.00000 -0.00142 -0.00142 2.09064 R17 2.91742 0.00237 0.00000 -0.01173 -0.01167 2.90575 R18 2.91546 -0.00146 0.00000 -0.01330 -0.01281 2.90265 R19 2.08602 -0.00005 0.00000 0.00124 0.00124 2.08726 R20 2.09211 -0.00023 0.00000 0.00185 0.00185 2.09396 R21 2.86416 0.00041 0.00000 0.03287 0.03289 2.89706 R22 2.09025 -0.00037 0.00000 0.00412 0.00412 2.09437 R23 2.09282 0.00056 0.00000 -0.00071 -0.00071 2.09211 R24 2.70114 0.00456 0.00000 -0.03497 -0.03468 2.66646 R25 2.77008 0.01089 0.00000 0.00741 0.00693 2.77701 R26 2.02546 0.00239 0.00000 -0.00100 -0.00100 2.02445 R27 2.93174 0.00268 0.00000 -0.01144 -0.01182 2.91992 R28 2.09517 0.00004 0.00000 -0.00243 -0.00243 2.09274 R29 2.08903 0.00290 0.00000 0.01151 0.01151 2.10054 R30 2.09090 0.00002 0.00000 0.00322 0.00322 2.09411 R31 2.08380 0.00001 0.00000 -0.00089 -0.00089 2.08291 A1 1.93817 0.00624 0.00000 -0.01091 -0.01248 1.92570 A2 1.91151 -0.00083 0.00000 0.00510 0.00524 1.91675 A3 1.91521 -0.00303 0.00000 -0.00178 -0.00101 1.91420 A4 1.90334 -0.00318 0.00000 0.00328 0.00361 1.90695 A5 1.93217 -0.00051 0.00000 0.00080 0.00137 1.93354 A6 1.86178 0.00106 0.00000 0.00425 0.00400 1.86577 A7 1.90737 -0.00346 0.00000 -0.04916 -0.05154 1.85583 A8 1.93116 0.00031 0.00000 -0.01123 -0.01036 1.92079 A9 1.90901 0.00125 0.00000 0.02665 0.02674 1.93575 A10 1.92319 -0.00030 0.00000 -0.00480 -0.00556 1.91763 A11 1.95996 0.00252 0.00000 0.04385 0.04507 2.00503 A12 1.83240 -0.00012 0.00000 -0.00292 -0.00318 1.82922 A13 2.05227 -0.00647 0.00000 -0.01904 -0.02671 2.02556 A14 2.12118 0.00147 0.00000 0.02141 0.02184 2.14302 A15 2.09943 0.00420 0.00000 0.01449 0.01483 2.11426 A16 1.96268 0.01210 0.00000 -0.06988 -0.07436 1.88832 A17 2.11900 -0.04000 0.00000 0.11426 0.11573 2.23473 A18 2.14835 0.02848 0.00000 -0.03430 -0.03177 2.11658 A19 1.92875 -0.00809 0.00000 -0.02922 -0.03252 1.89623 A20 1.94110 0.00231 0.00000 0.03113 0.03312 1.97422 A21 1.90506 0.00277 0.00000 -0.00932 -0.00997 1.89509 A22 1.91688 0.00475 0.00000 0.02318 0.02255 1.93943 A23 1.92327 -0.00046 0.00000 -0.01431 -0.01226 1.91101 A24 1.84720 -0.00091 0.00000 -0.00055 -0.00080 1.84640 A25 1.94970 0.00011 0.00000 0.00293 0.00220 1.95190 A26 1.92783 -0.00061 0.00000 0.00047 0.00142 1.92926 A27 1.90258 0.00052 0.00000 -0.00297 -0.00350 1.89908 A28 1.91389 -0.00116 0.00000 -0.00570 -0.00518 1.90871 A29 1.91215 0.00108 0.00000 0.00365 0.00356 1.91570 A30 1.85523 0.00008 0.00000 0.00161 0.00151 1.85674 A31 1.94773 -0.00017 0.00000 -0.00933 -0.01193 1.93580 A32 1.91891 0.00053 0.00000 0.00861 0.00923 1.92814 A33 1.91176 -0.00028 0.00000 -0.00302 -0.00204 1.90972 A34 1.92117 -0.00072 0.00000 -0.00264 -0.00256 1.91862 A35 1.90745 0.00060 0.00000 0.01011 0.01162 1.91907 A36 1.85445 0.00005 0.00000 -0.00339 -0.00379 1.85065 A37 1.93523 -0.00311 0.00000 0.05296 0.05165 1.98688 A38 1.92918 -0.00031 0.00000 -0.01236 -0.00990 1.91928 A39 1.91782 0.00202 0.00000 0.00021 -0.00191 1.91590 A40 1.90519 -0.00027 0.00000 -0.05505 -0.05515 1.85004 A41 1.92423 0.00203 0.00000 0.01054 0.01068 1.93491 A42 1.85040 -0.00021 0.00000 0.00069 0.00053 1.85093 A43 2.19835 0.02523 0.00000 -0.13947 -0.13822 2.06013 A44 2.12410 -0.03838 0.00000 0.13184 0.12835 2.25244 A45 1.94409 0.01389 0.00000 -0.00713 -0.00809 1.93600 A46 2.05192 -0.00909 0.00000 0.03003 0.02741 2.07932 A47 2.09981 0.00500 0.00000 0.00193 -0.00526 2.09455 A48 2.11608 0.00317 0.00000 0.00040 -0.00678 2.10929 A49 1.89776 0.00357 0.00000 0.03811 0.03762 1.93538 A50 1.93934 -0.00163 0.00000 0.00622 0.00442 1.94376 A51 1.94438 -0.00088 0.00000 -0.03875 -0.03771 1.90667 A52 1.93549 0.00207 0.00000 0.01840 0.01780 1.95328 A53 1.91124 -0.00425 0.00000 -0.02860 -0.02824 1.88300 A54 1.83540 0.00093 0.00000 0.00220 0.00235 1.83775 A55 1.94650 0.00536 0.00000 -0.00002 0.00092 1.94743 A56 1.89988 -0.00300 0.00000 -0.00918 -0.01026 1.88962 A57 1.93006 -0.00053 0.00000 0.00901 0.00936 1.93941 A58 1.90810 -0.00211 0.00000 -0.01078 -0.01091 1.89719 A59 1.91584 -0.00084 0.00000 0.00966 0.00906 1.92490 A60 1.86132 0.00085 0.00000 0.00091 0.00114 1.86246 D1 -0.51465 0.00354 0.00000 0.02788 0.02768 -0.48697 D2 1.60604 0.00109 0.00000 -0.01758 -0.01696 1.58908 D3 -2.66682 0.00185 0.00000 -0.01197 -0.01122 -2.67804 D4 1.58850 0.00302 0.00000 0.02835 0.02763 1.61613 D5 -2.57399 0.00056 0.00000 -0.01711 -0.01701 -2.59101 D6 -0.56366 0.00132 0.00000 -0.01149 -0.01128 -0.57494 D7 -2.65650 0.00206 0.00000 0.03543 0.03495 -2.62155 D8 -0.53581 -0.00039 0.00000 -0.01003 -0.00969 -0.54551 D9 1.47452 0.00036 0.00000 -0.00442 -0.00396 1.47056 D10 1.07885 0.00252 0.00000 0.02455 0.02337 1.10222 D11 -3.06907 0.00068 0.00000 0.01961 0.01926 -3.04980 D12 -1.03677 0.00074 0.00000 0.02008 0.01985 -1.01692 D13 -1.02913 0.00170 0.00000 0.02294 0.02238 -1.00675 D14 1.10614 -0.00015 0.00000 0.01800 0.01828 1.12442 D15 3.13844 -0.00008 0.00000 0.01848 0.01886 -3.12589 D16 -3.07232 0.00262 0.00000 0.01533 0.01452 -3.05780 D17 -0.93705 0.00078 0.00000 0.01039 0.01041 -0.92663 D18 1.09525 0.00084 0.00000 0.01087 0.01100 1.10625 D19 -0.55003 0.00187 0.00000 -0.13529 -0.13279 -0.68282 D20 2.43817 -0.00372 0.00000 -0.00944 -0.00740 2.43077 D21 -2.67554 0.00393 0.00000 -0.08633 -0.08540 -2.76094 D22 0.31267 -0.00166 0.00000 0.03951 0.03998 0.35265 D23 1.57161 0.00272 0.00000 -0.10668 -0.10624 1.46538 D24 -1.72336 -0.00287 0.00000 0.01917 0.01915 -1.70422 D25 1.11162 0.00305 0.00000 0.20786 0.20785 1.31947 D26 -1.69541 -0.00536 0.00000 0.18733 0.18788 -1.50753 D27 -1.87859 0.00881 0.00000 0.08297 0.08397 -1.79462 D28 1.59757 0.00039 0.00000 0.06244 0.06399 1.66156 D29 -0.47019 -0.00097 0.00000 -0.12203 -0.11810 -0.58829 D30 1.66360 0.00104 0.00000 -0.09142 -0.08970 1.57391 D31 -2.58794 0.00294 0.00000 -0.07967 -0.07747 -2.66541 D32 2.33033 -0.00763 0.00000 -0.06837 -0.06616 2.26417 D33 -1.81906 -0.00563 0.00000 -0.03776 -0.03776 -1.85682 D34 0.21258 -0.00372 0.00000 -0.02601 -0.02553 0.18705 D35 -3.10846 -0.00165 0.00000 0.00383 0.00481 -3.10366 D36 -0.17905 0.00423 0.00000 -0.08846 -0.09029 -0.26934 D37 0.40378 -0.00579 0.00000 -0.01658 -0.01475 0.38903 D38 -2.94999 0.00009 0.00000 -0.10887 -0.10985 -3.05984 D39 -0.54749 -0.00016 0.00000 0.04471 0.04582 -0.50167 D40 -2.69072 0.00136 0.00000 0.04613 0.04616 -2.64457 D41 1.56258 0.00131 0.00000 0.04535 0.04527 1.60785 D42 -2.69542 -0.00085 0.00000 0.00930 0.01097 -2.68445 D43 1.44453 0.00067 0.00000 0.01073 0.01130 1.45584 D44 -0.58535 0.00062 0.00000 0.00995 0.01042 -0.57493 D45 1.55944 -0.00225 0.00000 0.00470 0.00599 1.56543 D46 -0.58380 -0.00073 0.00000 0.00612 0.00633 -0.57747 D47 -2.61369 -0.00079 0.00000 0.00535 0.00545 -2.60824 D48 0.53838 0.00233 0.00000 0.03423 0.03562 0.57400 D49 2.65366 -0.00029 0.00000 -0.00814 -0.00690 2.64676 D50 -1.59325 0.00048 0.00000 -0.01450 -0.01320 -1.60646 D51 2.67532 0.00168 0.00000 0.03053 0.03063 2.70595 D52 -1.49258 -0.00095 0.00000 -0.01183 -0.01189 -1.50447 D53 0.54369 -0.00018 0.00000 -0.01820 -0.01819 0.52550 D54 -1.57627 0.00188 0.00000 0.02965 0.03017 -1.54610 D55 0.53902 -0.00075 0.00000 -0.01272 -0.01235 0.52667 D56 2.57529 0.00002 0.00000 -0.01908 -0.01866 2.55663 D57 -1.05353 0.00153 0.00000 0.03966 0.03921 -1.01433 D58 1.05319 0.00030 0.00000 0.02014 0.01956 1.07275 D59 3.09254 -0.00076 0.00000 0.02094 0.02015 3.11269 D60 3.09401 0.00147 0.00000 0.03692 0.03735 3.13136 D61 -1.08245 0.00024 0.00000 0.01739 0.01771 -1.06474 D62 0.95689 -0.00082 0.00000 0.01820 0.01830 0.97519 D63 1.06361 0.00147 0.00000 0.03664 0.03666 1.10027 D64 -3.11285 0.00024 0.00000 0.01712 0.01701 -3.09584 D65 -1.07350 -0.00081 0.00000 0.01792 0.01760 -1.05591 D66 -2.85711 -0.00290 0.00000 -0.15793 -0.15259 -3.00970 D67 0.47812 -0.00254 0.00000 -0.09044 -0.09203 0.38609 D68 1.29671 -0.00032 0.00000 -0.14007 -0.13511 1.16160 D69 -1.65125 0.00004 0.00000 -0.07258 -0.07455 -1.72580 D70 -0.72922 -0.00106 0.00000 -0.11491 -0.11021 -0.83943 D71 2.60600 -0.00070 0.00000 -0.04742 -0.04965 2.55636 D72 2.17025 0.00357 0.00000 0.21601 0.22148 2.39173 D73 -1.15659 -0.00159 0.00000 0.40890 0.41340 -0.74319 D74 -1.15545 0.01105 0.00000 0.11791 0.11573 -1.03972 D75 1.80089 0.00589 0.00000 0.31080 0.30765 2.10854 D76 0.61070 -0.00937 0.00000 -0.02538 -0.02606 0.58465 D77 2.74564 -0.00544 0.00000 0.02726 0.02646 2.77209 D78 -1.49718 -0.00587 0.00000 0.00946 0.00873 -1.48846 D79 -2.34381 -0.00435 0.00000 -0.22039 -0.21986 -2.56367 D80 -0.20888 -0.00041 0.00000 -0.16775 -0.16735 -0.37623 D81 1.83149 -0.00085 0.00000 -0.18554 -0.18508 1.64641 D82 0.47165 -0.00180 0.00000 -0.01072 -0.01208 0.45956 D83 -1.63026 -0.00007 0.00000 0.00792 0.00722 -1.62304 D84 2.61691 0.00060 0.00000 0.00753 0.00703 2.62393 D85 -1.66562 -0.00348 0.00000 -0.05582 -0.05690 -1.72252 D86 2.51566 -0.00175 0.00000 -0.03718 -0.03760 2.47807 D87 0.47964 -0.00108 0.00000 -0.03757 -0.03779 0.44185 D88 2.59983 -0.00328 0.00000 -0.05213 -0.05293 2.54690 D89 0.49792 -0.00155 0.00000 -0.03348 -0.03362 0.46430 D90 -1.53810 -0.00087 0.00000 -0.03388 -0.03381 -1.57191 Item Value Threshold Converged? Maximum Force 0.039998 0.000450 NO RMS Force 0.006055 0.000300 NO Maximum Displacement 0.583381 0.001800 NO RMS Displacement 0.155290 0.001200 NO Predicted change in Energy=-2.369801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.635519 -0.575094 -0.964208 2 6 0 -2.338901 -1.489567 0.263871 3 6 0 -1.668287 -0.644331 1.254304 4 6 0 -0.720774 0.304683 0.736596 5 6 0 -1.495236 1.455882 0.109439 6 6 0 -2.799409 0.895105 -0.512453 7 1 0 -1.805687 -0.642804 -1.690992 8 1 0 -3.289156 -1.882816 0.684389 9 1 0 -1.712350 2.270114 0.820981 10 1 0 -3.101592 1.529938 -1.362762 11 6 0 2.842600 0.939865 -0.489571 12 6 0 1.418472 1.305048 -0.039138 13 6 0 0.601870 0.109068 0.463906 14 6 0 1.448636 -0.941745 0.875957 15 6 0 2.378287 -1.534384 -0.095661 16 6 0 2.880814 -0.470384 -1.097097 17 1 0 3.216507 1.676083 -1.223172 18 1 0 1.460669 2.022628 0.804434 19 1 0 3.215327 -2.052903 0.411194 20 1 0 2.222611 -0.482534 -1.988518 21 1 0 -1.771864 -2.387840 -0.041038 22 1 0 -3.542657 -0.929111 -1.479868 23 1 0 -3.620702 0.951731 0.226608 24 1 0 -0.870429 1.909779 -0.687357 25 1 0 0.888683 1.827301 -0.859036 26 1 0 3.529359 0.996543 0.378173 27 1 0 3.894363 -0.724327 -1.448011 28 1 0 1.850584 -2.324254 -0.672892 29 1 0 1.404285 -1.301659 1.884009 30 1 0 -1.879831 -0.699913 2.302034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559623 0.000000 3 C 2.421184 1.464617 0.000000 4 C 2.707950 2.461938 1.437508 0.000000 5 C 2.564728 3.067783 2.398241 1.522622 0.000000 6 C 1.546748 2.549786 2.602063 2.495886 1.549867 7 H 1.105179 2.196091 2.948500 2.822756 2.782520 8 H 2.203464 1.111065 2.117986 3.374087 3.833487 9 H 3.483440 3.852031 2.946812 2.203012 1.102907 10 H 2.192539 3.513552 3.691997 3.402476 2.180192 11 C 5.703523 5.772154 5.089093 3.821593 4.409298 12 C 4.563501 4.692498 3.873132 2.485733 2.921391 13 C 3.603926 3.353175 2.519117 1.364556 2.517422 14 C 4.494549 3.875589 3.153856 2.505862 3.873313 15 C 5.178114 4.731082 4.357678 3.698513 4.897748 16 C 5.518927 5.489662 5.123832 4.115166 4.931130 17 H 6.275433 6.564692 5.948396 4.606908 4.901516 18 H 5.162849 5.202350 4.135869 2.777522 3.088947 19 H 6.189350 5.584667 5.152145 4.599673 5.881500 20 H 4.965804 5.186016 5.067658 4.087722 4.688418 21 H 2.210021 1.105167 2.174503 2.993190 3.856601 22 H 1.101876 2.191750 3.327170 3.794468 3.522218 23 H 2.172516 2.757597 2.723142 3.014688 2.187579 24 H 3.060520 3.823192 3.306070 2.150900 1.109635 25 H 4.266446 4.762334 4.136818 2.730340 2.599801 26 H 6.502135 6.374189 5.520471 4.320969 5.052699 27 H 6.549481 6.509202 6.184819 5.208729 6.018866 28 H 4.823853 4.373330 4.349561 3.938255 5.108423 29 H 4.996024 4.083086 3.204575 2.900476 4.377254 30 H 3.354845 2.233474 1.070317 2.191625 3.098845 6 7 8 9 10 6 C 0.000000 7 H 2.177522 0.000000 8 H 3.064168 3.062801 0.000000 9 H 2.202360 3.847572 4.444300 0.000000 10 H 1.103337 2.551061 3.984080 2.691948 0.000000 11 C 5.642232 5.055178 6.851580 4.922873 6.036891 12 C 4.264106 4.113144 5.731294 3.387212 4.715245 13 C 3.624891 3.317413 4.376791 3.186415 4.367060 14 C 4.831934 4.155624 4.834148 4.506762 5.641423 15 C 5.734516 4.565702 5.731474 5.661073 6.405052 16 C 5.871226 4.727127 6.575499 5.682122 6.313560 17 H 6.107887 5.551443 7.656905 5.368898 6.321330 18 H 4.599322 4.899057 6.150426 3.182699 5.074811 19 H 6.761725 5.623002 6.512440 6.567984 7.475770 20 H 5.412702 4.042448 6.283693 5.563656 5.726146 21 H 3.472148 2.401800 1.755981 4.737421 4.343284 22 H 2.194556 1.773023 2.378618 4.344994 2.501035 23 H 1.106319 3.084480 2.890353 2.394414 1.769151 24 H 2.186577 2.897873 4.702733 1.764584 2.361893 25 H 3.819834 3.748759 5.796677 3.127925 4.032921 26 H 6.391933 5.952447 7.407876 5.412354 6.876400 27 H 6.950138 5.705809 7.582360 6.749092 7.350671 28 H 5.657955 4.151159 5.334231 6.002864 6.313063 29 H 5.314117 4.849602 4.879059 4.858086 6.233970 30 H 3.363189 3.994123 2.449945 3.323045 4.460455 11 12 13 14 15 11 C 0.000000 12 C 1.537656 0.000000 13 C 2.572977 1.533056 0.000000 14 C 2.710767 2.426188 1.411031 0.000000 15 C 2.548070 2.997801 2.483889 1.469528 0.000000 16 C 1.536018 2.531774 2.822424 2.483195 1.545154 17 H 1.104533 2.184612 3.483976 3.792721 3.504424 18 H 2.180953 1.108294 2.124901 2.965260 3.782132 19 H 3.147533 3.835012 3.392205 2.138194 1.107430 20 H 2.157417 2.764448 2.998529 3.002520 2.171067 21 H 5.706845 4.880130 3.481973 3.647423 4.237349 22 H 6.726460 5.628497 4.693951 5.519337 6.110643 23 H 6.502871 5.058531 4.312367 5.450239 6.501731 24 H 3.842712 2.454579 2.595309 3.994146 4.771427 25 H 2.177576 1.107094 2.187410 3.315323 3.755341 26 H 1.108075 2.173745 3.060254 2.886895 2.820475 27 H 2.189600 3.497617 3.897497 3.380781 2.187128 28 H 3.416456 3.709474 2.961866 2.114669 1.111558 29 H 3.567501 3.239385 2.156550 1.071295 2.218543 30 H 5.725669 4.514394 3.192492 3.629170 4.957505 16 17 18 19 20 16 C 0.000000 17 H 2.176213 0.000000 18 H 3.442055 2.704487 0.000000 19 H 2.211607 4.071423 4.454594 0.000000 20 H 1.108156 2.496639 3.828443 3.034825 0.000000 21 H 5.141917 6.541923 5.533202 5.018842 4.835152 22 H 6.451195 7.248394 6.242121 7.106995 5.804866 23 H 6.785596 7.026662 5.225040 7.469485 6.411568 24 H 4.461489 4.128529 2.769873 5.796815 4.121052 25 H 3.050346 2.360980 1.769874 4.699227 2.896624 26 H 2.179199 1.767472 2.348196 3.065751 3.081637 27 H 1.102230 2.504398 4.306058 2.383872 1.773519 28 H 2.162904 4.262774 4.607592 1.763915 2.293732 29 H 3.429015 4.669654 3.495646 2.452229 4.041916 30 H 5.854102 6.636647 4.562233 5.600580 5.940212 21 22 23 24 25 21 H 0.000000 22 H 2.708104 0.000000 23 H 3.826561 2.540811 0.000000 24 H 4.438450 3.978463 3.052408 0.000000 25 H 5.051242 5.255475 4.720149 1.769393 0.000000 26 H 6.303393 7.561341 7.151808 4.618169 3.032163 27 H 6.070666 7.439908 7.879704 5.497304 3.986453 28 H 3.677692 5.628915 6.440199 5.033006 4.265596 29 H 3.869563 5.993887 5.751107 4.701018 4.192914 30 H 2.889765 4.137669 3.172689 4.094611 4.903452 26 27 28 29 30 26 H 0.000000 27 H 2.535660 0.000000 28 H 3.866616 2.708802 0.000000 29 H 3.473502 4.199543 2.789736 0.000000 30 H 5.986530 6.885111 5.040304 3.364856 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.565842 -0.343836 1.187106 2 6 0 2.328821 -1.471545 0.136146 3 6 0 1.725485 -0.825826 -1.031817 4 6 0 0.761237 0.204056 -0.756141 5 6 0 1.512206 1.451555 -0.310978 6 6 0 2.772297 1.015832 0.479214 7 1 0 1.695319 -0.273756 1.864381 8 1 0 3.296777 -1.937294 -0.147764 9 1 0 1.778895 2.118204 -1.148151 10 1 0 3.033071 1.798195 1.212192 11 6 0 -2.858388 1.060332 0.121173 12 6 0 -1.406800 1.333643 -0.306121 13 6 0 -0.576959 0.064003 -0.528921 14 6 0 -1.411161 -1.044599 -0.786052 15 6 0 -2.401376 -1.444329 0.223503 16 6 0 -2.947530 -0.211425 0.977934 17 1 0 -3.264749 1.921047 0.681559 18 1 0 -1.392612 1.880880 -1.269783 19 1 0 -3.214264 -2.047758 -0.225370 20 1 0 -2.341228 -0.057251 1.892613 21 1 0 1.734922 -2.296484 0.569913 22 1 0 3.438017 -0.595969 1.811502 23 1 0 3.634862 0.932575 -0.208528 24 1 0 0.848479 2.046957 0.349515 25 1 0 -0.918389 1.999532 0.431243 26 1 0 -3.494024 0.954352 -0.780252 27 1 0 -3.982278 -0.394415 1.310682 28 1 0 -1.916586 -2.112794 0.967610 29 1 0 -1.313810 -1.586680 -1.704934 30 1 0 1.995556 -1.076504 -2.036705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7685511 0.5992697 0.5338751 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.3713516549 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999235 0.037107 0.011905 0.003346 Ang= 4.48 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) = 0.137148041224 A.U. after 20 cycles NFock= 19 Conv=0.93D-08 -V/T= 1.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001806973 0.000573867 0.002405108 2 6 -0.001815197 -0.011088996 -0.006258126 3 6 0.033642583 -0.008780528 0.008220359 4 6 -0.039825323 0.009854794 0.006341236 5 6 0.000426754 0.005040352 0.013581890 6 6 0.000466318 -0.000584801 -0.002659826 7 1 0.000175403 -0.000684394 0.000403090 8 1 0.000427734 -0.000119024 -0.000413669 9 1 -0.001461289 -0.000720864 0.000719672 10 1 0.000075689 -0.000848078 -0.000571548 11 6 0.000262243 -0.001896395 0.001639296 12 6 -0.002608705 -0.004332787 -0.014541484 13 6 0.056437077 -0.004509411 0.000149290 14 6 -0.041628045 0.009015508 0.000256668 15 6 0.017588777 0.005878029 -0.002875913 16 6 0.000300405 -0.000604890 -0.001596899 17 1 -0.000578798 0.000321561 0.000184277 18 1 0.000412448 0.000278650 0.000029118 19 1 0.001703664 0.001649609 -0.001319621 20 1 0.000880518 -0.000468184 -0.000898559 21 1 0.002042835 0.000185988 -0.001990206 22 1 -0.000225888 0.000725234 0.000187716 23 1 0.000172860 0.000755009 0.000151742 24 1 0.000012416 0.000851239 -0.000732126 25 1 -0.000424460 0.000073424 -0.001480352 26 1 -0.000013066 -0.000969985 -0.000539284 27 1 0.000425837 0.000754716 0.000397821 28 1 -0.002002312 -0.001835515 0.001904636 29 1 -0.007146114 -0.011554670 -0.000098379 30 1 -0.015917393 0.013040541 -0.000595928 ------------------------------------------------------------------- Cartesian Forces: Max 0.056437077 RMS 0.010360386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028441042 RMS 0.005282131 Search for a saddle point. Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09797 -0.02245 0.00042 0.00124 0.00211 Eigenvalues --- 0.00260 0.00281 0.00564 0.00986 0.01624 Eigenvalues --- 0.02268 0.02578 0.02899 0.03064 0.03065 Eigenvalues --- 0.03140 0.03163 0.03181 0.03269 0.03338 Eigenvalues --- 0.03397 0.03439 0.03895 0.04053 0.04366 Eigenvalues --- 0.04573 0.04776 0.05751 0.06002 0.06603 Eigenvalues --- 0.06672 0.06777 0.06821 0.06847 0.07262 Eigenvalues --- 0.07334 0.07367 0.07467 0.07554 0.07811 Eigenvalues --- 0.07916 0.08940 0.09174 0.09531 0.09586 Eigenvalues --- 0.09831 0.11895 0.12596 0.12837 0.15191 Eigenvalues --- 0.15785 0.16895 0.17018 0.23710 0.24409 Eigenvalues --- 0.24458 0.24509 0.25069 0.25234 0.25397 Eigenvalues --- 0.25402 0.25435 0.25436 0.25452 0.25459 Eigenvalues --- 0.26005 0.26105 0.26992 0.27067 0.27442 Eigenvalues --- 0.27512 0.31173 0.31447 0.34117 0.34432 Eigenvalues --- 0.34497 0.34702 0.38174 0.39060 0.42191 Eigenvalues --- 0.43069 0.43382 0.53680 0.57001 Eigenvectors required to have negative eigenvalues: A17 A44 A43 A18 A16 1 0.48588 0.48015 -0.33842 -0.32383 -0.15334 D73 A45 D26 R11 R24 1 0.14839 -0.14566 0.11668 0.10923 -0.10529 RFO step: Lambda0=1.624739363D-02 Lambda=-4.67121702D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.710 Iteration 1 RMS(Cart)= 0.12140416 RMS(Int)= 0.00574456 Iteration 2 RMS(Cart)= 0.01330107 RMS(Int)= 0.00078622 Iteration 3 RMS(Cart)= 0.00010390 RMS(Int)= 0.00078246 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00078246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94726 0.00015 0.00000 0.00805 0.00899 2.95625 R2 2.92293 0.00387 0.00000 0.00967 0.00952 2.93245 R3 2.08849 -0.00009 0.00000 -0.00168 -0.00168 2.08680 R4 2.08224 -0.00013 0.00000 -0.00128 -0.00128 2.08097 R5 2.76773 0.00790 0.00000 0.01645 0.01689 2.78461 R6 2.09961 -0.00048 0.00000 -0.00140 -0.00140 2.09821 R7 2.08846 0.00145 0.00000 -0.00826 -0.00826 2.08020 R8 2.71650 -0.00819 0.00000 -0.06177 -0.06254 2.65396 R9 2.02261 0.00189 0.00000 0.00210 0.00210 2.02470 R10 2.87734 -0.00357 0.00000 0.00518 0.00476 2.88210 R11 2.57864 0.02781 0.00000 0.12844 0.12844 2.70708 R12 2.92882 0.00223 0.00000 0.00905 0.00895 2.93778 R13 2.08419 0.00022 0.00000 -0.00359 -0.00359 2.08061 R14 2.09691 0.00088 0.00000 0.00589 0.00589 2.10279 R15 2.08500 -0.00007 0.00000 -0.00136 -0.00136 2.08365 R16 2.09064 0.00001 0.00000 -0.00096 -0.00096 2.08968 R17 2.90575 0.00108 0.00000 -0.00507 -0.00489 2.90086 R18 2.90265 -0.00317 0.00000 -0.01245 -0.01232 2.89033 R19 2.08726 -0.00010 0.00000 0.00052 0.00052 2.08779 R20 2.09396 -0.00048 0.00000 0.00103 0.00103 2.09499 R21 2.89706 0.00125 0.00000 0.02024 0.02005 2.91711 R22 2.09437 0.00022 0.00000 0.00448 0.00448 2.09885 R23 2.09211 0.00133 0.00000 0.00271 0.00271 2.09481 R24 2.66646 -0.02101 0.00000 -0.10175 -0.10217 2.56429 R25 2.77701 0.01327 0.00000 0.02654 0.02648 2.80349 R26 2.02445 0.00409 0.00000 0.01603 0.01603 2.04048 R27 2.91992 -0.00019 0.00000 -0.01079 -0.01049 2.90943 R28 2.09274 -0.00009 0.00000 -0.00250 -0.00250 2.09024 R29 2.10054 0.00127 0.00000 0.00098 0.00098 2.10152 R30 2.09411 0.00020 0.00000 0.00284 0.00284 2.09695 R31 2.08291 0.00009 0.00000 -0.00032 -0.00032 2.08259 A1 1.92570 0.00353 0.00000 -0.00887 -0.00945 1.91625 A2 1.91675 -0.00104 0.00000 0.00139 0.00114 1.91789 A3 1.91420 -0.00123 0.00000 0.00175 0.00232 1.91652 A4 1.90695 -0.00118 0.00000 0.00514 0.00560 1.91255 A5 1.93354 -0.00092 0.00000 -0.00172 -0.00186 1.93168 A6 1.86577 0.00071 0.00000 0.00277 0.00267 1.86844 A7 1.85583 -0.00515 0.00000 -0.05173 -0.05272 1.80310 A8 1.92079 -0.00079 0.00000 -0.01004 -0.00979 1.91101 A9 1.93575 0.00261 0.00000 0.02649 0.02665 1.96241 A10 1.91763 0.00122 0.00000 0.00068 0.00019 1.91782 A11 2.00503 0.00229 0.00000 0.03353 0.03382 2.03885 A12 1.82922 -0.00010 0.00000 0.00135 0.00114 1.83037 A13 2.02556 -0.00223 0.00000 -0.00631 -0.01055 2.01501 A14 2.14302 -0.00006 0.00000 -0.00035 0.00111 2.14413 A15 2.11426 0.00215 0.00000 0.00799 0.00949 2.12374 A16 1.88832 0.00685 0.00000 -0.05913 -0.06119 1.82713 A17 2.23473 -0.02378 0.00000 0.11830 0.11868 2.35341 A18 2.11658 0.01711 0.00000 -0.05631 -0.05449 2.06209 A19 1.89623 -0.00581 0.00000 -0.02279 -0.02498 1.87125 A20 1.97422 0.00174 0.00000 0.02520 0.02646 2.00068 A21 1.89509 0.00238 0.00000 -0.00336 -0.00380 1.89129 A22 1.93943 0.00393 0.00000 0.01687 0.01632 1.95574 A23 1.91101 -0.00178 0.00000 -0.01730 -0.01566 1.89534 A24 1.84640 -0.00036 0.00000 0.00043 0.00023 1.84662 A25 1.95190 -0.00024 0.00000 0.00022 0.00048 1.95238 A26 1.92926 -0.00077 0.00000 0.00073 0.00108 1.93033 A27 1.89908 0.00080 0.00000 -0.00175 -0.00226 1.89683 A28 1.90871 0.00002 0.00000 -0.00030 0.00001 1.90871 A29 1.91570 0.00019 0.00000 0.00020 -0.00028 1.91543 A30 1.85674 0.00002 0.00000 0.00093 0.00097 1.85772 A31 1.93580 0.00122 0.00000 0.00276 0.00162 1.93742 A32 1.92814 0.00095 0.00000 0.00431 0.00437 1.93251 A33 1.90972 -0.00163 0.00000 -0.00800 -0.00738 1.90234 A34 1.91862 -0.00113 0.00000 0.00027 0.00071 1.91933 A35 1.91907 0.00014 0.00000 0.00020 0.00042 1.91949 A36 1.85065 0.00039 0.00000 0.00028 0.00010 1.85076 A37 1.98688 -0.00270 0.00000 0.02725 0.02617 2.01305 A38 1.91928 -0.00204 0.00000 -0.02320 -0.02258 1.89670 A39 1.91590 0.00282 0.00000 0.00960 0.00925 1.92515 A40 1.85004 0.00006 0.00000 -0.02517 -0.02463 1.82541 A41 1.93491 0.00192 0.00000 0.00592 0.00559 1.94050 A42 1.85093 -0.00005 0.00000 0.00217 0.00214 1.85307 A43 2.06013 0.01806 0.00000 -0.10080 -0.09975 1.96038 A44 2.25244 -0.02844 0.00000 0.08925 0.08913 2.34157 A45 1.93600 0.01108 0.00000 0.00568 0.00483 1.94083 A46 2.07932 -0.00242 0.00000 0.03786 0.03618 2.11550 A47 2.09455 0.00389 0.00000 0.00946 0.00766 2.10221 A48 2.10929 -0.00145 0.00000 -0.04796 -0.04946 2.05983 A49 1.93538 0.00303 0.00000 0.02609 0.02577 1.96115 A50 1.94376 -0.00033 0.00000 -0.00046 -0.00129 1.94246 A51 1.90667 -0.00214 0.00000 -0.02830 -0.02772 1.87895 A52 1.95328 0.00127 0.00000 0.01134 0.01129 1.96457 A53 1.88300 -0.00288 0.00000 -0.01363 -0.01350 1.86950 A54 1.83775 0.00068 0.00000 0.00162 0.00158 1.83933 A55 1.94743 0.00053 0.00000 -0.01183 -0.01196 1.93547 A56 1.88962 -0.00019 0.00000 0.00017 -0.00033 1.88929 A57 1.93941 -0.00043 0.00000 0.00612 0.00660 1.94601 A58 1.89719 -0.00177 0.00000 -0.00641 -0.00615 1.89105 A59 1.92490 0.00185 0.00000 0.01484 0.01460 1.93951 A60 1.86246 -0.00011 0.00000 -0.00309 -0.00307 1.85939 D1 -0.48697 0.00170 0.00000 0.01758 0.01660 -0.47037 D2 1.58908 -0.00025 0.00000 -0.01696 -0.01686 1.57222 D3 -2.67804 0.00069 0.00000 -0.00576 -0.00571 -2.68375 D4 1.61613 0.00182 0.00000 0.01921 0.01827 1.63440 D5 -2.59101 -0.00013 0.00000 -0.01533 -0.01519 -2.60620 D6 -0.57494 0.00082 0.00000 -0.00414 -0.00404 -0.57898 D7 -2.62155 0.00135 0.00000 0.02441 0.02356 -2.59799 D8 -0.54551 -0.00060 0.00000 -0.01013 -0.00990 -0.55541 D9 1.47056 0.00035 0.00000 0.00106 0.00126 1.47181 D10 1.10222 0.00093 0.00000 0.00779 0.00669 1.10891 D11 -3.04980 0.00024 0.00000 0.00807 0.00780 -3.04200 D12 -1.01692 0.00030 0.00000 0.00858 0.00826 -1.00866 D13 -1.00675 0.00074 0.00000 0.00835 0.00766 -0.99908 D14 1.12442 0.00005 0.00000 0.00864 0.00877 1.13319 D15 -3.12589 0.00012 0.00000 0.00915 0.00923 -3.11666 D16 -3.05780 0.00114 0.00000 0.00286 0.00208 -3.05572 D17 -0.92663 0.00045 0.00000 0.00314 0.00318 -0.92345 D18 1.10625 0.00051 0.00000 0.00366 0.00364 1.10989 D19 -0.68282 -0.00102 0.00000 -0.10133 -0.09982 -0.78264 D20 2.43077 -0.00681 0.00000 -0.04719 -0.04601 2.38476 D21 -2.76094 0.00223 0.00000 -0.05992 -0.05947 -2.82041 D22 0.35265 -0.00356 0.00000 -0.00578 -0.00567 0.34699 D23 1.46538 -0.00002 0.00000 -0.08406 -0.08395 1.38143 D24 -1.70422 -0.00581 0.00000 -0.02991 -0.03014 -1.73436 D25 1.31947 0.00626 0.00000 0.15158 0.15159 1.47106 D26 -1.50753 0.00130 0.00000 0.15858 0.15950 -1.34803 D27 -1.79462 0.01197 0.00000 0.09854 0.09861 -1.69601 D28 1.66156 0.00702 0.00000 0.10554 0.10652 1.76809 D29 -0.58829 -0.00320 0.00000 -0.07840 -0.07613 -0.66441 D30 1.57391 -0.00124 0.00000 -0.05606 -0.05551 1.51840 D31 -2.66541 0.00090 0.00000 -0.04269 -0.04172 -2.70712 D32 2.26417 -0.00730 0.00000 -0.04710 -0.04472 2.21945 D33 -1.85682 -0.00534 0.00000 -0.02476 -0.02410 -1.88092 D34 0.18705 -0.00320 0.00000 -0.01139 -0.01031 0.17674 D35 -3.10366 -0.00098 0.00000 -0.00735 -0.00751 -3.11117 D36 -0.26934 0.00492 0.00000 -0.03597 -0.03736 -0.30671 D37 0.38903 -0.00357 0.00000 -0.00488 -0.00348 0.38555 D38 -3.05984 0.00233 0.00000 -0.03349 -0.03333 -3.09317 D39 -0.50167 0.00015 0.00000 0.03281 0.03343 -0.46824 D40 -2.64457 0.00128 0.00000 0.03194 0.03172 -2.61284 D41 1.60785 0.00113 0.00000 0.03088 0.03070 1.63856 D42 -2.68445 -0.00062 0.00000 0.00539 0.00654 -2.67791 D43 1.45584 0.00051 0.00000 0.00452 0.00484 1.46067 D44 -0.57493 0.00036 0.00000 0.00346 0.00382 -0.57111 D45 1.56543 -0.00141 0.00000 0.00546 0.00637 1.57180 D46 -0.57747 -0.00028 0.00000 0.00460 0.00467 -0.57280 D47 -2.60824 -0.00042 0.00000 0.00353 0.00365 -2.60459 D48 0.57400 0.00293 0.00000 0.02801 0.02793 0.60193 D49 2.64676 -0.00021 0.00000 -0.00251 -0.00255 2.64421 D50 -1.60646 0.00019 0.00000 -0.00776 -0.00777 -1.61422 D51 2.70595 0.00299 0.00000 0.03319 0.03297 2.73893 D52 -1.50447 -0.00015 0.00000 0.00267 0.00249 -1.50198 D53 0.52550 0.00024 0.00000 -0.00258 -0.00272 0.52277 D54 -1.54610 0.00304 0.00000 0.03129 0.03125 -1.51485 D55 0.52667 -0.00010 0.00000 0.00077 0.00076 0.52743 D56 2.55663 0.00030 0.00000 -0.00448 -0.00445 2.55218 D57 -1.01433 0.00377 0.00000 0.03593 0.03546 -0.97886 D58 1.07275 0.00179 0.00000 0.02098 0.02061 1.09336 D59 3.11269 0.00130 0.00000 0.02080 0.02042 3.13311 D60 3.13136 0.00252 0.00000 0.02844 0.02834 -3.12348 D61 -1.06474 0.00054 0.00000 0.01348 0.01348 -1.05126 D62 0.97519 0.00005 0.00000 0.01330 0.01330 0.98849 D63 1.10027 0.00263 0.00000 0.02782 0.02755 1.12781 D64 -3.09584 0.00064 0.00000 0.01287 0.01269 -3.08315 D65 -1.05591 0.00015 0.00000 0.01269 0.01250 -1.04340 D66 -3.00970 -0.00596 0.00000 -0.07584 -0.07455 -3.08424 D67 0.38609 -0.00369 0.00000 -0.07066 -0.07138 0.31470 D68 1.16160 -0.00182 0.00000 -0.04594 -0.04474 1.11686 D69 -1.72580 0.00044 0.00000 -0.04077 -0.04158 -1.76738 D70 -0.83943 -0.00273 0.00000 -0.03753 -0.03644 -0.87587 D71 2.55636 -0.00047 0.00000 -0.03235 -0.03328 2.52307 D72 2.39173 0.00460 0.00000 0.14340 0.14347 2.53520 D73 -0.74319 0.00172 0.00000 0.25147 0.25306 -0.49013 D74 -1.03972 0.01175 0.00000 0.09985 0.09892 -0.94080 D75 2.10854 0.00888 0.00000 0.20791 0.20852 2.31706 D76 0.58465 -0.00901 0.00000 -0.04088 -0.04206 0.54259 D77 2.77209 -0.00532 0.00000 -0.00683 -0.00810 2.76400 D78 -1.48846 -0.00597 0.00000 -0.02222 -0.02329 -1.51175 D79 -2.56367 -0.00609 0.00000 -0.14966 -0.14886 -2.71253 D80 -0.37623 -0.00240 0.00000 -0.11561 -0.11490 -0.49112 D81 1.64641 -0.00305 0.00000 -0.13100 -0.13009 1.51631 D82 0.45956 0.00045 0.00000 0.00098 0.00030 0.45986 D83 -1.62304 0.00150 0.00000 0.01212 0.01173 -1.61131 D84 2.62393 0.00161 0.00000 0.01122 0.01083 2.63476 D85 -1.72252 -0.00237 0.00000 -0.02669 -0.02719 -1.74971 D86 2.47807 -0.00132 0.00000 -0.01555 -0.01576 2.46231 D87 0.44185 -0.00120 0.00000 -0.01645 -0.01666 0.42520 D88 2.54690 -0.00217 0.00000 -0.02672 -0.02711 2.51979 D89 0.46430 -0.00112 0.00000 -0.01557 -0.01568 0.44863 D90 -1.57191 -0.00101 0.00000 -0.01648 -0.01658 -1.58849 Item Value Threshold Converged? Maximum Force 0.028441 0.000450 NO RMS Force 0.005282 0.000300 NO Maximum Displacement 0.463343 0.001800 NO RMS Displacement 0.124920 0.001200 NO Predicted change in Energy=-1.728606D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.639246 -0.587950 -0.930745 2 6 0 -2.465342 -1.464937 0.352977 3 6 0 -1.817230 -0.546669 1.305916 4 6 0 -0.757904 0.214397 0.785353 5 6 0 -1.430328 1.418526 0.134218 6 6 0 -2.737887 0.909254 -0.534907 7 1 0 -1.778447 -0.736192 -1.606396 8 1 0 -3.463912 -1.763433 0.735831 9 1 0 -1.616245 2.263866 0.814701 10 1 0 -2.962330 1.530055 -1.418083 11 6 0 2.799764 0.983997 -0.493767 12 6 0 1.345750 1.206312 -0.054611 13 6 0 0.613183 -0.049250 0.464830 14 6 0 1.492656 -1.025232 0.804450 15 6 0 2.517028 -1.504976 -0.155449 16 6 0 2.977239 -0.398938 -1.122538 17 1 0 3.116776 1.766150 -1.206748 18 1 0 1.337399 1.910456 0.804275 19 1 0 3.362290 -1.989724 0.368020 20 1 0 2.348145 -0.448988 -2.035271 21 1 0 -1.946715 -2.413712 0.146561 22 1 0 -3.539392 -0.905008 -1.480161 23 1 0 -3.587736 1.036336 0.161099 24 1 0 -0.755356 1.810635 -0.658799 25 1 0 0.770663 1.699528 -0.863836 26 1 0 3.462972 1.086845 0.388625 27 1 0 4.016910 -0.563876 -1.448757 28 1 0 2.053001 -2.306131 -0.771522 29 1 0 1.394920 -1.546849 1.744814 30 1 0 -2.109951 -0.474385 2.334043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564382 0.000000 3 C 2.383289 1.473553 0.000000 4 C 2.669870 2.433610 1.404414 0.000000 5 C 2.573243 3.071395 2.320465 1.525142 0.000000 6 C 1.551785 2.549392 2.521100 2.479163 1.554605 7 H 1.104289 2.200463 2.918730 2.768681 2.791726 8 H 2.199843 1.110324 2.125341 3.352126 3.823907 9 H 3.496565 3.852029 2.860208 2.222147 1.101010 10 H 2.197232 3.514773 3.611676 3.383133 2.183829 11 C 5.678450 5.868184 5.186369 3.858164 4.298471 12 C 4.457262 4.671844 3.863731 2.472811 2.790574 13 C 3.579962 3.390280 2.619496 1.432524 2.537638 14 C 4.502748 4.007857 3.381692 2.569448 3.868462 15 C 5.294259 5.008404 4.673300 3.816612 4.920608 16 C 5.622936 5.738918 5.376444 4.238811 4.930442 17 H 6.224930 6.635714 6.000585 4.624883 4.753439 18 H 5.006599 5.104683 4.029987 2.695787 2.889859 19 H 6.298428 5.851233 5.457975 4.691302 5.885577 20 H 5.110123 5.468596 5.340732 4.247769 4.740374 21 H 2.230155 1.100797 2.201526 2.954366 3.866892 22 H 1.101202 2.197157 3.294916 3.757964 3.528906 23 H 2.174871 2.748264 2.636513 3.012180 2.191164 24 H 3.062060 3.831073 3.247240 2.152571 1.112751 25 H 4.106643 4.686812 4.055911 2.694802 2.432989 26 H 6.463957 6.454283 5.602706 4.328319 4.911122 27 H 6.676326 6.788059 6.451799 5.328771 6.009004 28 H 4.999468 4.731547 4.731823 4.083884 5.179481 29 H 4.934835 4.104332 3.392772 2.942312 4.401078 30 H 3.309365 2.243239 1.071427 2.168154 2.980642 6 7 8 9 10 6 C 0.000000 7 H 2.185430 0.000000 8 H 3.047153 3.063012 0.000000 9 H 2.216866 3.858545 4.431617 0.000000 10 H 1.102619 2.563770 3.967114 2.708458 0.000000 11 C 5.538308 5.015676 6.949382 4.780302 5.861251 12 C 4.122502 3.992739 5.707630 3.263057 4.530279 13 C 3.626000 3.237555 4.431092 3.231604 4.338648 14 C 4.840827 4.073799 5.011708 4.525875 5.596075 15 C 5.795396 4.598628 6.052505 5.677086 6.389759 16 C 5.892312 4.792119 6.841331 5.651860 6.251947 17 H 5.955058 5.512227 7.716024 5.170635 6.087359 18 H 4.404971 4.746007 6.046052 2.974731 4.855024 19 H 6.814067 5.647729 6.839849 6.563411 7.455188 20 H 5.473905 4.158748 6.571665 5.585544 5.700761 21 H 3.483167 2.432127 1.752709 4.736597 4.362669 22 H 2.197148 1.773516 2.377649 4.359661 2.503274 23 H 1.105811 3.088595 2.860831 2.412634 1.768815 24 H 2.181345 2.903616 4.696300 1.765715 2.350739 25 H 3.611461 3.603067 5.699356 2.972086 3.777718 26 H 6.271770 5.897122 7.498423 5.231191 6.689181 27 H 6.973701 5.800061 7.885053 6.697149 7.286651 28 H 5.774712 4.223946 5.744821 6.071602 6.347277 29 H 5.320682 4.685939 4.967213 4.945076 6.201362 30 H 3.246480 3.963016 2.459500 3.170200 4.338523 11 12 13 14 15 11 C 0.000000 12 C 1.535069 0.000000 13 C 2.601469 1.543667 0.000000 14 C 2.725967 2.395695 1.356966 0.000000 15 C 2.527723 2.955188 2.475582 1.483542 0.000000 16 C 1.529497 2.525678 2.868933 2.511875 1.539602 17 H 1.104809 2.185719 3.515370 3.804536 3.487864 18 H 2.163735 1.110664 2.116638 2.939791 3.738685 19 H 3.146764 3.802590 3.366363 2.148545 1.106105 20 H 2.152589 2.769084 3.069265 3.021247 2.162722 21 H 5.872265 4.897486 3.499293 3.766957 4.565305 22 H 6.687765 5.509489 4.664675 5.527695 6.228566 23 H 6.421195 4.941125 4.349537 5.520358 6.620167 24 H 3.653689 2.268237 2.567998 3.903435 4.685630 25 H 2.183159 1.108527 2.201903 3.275481 3.717586 26 H 1.108620 2.166416 3.068845 2.918205 2.812180 27 H 2.188461 3.494610 3.938529 3.414916 2.192707 28 H 3.385224 3.653960 2.948755 2.106746 1.112078 29 H 3.659236 3.289414 2.119498 1.079778 2.207233 30 H 5.850528 4.524630 3.330189 3.952450 5.354308 16 17 18 19 20 16 C 0.000000 17 H 2.171214 0.000000 18 H 3.425636 2.689092 0.000000 19 H 2.213736 4.080044 4.416095 0.000000 20 H 1.109660 2.486782 3.827741 3.029549 0.000000 21 H 5.469483 6.703852 5.469590 5.330511 5.202533 22 H 6.546027 7.177353 6.076888 7.226728 5.931204 23 H 6.841537 6.881432 5.043285 7.583054 6.501147 24 H 4.362285 3.910963 2.555421 5.696674 4.078270 25 H 3.056054 2.371976 1.774337 4.673818 2.911500 26 H 2.174190 1.768197 2.317144 3.078284 3.078457 27 H 1.102061 2.509548 4.286985 2.400469 1.772561 28 H 2.148212 4.231373 4.557941 1.764343 2.265646 29 H 3.470323 4.759461 3.583418 2.441771 4.050059 30 H 6.150865 6.698945 4.462273 6.008903 6.242289 21 22 23 24 25 21 H 0.000000 22 H 2.731123 0.000000 23 H 3.820470 2.542614 0.000000 24 H 4.462404 3.974947 3.048631 0.000000 25 H 5.032274 5.073464 4.526142 1.543735 0.000000 26 H 6.448038 7.516178 7.054559 4.406275 3.031924 27 H 6.444513 7.564063 7.936180 5.388586 4.000406 28 H 4.105141 5.808629 6.622672 4.984711 4.206925 29 H 3.804258 5.929574 5.831625 4.655507 4.211142 30 H 2.927919 4.095960 3.031140 4.001669 4.821853 26 27 28 29 30 26 H 0.000000 27 H 2.531343 0.000000 28 H 3.853082 2.711280 0.000000 29 H 3.612815 4.247348 2.709525 0.000000 30 H 6.105698 7.201111 5.507268 3.712343 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.547656 -0.301118 1.220357 2 6 0 2.463781 -1.438681 0.149746 3 6 0 1.902223 -0.754855 -1.028555 4 6 0 0.814553 0.095579 -0.771424 5 6 0 1.448281 1.416818 -0.348607 6 6 0 2.694002 1.073761 0.515852 7 1 0 1.635366 -0.302885 1.842593 8 1 0 3.485536 -1.807980 -0.079281 9 1 0 1.696195 2.093863 -1.180694 10 1 0 2.856385 1.874011 1.256798 11 6 0 -2.822523 1.105983 0.026189 12 6 0 -1.336345 1.235162 -0.335782 13 6 0 -0.580226 -0.099407 -0.509325 14 6 0 -1.441903 -1.131066 -0.695196 15 6 0 -2.543149 -1.395051 0.263171 16 6 0 -3.064217 -0.106890 0.926123 17 1 0 -3.184855 2.023340 0.523958 18 1 0 -1.253235 1.734388 -1.324438 19 1 0 -3.350781 -1.987407 -0.206204 20 1 0 -2.508471 0.047553 1.874089 21 1 0 1.919776 -2.322269 0.517285 22 1 0 3.398729 -0.485141 1.894490 23 1 0 3.596711 1.050365 -0.122416 24 1 0 0.718377 1.969045 0.284243 25 1 0 -0.820132 1.896749 0.388552 26 1 0 -3.414023 1.009501 -0.906473 27 1 0 -4.127903 -0.202416 1.198124 28 1 0 -2.137614 -2.039352 1.073810 29 1 0 -1.277517 -1.845202 -1.488233 30 1 0 2.274661 -0.907570 -2.021492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8115657 0.5835161 0.5235817 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.9216686960 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.018912 0.008079 -0.001955 Ang= 2.37 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) = 0.130413582883 A.U. after 18 cycles NFock= 17 Conv=0.49D-08 -V/T= 1.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003151612 0.000390139 0.002470532 2 6 -0.005138193 -0.009026709 -0.003313410 3 6 0.035117440 -0.026024403 0.012352527 4 6 -0.002920821 0.013371675 0.004023753 5 6 -0.001967586 0.006592739 0.010661650 6 6 0.000053422 0.000323783 -0.004421048 7 1 0.000139168 -0.000467095 0.000481433 8 1 0.000653777 -0.000804665 0.000091113 9 1 -0.002152394 -0.001497881 0.000950281 10 1 0.000052844 -0.001036638 -0.000676484 11 6 0.000667522 -0.000256741 0.002099812 12 6 0.000194861 -0.003870101 -0.010117024 13 6 0.010121955 0.025261741 -0.007454507 14 6 -0.025148988 -0.017311763 0.007589789 15 6 0.013351259 0.005072829 0.000113722 16 6 -0.001248616 -0.001280816 -0.001977686 17 1 -0.000955915 0.000599998 0.000345042 18 1 -0.000151987 0.001203978 -0.000198178 19 1 0.001826352 0.002837379 -0.000885866 20 1 0.001409737 -0.000193819 -0.001135544 21 1 0.003296907 0.001156785 -0.002337587 22 1 -0.000144282 0.000701674 0.000099752 23 1 -0.000036021 0.001043027 0.000012761 24 1 -0.002223405 0.002454785 -0.001519647 25 1 0.001865626 -0.000455390 -0.002955150 26 1 0.000622262 -0.000888070 -0.000613443 27 1 0.000362720 0.000350754 0.001045075 28 1 -0.001430305 -0.003129727 0.002154909 29 1 -0.005552182 -0.011496092 -0.002574228 30 1 -0.017513546 0.016378624 -0.004312349 ------------------------------------------------------------------- Cartesian Forces: Max 0.035117440 RMS 0.007858822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039041352 RMS 0.005967771 Search for a saddle point. Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06988 -0.00009 0.00122 0.00209 0.00258 Eigenvalues --- 0.00280 0.00456 0.00968 0.01585 0.01853 Eigenvalues --- 0.02545 0.02797 0.02888 0.03063 0.03065 Eigenvalues --- 0.03131 0.03161 0.03174 0.03281 0.03333 Eigenvalues --- 0.03403 0.03479 0.03877 0.04046 0.04379 Eigenvalues --- 0.04571 0.04814 0.05723 0.06007 0.06592 Eigenvalues --- 0.06665 0.06688 0.06808 0.06832 0.07235 Eigenvalues --- 0.07313 0.07325 0.07394 0.07501 0.07680 Eigenvalues --- 0.08040 0.08861 0.09162 0.09529 0.09598 Eigenvalues --- 0.09820 0.12258 0.12669 0.12953 0.15128 Eigenvalues --- 0.15721 0.16886 0.16992 0.23702 0.24412 Eigenvalues --- 0.24450 0.24502 0.25072 0.25234 0.25397 Eigenvalues --- 0.25402 0.25435 0.25436 0.25452 0.25459 Eigenvalues --- 0.26010 0.26102 0.26971 0.27062 0.27441 Eigenvalues --- 0.27507 0.31191 0.31434 0.34132 0.34415 Eigenvalues --- 0.34481 0.34670 0.38253 0.39032 0.42188 Eigenvalues --- 0.43045 0.43354 0.53679 0.56963 Eigenvectors required to have negative eigenvalues: A44 A17 A18 D27 A43 1 -0.36903 -0.35154 0.25721 0.22053 0.21431 D28 D66 D32 D72 D73 1 0.20261 -0.19269 -0.17468 0.17240 0.17035 RFO step: Lambda0=4.247150778D-02 Lambda=-1.99040297D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09370265 RMS(Int)= 0.01114129 Iteration 2 RMS(Cart)= 0.03309705 RMS(Int)= 0.00103365 Iteration 3 RMS(Cart)= 0.00067483 RMS(Int)= 0.00097859 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00097859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95625 0.00136 0.00000 -0.01200 -0.01215 2.94411 R2 2.93245 0.00470 0.00000 -0.00729 -0.00737 2.92508 R3 2.08680 -0.00012 0.00000 0.00062 0.00062 2.08743 R4 2.08097 -0.00013 0.00000 0.00085 0.00085 2.08182 R5 2.78461 0.00546 0.00000 -0.01934 -0.01944 2.76517 R6 2.09821 -0.00034 0.00000 0.00088 0.00088 2.09909 R7 2.08020 0.00099 0.00000 0.00231 0.00231 2.08252 R8 2.65396 -0.00173 0.00000 -0.00131 -0.00139 2.65257 R9 2.02470 0.00175 0.00000 -0.00363 -0.00363 2.02107 R10 2.88210 0.00292 0.00000 0.01475 0.01496 2.89706 R11 2.70708 0.00002 0.00000 -0.06318 -0.06318 2.64389 R12 2.93778 0.00396 0.00000 -0.01280 -0.01261 2.92517 R13 2.08061 -0.00020 0.00000 0.00331 0.00331 2.08392 R14 2.10279 0.00060 0.00000 -0.00265 -0.00265 2.10015 R15 2.08365 -0.00005 0.00000 0.00089 0.00089 2.08454 R16 2.08968 0.00016 0.00000 0.00151 0.00151 2.09119 R17 2.90086 0.00244 0.00000 0.00421 0.00395 2.90481 R18 2.89033 -0.00062 0.00000 0.00107 0.00030 2.89062 R19 2.08779 -0.00007 0.00000 -0.00054 -0.00054 2.08725 R20 2.09499 -0.00020 0.00000 -0.00095 -0.00095 2.09404 R21 2.91711 0.00243 0.00000 0.00304 0.00336 2.92047 R22 2.09885 0.00061 0.00000 -0.00372 -0.00372 2.09513 R23 2.09481 0.00099 0.00000 -0.00037 -0.00037 2.09444 R24 2.56429 0.00528 0.00000 0.03371 0.03398 2.59828 R25 2.80349 0.00852 0.00000 -0.01745 -0.01688 2.78661 R26 2.04048 0.00381 0.00000 -0.00911 -0.00911 2.03138 R27 2.90943 0.00164 0.00000 0.00892 0.00883 2.91826 R28 2.09024 -0.00027 0.00000 0.00308 0.00308 2.09331 R29 2.10152 0.00166 0.00000 -0.00730 -0.00730 2.09422 R30 2.09695 0.00014 0.00000 -0.00145 -0.00145 2.09550 R31 2.08259 -0.00002 0.00000 -0.00076 -0.00076 2.08183 A1 1.91625 0.00418 0.00000 -0.00284 -0.00302 1.91322 A2 1.91789 -0.00096 0.00000 0.00262 0.00256 1.92044 A3 1.91652 -0.00162 0.00000 0.00002 0.00020 1.91672 A4 1.91255 -0.00162 0.00000 0.00021 0.00008 1.91263 A5 1.93168 -0.00095 0.00000 0.00263 0.00288 1.93456 A6 1.86844 0.00083 0.00000 -0.00258 -0.00261 1.86584 A7 1.80310 -0.00446 0.00000 0.03440 0.03348 1.83658 A8 1.91101 -0.00121 0.00000 0.00561 0.00570 1.91670 A9 1.96241 0.00274 0.00000 -0.01309 -0.01295 1.94946 A10 1.91782 0.00105 0.00000 0.01057 0.01011 1.92793 A11 2.03885 0.00152 0.00000 -0.03188 -0.03129 2.00756 A12 1.83037 0.00026 0.00000 -0.00375 -0.00383 1.82653 A13 2.01501 -0.00113 0.00000 0.03891 0.03817 2.05318 A14 2.14413 -0.00114 0.00000 -0.01490 -0.01536 2.12877 A15 2.12374 0.00245 0.00000 -0.02542 -0.02581 2.09793 A16 1.82713 0.00508 0.00000 0.01195 0.00899 1.83612 A17 2.35341 -0.03460 0.00000 0.03785 0.03700 2.39041 A18 2.06209 0.02904 0.00000 -0.02034 -0.02200 2.04009 A19 1.87125 -0.00565 0.00000 0.04200 0.04141 1.91266 A20 2.00068 0.00154 0.00000 -0.03552 -0.03537 1.96531 A21 1.89129 0.00401 0.00000 0.00761 0.00748 1.89877 A22 1.95574 0.00368 0.00000 -0.00946 -0.00897 1.94677 A23 1.89534 -0.00338 0.00000 -0.00218 -0.00252 1.89282 A24 1.84662 -0.00027 0.00000 -0.00193 -0.00206 1.84456 A25 1.95238 0.00020 0.00000 -0.00668 -0.00737 1.94502 A26 1.93033 -0.00052 0.00000 0.00082 0.00090 1.93124 A27 1.89683 0.00024 0.00000 0.00399 0.00433 1.90116 A28 1.90871 -0.00026 0.00000 0.00284 0.00317 1.91188 A29 1.91543 0.00031 0.00000 0.00221 0.00229 1.91771 A30 1.85772 0.00002 0.00000 -0.00295 -0.00307 1.85465 A31 1.93742 0.00334 0.00000 0.00129 0.00157 1.93899 A32 1.93251 -0.00132 0.00000 -0.00302 -0.00319 1.92933 A33 1.90234 -0.00072 0.00000 0.00098 0.00098 1.90332 A34 1.91933 -0.00010 0.00000 0.00170 0.00218 1.92151 A35 1.91949 -0.00202 0.00000 -0.00215 -0.00281 1.91669 A36 1.85076 0.00064 0.00000 0.00114 0.00119 1.85195 A37 2.01305 -0.00294 0.00000 -0.01359 -0.01290 2.00015 A38 1.89670 -0.00298 0.00000 0.00082 0.00002 1.89672 A39 1.92515 0.00207 0.00000 -0.00203 -0.00183 1.92333 A40 1.82541 0.00162 0.00000 0.02840 0.02880 1.85421 A41 1.94050 0.00200 0.00000 -0.01025 -0.01124 1.92925 A42 1.85307 0.00024 0.00000 -0.00040 -0.00026 1.85281 A43 1.96038 0.03175 0.00000 0.03248 0.02645 1.98684 A44 2.34157 -0.03904 0.00000 0.04520 0.04001 2.38158 A45 1.94083 0.00749 0.00000 -0.02877 -0.03256 1.90828 A46 2.11550 -0.00332 0.00000 -0.00952 -0.01036 2.10514 A47 2.10221 0.00516 0.00000 -0.01951 -0.01948 2.08272 A48 2.05983 -0.00162 0.00000 0.03305 0.03311 2.09294 A49 1.96115 0.00222 0.00000 -0.02219 -0.02231 1.93884 A50 1.94246 -0.00090 0.00000 -0.00701 -0.00699 1.93547 A51 1.87895 -0.00108 0.00000 0.03344 0.03328 1.91222 A52 1.96457 0.00127 0.00000 -0.00102 -0.00150 1.96307 A53 1.86950 -0.00232 0.00000 0.00402 0.00442 1.87392 A54 1.83933 0.00050 0.00000 -0.00335 -0.00335 1.83598 A55 1.93547 0.00180 0.00000 -0.00368 -0.00554 1.92993 A56 1.88929 -0.00110 0.00000 0.00184 0.00262 1.89191 A57 1.94601 -0.00012 0.00000 0.00083 0.00116 1.94717 A58 1.89105 -0.00050 0.00000 0.00191 0.00249 1.89354 A59 1.93951 -0.00029 0.00000 -0.00212 -0.00157 1.93793 A60 1.85939 0.00009 0.00000 0.00161 0.00131 1.86070 D1 -0.47037 0.00154 0.00000 -0.01460 -0.01429 -0.48465 D2 1.57222 -0.00011 0.00000 0.01789 0.01826 1.59048 D3 -2.68375 0.00108 0.00000 0.00899 0.00940 -2.67435 D4 1.63440 0.00157 0.00000 -0.01448 -0.01450 1.61990 D5 -2.60620 -0.00007 0.00000 0.01801 0.01805 -2.58815 D6 -0.57898 0.00111 0.00000 0.00911 0.00919 -0.56979 D7 -2.59799 0.00106 0.00000 -0.01605 -0.01604 -2.61403 D8 -0.55541 -0.00059 0.00000 0.01644 0.01651 -0.53889 D9 1.47181 0.00060 0.00000 0.00754 0.00765 1.47947 D10 1.10891 0.00115 0.00000 -0.01143 -0.01175 1.09716 D11 -3.04200 0.00059 0.00000 -0.01186 -0.01217 -3.05417 D12 -1.00866 0.00047 0.00000 -0.01261 -0.01281 -1.02147 D13 -0.99908 0.00073 0.00000 -0.01301 -0.01305 -1.01214 D14 1.13319 0.00017 0.00000 -0.01344 -0.01347 1.11972 D15 -3.11666 0.00005 0.00000 -0.01420 -0.01411 -3.13077 D16 -3.05572 0.00127 0.00000 -0.01157 -0.01164 -3.06736 D17 -0.92345 0.00071 0.00000 -0.01199 -0.01205 -0.93550 D18 1.10989 0.00059 0.00000 -0.01275 -0.01269 1.09720 D19 -0.78264 -0.00099 0.00000 0.04193 0.04282 -0.73982 D20 2.38476 -0.00894 0.00000 0.10345 0.10410 2.48886 D21 -2.82041 0.00227 0.00000 0.01270 0.01299 -2.80743 D22 0.34699 -0.00568 0.00000 0.07421 0.07427 0.42125 D23 1.38143 0.00005 0.00000 0.03162 0.03180 1.41323 D24 -1.73436 -0.00790 0.00000 0.09314 0.09308 -1.64128 D25 1.47106 0.00474 0.00000 -0.10820 -0.10722 1.36384 D26 -1.34803 -0.00138 0.00000 -0.21650 -0.21793 -1.56596 D27 -1.69601 0.01253 0.00000 -0.16877 -0.16722 -1.86323 D28 1.76809 0.00640 0.00000 -0.27707 -0.27793 1.49015 D29 -0.66441 -0.00113 0.00000 0.07193 0.07328 -0.59114 D30 1.51840 0.00036 0.00000 0.06738 0.06814 1.58654 D31 -2.70712 0.00376 0.00000 0.04827 0.04918 -2.65795 D32 2.21945 -0.00947 0.00000 0.17015 0.16944 2.38889 D33 -1.88092 -0.00797 0.00000 0.16559 0.16431 -1.71661 D34 0.17674 -0.00457 0.00000 0.14648 0.14534 0.32209 D35 -3.11117 0.00064 0.00000 -0.03712 -0.03954 3.13247 D36 -0.30671 0.00622 0.00000 0.15544 0.15815 -0.14856 D37 0.38555 -0.00089 0.00000 -0.16251 -0.16522 0.22033 D38 -3.09317 0.00469 0.00000 0.03005 0.03247 -3.06070 D39 -0.46824 0.00026 0.00000 -0.03110 -0.03139 -0.49963 D40 -2.61284 0.00096 0.00000 -0.02962 -0.02977 -2.64261 D41 1.63856 0.00090 0.00000 -0.02895 -0.02921 1.60934 D42 -2.67791 -0.00010 0.00000 -0.01003 -0.01010 -2.68801 D43 1.46067 0.00061 0.00000 -0.00855 -0.00849 1.45218 D44 -0.57111 0.00055 0.00000 -0.00788 -0.00793 -0.57905 D45 1.57180 0.00020 0.00000 -0.00084 -0.00093 1.57087 D46 -0.57280 0.00090 0.00000 0.00064 0.00068 -0.57212 D47 -2.60459 0.00084 0.00000 0.00131 0.00124 -2.60335 D48 0.60193 0.00063 0.00000 -0.01715 -0.01817 0.58376 D49 2.64421 -0.00123 0.00000 0.01103 0.01029 2.65450 D50 -1.61422 -0.00151 0.00000 0.00988 0.00898 -1.60524 D51 2.73893 0.00190 0.00000 -0.01618 -0.01652 2.72241 D52 -1.50198 0.00003 0.00000 0.01199 0.01194 -1.49004 D53 0.52277 -0.00025 0.00000 0.01085 0.01063 0.53340 D54 -1.51485 0.00149 0.00000 -0.01593 -0.01632 -1.53117 D55 0.52743 -0.00037 0.00000 0.01224 0.01214 0.53957 D56 2.55218 -0.00065 0.00000 0.01110 0.01083 2.56301 D57 -0.97886 0.00120 0.00000 -0.02506 -0.02509 -1.00395 D58 1.09336 0.00097 0.00000 -0.02375 -0.02368 1.06968 D59 3.13311 0.00034 0.00000 -0.02020 -0.01982 3.11329 D60 -3.12348 0.00067 0.00000 -0.02329 -0.02362 3.13608 D61 -1.05126 0.00043 0.00000 -0.02198 -0.02222 -1.07348 D62 0.98849 -0.00019 0.00000 -0.01843 -0.01836 0.97013 D63 1.12781 0.00114 0.00000 -0.02442 -0.02470 1.10312 D64 -3.08315 0.00090 0.00000 -0.02310 -0.02329 -3.10645 D65 -1.04340 0.00028 0.00000 -0.01955 -0.01943 -1.06283 D66 -3.08424 -0.00993 0.00000 0.21969 0.21692 -2.86733 D67 0.31470 -0.00338 0.00000 0.06061 0.06122 0.37592 D68 1.11686 -0.00569 0.00000 0.20677 0.20446 1.32132 D69 -1.76738 0.00087 0.00000 0.04770 0.04876 -1.71862 D70 -0.87587 -0.00776 0.00000 0.19657 0.19444 -0.68143 D71 2.52307 -0.00120 0.00000 0.03749 0.03875 2.56182 D72 2.53520 0.00132 0.00000 -0.29552 -0.29653 2.23867 D73 -0.49013 -0.00081 0.00000 -0.33891 -0.33860 -0.82873 D74 -0.94080 0.01037 0.00000 -0.09613 -0.09727 -1.03806 D75 2.31706 0.00824 0.00000 -0.13952 -0.13934 2.17772 D76 0.54259 -0.00896 0.00000 0.06035 0.06059 0.60317 D77 2.76400 -0.00621 0.00000 0.03546 0.03582 2.79981 D78 -1.51175 -0.00671 0.00000 0.04706 0.04740 -1.46435 D79 -2.71253 -0.00644 0.00000 0.09940 0.09949 -2.61305 D80 -0.49112 -0.00369 0.00000 0.07451 0.07472 -0.41641 D81 1.51631 -0.00419 0.00000 0.08611 0.08630 1.60262 D82 0.45986 -0.00049 0.00000 -0.00136 -0.00076 0.45910 D83 -1.61131 0.00011 0.00000 -0.00262 -0.00223 -1.61354 D84 2.63476 0.00046 0.00000 -0.00452 -0.00443 2.63034 D85 -1.74971 -0.00212 0.00000 0.02726 0.02761 -1.72210 D86 2.46231 -0.00153 0.00000 0.02600 0.02614 2.48845 D87 0.42520 -0.00117 0.00000 0.02409 0.02394 0.44914 D88 2.51979 -0.00201 0.00000 0.02942 0.02980 2.54958 D89 0.44863 -0.00141 0.00000 0.02816 0.02832 0.47695 D90 -1.58849 -0.00106 0.00000 0.02626 0.02613 -1.56236 Item Value Threshold Converged? Maximum Force 0.039041 0.000450 NO RMS Force 0.005968 0.000300 NO Maximum Displacement 0.443035 0.001800 NO RMS Displacement 0.105576 0.001200 NO Predicted change in Energy= 1.528995D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.677537 -0.556079 -0.988415 2 6 0 -2.509681 -1.464601 0.266031 3 6 0 -1.796446 -0.642018 1.243679 4 6 0 -0.727969 0.141223 0.779776 5 6 0 -1.380989 1.355924 0.110199 6 6 0 -2.712621 0.929065 -0.553607 7 1 0 -1.837748 -0.717458 -1.687625 8 1 0 -3.508005 -1.754710 0.657238 9 1 0 -1.527887 2.196769 0.808402 10 1 0 -2.920338 1.582604 -1.417640 11 6 0 2.761790 0.981457 -0.530562 12 6 0 1.349455 1.236829 0.019849 13 6 0 0.651801 -0.011591 0.605619 14 6 0 1.600861 -0.948428 0.940443 15 6 0 2.512399 -1.492899 -0.082848 16 6 0 2.872645 -0.419979 -1.133493 17 1 0 3.026453 1.741882 -1.286658 18 1 0 1.418556 1.970623 0.848090 19 1 0 3.408778 -1.943957 0.386325 20 1 0 2.154616 -0.496738 -1.975028 21 1 0 -2.020414 -2.419582 0.014882 22 1 0 -3.599324 -0.828832 -1.526510 23 1 0 -3.550135 1.076071 0.154589 24 1 0 -0.700154 1.737695 -0.680885 25 1 0 0.715202 1.707896 -0.757461 26 1 0 3.496423 1.096142 0.291075 27 1 0 3.873762 -0.600894 -1.556207 28 1 0 2.014419 -2.325844 -0.617975 29 1 0 1.629363 -1.333889 1.943509 30 1 0 -2.016603 -0.686574 2.289332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557954 0.000000 3 C 2.401239 1.463264 0.000000 4 C 2.722782 2.452977 1.403679 0.000000 5 C 2.558075 3.041971 2.334342 1.533058 0.000000 6 C 1.547883 2.538233 2.556935 2.517429 1.547931 7 H 1.104619 2.196926 2.932565 2.838487 2.782034 8 H 2.198764 1.110792 2.124013 3.367221 3.807820 9 H 3.482588 3.829323 2.884493 2.205892 1.102763 10 H 2.194801 3.505544 3.646189 3.422382 2.180658 11 C 5.670973 5.865677 5.153749 3.821178 4.208732 12 C 4.521923 4.717124 3.863227 2.468509 2.734534 13 C 3.731207 3.495929 2.607388 1.399088 2.499555 14 C 4.709472 4.197359 3.424549 2.576161 3.858857 15 C 5.350993 5.034263 4.588009 3.730210 4.828202 16 C 5.553746 5.658563 5.244107 4.115819 4.774307 17 H 6.156710 6.583400 5.945245 4.574707 4.639582 18 H 5.151208 5.250771 4.161564 2.821159 2.959694 19 H 6.392132 5.939058 5.433642 4.649243 5.823000 20 H 4.932204 5.264482 5.098243 4.037975 4.503447 21 H 2.216091 1.102020 2.172519 2.968703 3.830457 22 H 1.101649 2.191968 3.310470 3.808495 3.517526 23 H 2.175270 2.747722 2.685772 3.037996 2.187575 24 H 3.044014 3.798122 3.250975 2.164031 1.111351 25 H 4.085291 4.638118 3.979326 2.626844 2.295809 26 H 6.518030 6.529265 5.651824 4.358462 4.887673 27 H 6.576011 6.694391 6.323947 5.213778 5.849654 28 H 5.028295 4.689423 4.563302 3.944720 5.061072 29 H 5.267880 4.467964 3.564354 3.014507 4.433773 30 H 3.346264 2.223105 1.069506 2.150484 3.053592 6 7 8 9 10 6 C 0.000000 7 H 2.182301 0.000000 8 H 3.049825 3.060070 0.000000 9 H 2.205842 3.849531 4.422432 0.000000 10 H 1.103092 2.556400 3.973429 2.696551 0.000000 11 C 5.474711 5.037942 6.943185 4.655227 5.782289 12 C 4.113883 4.110106 5.740252 3.134070 4.518525 13 C 3.680757 3.457610 4.510555 3.109504 4.403999 14 C 4.935919 4.334065 5.179847 4.438329 5.692796 15 C 5.778267 4.701106 6.071371 5.543635 6.383966 16 C 5.775066 4.752195 6.760246 5.475674 6.135937 17 H 5.842517 5.465307 7.661855 5.033708 5.950365 18 H 4.485111 4.925357 6.179444 2.955375 4.910202 19 H 6.827098 5.773353 6.924673 6.457122 7.466501 20 H 5.267196 4.008777 6.369976 5.344464 5.512668 21 H 3.466378 2.414358 1.751458 4.709879 4.345052 22 H 2.196130 1.772431 2.373677 4.347060 2.507568 23 H 1.106609 3.089137 2.875370 2.402692 1.767802 24 H 2.172580 2.887113 4.676697 1.764616 2.344371 25 H 3.521094 3.642129 5.641497 2.778916 3.697119 26 H 6.268463 5.971413 7.571224 5.169400 6.658166 27 H 6.835673 5.714210 7.792375 6.526569 7.137692 28 H 5.739642 4.309321 5.696449 5.919165 6.345649 29 H 5.496307 5.058259 5.312639 4.870549 6.364200 30 H 3.343207 3.981096 2.455387 3.278058 4.439318 11 12 13 14 15 11 C 0.000000 12 C 1.537159 0.000000 13 C 2.594053 1.545446 0.000000 14 C 2.689995 2.384544 1.374950 0.000000 15 C 2.526872 2.968906 2.475901 1.474610 0.000000 16 C 1.529653 2.528897 2.850165 2.489559 1.544277 17 H 1.104524 2.185031 3.506331 3.772275 3.489587 18 H 2.164119 1.108697 2.139130 2.926196 3.749550 19 H 3.133261 3.806904 3.373878 2.136981 1.107733 20 H 2.154113 2.762803 3.025486 3.001773 2.168108 21 H 5.893561 4.972463 3.645287 4.016789 4.627601 22 H 6.688261 5.581093 4.825548 5.756916 6.314927 23 H 6.349708 4.904079 4.363795 5.590075 6.588650 24 H 3.546766 2.223240 2.557905 3.890840 4.595094 25 H 2.183511 1.108329 2.195141 3.274650 3.732307 26 H 1.108118 2.168600 3.068857 2.862708 2.794862 27 H 2.189124 3.497614 3.924513 3.394130 2.195397 28 H 3.391821 3.679896 2.951216 2.120606 1.108215 29 H 3.572709 3.222951 2.119918 1.074958 2.216114 30 H 5.793718 4.492257 3.226587 3.869640 5.175834 16 17 18 19 20 16 C 0.000000 17 H 2.172731 0.000000 18 H 3.428705 2.682313 0.000000 19 H 2.218062 4.065767 4.415671 0.000000 20 H 1.108891 2.499074 3.820949 3.040289 0.000000 21 H 5.409178 6.669532 5.638674 5.462629 5.008787 22 H 6.496769 7.111049 6.217297 7.349553 5.780941 23 H 6.719333 6.765502 5.095985 7.589516 6.289133 24 H 4.198250 3.775524 2.623157 5.619326 3.849313 25 H 3.053492 2.371305 1.772435 4.679704 2.900827 26 H 2.171892 1.768360 2.322179 3.042853 3.077814 27 H 1.101659 2.505831 4.292013 2.406961 1.772490 28 H 2.152820 4.244731 4.578649 1.760310 2.281858 29 H 3.442227 4.673993 3.487719 2.441991 4.041244 30 H 5.974240 6.642102 4.575826 5.885338 5.968238 21 22 23 24 25 21 H 0.000000 22 H 2.720171 0.000000 23 H 3.818267 2.541096 0.000000 24 H 4.417028 3.963247 3.042722 0.000000 25 H 5.011605 5.063750 4.407283 1.417739 0.000000 26 H 6.547678 7.573557 7.047909 4.355176 3.034611 27 H 6.365316 7.476620 7.800851 5.211132 3.993120 28 H 4.085238 5.880526 6.567659 4.887250 4.240104 29 H 4.268396 6.295656 5.986264 4.663554 4.169340 30 H 2.859450 4.133508 3.164770 4.053678 4.741223 26 27 28 29 30 26 H 0.000000 27 H 2.536684 0.000000 28 H 3.838319 2.704235 0.000000 29 H 3.481594 4.221684 2.773705 0.000000 30 H 6.128993 7.035048 5.233428 3.719096 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.618229 -0.203279 1.215966 2 6 0 2.512517 -1.401674 0.226070 3 6 0 1.853351 -0.860891 -0.963130 4 6 0 0.764826 0.003579 -0.767882 5 6 0 1.386235 1.354800 -0.395968 6 6 0 2.680437 1.123477 0.421113 7 1 0 1.742933 -0.190621 1.889673 8 1 0 3.528792 -1.771416 -0.027571 9 1 0 1.571670 1.992695 -1.276189 10 1 0 2.845315 1.976691 1.100565 11 6 0 -2.785281 1.113376 0.107615 12 6 0 -1.345595 1.235092 -0.417123 13 6 0 -0.622576 -0.113953 -0.630953 14 6 0 -1.556040 -1.114535 -0.764998 15 6 0 -2.520945 -1.391038 0.315271 16 6 0 -2.931578 -0.090564 1.039797 17 1 0 -3.086235 2.037888 0.631712 18 1 0 -1.369490 1.734314 -1.406777 19 1 0 -3.393316 -1.955240 -0.069068 20 1 0 -2.258227 0.055648 1.908623 21 1 0 2.007903 -2.266700 0.686008 22 1 0 3.510118 -0.321503 1.851723 23 1 0 3.553880 1.094616 -0.257745 24 1 0 0.666658 1.917727 0.236821 25 1 0 -0.750852 1.894103 0.246487 26 1 0 -3.476121 1.008725 -0.752451 27 1 0 -3.953763 -0.168491 1.443178 28 1 0 -2.053917 -2.056145 1.068703 29 1 0 -1.533911 -1.741869 -1.637635 30 1 0 2.127087 -1.166762 -1.950730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7849515 0.5856336 0.5293380 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.1738958019 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999768 0.019036 -0.010019 -0.000705 Ang= 2.47 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) = 0.158049044892 A.U. after 20 cycles NFock= 19 Conv=0.51D-08 -V/T= 1.0036 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 -0.002638826 0.001434342 0.001725064 2 6 -0.004105240 -0.013300483 -0.007104926 3 6 0.023142076 -0.034550084 0.018007924 4 6 0.004072266 0.030877983 -0.000367595 5 6 -0.010891599 0.006870586 0.019065850 6 6 -0.000265528 -0.001193774 -0.002948466 7 1 0.000257827 -0.000434959 0.000498966 8 1 0.000578580 -0.000080101 0.000324295 9 1 -0.002334454 0.000069870 0.000299666 10 1 0.000103804 -0.000858849 -0.000607705 11 6 0.000856427 0.001065253 0.001760126 12 6 0.006968197 -0.005470068 -0.009051588 13 6 0.019312200 0.016233797 -0.022024200 14 6 -0.032956347 -0.015547066 0.014515473 15 6 0.020303102 0.009786110 -0.002878296 16 6 -0.000904246 -0.002842847 -0.001871380 17 1 -0.000695253 0.000530204 0.000241957 18 1 -0.001366680 -0.000469861 0.000686808 19 1 0.001899587 0.002354382 -0.002078414 20 1 0.001112238 -0.000394416 -0.001188297 21 1 0.002848016 -0.001149183 -0.003125161 22 1 -0.000213894 0.000701862 0.000057967 23 1 0.000115489 0.000631229 -0.000107295 24 1 -0.002796050 0.001725057 -0.003183007 25 1 0.005021830 0.001658623 -0.005418212 26 1 0.000694104 -0.000587521 -0.000449336 27 1 0.000499900 0.000461515 0.000861688 28 1 -0.003441517 -0.003072029 0.002723588 29 1 -0.005132571 -0.014098166 0.000183472 30 1 -0.020043437 0.019648594 0.001451030 ------------------------------------------------------------------- Cartesian Forces: Max 0.034550084 RMS 0.009629402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054257578 RMS 0.008598377 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04360 -0.00207 0.00113 0.00138 0.00262 Eigenvalues --- 0.00273 0.00575 0.00969 0.01583 0.02411 Eigenvalues --- 0.02559 0.02660 0.03012 0.03065 0.03069 Eigenvalues --- 0.03154 0.03166 0.03243 0.03301 0.03373 Eigenvalues --- 0.03451 0.03609 0.03938 0.04051 0.04463 Eigenvalues --- 0.04578 0.05258 0.05730 0.06086 0.06598 Eigenvalues --- 0.06652 0.06673 0.06809 0.06843 0.07240 Eigenvalues --- 0.07318 0.07409 0.07444 0.07497 0.07636 Eigenvalues --- 0.08655 0.08897 0.09409 0.09543 0.09747 Eigenvalues --- 0.09882 0.12564 0.12948 0.14841 0.15809 Eigenvalues --- 0.16638 0.17003 0.20118 0.23708 0.24455 Eigenvalues --- 0.24500 0.24512 0.25100 0.25235 0.25397 Eigenvalues --- 0.25402 0.25435 0.25436 0.25453 0.25460 Eigenvalues --- 0.26075 0.26108 0.26969 0.27056 0.27440 Eigenvalues --- 0.27512 0.31300 0.31445 0.34231 0.34426 Eigenvalues --- 0.34483 0.34686 0.38036 0.39042 0.42425 Eigenvalues --- 0.43057 0.43517 0.53975 0.57686 Eigenvectors required to have negative eigenvalues: D37 D75 D79 D28 A18 1 -0.41971 0.27060 -0.22714 -0.22365 0.20489 D81 D68 D34 D72 D70 1 -0.20213 0.20192 0.19747 -0.19069 0.19055 RFO step: Lambda0=2.252898702D-02 Lambda=-6.07349452D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.13269920 RMS(Int)= 0.01498323 Iteration 2 RMS(Cart)= 0.04246583 RMS(Int)= 0.00380164 Iteration 3 RMS(Cart)= 0.00120281 RMS(Int)= 0.00377753 Iteration 4 RMS(Cart)= 0.00000857 RMS(Int)= 0.00377753 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00377753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94411 0.00147 0.00000 0.00524 0.00170 2.94580 R2 2.92508 0.00500 0.00000 -0.00221 -0.00147 2.92361 R3 2.08743 -0.00006 0.00000 0.00158 0.00158 2.08901 R4 2.08182 -0.00002 0.00000 0.00004 0.00004 2.08185 R5 2.76517 0.01001 0.00000 0.02706 0.02602 2.79119 R6 2.09909 -0.00038 0.00000 -0.00325 -0.00325 2.09584 R7 2.08252 0.00297 0.00000 0.01049 0.01049 2.09301 R8 2.65257 0.01632 0.00000 0.01213 0.01655 2.66912 R9 2.02107 0.00473 0.00000 0.00205 0.00205 2.02313 R10 2.89706 0.00401 0.00000 -0.02498 -0.02398 2.87308 R11 2.64389 0.01612 0.00000 0.00957 0.00957 2.65346 R12 2.92517 0.00461 0.00000 0.00735 0.00616 2.93132 R13 2.08392 0.00055 0.00000 0.00053 0.00053 2.08445 R14 2.10015 0.00115 0.00000 -0.00263 -0.00263 2.09752 R15 2.08454 -0.00005 0.00000 -0.00067 -0.00067 2.08387 R16 2.09119 -0.00007 0.00000 -0.00023 -0.00023 2.09095 R17 2.90481 0.00225 0.00000 0.00312 0.00239 2.90720 R18 2.89062 -0.00073 0.00000 0.00585 0.00447 2.89510 R19 2.08725 0.00003 0.00000 0.00078 0.00078 2.08802 R20 2.09404 0.00007 0.00000 -0.00158 -0.00158 2.09246 R21 2.92047 0.00811 0.00000 -0.02960 -0.02943 2.89104 R22 2.09513 0.00012 0.00000 0.00016 0.00016 2.09530 R23 2.09444 0.00163 0.00000 0.00098 0.00098 2.09542 R24 2.59828 0.00313 0.00000 0.00634 0.00675 2.60502 R25 2.78661 0.01221 0.00000 0.01566 0.01699 2.80360 R26 2.03138 0.00509 0.00000 0.00448 0.00448 2.03585 R27 2.91826 0.00006 0.00000 0.00265 0.00292 2.92118 R28 2.09331 -0.00030 0.00000 -0.00270 -0.00270 2.09061 R29 2.09422 0.00254 0.00000 0.01201 0.01201 2.10624 R30 2.09550 0.00021 0.00000 0.00063 0.00063 2.09613 R31 2.08183 0.00005 0.00000 0.00138 0.00138 2.08322 A1 1.91322 0.00290 0.00000 0.03088 0.02789 1.94111 A2 1.92044 0.00076 0.00000 -0.01206 -0.01140 1.90904 A3 1.91672 -0.00255 0.00000 -0.00478 -0.00362 1.91309 A4 1.91263 -0.00136 0.00000 -0.01205 -0.00988 1.90275 A5 1.93456 -0.00050 0.00000 -0.00543 -0.00583 1.92873 A6 1.86584 0.00067 0.00000 0.00228 0.00170 1.86753 A7 1.83658 -0.00517 0.00000 0.02505 0.02287 1.85945 A8 1.91670 -0.00238 0.00000 0.00879 0.00611 1.92281 A9 1.94946 0.00398 0.00000 -0.02229 -0.01839 1.93107 A10 1.92793 0.00056 0.00000 -0.00603 -0.00433 1.92360 A11 2.00756 0.00284 0.00000 -0.01144 -0.01203 1.99553 A12 1.82653 0.00009 0.00000 0.00587 0.00556 1.83209 A13 2.05318 -0.00262 0.00000 -0.03588 -0.03094 2.02225 A14 2.12877 0.00012 0.00000 0.01055 0.00506 2.13383 A15 2.09793 0.00307 0.00000 0.03411 0.02883 2.12676 A16 1.83612 -0.00138 0.00000 0.10412 0.09560 1.93172 A17 2.39041 -0.04906 0.00000 -0.16418 -0.16840 2.22201 A18 2.04009 0.05029 0.00000 0.01245 -0.01045 2.02963 A19 1.91266 -0.00442 0.00000 -0.03175 -0.02785 1.88480 A20 1.96531 0.00259 0.00000 0.01604 0.01317 1.97848 A21 1.89877 0.00352 0.00000 -0.00349 -0.00312 1.89566 A22 1.94677 0.00350 0.00000 -0.00863 -0.00677 1.94000 A23 1.89282 -0.00551 0.00000 0.03022 0.02604 1.91887 A24 1.84456 0.00023 0.00000 0.00020 0.00072 1.84528 A25 1.94502 0.00274 0.00000 0.00909 0.00966 1.95468 A26 1.93124 -0.00067 0.00000 -0.00326 -0.00460 1.92664 A27 1.90116 -0.00121 0.00000 -0.00307 -0.00207 1.89908 A28 1.91188 -0.00255 0.00000 0.00091 0.00103 1.91292 A29 1.91771 0.00112 0.00000 -0.00699 -0.00743 1.91028 A30 1.85465 0.00049 0.00000 0.00287 0.00294 1.85759 A31 1.93899 0.00262 0.00000 0.00192 0.00273 1.94172 A32 1.92933 -0.00103 0.00000 -0.00072 -0.00071 1.92862 A33 1.90332 -0.00051 0.00000 0.00175 0.00121 1.90453 A34 1.92151 0.00000 0.00000 -0.00917 -0.00854 1.91297 A35 1.91669 -0.00167 0.00000 0.00500 0.00385 1.92054 A36 1.85195 0.00045 0.00000 0.00135 0.00150 1.85344 A37 2.00015 -0.00009 0.00000 -0.02688 -0.02700 1.97316 A38 1.89672 -0.00195 0.00000 0.01281 0.01113 1.90785 A39 1.92333 -0.00248 0.00000 0.01829 0.01980 1.94313 A40 1.85421 -0.00148 0.00000 0.00831 0.00942 1.86362 A41 1.92925 0.00501 0.00000 -0.00646 -0.00726 1.92199 A42 1.85281 0.00097 0.00000 -0.00458 -0.00475 1.84806 A43 1.98684 0.05048 0.00000 0.03137 0.02866 2.01550 A44 2.38158 -0.05426 0.00000 -0.13831 -0.13799 2.24360 A45 1.90828 0.00364 0.00000 0.09738 0.09629 2.00457 A46 2.10514 -0.00284 0.00000 -0.02864 -0.03084 2.07430 A47 2.08272 0.00617 0.00000 0.02817 0.02869 2.11141 A48 2.09294 -0.00313 0.00000 0.00385 0.00431 2.09726 A49 1.93884 0.00466 0.00000 0.01531 0.01582 1.95466 A50 1.93547 -0.00034 0.00000 0.00100 0.00139 1.93686 A51 1.91222 -0.00370 0.00000 -0.01636 -0.01717 1.89505 A52 1.96307 -0.00058 0.00000 0.00098 0.00072 1.96379 A53 1.87392 -0.00155 0.00000 -0.00739 -0.00747 1.86645 A54 1.83598 0.00107 0.00000 0.00469 0.00476 1.84074 A55 1.92993 0.00019 0.00000 0.02938 0.02713 1.95706 A56 1.89191 -0.00036 0.00000 -0.00879 -0.00750 1.88441 A57 1.94717 0.00016 0.00000 -0.00866 -0.00863 1.93855 A58 1.89354 -0.00013 0.00000 -0.00470 -0.00438 1.88916 A59 1.93793 0.00026 0.00000 -0.00960 -0.00853 1.92940 A60 1.86070 -0.00015 0.00000 0.00119 0.00074 1.86144 D1 -0.48465 0.00233 0.00000 -0.00757 -0.00933 -0.49398 D2 1.59048 -0.00113 0.00000 0.00387 0.00193 1.59241 D3 -2.67435 -0.00013 0.00000 0.00330 0.00159 -2.67276 D4 1.61990 0.00297 0.00000 -0.01048 -0.01121 1.60869 D5 -2.58815 -0.00049 0.00000 0.00096 0.00004 -2.58810 D6 -0.56979 0.00051 0.00000 0.00039 -0.00030 -0.57009 D7 -2.61403 0.00271 0.00000 -0.01774 -0.01797 -2.63200 D8 -0.53889 -0.00074 0.00000 -0.00630 -0.00672 -0.54561 D9 1.47947 0.00026 0.00000 -0.00687 -0.00706 1.47240 D10 1.09716 0.00425 0.00000 -0.01397 -0.01362 1.08354 D11 -3.05417 0.00242 0.00000 -0.00880 -0.00884 -3.06300 D12 -1.02147 0.00191 0.00000 -0.00900 -0.00911 -1.03058 D13 -1.01214 0.00234 0.00000 -0.01090 -0.01070 -1.02284 D14 1.11972 0.00051 0.00000 -0.00573 -0.00592 1.11380 D15 -3.13077 0.00000 0.00000 -0.00594 -0.00619 -3.13696 D16 -3.06736 0.00266 0.00000 -0.00298 -0.00332 -3.07067 D17 -0.93550 0.00083 0.00000 0.00218 0.00146 -0.93403 D18 1.09720 0.00032 0.00000 0.00198 0.00119 1.09839 D19 -0.73982 -0.00367 0.00000 0.10209 0.09591 -0.64391 D20 2.48886 -0.01124 0.00000 -0.01518 -0.01924 2.46962 D21 -2.80743 0.00182 0.00000 0.08045 0.07764 -2.72978 D22 0.42125 -0.00575 0.00000 -0.03682 -0.03751 0.38374 D23 1.41323 -0.00062 0.00000 0.08497 0.08161 1.49484 D24 -1.64128 -0.00819 0.00000 -0.03231 -0.03354 -1.67482 D25 1.36384 0.00773 0.00000 -0.07607 -0.07329 1.29055 D26 -1.56596 0.00029 0.00000 0.21159 0.20375 -1.36221 D27 -1.86323 0.01502 0.00000 0.03789 0.04013 -1.82310 D28 1.49015 0.00757 0.00000 0.32555 0.31717 1.80732 D29 -0.59114 -0.00321 0.00000 -0.00967 -0.00450 -0.59564 D30 1.58654 -0.00011 0.00000 -0.03326 -0.02476 1.56178 D31 -2.65795 0.00395 0.00000 -0.02575 -0.01804 -2.67599 D32 2.38889 -0.01028 0.00000 -0.25741 -0.27261 2.11628 D33 -1.71661 -0.00719 0.00000 -0.28100 -0.29287 -2.00948 D34 0.32209 -0.00313 0.00000 -0.27349 -0.28615 0.03593 D35 3.13247 0.00293 0.00000 -0.06295 -0.05389 3.07858 D36 -0.14856 0.00390 0.00000 -0.15405 -0.13841 -0.28697 D37 0.22033 0.00089 0.00000 0.24440 0.22877 0.44910 D38 -3.06070 0.00186 0.00000 0.15330 0.14425 -2.91646 D39 -0.49963 0.00160 0.00000 0.01229 0.01097 -0.48866 D40 -2.64261 0.00238 0.00000 0.00966 0.00952 -2.63309 D41 1.60934 0.00262 0.00000 0.00968 0.00964 1.61898 D42 -2.68801 -0.00100 0.00000 0.02115 0.01882 -2.66919 D43 1.45218 -0.00022 0.00000 0.01851 0.01738 1.46956 D44 -0.57905 0.00003 0.00000 0.01854 0.01750 -0.56155 D45 1.57087 0.00007 0.00000 0.00759 0.00604 1.57691 D46 -0.57212 0.00085 0.00000 0.00496 0.00459 -0.56753 D47 -2.60335 0.00109 0.00000 0.00498 0.00471 -2.59864 D48 0.58376 0.00195 0.00000 0.01755 0.01595 0.59971 D49 2.65450 -0.00136 0.00000 0.02008 0.01843 2.67293 D50 -1.60524 -0.00269 0.00000 0.03207 0.03058 -1.57467 D51 2.72241 0.00304 0.00000 0.00668 0.00645 2.72886 D52 -1.49004 -0.00027 0.00000 0.00921 0.00893 -1.48110 D53 0.53340 -0.00160 0.00000 0.02120 0.02108 0.55448 D54 -1.53117 0.00270 0.00000 0.00894 0.00858 -1.52259 D55 0.53957 -0.00061 0.00000 0.01147 0.01105 0.55063 D56 2.56301 -0.00194 0.00000 0.02346 0.02320 2.58621 D57 -1.00395 0.00099 0.00000 0.01283 0.01365 -0.99029 D58 1.06968 0.00072 0.00000 0.01895 0.01963 1.08931 D59 3.11329 0.00040 0.00000 0.01002 0.01112 3.12441 D60 3.13608 0.00051 0.00000 0.01881 0.01861 -3.12850 D61 -1.07348 0.00024 0.00000 0.02492 0.02458 -1.04890 D62 0.97013 -0.00008 0.00000 0.01599 0.01608 0.98621 D63 1.10312 0.00094 0.00000 0.01959 0.01954 1.12265 D64 -3.10645 0.00067 0.00000 0.02570 0.02551 -3.08093 D65 -1.06283 0.00036 0.00000 0.01677 0.01701 -1.04582 D66 -2.86733 -0.00884 0.00000 -0.13415 -0.14017 -3.00749 D67 0.37592 -0.00359 0.00000 -0.04961 -0.04921 0.32672 D68 1.32132 -0.00531 0.00000 -0.13984 -0.14430 1.17702 D69 -1.71862 -0.00007 0.00000 -0.05530 -0.05334 -1.77196 D70 -0.68143 -0.00811 0.00000 -0.13581 -0.14023 -0.82165 D71 2.56182 -0.00287 0.00000 -0.05127 -0.04927 2.51255 D72 2.23867 0.00775 0.00000 0.18503 0.18128 2.41995 D73 -0.82873 0.00483 0.00000 0.13221 0.12940 -0.69933 D74 -1.03806 0.01155 0.00000 0.09401 0.09363 -0.94444 D75 2.17772 0.00863 0.00000 0.04119 0.04175 2.21947 D76 0.60317 -0.00802 0.00000 -0.08104 -0.08050 0.52267 D77 2.79981 -0.00554 0.00000 -0.06753 -0.06641 2.73340 D78 -1.46435 -0.00663 0.00000 -0.07097 -0.06998 -1.53433 D79 -2.61305 -0.00469 0.00000 -0.02689 -0.02800 -2.64105 D80 -0.41641 -0.00221 0.00000 -0.01339 -0.01391 -0.43032 D81 1.60262 -0.00330 0.00000 -0.01683 -0.01748 1.58514 D82 0.45910 0.00065 0.00000 -0.00938 -0.00777 0.45133 D83 -1.61354 0.00107 0.00000 -0.01305 -0.01195 -1.62548 D84 2.63034 0.00118 0.00000 -0.00620 -0.00546 2.62488 D85 -1.72210 -0.00207 0.00000 -0.02330 -0.02265 -1.74475 D86 2.48845 -0.00166 0.00000 -0.02697 -0.02682 2.46162 D87 0.44914 -0.00155 0.00000 -0.02012 -0.02033 0.42880 D88 2.54958 -0.00212 0.00000 -0.02503 -0.02428 2.52531 D89 0.47695 -0.00170 0.00000 -0.02870 -0.02845 0.44850 D90 -1.56236 -0.00159 0.00000 -0.02186 -0.02196 -1.58432 Item Value Threshold Converged? Maximum Force 0.054258 0.000450 NO RMS Force 0.008598 0.000300 NO Maximum Displacement 0.632281 0.001800 NO RMS Displacement 0.157221 0.001200 NO Predicted change in Energy=-3.149602D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.461678 -0.603732 -0.955708 2 6 0 -2.283466 -1.480528 0.320805 3 6 0 -1.693000 -0.604805 1.353321 4 6 0 -0.747868 0.338931 0.893896 5 6 0 -1.438253 1.474014 0.154653 6 6 0 -2.666053 0.885144 -0.588264 7 1 0 -1.563567 -0.697417 -1.593403 8 1 0 -3.266582 -1.865019 0.660930 9 1 0 -1.733727 2.308586 0.812593 10 1 0 -2.870557 1.479827 -1.494112 11 6 0 2.757629 0.951988 -0.516903 12 6 0 1.356212 1.311236 0.006277 13 6 0 0.595253 0.104296 0.558317 14 6 0 1.382944 -0.981587 0.875673 15 6 0 2.292096 -1.533191 -0.158852 16 6 0 2.774515 -0.445141 -1.145254 17 1 0 3.096044 1.696693 -1.259716 18 1 0 1.450608 2.037993 0.838332 19 1 0 3.130445 -2.086338 0.304949 20 1 0 2.087705 -0.436959 -2.016232 21 1 0 -1.685825 -2.384786 0.093078 22 1 0 -3.315002 -0.976661 -1.544296 23 1 0 -3.562805 0.974309 0.053761 24 1 0 -0.724344 1.906111 -0.577221 25 1 0 0.752561 1.818886 -0.773107 26 1 0 3.480718 1.000256 0.320287 27 1 0 3.775713 -0.692465 -1.534744 28 1 0 1.732315 -2.288796 -0.757166 29 1 0 1.329421 -1.439761 1.849246 30 1 0 -1.980777 -0.660978 2.382980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558851 0.000000 3 C 2.433615 1.477035 0.000000 4 C 2.691986 2.448862 1.412439 0.000000 5 C 2.568526 3.077550 2.413128 1.520369 0.000000 6 C 1.547106 2.563042 2.633730 2.484870 1.551189 7 H 1.105457 2.189911 2.951020 2.815322 2.790433 8 H 2.202779 1.109070 2.131597 3.354935 3.840344 9 H 3.484021 3.860241 2.963426 2.204102 1.103042 10 H 2.190498 3.521691 3.720243 3.392643 2.184022 11 C 5.463880 5.659641 5.072420 3.828146 4.281230 12 C 4.378219 4.597840 3.844924 2.482015 2.803132 13 C 3.484021 3.294708 2.524076 1.404152 2.484797 14 C 4.275260 3.741575 3.135530 2.506883 3.809068 15 C 4.908894 4.600936 4.362289 3.722164 4.801778 16 C 5.242022 5.366985 5.121237 4.144887 4.808361 17 H 6.022677 6.444525 5.921132 4.610555 4.754984 18 H 5.050076 5.156659 4.139066 2.779064 3.021756 19 H 5.921082 5.447723 5.153606 4.611952 5.794109 20 H 4.674335 5.065364 5.067128 4.136583 4.560366 21 H 2.207726 1.107572 2.180963 2.989935 3.867224 22 H 1.101669 2.190103 3.341460 3.777001 3.523410 23 H 2.172953 2.781052 2.771033 3.005561 2.184858 24 H 3.075857 3.834924 3.312097 2.149602 1.109961 25 H 4.029113 4.615218 4.046819 2.687090 2.404026 26 H 6.285937 6.275357 5.514593 4.318254 4.944507 27 H 6.264838 6.385746 6.185097 5.236874 5.893482 28 H 4.524205 4.235777 4.361509 3.972689 5.004263 29 H 4.789482 3.923104 3.174606 2.896821 4.361393 30 H 3.373630 2.239609 1.070592 2.176524 3.133363 6 7 8 9 10 6 C 0.000000 7 H 2.174921 0.000000 8 H 3.079694 3.057053 0.000000 9 H 2.204046 3.854067 4.448778 0.000000 10 H 1.102738 2.541353 3.998630 2.701872 0.000000 11 C 5.424564 4.748909 6.753810 4.876495 5.736727 12 C 4.088234 3.888288 5.646893 3.345531 4.488337 13 C 3.544078 3.151690 4.336185 3.216784 4.256335 14 C 4.692779 3.854740 4.737580 4.532423 5.455888 15 C 5.533172 4.197928 5.628593 5.648913 6.124883 16 C 5.628471 4.368460 6.463220 5.633865 5.974450 17 H 5.857578 5.249294 7.540403 5.291083 5.975140 18 H 4.506788 4.741420 6.125101 3.195915 4.942096 19 H 6.574719 5.250390 6.410746 6.575198 7.208757 20 H 5.136659 3.684890 6.154262 5.490320 5.341445 21 H 3.481022 2.388803 1.758240 4.748446 4.342580 22 H 2.191221 1.774236 2.377929 4.341452 2.496875 23 H 1.106485 3.082981 2.918593 2.387812 1.769369 24 H 2.193794 2.918096 4.713535 1.764207 2.372475 25 H 3.548657 3.516976 5.637475 2.989294 3.709689 26 H 6.214620 5.655892 7.338385 5.398567 6.622742 27 H 6.699330 5.339605 7.469256 6.698524 6.992382 28 H 5.426607 3.754280 5.213401 5.967705 5.994333 29 H 5.225940 4.557663 4.766150 4.950518 6.110798 30 H 3.418828 3.998377 2.463425 3.368303 4.517366 11 12 13 14 15 11 C 0.000000 12 C 1.538423 0.000000 13 C 2.559405 1.529873 0.000000 14 C 2.750953 2.452265 1.378519 0.000000 15 C 2.553632 2.998985 2.464746 1.483600 0.000000 16 C 1.532019 2.534259 2.820146 2.511652 1.545823 17 H 1.104935 2.185939 3.477776 3.829854 3.505764 18 H 2.173562 1.108784 2.132891 3.020569 3.802083 19 H 3.169520 3.844557 3.360100 2.144751 1.106305 20 H 2.150805 2.771608 3.024677 3.025958 2.166416 21 H 5.590208 4.787704 3.408122 3.463924 4.075849 22 H 6.453842 5.427614 4.569414 5.284598 5.802477 23 H 6.346183 4.930771 4.277960 5.381589 6.372804 24 H 3.610834 2.241218 2.505458 3.858804 4.593772 25 H 2.199421 1.108847 2.176523 3.310364 3.739505 26 H 1.107282 2.169985 3.030728 2.938845 2.839146 27 H 2.185571 3.499078 3.889866 3.408672 2.191122 28 H 3.407591 3.699260 2.958089 2.120617 1.114573 29 H 3.654984 3.311380 2.142338 1.077326 2.228886 30 H 5.784763 4.546850 3.248226 3.699917 5.047684 16 17 18 19 20 16 C 0.000000 17 H 2.168856 0.000000 18 H 3.442862 2.688076 0.000000 19 H 2.218852 4.093981 4.485137 0.000000 20 H 1.109224 2.478212 3.831425 3.032431 0.000000 21 H 5.018997 6.430770 5.472987 4.830157 4.741598 22 H 6.125681 6.951929 6.121772 6.796682 5.450068 23 H 6.604098 6.825491 5.184716 7.364119 6.181004 24 H 4.253594 3.886517 2.598384 5.619366 3.932982 25 H 3.058204 2.396587 1.769750 4.697585 2.901173 26 H 2.176168 1.769013 2.338079 3.106443 3.076587 27 H 1.102391 2.499133 4.300349 2.396607 1.773833 28 H 2.153104 4.242220 4.620181 1.767441 2.267343 29 H 3.470533 4.756464 3.623728 2.458984 4.064791 30 H 5.925186 6.678470 4.630852 5.698636 5.996315 21 22 23 24 25 21 H 0.000000 22 H 2.705186 0.000000 23 H 3.848132 2.534064 0.000000 24 H 4.448095 3.994636 3.053400 0.000000 25 H 4.936280 4.995487 4.474305 1.492390 0.000000 26 H 6.180882 7.318926 7.048611 4.394159 3.050984 27 H 5.944927 7.096415 7.691250 5.283934 4.003301 28 H 3.523607 5.274152 6.272459 4.864647 4.222939 29 H 3.615094 5.770724 5.743289 4.615252 4.222355 30 H 2.881347 4.159724 3.256107 4.114774 4.856104 26 27 28 29 30 26 H 0.000000 27 H 2.528530 0.000000 28 H 3.877587 2.707097 0.000000 29 H 3.594368 4.241955 2.770662 0.000000 30 H 6.069788 6.963241 5.128095 3.442207 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.366306 -0.355920 1.240258 2 6 0 2.282088 -1.456385 0.139395 3 6 0 1.781956 -0.792360 -1.081495 4 6 0 0.811281 0.214097 -0.881950 5 6 0 1.450496 1.471643 -0.314937 6 6 0 2.611112 1.039754 0.619209 7 1 0 1.420012 -0.335161 1.811338 8 1 0 3.285782 -1.890919 -0.044489 9 1 0 1.803673 2.170970 -1.091409 10 1 0 2.748445 1.794164 1.411695 11 6 0 -2.789365 1.055780 0.108822 12 6 0 -1.348206 1.320638 -0.359855 13 6 0 -0.555970 0.037102 -0.615607 14 6 0 -1.325025 -1.094152 -0.786301 15 6 0 -2.317319 -1.449416 0.257829 16 6 0 -2.867079 -0.199885 0.983091 17 1 0 -3.179176 1.923565 0.670851 18 1 0 -1.370833 1.878984 -1.317529 19 1 0 -3.120996 -2.084901 -0.159513 20 1 0 -2.250981 -0.024957 1.888741 21 1 0 1.661020 -2.306360 0.483681 22 1 0 3.167540 -0.606920 1.953488 23 1 0 3.556355 1.013739 0.044623 24 1 0 0.684685 2.027747 0.264974 25 1 0 -0.803723 1.968652 0.356496 26 1 0 -3.443828 0.942365 -0.777117 27 1 0 -3.897831 -0.377009 1.331579 28 1 0 -1.812587 -2.076537 1.028697 29 1 0 -1.198695 -1.725336 -1.650176 30 1 0 2.149495 -1.037473 -2.056688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7018895 0.6309857 0.5639788 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.8815779566 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999198 -0.038647 0.010393 -0.001127 Ang= -4.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.129418864398 A.U. after 19 cycles NFock= 18 Conv=0.55D-08 -V/T= 1.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001667012 0.000710596 0.002084511 2 6 0.005624176 -0.011040493 -0.003628045 3 6 0.019399741 -0.012630319 0.010759062 4 6 -0.012919492 0.010476638 -0.006646602 5 6 -0.009103151 0.007631899 0.020743419 6 6 0.000845022 -0.001772649 -0.000672005 7 1 0.000073167 -0.000590622 -0.000002366 8 1 0.000704023 0.000769287 0.000820941 9 1 -0.001959869 -0.000567045 0.000227355 10 1 0.000494550 -0.000530993 -0.000478073 11 6 -0.000546287 0.000658165 0.001466394 12 6 0.006091425 -0.009321776 -0.010129690 13 6 0.025739362 0.004679828 -0.002034241 14 6 -0.022669909 0.000662186 0.000319007 15 6 0.013950555 0.005734105 0.000384489 16 6 -0.001634994 -0.002419138 -0.000714680 17 1 -0.000498751 0.000742239 0.000510820 18 1 -0.000432598 -0.000287137 0.000537951 19 1 0.002092677 0.002327317 -0.001742115 20 1 0.001158948 -0.000605991 -0.001145842 21 1 0.000773863 0.000793081 -0.001650119 22 1 -0.000323958 0.000501158 0.000015804 23 1 0.000154252 0.000503418 0.000113746 24 1 -0.003593330 0.003088940 -0.003464502 25 1 0.003808573 0.001175624 -0.004398546 26 1 0.000398050 -0.000904247 -0.000248332 27 1 0.000368366 0.000311984 0.000807834 28 1 -0.001334063 -0.001477080 0.003639882 29 1 -0.007739191 -0.011222497 -0.003578407 30 1 -0.017254144 0.012603521 -0.001897650 ------------------------------------------------------------------- Cartesian Forces: Max 0.025739362 RMS 0.006805621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036293348 RMS 0.006382676 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 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04512 -0.00379 0.00109 0.00143 0.00265 Eigenvalues --- 0.00357 0.00590 0.01089 0.01582 0.02438 Eigenvalues --- 0.02563 0.02732 0.03064 0.03067 0.03147 Eigenvalues --- 0.03154 0.03190 0.03248 0.03339 0.03375 Eigenvalues --- 0.03459 0.03724 0.04002 0.04082 0.04511 Eigenvalues --- 0.04616 0.05303 0.05750 0.06092 0.06603 Eigenvalues --- 0.06676 0.06773 0.06822 0.06852 0.07266 Eigenvalues --- 0.07341 0.07412 0.07467 0.07697 0.07895 Eigenvalues --- 0.08653 0.08924 0.09423 0.09522 0.09752 Eigenvalues --- 0.09819 0.12479 0.12906 0.14978 0.15764 Eigenvalues --- 0.16632 0.17011 0.21890 0.23722 0.24452 Eigenvalues --- 0.24504 0.24584 0.25148 0.25240 0.25398 Eigenvalues --- 0.25402 0.25436 0.25436 0.25453 0.25464 Eigenvalues --- 0.26097 0.26106 0.26982 0.27072 0.27440 Eigenvalues --- 0.27511 0.31326 0.31447 0.34228 0.34427 Eigenvalues --- 0.34487 0.34702 0.37727 0.39057 0.42391 Eigenvalues --- 0.43121 0.43430 0.53828 0.57853 Eigenvectors required to have negative eigenvalues: D75 D37 D79 D81 D80 1 0.35831 -0.34303 -0.28411 -0.25374 -0.23192 D68 D35 D70 A18 D74 1 0.21448 -0.20823 0.20192 0.18867 0.18655 RFO step: Lambda0=1.996925289D-02 Lambda=-3.69025064D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09731889 RMS(Int)= 0.02565115 Iteration 2 RMS(Cart)= 0.04276731 RMS(Int)= 0.00259358 Iteration 3 RMS(Cart)= 0.00242198 RMS(Int)= 0.00247755 Iteration 4 RMS(Cart)= 0.00000288 RMS(Int)= 0.00247755 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00247755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94580 -0.00089 0.00000 0.00075 -0.00064 2.94516 R2 2.92361 0.00445 0.00000 0.00418 0.00340 2.92701 R3 2.08901 0.00011 0.00000 -0.00045 -0.00045 2.08856 R4 2.08185 0.00007 0.00000 0.00062 0.00062 2.08248 R5 2.79119 0.00133 0.00000 0.00601 0.00631 2.79750 R6 2.09584 -0.00064 0.00000 -0.00017 -0.00017 2.09567 R7 2.09301 0.00011 0.00000 -0.01018 -0.01018 2.08283 R8 2.66912 0.00227 0.00000 -0.03039 -0.02882 2.64030 R9 2.02313 0.00215 0.00000 0.00045 0.00045 2.02358 R10 2.87308 0.00197 0.00000 -0.01389 -0.01287 2.86021 R11 2.65346 0.02350 0.00000 0.08129 0.08129 2.73475 R12 2.93132 0.00161 0.00000 0.00620 0.00568 2.93700 R13 2.08445 0.00023 0.00000 0.00174 0.00174 2.08619 R14 2.09752 0.00118 0.00000 -0.00342 -0.00342 2.09410 R15 2.08387 0.00001 0.00000 -0.00068 -0.00068 2.08319 R16 2.09095 -0.00002 0.00000 0.00122 0.00122 2.09218 R17 2.90720 -0.00021 0.00000 -0.00227 -0.00317 2.90403 R18 2.89510 -0.00249 0.00000 0.00367 0.00159 2.89668 R19 2.08802 0.00000 0.00000 0.00016 0.00016 2.08818 R20 2.09246 0.00003 0.00000 0.00009 0.00009 2.09255 R21 2.89104 0.00479 0.00000 -0.01404 -0.01225 2.87879 R22 2.09530 0.00018 0.00000 0.00135 0.00135 2.09665 R23 2.09542 0.00156 0.00000 0.00447 0.00447 2.09989 R24 2.60502 -0.00423 0.00000 -0.03921 -0.03692 2.56811 R25 2.80360 0.00707 0.00000 0.00186 0.00286 2.80646 R26 2.03585 0.00192 0.00000 0.00570 0.00570 2.04155 R27 2.92118 -0.00250 0.00000 -0.00722 -0.00901 2.91218 R28 2.09061 -0.00031 0.00000 -0.00044 -0.00044 2.09018 R29 2.10624 -0.00028 0.00000 -0.00936 -0.00936 2.09688 R30 2.09613 0.00018 0.00000 -0.00015 -0.00015 2.09598 R31 2.08322 -0.00002 0.00000 0.00141 0.00141 2.08463 A1 1.94111 -0.00036 0.00000 -0.00930 -0.01073 1.93038 A2 1.90904 0.00159 0.00000 0.00672 0.00707 1.91611 A3 1.91309 -0.00140 0.00000 0.00005 0.00053 1.91363 A4 1.90275 0.00024 0.00000 0.01023 0.01087 1.91362 A5 1.92873 0.00000 0.00000 -0.00269 -0.00249 1.92624 A6 1.86753 -0.00003 0.00000 -0.00462 -0.00484 1.86269 A7 1.85945 -0.00501 0.00000 -0.00804 -0.00794 1.85150 A8 1.92281 -0.00289 0.00000 -0.00602 -0.00670 1.91611 A9 1.93107 0.00505 0.00000 0.01020 0.01064 1.94171 A10 1.92360 0.00034 0.00000 -0.00955 -0.00947 1.91413 A11 1.99553 0.00253 0.00000 0.01584 0.01556 2.01108 A12 1.83209 -0.00005 0.00000 -0.00290 -0.00281 1.82928 A13 2.02225 -0.00003 0.00000 -0.01291 -0.01187 2.01038 A14 2.13383 -0.00201 0.00000 -0.01370 -0.01691 2.11692 A15 2.12676 0.00196 0.00000 0.02380 0.02039 2.14715 A16 1.93172 -0.00238 0.00000 0.01797 0.01240 1.94412 A17 2.22201 -0.03261 0.00000 -0.07763 -0.08278 2.13923 A18 2.02963 0.03629 0.00000 -0.02680 -0.03594 1.99370 A19 1.88480 -0.00576 0.00000 -0.03738 -0.03520 1.84960 A20 1.97848 0.00181 0.00000 0.01027 0.00871 1.98719 A21 1.89566 0.00564 0.00000 0.03199 0.03170 1.92736 A22 1.94000 0.00480 0.00000 -0.00790 -0.00802 1.93198 A23 1.91887 -0.00608 0.00000 0.01304 0.01213 1.93099 A24 1.84528 -0.00046 0.00000 -0.00715 -0.00701 1.83826 A25 1.95468 0.00220 0.00000 0.01582 0.01548 1.97016 A26 1.92664 -0.00056 0.00000 0.00562 0.00544 1.93208 A27 1.89908 -0.00078 0.00000 -0.01309 -0.01267 1.88641 A28 1.91292 -0.00235 0.00000 -0.00617 -0.00608 1.90684 A29 1.91028 0.00093 0.00000 -0.00707 -0.00702 1.90327 A30 1.85759 0.00050 0.00000 0.00410 0.00404 1.86163 A31 1.94172 0.00301 0.00000 0.00625 0.00650 1.94823 A32 1.92862 -0.00072 0.00000 0.00198 0.00200 1.93062 A33 1.90453 -0.00117 0.00000 -0.00440 -0.00457 1.89996 A34 1.91297 0.00003 0.00000 -0.00480 -0.00478 1.90818 A35 1.92054 -0.00185 0.00000 -0.00042 -0.00060 1.91994 A36 1.85344 0.00054 0.00000 0.00113 0.00117 1.85462 A37 1.97316 0.00167 0.00000 0.00234 0.00685 1.98001 A38 1.90785 -0.00320 0.00000 0.00309 0.00180 1.90965 A39 1.94313 -0.00158 0.00000 0.00134 0.00017 1.94330 A40 1.86362 -0.00140 0.00000 -0.00996 -0.01121 1.85242 A41 1.92199 0.00321 0.00000 -0.00009 -0.00175 1.92025 A42 1.84806 0.00118 0.00000 0.00289 0.00346 1.85152 A43 2.01550 0.03588 0.00000 -0.01979 -0.03815 1.97735 A44 2.24360 -0.03454 0.00000 -0.03517 -0.05100 2.19260 A45 2.00457 -0.00124 0.00000 -0.00146 -0.00964 1.99493 A46 2.07430 0.00226 0.00000 0.03555 0.03807 2.11237 A47 2.11141 0.00213 0.00000 -0.00712 -0.01109 2.10032 A48 2.09726 -0.00436 0.00000 -0.02625 -0.03013 2.06713 A49 1.95466 0.00335 0.00000 -0.01310 -0.01172 1.94293 A50 1.93686 0.00052 0.00000 0.01109 0.01108 1.94794 A51 1.89505 -0.00328 0.00000 -0.00170 -0.00256 1.89250 A52 1.96379 -0.00082 0.00000 -0.00586 -0.00686 1.95693 A53 1.86645 -0.00078 0.00000 0.01189 0.01214 1.87859 A54 1.84074 0.00063 0.00000 -0.00140 -0.00122 1.83952 A55 1.95706 -0.00237 0.00000 -0.00190 -0.00456 1.95250 A56 1.88441 0.00123 0.00000 0.00866 0.00991 1.89432 A57 1.93855 0.00026 0.00000 -0.00559 -0.00524 1.93331 A58 1.88916 0.00010 0.00000 0.00185 0.00248 1.89164 A59 1.92940 0.00145 0.00000 0.00158 0.00253 1.93193 A60 1.86144 -0.00060 0.00000 -0.00432 -0.00472 1.85672 D1 -0.49398 0.00192 0.00000 -0.02197 -0.02225 -0.51623 D2 1.59241 -0.00222 0.00000 -0.04147 -0.04171 1.55070 D3 -2.67276 -0.00104 0.00000 -0.04259 -0.04292 -2.71568 D4 1.60869 0.00303 0.00000 -0.01072 -0.01092 1.59777 D5 -2.58810 -0.00111 0.00000 -0.03022 -0.03038 -2.61849 D6 -0.57009 0.00007 0.00000 -0.03134 -0.03159 -0.60168 D7 -2.63200 0.00311 0.00000 -0.01238 -0.01236 -2.64436 D8 -0.54561 -0.00103 0.00000 -0.03188 -0.03182 -0.57743 D9 1.47240 0.00016 0.00000 -0.03300 -0.03303 1.43938 D10 1.08354 0.00408 0.00000 0.00722 0.00717 1.09071 D11 -3.06300 0.00220 0.00000 0.01434 0.01425 -3.04875 D12 -1.03058 0.00203 0.00000 0.01481 0.01475 -1.01582 D13 -1.02284 0.00217 0.00000 -0.00198 -0.00193 -1.02476 D14 1.11380 0.00029 0.00000 0.00514 0.00516 1.11896 D15 -3.13696 0.00012 0.00000 0.00561 0.00566 -3.13130 D16 -3.07067 0.00206 0.00000 -0.00093 -0.00109 -3.07177 D17 -0.93403 0.00017 0.00000 0.00619 0.00599 -0.92804 D18 1.09839 0.00001 0.00000 0.00666 0.00649 1.10489 D19 -0.64391 -0.00673 0.00000 0.02428 0.02252 -0.62139 D20 2.46962 -0.01021 0.00000 -0.08715 -0.08703 2.38259 D21 -2.72978 -0.00049 0.00000 0.04150 0.04016 -2.68963 D22 0.38374 -0.00397 0.00000 -0.06993 -0.06939 0.31435 D23 1.49484 -0.00233 0.00000 0.04156 0.04034 1.53517 D24 -1.67482 -0.00580 0.00000 -0.06987 -0.06922 -1.74404 D25 1.29055 0.01201 0.00000 0.04271 0.04361 1.33417 D26 -1.36221 -0.00262 0.00000 0.24318 0.24169 -1.12053 D27 -1.82310 0.01555 0.00000 0.15430 0.15594 -1.66715 D28 1.80732 0.00091 0.00000 0.35478 0.35402 2.16134 D29 -0.59564 -0.00396 0.00000 -0.06297 -0.06276 -0.65840 D30 1.56178 -0.00081 0.00000 -0.09360 -0.09254 1.46925 D31 -2.67599 0.00341 0.00000 -0.07526 -0.07433 -2.75032 D32 2.11628 -0.01095 0.00000 -0.25673 -0.25926 1.85701 D33 -2.00948 -0.00781 0.00000 -0.28736 -0.28904 -2.29852 D34 0.03593 -0.00358 0.00000 -0.26902 -0.27083 -0.23490 D35 3.07858 0.00420 0.00000 0.16084 0.16140 -3.04321 D36 -0.28697 0.00584 0.00000 -0.15849 -0.15062 -0.43759 D37 0.44910 -0.00069 0.00000 0.36146 0.35359 0.80269 D38 -2.91646 0.00095 0.00000 0.04213 0.04158 -2.87488 D39 -0.48866 0.00040 0.00000 0.03270 0.03244 -0.45621 D40 -2.63309 0.00127 0.00000 0.01907 0.01914 -2.61395 D41 1.61898 0.00147 0.00000 0.02170 0.02169 1.64068 D42 -2.66919 -0.00106 0.00000 0.05112 0.05037 -2.61882 D43 1.46956 -0.00018 0.00000 0.03749 0.03707 1.50663 D44 -0.56155 0.00002 0.00000 0.04012 0.03962 -0.52193 D45 1.57691 0.00037 0.00000 0.05663 0.05642 1.63332 D46 -0.56753 0.00125 0.00000 0.04300 0.04312 -0.52441 D47 -2.59864 0.00145 0.00000 0.04563 0.04567 -2.55297 D48 0.59971 0.00146 0.00000 0.00029 0.00005 0.59976 D49 2.67293 -0.00140 0.00000 -0.00866 -0.00850 2.66443 D50 -1.57467 -0.00285 0.00000 -0.00244 -0.00305 -1.57772 D51 2.72886 0.00307 0.00000 -0.00018 -0.00019 2.72867 D52 -1.48110 0.00020 0.00000 -0.00913 -0.00874 -1.48984 D53 0.55448 -0.00124 0.00000 -0.00291 -0.00328 0.55120 D54 -1.52259 0.00262 0.00000 -0.00027 -0.00032 -1.52292 D55 0.55063 -0.00024 0.00000 -0.00922 -0.00887 0.54176 D56 2.58621 -0.00169 0.00000 -0.00300 -0.00342 2.58280 D57 -0.99029 0.00171 0.00000 0.00574 0.00580 -0.98449 D58 1.08931 0.00122 0.00000 0.01249 0.01255 1.10185 D59 3.12441 0.00137 0.00000 0.00930 0.00978 3.13419 D60 -3.12850 0.00058 0.00000 0.00236 0.00222 -3.12628 D61 -1.04890 0.00008 0.00000 0.00910 0.00896 -1.03994 D62 0.98621 0.00024 0.00000 0.00592 0.00619 0.99240 D63 1.12265 0.00097 0.00000 0.00403 0.00393 1.12659 D64 -3.08093 0.00048 0.00000 0.01078 0.01067 -3.07026 D65 -1.04582 0.00063 0.00000 0.00760 0.00790 -1.03792 D66 -3.00749 -0.00813 0.00000 -0.30067 -0.30172 2.97397 D67 0.32672 -0.00428 0.00000 -0.02192 -0.02145 0.30526 D68 1.17702 -0.00422 0.00000 -0.29923 -0.30051 0.87652 D69 -1.77196 -0.00037 0.00000 -0.02049 -0.02024 -1.79220 D70 -0.82165 -0.00646 0.00000 -0.29721 -0.29771 -1.11936 D71 2.51255 -0.00260 0.00000 -0.01847 -0.01744 2.49511 D72 2.41995 0.00411 0.00000 0.34619 0.34414 2.76409 D73 -0.69933 0.00319 0.00000 0.23363 0.23237 -0.46696 D74 -0.94444 0.00975 0.00000 0.02660 0.02633 -0.91811 D75 2.21947 0.00882 0.00000 -0.08597 -0.08544 2.13403 D76 0.52267 -0.00593 0.00000 -0.02156 -0.01967 0.50300 D77 2.73340 -0.00400 0.00000 -0.03081 -0.02923 2.70418 D78 -1.53433 -0.00487 0.00000 -0.02734 -0.02604 -1.56036 D79 -2.64105 -0.00493 0.00000 0.09031 0.09026 -2.55079 D80 -0.43032 -0.00300 0.00000 0.08106 0.08070 -0.34962 D81 1.58514 -0.00387 0.00000 0.08453 0.08389 1.66902 D82 0.45133 0.00168 0.00000 0.01058 0.01153 0.46286 D83 -1.62548 0.00152 0.00000 -0.00019 0.00043 -1.62506 D84 2.62488 0.00137 0.00000 0.00306 0.00326 2.62814 D85 -1.74475 -0.00106 0.00000 0.01086 0.01141 -1.73334 D86 2.46162 -0.00122 0.00000 0.00009 0.00030 2.46193 D87 0.42880 -0.00137 0.00000 0.00334 0.00314 0.43194 D88 2.52531 -0.00091 0.00000 0.00851 0.00927 2.53458 D89 0.44850 -0.00107 0.00000 -0.00226 -0.00184 0.44666 D90 -1.58432 -0.00121 0.00000 0.00099 0.00100 -1.58333 Item Value Threshold Converged? Maximum Force 0.036293 0.000450 NO RMS Force 0.006383 0.000300 NO Maximum Displacement 0.477841 0.001800 NO RMS Displacement 0.136501 0.001200 NO Predicted change in Energy=-1.984050D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386143 -0.659511 -0.879248 2 6 0 -2.204686 -1.455489 0.448324 3 6 0 -1.660852 -0.492771 1.432665 4 6 0 -0.773603 0.452666 0.912017 5 6 0 -1.506588 1.540425 0.156785 6 6 0 -2.675367 0.833330 -0.584493 7 1 0 -1.472706 -0.746361 -1.495363 8 1 0 -3.187642 -1.831624 0.797834 9 1 0 -1.887381 2.352240 0.800748 10 1 0 -2.897546 1.378592 -1.516458 11 6 0 2.798709 0.920527 -0.428958 12 6 0 1.358992 1.291628 -0.040251 13 6 0 0.504133 0.088823 0.338166 14 6 0 1.214495 -1.031371 0.633778 15 6 0 2.236333 -1.559965 -0.305368 16 6 0 2.858732 -0.430988 -1.149694 17 1 0 3.240275 1.699999 -1.075883 18 1 0 1.376146 1.950711 0.852106 19 1 0 3.003604 -2.157442 0.221622 20 1 0 2.290478 -0.350029 -2.098765 21 1 0 -1.596195 -2.360961 0.291256 22 1 0 -3.207786 -1.100679 -1.466338 23 1 0 -3.586905 0.889724 0.041336 24 1 0 -0.827409 2.034290 -0.566272 25 1 0 0.860582 1.874801 -0.844173 26 1 0 3.420037 0.889245 0.487094 27 1 0 3.896595 -0.679787 -1.428726 28 1 0 1.740136 -2.266543 -1.002356 29 1 0 1.104285 -1.509267 1.596384 30 1 0 -2.032050 -0.454105 2.436356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558511 0.000000 3 C 2.428743 1.480374 0.000000 4 C 2.654403 2.429828 1.397189 0.000000 5 C 2.585865 3.089957 2.405318 1.513560 0.000000 6 C 1.548905 2.554789 2.618532 2.449725 1.554194 7 H 1.105219 2.194671 2.945005 2.778829 2.821371 8 H 2.197466 1.108981 2.127587 3.325449 3.821989 9 H 3.484508 3.837145 2.923136 2.204827 1.103963 10 H 2.195776 3.517448 3.705231 3.356481 2.181902 11 C 5.438931 5.607944 5.034951 3.844284 4.388958 12 C 4.305450 4.526054 3.804342 2.481659 2.883102 13 C 3.224252 3.120054 2.494662 1.447168 2.486574 14 C 3.923280 3.450372 3.032479 2.496461 3.774381 15 C 4.744200 4.505731 4.398603 3.820003 4.882158 16 C 5.256813 5.407538 5.205674 4.269116 4.964814 17 H 6.104304 6.475176 5.926389 4.649601 4.906897 18 H 4.895474 4.958588 3.940941 2.620906 2.993654 19 H 5.701323 5.260268 5.098520 4.642909 5.832689 20 H 4.842911 5.283578 5.301356 4.370093 4.804064 21 H 2.211115 1.102185 2.190235 2.996415 3.904731 22 H 1.101999 2.190442 3.341673 3.740950 3.536104 23 H 2.165510 2.752489 2.748958 2.977210 2.182764 24 H 3.127966 3.886496 3.328124 2.165587 1.108151 25 H 4.118882 4.707148 4.140895 2.788768 2.591759 26 H 6.162569 6.093996 5.349720 4.237661 4.980439 27 H 6.306753 6.430447 6.253619 5.345304 6.052898 28 H 4.429886 4.280643 4.543382 4.168670 5.135936 29 H 4.362789 3.502887 2.950601 2.800714 4.264941 30 H 3.340779 2.232676 1.070831 2.174749 3.074200 6 7 8 9 10 6 C 0.000000 7 H 2.184378 0.000000 8 H 3.045527 3.062280 0.000000 9 H 2.201568 3.878842 4.381256 0.000000 10 H 1.102376 2.558523 3.968072 2.708850 0.000000 11 C 5.476980 4.707518 6.701922 5.051873 5.817199 12 C 4.096620 3.780115 5.579335 3.517260 4.506093 13 C 3.393348 2.822633 4.186719 3.325113 4.083449 14 C 4.482446 3.440280 4.477291 4.593293 5.228797 15 C 5.470884 3.979322 5.541693 5.790843 6.038093 16 C 5.704753 4.356639 6.504867 5.837480 6.045150 17 H 5.998950 5.326615 7.569762 5.499092 6.162001 18 H 4.441522 4.571736 5.927662 3.288537 4.919539 19 H 6.468791 4.997653 6.226533 6.677901 7.095635 20 H 5.324752 3.831804 6.371437 5.758814 5.499346 21 H 3.483539 2.411263 1.752006 4.749593 4.352654 22 H 2.191235 1.771126 2.379320 4.336565 2.499109 23 H 1.107133 3.083514 2.852620 2.367286 1.772267 24 H 2.203993 3.001939 4.730410 1.758800 2.370288 25 H 3.695271 3.569141 5.729039 3.238057 3.849898 26 H 6.189134 5.526687 7.152700 5.514292 6.645716 27 H 6.796539 5.370127 7.514700 6.900589 7.099646 28 H 5.411146 3.588365 5.264299 6.143552 5.921099 29 H 4.952752 4.096560 4.377469 4.949175 5.834738 30 H 3.346173 3.982047 2.432634 3.251417 4.442139 11 12 13 14 15 11 C 0.000000 12 C 1.536748 0.000000 13 C 2.558376 1.523392 0.000000 14 C 2.729294 2.423122 1.358983 0.000000 15 C 2.546445 2.995263 2.476521 1.485113 0.000000 16 C 1.532859 2.539191 2.833385 2.498950 1.541058 17 H 1.105020 2.185983 3.475902 3.806193 3.496993 18 H 2.173957 1.109497 2.119238 2.994430 3.795328 19 H 3.152638 3.830067 3.362536 2.153792 1.106075 20 H 2.158904 2.792881 3.053236 3.014757 2.164058 21 H 5.531913 4.710036 3.227232 3.128117 3.960533 22 H 6.421793 5.349049 4.295288 4.896108 5.585448 23 H 6.402984 4.962871 4.179252 5.205290 6.327028 24 H 3.795794 2.368247 2.525045 3.873986 4.730037 25 H 2.199859 1.111213 2.171335 3.279547 3.739067 26 H 1.107329 2.165158 3.027433 2.928258 2.833334 27 H 2.183093 3.500539 3.901470 3.401646 2.189319 28 H 3.406872 3.705604 2.978667 2.116338 1.109619 29 H 3.588451 3.253991 2.120657 1.080342 2.213766 30 H 5.782375 4.547563 3.336074 3.758002 5.192212 16 17 18 19 20 16 C 0.000000 17 H 2.166132 0.000000 18 H 3.446412 2.693505 0.000000 19 H 2.209556 4.076687 4.463525 0.000000 20 H 1.109145 2.480124 3.851889 3.026464 0.000000 21 H 5.064337 6.461571 5.266867 4.604826 4.986208 22 H 6.111579 7.040862 5.974831 6.522832 5.585190 23 H 6.686485 6.965279 5.139545 7.263094 6.376571 24 H 4.472763 4.113089 2.621915 5.733066 4.213636 25 H 3.066368 2.397329 1.774523 4.689077 2.927196 26 H 2.176500 1.769896 2.331830 3.086453 3.081942 27 H 1.103140 2.493719 4.298183 2.388418 1.771244 28 H 2.154583 4.241377 4.621337 1.762491 2.275525 29 H 3.432450 4.690719 3.549550 2.432594 4.050310 30 H 6.064655 6.691292 4.461926 5.758838 6.265971 21 22 23 24 25 21 H 0.000000 22 H 2.697160 0.000000 23 H 3.819992 2.525572 0.000000 24 H 4.543635 4.037864 3.048613 0.000000 25 H 5.026592 5.078601 4.640543 1.718132 0.000000 26 H 5.980366 7.190531 7.021107 4.523439 3.048672 27 H 5.996284 7.116937 7.786349 5.516000 4.010611 28 H 3.579589 5.104553 6.279227 5.027884 4.236670 29 H 3.117906 5.304825 5.493687 4.578789 4.179428 30 H 2.903020 4.126916 3.155879 4.081549 4.955097 26 27 28 29 30 26 H 0.000000 27 H 2.521772 0.000000 28 H 3.872922 2.711070 0.000000 29 H 3.513700 4.199562 2.780508 0.000000 30 H 5.943859 7.080863 5.416554 3.414017 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.247935 -0.529859 1.200858 2 6 0 2.201165 -1.474800 -0.037632 3 6 0 1.789898 -0.630760 -1.182169 4 6 0 0.868306 0.374576 -0.878680 5 6 0 1.532861 1.538844 -0.176036 6 6 0 2.597220 0.916362 0.770101 7 1 0 1.269647 -0.538332 1.715046 8 1 0 3.209661 -1.895297 -0.227261 9 1 0 1.999114 2.267263 -0.862148 10 1 0 2.723970 1.565711 1.651868 11 6 0 -2.822150 1.018162 -0.015632 12 6 0 -1.341011 1.332357 -0.278508 13 6 0 -0.472530 0.088296 -0.415543 14 6 0 -1.166789 -1.054462 -0.658329 15 6 0 -2.297551 -1.463111 0.213418 16 6 0 -2.988769 -0.239191 0.845158 17 1 0 -3.318328 1.870755 0.482324 18 1 0 -1.245212 1.882421 -1.237276 19 1 0 -3.012285 -2.113529 -0.324647 20 1 0 -2.529094 -0.051046 1.836874 21 1 0 1.561495 -2.351894 0.152994 22 1 0 2.989854 -0.904200 1.924617 23 1 0 3.574121 0.893462 0.249636 24 1 0 0.786548 2.118175 0.403092 25 1 0 -0.924729 2.002663 0.503920 26 1 0 -3.337296 0.883544 -0.986549 27 1 0 -4.055997 -0.447235 1.031329 28 1 0 -1.896425 -2.086162 1.039349 29 1 0 -0.958570 -1.642531 -1.540349 30 1 0 2.272010 -0.712244 -2.134853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7441349 0.6384921 0.5660756 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 414.1162648412 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999240 -0.036936 0.012221 0.002194 Ang= -4.47 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) = 0.116258275137 A.U. after 17 cycles NFock= 16 Conv=0.90D-08 -V/T= 1.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002982362 0.001346559 0.001339415 2 6 0.003697018 -0.013227526 -0.002752456 3 6 0.014536369 -0.001016913 0.012757871 4 6 -0.006309186 -0.008396130 -0.022704444 5 6 -0.003289872 0.013013042 0.018889950 6 6 -0.000465845 -0.000764519 -0.003050915 7 1 0.000337682 -0.000093449 0.000449383 8 1 0.000237730 0.000378897 0.000979559 9 1 -0.001350641 -0.001002987 0.000531711 10 1 0.000441443 -0.001088221 -0.000767374 11 6 0.000057884 0.000555707 0.000192166 12 6 -0.002608792 -0.001945148 -0.021861511 13 6 0.016571229 0.017663921 0.024806768 14 6 -0.009178132 -0.006091654 0.003896732 15 6 0.009691543 0.003774514 0.000233539 16 6 -0.000065511 -0.000666658 -0.002530741 17 1 -0.000706888 0.001014669 0.000676569 18 1 0.000273477 0.000568632 0.000065937 19 1 0.001344725 0.002346284 -0.000144744 20 1 0.001033759 0.000199814 -0.000629641 21 1 0.002158354 -0.000161297 -0.002043163 22 1 -0.000311687 0.000508899 0.000022940 23 1 -0.000109667 0.001244805 -0.000227850 24 1 -0.001295998 0.000702744 -0.001371960 25 1 0.003100216 0.000185863 -0.001119325 26 1 0.000719832 -0.000981813 -0.000375566 27 1 0.000176492 0.000089277 0.000811991 28 1 -0.001761409 -0.002963500 0.001123972 29 1 -0.010851224 -0.013898260 -0.005035996 30 1 -0.013090536 0.008704449 -0.002162813 ------------------------------------------------------------------- Cartesian Forces: Max 0.024806768 RMS 0.006949268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018426679 RMS 0.004006492 Search for a saddle point. Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03087 0.00081 0.00122 0.00262 0.00286 Eigenvalues --- 0.00436 0.00764 0.01159 0.01586 0.02369 Eigenvalues --- 0.02578 0.02744 0.03064 0.03067 0.03145 Eigenvalues --- 0.03153 0.03187 0.03247 0.03337 0.03368 Eigenvalues --- 0.03450 0.03690 0.03990 0.04073 0.04486 Eigenvalues --- 0.04613 0.05255 0.05756 0.06061 0.06601 Eigenvalues --- 0.06671 0.06789 0.06827 0.06847 0.07270 Eigenvalues --- 0.07327 0.07409 0.07476 0.07856 0.08185 Eigenvalues --- 0.08572 0.08978 0.09370 0.09458 0.09657 Eigenvalues --- 0.09775 0.11498 0.12712 0.14936 0.15562 Eigenvalues --- 0.16552 0.16956 0.20711 0.23716 0.24438 Eigenvalues --- 0.24493 0.24528 0.25111 0.25236 0.25397 Eigenvalues --- 0.25401 0.25435 0.25436 0.25453 0.25462 Eigenvalues --- 0.26050 0.26094 0.26979 0.27059 0.27438 Eigenvalues --- 0.27503 0.31307 0.31440 0.34223 0.34404 Eigenvalues --- 0.34477 0.34691 0.37707 0.39085 0.42082 Eigenvalues --- 0.42898 0.43189 0.53373 0.57882 Eigenvectors required to have negative eigenvalues: D75 D79 D81 D80 D74 1 -0.40498 0.31939 0.28980 0.26544 -0.22211 D37 D35 D25 A43 A18 1 0.21708 0.20010 -0.19991 -0.15352 -0.14683 RFO step: Lambda0=2.421044699D-02 Lambda=-1.71336470D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14643993 RMS(Int)= 0.01094980 Iteration 2 RMS(Cart)= 0.01969091 RMS(Int)= 0.00267661 Iteration 3 RMS(Cart)= 0.00024801 RMS(Int)= 0.00267373 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00267373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94516 0.00201 0.00000 0.00994 0.00962 2.95478 R2 2.92701 0.00430 0.00000 0.00733 0.00646 2.93346 R3 2.08856 0.00004 0.00000 0.00296 0.00296 2.09152 R4 2.08248 0.00002 0.00000 -0.00133 -0.00133 2.08114 R5 2.79750 0.00490 0.00000 0.00879 0.00996 2.80746 R6 2.09567 -0.00003 0.00000 0.00019 0.00019 2.09586 R7 2.08283 0.00162 0.00000 -0.00609 -0.00609 2.07674 R8 2.64030 0.00014 0.00000 0.01528 0.01659 2.65690 R9 2.02358 0.00282 0.00000 0.00674 0.00674 2.03032 R10 2.86021 0.00122 0.00000 -0.02030 -0.02005 2.84016 R11 2.73475 0.00688 0.00000 -0.06881 -0.06881 2.66594 R12 2.93700 0.00382 0.00000 0.00678 0.00543 2.94243 R13 2.08619 0.00004 0.00000 -0.00391 -0.00391 2.08228 R14 2.09410 0.00041 0.00000 -0.00268 -0.00268 2.09142 R15 2.08319 0.00002 0.00000 -0.00218 -0.00218 2.08101 R16 2.09218 0.00002 0.00000 0.00029 0.00029 2.09246 R17 2.90403 0.00144 0.00000 0.00708 0.00605 2.91009 R18 2.89668 -0.00169 0.00000 0.01909 0.01643 2.91312 R19 2.08818 0.00004 0.00000 0.00142 0.00142 2.08960 R20 2.09255 0.00012 0.00000 -0.00499 -0.00499 2.08755 R21 2.87879 0.00656 0.00000 -0.02008 -0.01775 2.86105 R22 2.09665 0.00040 0.00000 -0.00152 -0.00152 2.09512 R23 2.09989 -0.00048 0.00000 -0.01341 -0.01341 2.08647 R24 2.56811 0.00685 0.00000 0.04877 0.05150 2.61960 R25 2.80646 0.00717 0.00000 0.00058 0.00179 2.80825 R26 2.04155 0.00277 0.00000 -0.00899 -0.00899 2.03256 R27 2.91218 0.00187 0.00000 0.01515 0.01293 2.92511 R28 2.09018 -0.00040 0.00000 -0.00209 -0.00209 2.08809 R29 2.09688 0.00197 0.00000 -0.00606 -0.00606 2.09082 R30 2.09598 0.00002 0.00000 0.00254 0.00254 2.09852 R31 2.08463 -0.00006 0.00000 -0.00121 -0.00121 2.08342 A1 1.93038 0.00227 0.00000 0.03555 0.03453 1.96490 A2 1.91611 -0.00004 0.00000 -0.02133 -0.02102 1.89510 A3 1.91363 -0.00132 0.00000 -0.00194 -0.00179 1.91183 A4 1.91362 -0.00097 0.00000 -0.01699 -0.01616 1.89746 A5 1.92624 -0.00059 0.00000 0.00010 -0.00017 1.92607 A6 1.86269 0.00058 0.00000 0.00304 0.00280 1.86550 A7 1.85150 -0.00540 0.00000 0.00900 0.01077 1.86227 A8 1.91611 -0.00131 0.00000 0.01468 0.01370 1.92981 A9 1.94171 0.00369 0.00000 -0.02180 -0.02184 1.91987 A10 1.91413 0.00048 0.00000 -0.00753 -0.00782 1.90630 A11 2.01108 0.00253 0.00000 0.00931 0.00845 2.01953 A12 1.82928 0.00001 0.00000 -0.00315 -0.00282 1.82646 A13 2.01038 -0.00101 0.00000 -0.02624 -0.03219 1.97819 A14 2.11692 -0.00097 0.00000 0.00130 -0.00920 2.10772 A15 2.14715 0.00169 0.00000 -0.00542 -0.01561 2.13154 A16 1.94412 0.00055 0.00000 0.11144 0.11239 2.05652 A17 2.13923 -0.01487 0.00000 -0.02261 -0.02785 2.11139 A18 1.99370 0.01756 0.00000 -0.00699 -0.01101 1.98269 A19 1.84960 -0.00472 0.00000 -0.02841 -0.02874 1.82086 A20 1.98719 0.00198 0.00000 0.01369 0.01401 2.00120 A21 1.92736 0.00212 0.00000 -0.05259 -0.05188 1.87548 A22 1.93198 0.00358 0.00000 0.00582 0.00575 1.93773 A23 1.93099 -0.00281 0.00000 0.04328 0.04220 1.97319 A24 1.83826 -0.00014 0.00000 0.02011 0.01943 1.85769 A25 1.97016 0.00034 0.00000 -0.01287 -0.01435 1.95581 A26 1.93208 -0.00043 0.00000 0.00016 0.00068 1.93276 A27 1.88641 0.00013 0.00000 0.00493 0.00519 1.89161 A28 1.90684 -0.00056 0.00000 0.01714 0.01777 1.92461 A29 1.90327 0.00048 0.00000 -0.00998 -0.00973 1.89354 A30 1.86163 0.00005 0.00000 0.00093 0.00075 1.86238 A31 1.94823 0.00115 0.00000 -0.01016 -0.01182 1.93640 A32 1.93062 -0.00055 0.00000 0.00215 0.00226 1.93288 A33 1.89996 -0.00024 0.00000 0.00862 0.00900 1.90896 A34 1.90818 0.00028 0.00000 -0.02441 -0.02418 1.88401 A35 1.91994 -0.00089 0.00000 0.02348 0.02417 1.94411 A36 1.85462 0.00019 0.00000 0.00140 0.00132 1.85593 A37 1.98001 -0.00016 0.00000 -0.04195 -0.03725 1.94276 A38 1.90965 -0.00260 0.00000 0.04150 0.04045 1.95010 A39 1.94330 -0.00005 0.00000 0.00528 0.00344 1.94674 A40 1.85242 -0.00039 0.00000 -0.00773 -0.00880 1.84362 A41 1.92025 0.00272 0.00000 0.01036 0.00883 1.92907 A42 1.85152 0.00044 0.00000 -0.00509 -0.00479 1.84673 A43 1.97735 0.01678 0.00000 -0.09406 -0.10526 1.87209 A44 2.19260 -0.01843 0.00000 -0.08606 -0.09371 2.09889 A45 1.99493 0.00489 0.00000 0.06870 0.06003 2.05496 A46 2.11237 -0.00483 0.00000 -0.07379 -0.07357 2.03880 A47 2.10032 0.00540 0.00000 0.02873 0.01938 2.11970 A48 2.06713 -0.00046 0.00000 0.02971 0.02072 2.08784 A49 1.94293 0.00426 0.00000 -0.01280 -0.01102 1.93191 A50 1.94794 -0.00220 0.00000 -0.00793 -0.00852 1.93942 A51 1.89250 -0.00127 0.00000 0.03038 0.02983 1.92232 A52 1.95693 0.00135 0.00000 0.00450 0.00357 1.96050 A53 1.87859 -0.00331 0.00000 -0.01248 -0.01257 1.86602 A54 1.83952 0.00077 0.00000 0.00018 0.00041 1.83993 A55 1.95250 0.00196 0.00000 0.04489 0.04221 1.99471 A56 1.89432 -0.00159 0.00000 -0.02300 -0.02200 1.87233 A57 1.93331 0.00010 0.00000 -0.00356 -0.00295 1.93036 A58 1.89164 -0.00069 0.00000 -0.01612 -0.01515 1.87649 A59 1.93193 -0.00017 0.00000 -0.00975 -0.00914 1.92279 A60 1.85672 0.00023 0.00000 0.00467 0.00408 1.86080 D1 -0.51623 0.00192 0.00000 -0.01181 -0.01230 -0.52852 D2 1.55070 -0.00125 0.00000 -0.00797 -0.00807 1.54263 D3 -2.71568 0.00012 0.00000 -0.01571 -0.01619 -2.73186 D4 1.59777 0.00215 0.00000 -0.02402 -0.02445 1.57332 D5 -2.61849 -0.00102 0.00000 -0.02018 -0.02022 -2.63871 D6 -0.60168 0.00036 0.00000 -0.02793 -0.02834 -0.63002 D7 -2.64436 0.00205 0.00000 -0.03391 -0.03414 -2.67850 D8 -0.57743 -0.00112 0.00000 -0.03008 -0.02991 -0.60734 D9 1.43938 0.00026 0.00000 -0.03782 -0.03803 1.40135 D10 1.09071 0.00181 0.00000 0.01439 0.01409 1.10479 D11 -3.04875 0.00101 0.00000 0.02756 0.02734 -3.02141 D12 -1.01582 0.00091 0.00000 0.03165 0.03167 -0.98415 D13 -1.02476 0.00103 0.00000 0.02922 0.02908 -0.99569 D14 1.11896 0.00023 0.00000 0.04239 0.04233 1.16129 D15 -3.13130 0.00013 0.00000 0.04648 0.04666 -3.08463 D16 -3.07177 0.00127 0.00000 0.03568 0.03538 -3.03638 D17 -0.92804 0.00046 0.00000 0.04884 0.04864 -0.87940 D18 1.10489 0.00036 0.00000 0.05294 0.05297 1.15786 D19 -0.62139 -0.00491 0.00000 0.08295 0.08120 -0.54018 D20 2.38259 -0.00697 0.00000 -0.15505 -0.15500 2.22759 D21 -2.68963 -0.00056 0.00000 0.06444 0.06301 -2.62662 D22 0.31435 -0.00263 0.00000 -0.17357 -0.17320 0.14115 D23 1.53517 -0.00257 0.00000 0.06784 0.06681 1.60198 D24 -1.74404 -0.00464 0.00000 -0.17017 -0.16940 -1.91343 D25 1.33417 0.01005 0.00000 -0.07620 -0.07402 1.26014 D26 -1.12053 -0.00217 0.00000 -0.19730 -0.19642 -1.31695 D27 -1.66715 0.01240 0.00000 0.16586 0.16529 -1.50187 D28 2.16134 0.00017 0.00000 0.04476 0.04289 2.20423 D29 -0.65840 -0.00434 0.00000 0.03831 0.03691 -0.62149 D30 1.46925 -0.00194 0.00000 0.03414 0.03241 1.50166 D31 -2.75032 0.00067 0.00000 0.03195 0.02977 -2.72055 D32 1.85701 -0.00615 0.00000 0.13694 0.13883 1.99584 D33 -2.29852 -0.00375 0.00000 0.13276 0.13433 -2.16419 D34 -0.23490 -0.00113 0.00000 0.13058 0.13169 -0.10321 D35 -3.04321 -0.00036 0.00000 0.20491 0.19373 -2.84947 D36 -0.43759 0.00926 0.00000 -0.00741 0.00033 -0.43726 D37 0.80269 -0.00649 0.00000 0.03969 0.03194 0.83464 D38 -2.87488 0.00313 0.00000 -0.17263 -0.16145 -3.03633 D39 -0.45621 0.00142 0.00000 -0.03414 -0.03377 -0.48998 D40 -2.61395 0.00215 0.00000 -0.03800 -0.03758 -2.65153 D41 1.64068 0.00213 0.00000 -0.04308 -0.04284 1.59784 D42 -2.61882 -0.00009 0.00000 -0.03601 -0.03574 -2.65457 D43 1.50663 0.00064 0.00000 -0.03987 -0.03956 1.46707 D44 -0.52193 0.00062 0.00000 -0.04495 -0.04482 -0.56675 D45 1.63332 -0.00039 0.00000 -0.09061 -0.09110 1.54222 D46 -0.52441 0.00035 0.00000 -0.09447 -0.09491 -0.61932 D47 -2.55297 0.00033 0.00000 -0.09955 -0.10017 -2.65314 D48 0.59976 0.00202 0.00000 -0.01914 -0.01866 0.58110 D49 2.66443 -0.00035 0.00000 -0.02716 -0.02679 2.63764 D50 -1.57772 -0.00145 0.00000 -0.00464 -0.00474 -1.58245 D51 2.72867 0.00278 0.00000 -0.05586 -0.05571 2.67296 D52 -1.48984 0.00041 0.00000 -0.06388 -0.06385 -1.55368 D53 0.55120 -0.00069 0.00000 -0.04137 -0.04180 0.50940 D54 -1.52292 0.00256 0.00000 -0.04787 -0.04744 -1.57036 D55 0.54176 0.00019 0.00000 -0.05588 -0.05557 0.48618 D56 2.58280 -0.00092 0.00000 -0.03337 -0.03352 2.54927 D57 -0.98449 0.00154 0.00000 0.00862 0.00884 -0.97565 D58 1.10185 0.00086 0.00000 0.00117 0.00097 1.10282 D59 3.13419 0.00026 0.00000 -0.00876 -0.00850 3.12569 D60 -3.12628 0.00128 0.00000 0.02972 0.02986 -3.09642 D61 -1.03994 0.00060 0.00000 0.02227 0.02198 -1.01796 D62 0.99240 -0.00001 0.00000 0.01234 0.01251 1.00491 D63 1.12659 0.00140 0.00000 0.02877 0.02888 1.15546 D64 -3.07026 0.00072 0.00000 0.02131 0.02100 -3.04926 D65 -1.03792 0.00011 0.00000 0.01138 0.01153 -1.02639 D66 2.97397 -0.00457 0.00000 -0.18590 -0.18791 2.78607 D67 0.30526 -0.00497 0.00000 0.04440 0.04729 0.35255 D68 0.87652 -0.00099 0.00000 -0.20748 -0.21029 0.66622 D69 -1.79220 -0.00140 0.00000 0.02282 0.02490 -1.76730 D70 -1.11936 -0.00261 0.00000 -0.20242 -0.20422 -1.32359 D71 2.49511 -0.00301 0.00000 0.02787 0.03097 2.52608 D72 2.76409 -0.00163 0.00000 0.18939 0.18958 2.95367 D73 -0.46696 -0.00022 0.00000 -0.01268 -0.01046 -0.47742 D74 -0.91811 0.01110 0.00000 -0.06810 -0.07221 -0.99032 D75 2.13403 0.01252 0.00000 -0.27017 -0.27225 1.86177 D76 0.50300 -0.00668 0.00000 0.04802 0.04949 0.55249 D77 2.70418 -0.00329 0.00000 0.03793 0.03936 2.74354 D78 -1.56036 -0.00435 0.00000 0.05193 0.05301 -1.50736 D79 -2.55079 -0.00837 0.00000 0.24626 0.24565 -2.30515 D80 -0.34962 -0.00498 0.00000 0.23617 0.23552 -0.11410 D81 1.66902 -0.00604 0.00000 0.25016 0.24917 1.91819 D82 0.46286 -0.00097 0.00000 -0.05268 -0.05273 0.41013 D83 -1.62506 0.00025 0.00000 -0.04112 -0.04092 -1.66598 D84 2.62814 0.00047 0.00000 -0.03188 -0.03216 2.59598 D85 -1.73334 -0.00244 0.00000 -0.03560 -0.03567 -1.76901 D86 2.46193 -0.00122 0.00000 -0.02404 -0.02386 2.43806 D87 0.43194 -0.00100 0.00000 -0.01480 -0.01510 0.41684 D88 2.53458 -0.00211 0.00000 -0.03077 -0.03055 2.50403 D89 0.44666 -0.00090 0.00000 -0.01921 -0.01874 0.42792 D90 -1.58333 -0.00067 0.00000 -0.00997 -0.00998 -1.59331 Item Value Threshold Converged? Maximum Force 0.018427 0.000450 NO RMS Force 0.004006 0.000300 NO Maximum Displacement 0.521631 0.001800 NO RMS Displacement 0.157309 0.001200 NO Predicted change in Energy= 5.026714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.575056 -0.625448 -0.820833 2 6 0 -2.267214 -1.472497 0.456893 3 6 0 -1.514115 -0.588779 1.383729 4 6 0 -0.719746 0.364328 0.722430 5 6 0 -1.417096 1.510061 0.044303 6 6 0 -2.732276 0.887203 -0.509594 7 1 0 -1.743164 -0.755648 -1.539152 8 1 0 -3.208542 -1.796736 0.945594 9 1 0 -1.632035 2.369866 0.699062 10 1 0 -3.067727 1.436386 -1.403218 11 6 0 2.779828 0.966758 -0.325790 12 6 0 1.281376 1.265571 -0.133942 13 6 0 0.492888 -0.004950 0.103251 14 6 0 1.186918 -1.123408 0.538016 15 6 0 2.313459 -1.586233 -0.313497 16 6 0 2.985729 -0.389522 -1.028995 17 1 0 3.258832 1.747742 -0.944939 18 1 0 1.100111 1.900346 0.756789 19 1 0 3.034931 -2.184775 0.271464 20 1 0 2.534490 -0.308466 -2.040432 21 1 0 -1.763697 -2.407899 0.175443 22 1 0 -3.483038 -1.012426 -1.309369 23 1 0 -3.525737 1.006036 0.253542 24 1 0 -0.745233 1.883141 -0.752110 25 1 0 0.866482 1.824410 -0.991048 26 1 0 3.287307 0.993154 0.655076 27 1 0 4.059528 -0.590173 -1.177998 28 1 0 1.940084 -2.265112 -1.103346 29 1 0 1.107815 -1.473966 1.551789 30 1 0 -1.834430 -0.458856 2.401006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563600 0.000000 3 C 2.446842 1.485645 0.000000 4 C 2.608351 2.416421 1.405969 0.000000 5 C 2.578707 3.128671 2.491707 1.502950 0.000000 6 C 1.552321 2.592020 2.692046 2.416932 1.557065 7 H 1.106787 2.184651 2.936587 2.723323 2.783359 8 H 2.212123 1.109080 2.126548 3.303650 3.867365 9 H 3.488736 3.902032 3.039120 2.203407 1.101895 10 H 2.198421 3.544353 3.779163 3.343756 2.196663 11 C 5.608473 5.659964 4.876484 3.702527 4.248095 12 C 4.349695 4.520906 3.681943 2.355866 2.715382 13 C 3.263623 3.145937 2.451233 1.410755 2.438600 14 C 4.030743 3.472675 2.880389 2.425435 3.736282 15 C 5.007803 4.646397 4.304163 3.752089 4.861286 16 C 5.569679 5.565439 5.109749 4.167292 4.913782 17 H 6.299340 6.547691 5.801987 4.530236 4.785331 18 H 4.730263 4.775446 3.663738 2.381683 2.645050 19 H 5.924236 5.352986 4.947541 4.560581 5.789988 20 H 5.262639 5.536060 5.309864 4.321587 4.823711 21 H 2.197272 1.098963 2.198055 3.012353 3.935446 22 H 1.101294 2.193074 3.362872 3.695868 3.530366 23 H 2.172513 2.787177 2.804885 2.916373 2.178116 24 H 3.105800 3.877940 3.356095 2.117005 1.106734 25 H 4.227879 4.773486 4.138874 2.753900 2.526953 26 H 6.258233 6.080412 5.107553 4.056653 4.771964 27 H 6.644285 6.593863 6.134162 5.231076 5.991528 28 H 4.811944 4.556746 4.574618 4.161984 5.180703 29 H 4.462384 3.548185 2.772421 2.721606 4.189523 30 H 3.310065 2.234803 1.074399 2.176641 3.099169 6 7 8 9 10 6 C 0.000000 7 H 2.176532 0.000000 8 H 3.089973 3.066784 0.000000 9 H 2.206733 3.845879 4.461696 0.000000 10 H 1.101223 2.564753 3.998728 2.711490 0.000000 11 C 5.515741 4.989628 6.716688 4.741684 5.964503 12 C 4.048911 3.899716 5.540983 3.225109 4.533755 13 C 3.401941 2.874190 4.197693 3.241919 4.126121 14 C 4.527707 3.610438 4.465374 4.491703 5.331317 15 C 5.622792 4.318368 5.667638 5.678285 6.267446 16 C 5.881784 4.770403 6.651936 5.650146 6.333902 17 H 6.068231 5.624946 7.613434 5.197149 6.350773 18 H 4.161415 4.517728 5.680542 2.772797 4.717177 19 H 6.580865 5.305745 6.291739 6.535149 7.291077 20 H 5.613548 4.330079 6.641816 5.660231 5.902151 21 H 3.502159 2.381216 1.747636 4.808175 4.355593 22 H 2.193598 1.773667 2.403196 4.347402 2.485552 23 H 1.107284 3.081370 2.904321 2.375843 1.771956 24 H 2.235854 2.928909 4.742529 1.768959 2.453061 25 H 3.749828 3.710440 5.785248 3.065384 3.974725 26 H 6.132134 5.760086 7.075588 5.108541 6.694735 27 H 6.982694 5.816275 7.667482 6.684241 7.413193 28 H 5.667502 4.004339 5.561105 6.123049 6.234516 29 H 4.956887 4.265910 4.370652 4.796766 5.885352 30 H 3.330105 3.952374 2.407557 3.307453 4.425504 11 12 13 14 15 11 C 0.000000 12 C 1.539952 0.000000 13 C 2.521584 1.514000 0.000000 14 C 2.766282 2.483480 1.386235 0.000000 15 C 2.595268 3.038128 2.447165 1.486061 0.000000 16 C 1.541554 2.538754 2.764803 2.495963 1.547902 17 H 1.105770 2.191013 3.438179 3.838683 3.522476 18 H 2.205677 1.108692 2.103802 3.032901 3.843691 19 H 3.217756 3.891554 3.352897 2.147720 1.104968 20 H 2.150903 2.771748 2.975842 3.021337 2.159595 21 H 5.681827 4.781482 3.297204 3.238441 4.187768 22 H 6.641391 5.410225 4.338028 5.023309 5.909348 23 H 6.332244 4.829683 4.146568 5.179244 6.413860 24 H 3.667092 2.206960 2.414430 3.799601 4.645916 25 H 2.199779 1.104114 2.164167 3.336217 3.766338 26 H 1.104685 2.172675 3.018194 2.984153 2.922285 27 H 2.188133 3.500281 3.834711 3.388352 2.188208 28 H 3.428520 3.720130 2.942548 2.136543 1.106412 29 H 3.504007 3.221316 2.152767 1.075586 2.223842 30 H 5.546095 4.371254 3.301835 3.611219 5.083748 16 17 18 19 20 16 C 0.000000 17 H 2.156281 0.000000 18 H 3.462380 2.753042 0.000000 19 H 2.217329 4.122434 4.546128 0.000000 20 H 1.110491 2.439829 3.841970 3.019245 0.000000 21 H 5.299204 6.614409 5.205798 4.804772 5.271824 22 H 6.504734 7.294117 5.810206 6.808623 6.102512 23 H 6.781716 6.929420 4.738303 7.295475 6.611852 24 H 4.377413 4.010992 2.383772 5.646706 4.149639 25 H 3.064987 2.394023 1.765016 4.729659 2.903897 26 H 2.199736 1.769255 2.370056 3.210932 3.086537 27 H 1.102500 2.482192 4.324839 2.386105 1.774512 28 H 2.148660 4.226960 4.638609 1.759331 2.249426 29 H 3.370909 4.608680 3.466708 2.420384 4.037059 30 H 5.916388 6.481184 4.108627 5.587882 6.231890 21 22 23 24 25 21 H 0.000000 22 H 2.666110 0.000000 23 H 3.842634 2.553174 0.000000 24 H 4.506733 4.023731 3.084128 0.000000 25 H 5.117712 5.202622 4.637922 1.630388 0.000000 26 H 6.108179 7.329322 6.824878 4.362755 3.043206 27 H 6.248670 7.555518 7.882476 5.420738 4.007581 28 H 3.920928 5.569732 6.512814 4.954019 4.229589 29 H 3.318455 5.429105 5.413470 4.473467 4.171755 30 H 2.959206 4.097710 3.101294 4.075958 4.900434 26 27 28 29 30 26 H 0.000000 27 H 2.542324 0.000000 28 H 3.939969 2.702413 0.000000 29 H 3.411885 4.116484 2.892806 0.000000 30 H 5.602570 6.896757 5.458022 3.226209 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.468461 -0.443036 1.112434 2 6 0 2.269691 -1.480203 -0.040658 3 6 0 1.622650 -0.752428 -1.162630 4 6 0 0.784682 0.293787 -0.738370 5 6 0 1.433023 1.531121 -0.183831 6 6 0 2.679240 1.001621 0.584952 7 1 0 1.570032 -0.457620 1.758648 8 1 0 3.247795 -1.878399 -0.379496 9 1 0 1.723249 2.276949 -0.941249 10 1 0 2.937140 1.684167 1.409762 11 6 0 -2.788386 1.057750 -0.139834 12 6 0 -1.273804 1.320894 -0.230642 13 6 0 -0.487192 0.027952 -0.188919 14 6 0 -1.154920 -1.144162 -0.508191 15 6 0 -2.364718 -1.465926 0.292578 16 6 0 -3.082330 -0.170758 0.743769 17 1 0 -3.311264 1.926983 0.300348 18 1 0 -0.998337 1.807408 -1.188044 19 1 0 -3.036989 -2.148199 -0.258338 20 1 0 -2.728028 0.067891 1.768810 21 1 0 1.726489 -2.359080 0.333809 22 1 0 3.319443 -0.749399 1.740781 23 1 0 3.543492 0.997973 -0.107243 24 1 0 0.694673 2.025647 0.475824 25 1 0 -0.933201 2.007136 0.564425 26 1 0 -3.199818 0.930091 -1.157064 27 1 0 -4.168564 -0.344204 0.818061 28 1 0 -2.079261 -2.012519 1.211218 29 1 0 -0.985533 -1.649948 -1.442201 30 1 0 2.040304 -0.784552 -2.152007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8097387 0.6351924 0.5512450 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 414.3949349455 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 0.023349 -0.008530 0.000147 Ang= 2.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.136826315530 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 1.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002364488 0.001227088 0.001210721 2 6 0.003428126 -0.009130341 -0.002061528 3 6 0.001830152 0.013476760 0.001681871 4 6 -0.031223751 -0.016989693 -0.002786130 5 6 -0.014152329 0.008313615 0.020936436 6 6 0.001425660 -0.002607201 0.000339887 7 1 -0.000431570 -0.000404629 -0.000393430 8 1 0.000164625 0.001178279 0.000006223 9 1 -0.001897155 -0.000054207 -0.000002584 10 1 0.001405006 -0.000804693 -0.000682152 11 6 -0.001118228 -0.001714448 -0.002120760 12 6 0.020643923 -0.007559412 -0.028814362 13 6 0.031197889 -0.006707239 0.043714601 14 6 -0.000456265 0.019391185 -0.014397131 15 6 0.009207475 0.004575361 0.002653939 16 6 -0.000125384 0.000741945 -0.001451358 17 1 -0.000828925 0.001700593 0.001504175 18 1 0.006826498 0.002916821 0.000879207 19 1 0.002162009 0.001978011 -0.000335093 20 1 0.001699881 -0.000139813 -0.000700338 21 1 0.003229377 -0.001459966 -0.001447786 22 1 -0.000485341 0.000665109 0.000420005 23 1 -0.000285227 0.000676946 -0.000656695 24 1 -0.008975446 0.005741613 -0.007186742 25 1 0.003357835 0.002689780 -0.004771085 26 1 0.000506731 -0.002389280 -0.000412338 27 1 0.000116647 0.000298016 0.001186151 28 1 -0.002971376 -0.003727150 0.000701221 29 1 -0.013761533 -0.016692916 -0.004867457 30 1 -0.008124817 0.004809865 -0.002147467 ------------------------------------------------------------------- Cartesian Forces: Max 0.043714601 RMS 0.009519520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052916244 RMS 0.008286810 Search for a saddle point. Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01038 -0.00693 0.00091 0.00186 0.00266 Eigenvalues --- 0.00728 0.01074 0.01174 0.01609 0.02241 Eigenvalues --- 0.02633 0.02832 0.03064 0.03068 0.03149 Eigenvalues --- 0.03160 0.03194 0.03270 0.03345 0.03385 Eigenvalues --- 0.03453 0.03800 0.04045 0.04196 0.04500 Eigenvalues --- 0.04664 0.05578 0.05790 0.06061 0.06602 Eigenvalues --- 0.06672 0.06796 0.06837 0.06854 0.07274 Eigenvalues --- 0.07318 0.07413 0.07486 0.08081 0.08462 Eigenvalues --- 0.08572 0.09115 0.09386 0.09528 0.09638 Eigenvalues --- 0.09882 0.11029 0.12680 0.14955 0.15514 Eigenvalues --- 0.16558 0.16958 0.21695 0.23720 0.24441 Eigenvalues --- 0.24487 0.24613 0.25130 0.25240 0.25397 Eigenvalues --- 0.25401 0.25436 0.25436 0.25453 0.25467 Eigenvalues --- 0.26052 0.26105 0.26987 0.27057 0.27446 Eigenvalues --- 0.27504 0.31315 0.31443 0.34222 0.34401 Eigenvalues --- 0.34501 0.34704 0.38021 0.39100 0.42291 Eigenvalues --- 0.43219 0.44743 0.53300 0.58490 Eigenvectors required to have negative eigenvalues: D75 D27 D37 D79 D81 1 0.32659 0.27698 -0.27554 -0.27185 -0.26212 D80 D74 D73 D25 D76 1 -0.24295 0.22330 0.20577 0.19206 -0.15787 RFO step: Lambda0=2.854022767D-02 Lambda=-3.79889712D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.13938381 RMS(Int)= 0.00930666 Iteration 2 RMS(Cart)= 0.01181629 RMS(Int)= 0.00118679 Iteration 3 RMS(Cart)= 0.00011681 RMS(Int)= 0.00118232 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00118232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95478 -0.00236 0.00000 -0.01308 -0.01485 2.93993 R2 2.93346 0.00082 0.00000 -0.02007 -0.02086 2.91260 R3 2.09152 -0.00002 0.00000 -0.00042 -0.00042 2.09111 R4 2.08114 -0.00002 0.00000 -0.00082 -0.00082 2.08032 R5 2.80746 0.00219 0.00000 -0.00754 -0.00736 2.80010 R6 2.09586 -0.00048 0.00000 0.00124 0.00124 2.09710 R7 2.07674 0.00309 0.00000 0.02113 0.02113 2.09787 R8 2.65690 -0.00501 0.00000 -0.00194 -0.00003 2.65686 R9 2.03032 0.00097 0.00000 0.00143 0.00143 2.03175 R10 2.84016 0.01469 0.00000 0.03547 0.03678 2.87694 R11 2.66594 0.05292 0.00000 0.05981 0.05981 2.72575 R12 2.94243 0.00039 0.00000 -0.01200 -0.01262 2.92981 R13 2.08228 0.00033 0.00000 -0.00082 -0.00082 2.08146 R14 2.09142 0.00166 0.00000 0.00489 0.00489 2.09631 R15 2.08101 -0.00028 0.00000 0.00070 0.00070 2.08171 R16 2.09246 -0.00018 0.00000 0.00109 0.00109 2.09355 R17 2.91009 -0.00106 0.00000 -0.00196 -0.00274 2.90735 R18 2.91312 -0.00915 0.00000 -0.02603 -0.02615 2.88696 R19 2.08960 0.00000 0.00000 0.00429 0.00429 2.09389 R20 2.08755 -0.00019 0.00000 -0.00274 -0.00274 2.08482 R21 2.86105 0.02486 0.00000 0.05023 0.05048 2.91152 R22 2.09512 0.00126 0.00000 0.00082 0.00082 2.09595 R23 2.08647 0.00380 0.00000 0.00588 0.00588 2.09236 R24 2.61960 -0.00756 0.00000 0.01174 0.01305 2.63266 R25 2.80825 0.00860 0.00000 -0.00741 -0.00732 2.80093 R26 2.03256 0.00186 0.00000 -0.00026 -0.00026 2.03231 R27 2.92511 -0.00422 0.00000 -0.01363 -0.01424 2.91087 R28 2.08809 0.00016 0.00000 -0.00263 -0.00263 2.08546 R29 2.09082 0.00279 0.00000 0.01992 0.01992 2.11074 R30 2.09852 -0.00006 0.00000 0.00419 0.00419 2.10272 R31 2.08342 -0.00010 0.00000 -0.00265 -0.00265 2.08077 A1 1.96490 -0.00686 0.00000 -0.06545 -0.06430 1.90060 A2 1.89510 0.00371 0.00000 0.02465 0.02319 1.91829 A3 1.91183 0.00070 0.00000 0.01471 0.01563 1.92747 A4 1.89746 0.00275 0.00000 0.01581 0.01569 1.91315 A5 1.92607 0.00110 0.00000 0.02212 0.02175 1.94782 A6 1.86550 -0.00105 0.00000 -0.00897 -0.00928 1.85622 A7 1.86227 -0.00301 0.00000 0.02033 0.01934 1.88161 A8 1.92981 -0.00552 0.00000 -0.00548 -0.00421 1.92560 A9 1.91987 0.00661 0.00000 0.00896 0.00840 1.92827 A10 1.90630 0.00135 0.00000 0.00201 0.00214 1.90845 A11 2.01953 -0.00027 0.00000 -0.02334 -0.02300 1.99652 A12 1.82646 0.00053 0.00000 -0.00323 -0.00343 1.82303 A13 1.97819 0.00616 0.00000 0.05208 0.05399 2.03218 A14 2.10772 -0.00499 0.00000 -0.00352 -0.00488 2.10284 A15 2.13154 0.00025 0.00000 -0.02715 -0.02966 2.10188 A16 2.05652 -0.01716 0.00000 -0.07677 -0.07835 1.97817 A17 2.11139 -0.02156 0.00000 0.00258 0.00153 2.11291 A18 1.98269 0.03992 0.00000 0.02596 0.02469 2.00738 A19 1.82086 -0.00125 0.00000 0.04520 0.04460 1.86546 A20 2.00120 0.00067 0.00000 0.00505 0.00356 2.00476 A21 1.87548 0.00791 0.00000 -0.00806 -0.00570 1.86978 A22 1.93773 0.00288 0.00000 -0.01101 -0.01070 1.92703 A23 1.97319 -0.01066 0.00000 -0.03781 -0.03844 1.93475 A24 1.85769 0.00015 0.00000 0.00482 0.00424 1.86193 A25 1.95581 0.00521 0.00000 -0.00354 -0.00597 1.94985 A26 1.93276 -0.00069 0.00000 0.01651 0.01575 1.94851 A27 1.89161 -0.00252 0.00000 -0.00979 -0.00757 1.88404 A28 1.92461 -0.00368 0.00000 -0.01257 -0.01055 1.91406 A29 1.89354 0.00053 0.00000 0.00922 0.00868 1.90221 A30 1.86238 0.00099 0.00000 0.00031 -0.00004 1.86234 A31 1.93640 0.00503 0.00000 0.00191 0.00286 1.93926 A32 1.93288 -0.00067 0.00000 -0.00713 -0.00643 1.92645 A33 1.90896 -0.00240 0.00000 0.00142 -0.00012 1.90884 A34 1.88401 -0.00060 0.00000 -0.01759 -0.01792 1.86609 A35 1.94411 -0.00243 0.00000 0.02031 0.01997 1.96408 A36 1.85593 0.00089 0.00000 0.00077 0.00106 1.85699 A37 1.94276 0.00673 0.00000 0.05043 0.04969 1.99245 A38 1.95010 -0.00990 0.00000 -0.03311 -0.03374 1.91636 A39 1.94674 -0.00251 0.00000 -0.02726 -0.02683 1.91991 A40 1.84362 0.00119 0.00000 -0.00591 -0.00503 1.83859 A41 1.92907 0.00161 0.00000 0.00064 0.00117 1.93024 A42 1.84673 0.00280 0.00000 0.01415 0.01341 1.86014 A43 1.87209 0.04491 0.00000 0.14486 0.14418 2.01627 A44 2.09889 -0.02196 0.00000 -0.01220 -0.00905 2.08985 A45 2.05496 -0.01334 0.00000 -0.12952 -0.12857 1.92639 A46 2.03880 0.00745 0.00000 0.02836 0.02528 2.06408 A47 2.11970 -0.00206 0.00000 -0.05749 -0.05587 2.06383 A48 2.08784 -0.00323 0.00000 0.01778 0.01871 2.10655 A49 1.93191 0.00724 0.00000 -0.00683 -0.00935 1.92256 A50 1.93942 -0.00076 0.00000 0.00187 0.00389 1.94331 A51 1.92232 -0.00467 0.00000 -0.00783 -0.00901 1.91332 A52 1.96050 -0.00097 0.00000 0.03134 0.03142 1.99192 A53 1.86602 -0.00257 0.00000 -0.02421 -0.02308 1.84294 A54 1.83993 0.00112 0.00000 0.00449 0.00439 1.84432 A55 1.99471 -0.00442 0.00000 -0.01128 -0.01377 1.98094 A56 1.87233 0.00220 0.00000 -0.01412 -0.01240 1.85993 A57 1.93036 0.00022 0.00000 0.01958 0.01898 1.94933 A58 1.87649 -0.00001 0.00000 -0.01178 -0.01253 1.86396 A59 1.92279 0.00303 0.00000 0.01817 0.01998 1.94277 A60 1.86080 -0.00085 0.00000 -0.00215 -0.00232 1.85848 D1 -0.52852 -0.00006 0.00000 -0.03359 -0.03318 -0.56171 D2 1.54263 -0.00323 0.00000 -0.02215 -0.02138 1.52125 D3 -2.73186 -0.00191 0.00000 -0.02400 -0.02309 -2.75495 D4 1.57332 0.00157 0.00000 -0.03850 -0.03906 1.53426 D5 -2.63871 -0.00161 0.00000 -0.02706 -0.02726 -2.66596 D6 -0.63002 -0.00029 0.00000 -0.02890 -0.02896 -0.65898 D7 -2.67850 0.00279 0.00000 -0.02724 -0.02778 -2.70628 D8 -0.60734 -0.00039 0.00000 -0.01580 -0.01598 -0.62332 D9 1.40135 0.00093 0.00000 -0.01764 -0.01769 1.38366 D10 1.10479 0.00427 0.00000 0.06869 0.06652 1.17131 D11 -3.02141 0.00275 0.00000 0.06197 0.06004 -2.96137 D12 -0.98415 0.00207 0.00000 0.06585 0.06433 -0.91982 D13 -0.99569 0.00210 0.00000 0.06861 0.06785 -0.92783 D14 1.16129 0.00058 0.00000 0.06189 0.06138 1.22267 D15 -3.08463 -0.00010 0.00000 0.06576 0.06567 -3.01897 D16 -3.03638 0.00113 0.00000 0.05758 0.05682 -2.97956 D17 -0.87940 -0.00040 0.00000 0.05086 0.05034 -0.82906 D18 1.15786 -0.00107 0.00000 0.05473 0.05463 1.21249 D19 -0.54018 -0.01247 0.00000 -0.01329 -0.01147 -0.55165 D20 2.22759 -0.00838 0.00000 0.03962 0.04162 2.26921 D21 -2.62662 -0.00492 0.00000 -0.01946 -0.01886 -2.64547 D22 0.14115 -0.00083 0.00000 0.03344 0.03423 0.17538 D23 1.60198 -0.00641 0.00000 -0.00167 -0.00142 1.60056 D24 -1.91343 -0.00231 0.00000 0.05123 0.05167 -1.86177 D25 1.26014 0.01260 0.00000 -0.07474 -0.07246 1.18768 D26 -1.31695 -0.00231 0.00000 0.01173 0.01067 -1.30628 D27 -1.50187 0.00969 0.00000 -0.13451 -0.13150 -1.63336 D28 2.20423 -0.00522 0.00000 -0.04803 -0.04837 2.15585 D29 -0.62149 -0.00441 0.00000 0.11291 0.11102 -0.51047 D30 1.50166 -0.00130 0.00000 0.13364 0.13189 1.63355 D31 -2.72055 0.00474 0.00000 0.13717 0.13541 -2.58514 D32 1.99584 -0.00836 0.00000 0.02828 0.02843 2.02427 D33 -2.16419 -0.00525 0.00000 0.04901 0.04930 -2.11489 D34 -0.10321 0.00079 0.00000 0.05254 0.05282 -0.05040 D35 -2.84947 -0.00078 0.00000 0.04938 0.04699 -2.80249 D36 -0.43726 0.00809 0.00000 0.00435 0.00521 -0.43205 D37 0.83464 0.00100 0.00000 0.16298 0.16212 0.99676 D38 -3.03633 0.00987 0.00000 0.11795 0.12034 -2.91599 D39 -0.48998 0.00072 0.00000 -0.09848 -0.10118 -0.59116 D40 -2.65153 0.00059 0.00000 -0.10808 -0.10956 -2.76109 D41 1.59784 0.00114 0.00000 -0.10678 -0.10859 1.48925 D42 -2.65457 -0.00093 0.00000 -0.12711 -0.12831 -2.78288 D43 1.46707 -0.00106 0.00000 -0.13671 -0.13669 1.33038 D44 -0.56675 -0.00051 0.00000 -0.13541 -0.13572 -0.70247 D45 1.54222 0.00411 0.00000 -0.09969 -0.10142 1.44081 D46 -0.61932 0.00399 0.00000 -0.10928 -0.10979 -0.72912 D47 -2.65314 0.00454 0.00000 -0.10798 -0.10882 -2.76197 D48 0.58110 0.00191 0.00000 0.01962 0.01943 0.60053 D49 2.63764 0.00138 0.00000 0.02373 0.02265 2.66029 D50 -1.58245 -0.00330 0.00000 0.00161 0.00135 -1.58111 D51 2.67296 0.00401 0.00000 -0.00592 -0.00530 2.66766 D52 -1.55368 0.00348 0.00000 -0.00181 -0.00208 -1.55576 D53 0.50940 -0.00120 0.00000 -0.02393 -0.02338 0.48602 D54 -1.57036 0.00326 0.00000 -0.00830 -0.00783 -1.57819 D55 0.48618 0.00273 0.00000 -0.00419 -0.00461 0.48157 D56 2.54927 -0.00195 0.00000 -0.02631 -0.02592 2.52335 D57 -0.97565 0.00334 0.00000 0.03441 0.03631 -0.93934 D58 1.10282 0.00216 0.00000 0.00305 0.00450 1.10732 D59 3.12569 0.00252 0.00000 0.00280 0.00455 3.13024 D60 -3.09642 0.00147 0.00000 0.05343 0.05390 -3.04252 D61 -1.01796 0.00030 0.00000 0.02208 0.02210 -0.99586 D62 1.00491 0.00065 0.00000 0.02183 0.02215 1.02706 D63 1.15546 0.00210 0.00000 0.05173 0.05248 1.20794 D64 -3.04926 0.00093 0.00000 0.02037 0.02067 -3.02858 D65 -1.02639 0.00128 0.00000 0.02012 0.02072 -1.00567 D66 2.78607 -0.00427 0.00000 -0.00378 -0.00642 2.77965 D67 0.35255 -0.00780 0.00000 -0.01288 -0.01274 0.33981 D68 0.66622 0.00318 0.00000 0.01154 0.00972 0.67595 D69 -1.76730 -0.00035 0.00000 0.00244 0.00340 -1.76390 D70 -1.32359 -0.00149 0.00000 -0.00213 -0.00380 -1.32738 D71 2.52608 -0.00502 0.00000 -0.01123 -0.01012 2.51596 D72 2.95367 -0.01675 0.00000 -0.15278 -0.15464 2.79903 D73 -0.47742 -0.00896 0.00000 -0.19259 -0.19279 -0.67021 D74 -0.99032 0.01521 0.00000 -0.08785 -0.08769 -1.07801 D75 1.86177 0.02300 0.00000 -0.12765 -0.12584 1.73594 D76 0.55249 -0.00251 0.00000 0.17715 0.17798 0.73046 D77 2.74354 0.00105 0.00000 0.21427 0.21496 2.95850 D78 -1.50736 -0.00089 0.00000 0.21611 0.21714 -1.29021 D79 -2.30515 -0.01031 0.00000 0.22936 0.22998 -2.07516 D80 -0.11410 -0.00675 0.00000 0.26648 0.26697 0.15288 D81 1.91819 -0.00870 0.00000 0.26832 0.26915 2.18734 D82 0.41013 0.00278 0.00000 -0.09635 -0.09380 0.31633 D83 -1.66598 0.00272 0.00000 -0.06361 -0.06200 -1.72797 D84 2.59598 0.00213 0.00000 -0.06404 -0.06260 2.53338 D85 -1.76901 -0.00102 0.00000 -0.11698 -0.11554 -1.88455 D86 2.43806 -0.00108 0.00000 -0.08424 -0.08374 2.35433 D87 0.41684 -0.00167 0.00000 -0.08467 -0.08434 0.33250 D88 2.50403 -0.00033 0.00000 -0.12452 -0.12323 2.38080 D89 0.42792 -0.00039 0.00000 -0.09178 -0.09143 0.33649 D90 -1.59331 -0.00098 0.00000 -0.09221 -0.09203 -1.68534 Item Value Threshold Converged? Maximum Force 0.052916 0.000450 NO RMS Force 0.008287 0.000300 NO Maximum Displacement 0.515465 0.001800 NO RMS Displacement 0.137674 0.001200 NO Predicted change in Energy=-5.744216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.631591 -0.674744 -0.845729 2 6 0 -2.266688 -1.464303 0.444145 3 6 0 -1.539755 -0.543149 1.348928 4 6 0 -0.755911 0.448977 0.734132 5 6 0 -1.578551 1.498681 -0.000117 6 6 0 -2.879004 0.800611 -0.474688 7 1 0 -1.801961 -0.740276 -1.575048 8 1 0 -3.186932 -1.825010 0.948678 9 1 0 -1.818320 2.396299 0.591502 10 1 0 -3.316271 1.363013 -1.314935 11 6 0 2.940643 0.906168 -0.267592 12 6 0 1.466356 1.310900 -0.095373 13 6 0 0.507512 0.124067 0.118725 14 6 0 1.213699 -0.999726 0.542083 15 6 0 2.245416 -1.561858 -0.361491 16 6 0 3.062968 -0.426083 -1.005194 17 1 0 3.479692 1.661018 -0.873711 18 1 0 1.353966 1.945524 0.807281 19 1 0 2.857424 -2.323160 0.152073 20 1 0 2.643399 -0.264858 -2.023079 21 1 0 -1.709890 -2.390063 0.188470 22 1 0 -3.510339 -1.122505 -1.334813 23 1 0 -3.622136 0.826088 0.346567 24 1 0 -0.974948 1.839913 -0.866036 25 1 0 1.139254 1.925455 -0.956350 26 1 0 3.433255 0.889751 0.719422 27 1 0 4.115202 -0.719326 -1.143853 28 1 0 1.751196 -2.094183 -1.209997 29 1 0 1.217402 -1.232904 1.591944 30 1 0 -1.834413 -0.444213 2.378177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555742 0.000000 3 C 2.454780 1.481752 0.000000 4 C 2.697570 2.455032 1.405952 0.000000 5 C 2.558853 3.074114 2.447550 1.522411 0.000000 6 C 1.541284 2.519726 2.631512 2.468282 1.550386 7 H 1.106566 2.194841 2.942320 2.800153 2.746497 8 H 2.202593 1.109735 2.125220 3.335703 3.812352 9 H 3.486882 3.889344 3.048221 2.222862 1.101463 10 H 2.200316 3.491375 3.726343 3.404347 2.183306 11 C 5.820939 5.765588 4.978718 3.857070 4.565713 12 C 4.615082 4.682782 3.815784 2.523779 3.052178 13 C 3.379680 3.213254 2.479895 1.442404 2.501069 14 C 4.100963 3.512623 2.905335 2.452548 3.785853 15 C 4.980629 4.584501 4.276777 3.775158 4.911234 16 C 5.702216 5.619939 5.171137 4.286586 5.124313 17 H 6.542504 6.672725 5.915516 4.689834 5.135693 18 H 5.048060 4.986775 3.854932 2.587776 3.074283 19 H 5.817402 5.203793 4.892451 4.591266 5.857260 20 H 5.420302 5.624483 5.380209 4.434758 5.002729 21 H 2.204863 1.110147 2.187853 3.044335 3.895529 22 H 1.100859 2.197313 3.379545 3.786418 3.519067 23 H 2.157601 2.663203 2.686233 2.916789 2.179176 24 H 3.011375 3.781932 3.302129 2.131482 1.109320 25 H 4.581762 5.005226 4.311079 2.937578 2.912555 26 H 6.455983 6.173063 5.213475 4.212317 5.099680 27 H 6.753524 6.618554 6.182519 5.349720 6.216632 28 H 4.621291 4.390482 4.447940 4.066066 5.045760 29 H 4.590049 3.675578 2.852496 2.731032 4.220612 30 H 3.328995 2.228884 1.075158 2.159592 3.081653 6 7 8 9 10 6 C 0.000000 7 H 2.178336 0.000000 8 H 3.002445 3.076359 0.000000 9 H 2.192722 3.812126 4.451980 0.000000 10 H 1.101596 2.604730 3.912054 2.635534 0.000000 11 C 5.824288 5.187727 6.818052 5.060263 6.360394 12 C 4.391631 4.132633 5.707632 3.526894 4.935946 13 C 3.504046 2.991592 4.258713 3.285734 4.267515 14 C 4.585331 3.693747 4.495772 4.552864 5.436146 15 C 5.643913 4.304530 5.594301 5.752317 6.355808 16 C 6.090422 4.908256 6.695958 5.860225 6.632608 17 H 6.429039 5.844138 7.740631 5.545847 6.816788 18 H 4.568622 4.780051 5.903954 3.211410 5.162774 19 H 6.561812 5.215202 6.116941 6.658000 7.338561 20 H 5.833495 4.493103 6.727419 5.815902 6.218448 21 H 3.462226 2.416665 1.754667 4.804525 4.350433 22 H 2.199267 1.767022 2.410900 4.353803 2.493162 23 H 1.107860 3.075571 2.753227 2.404019 1.772690 24 H 2.204253 2.800718 4.649486 1.773487 2.431200 25 H 4.200437 4.017419 6.034153 3.371169 4.505178 26 H 6.424832 5.943826 7.158867 5.464896 7.065316 27 H 7.188666 5.932890 7.676092 6.922807 7.719599 28 H 5.509924 3.819850 5.396058 6.012592 6.135344 29 H 5.018635 4.403303 4.490272 4.836074 5.978539 30 H 3.283230 3.964429 2.404033 3.355737 4.370474 11 12 13 14 15 11 C 0.000000 12 C 1.538503 0.000000 13 C 2.584773 1.540712 0.000000 14 C 2.696357 2.410224 1.393141 0.000000 15 C 2.565796 2.988394 2.468454 1.482187 0.000000 16 C 1.527714 2.528647 2.845385 2.478493 1.540367 17 H 1.108040 2.186759 3.490130 3.770777 3.488945 18 H 2.180174 1.109128 2.123276 2.960490 3.802952 19 H 3.257545 3.899063 3.392951 2.146023 1.103576 20 H 2.131053 2.753995 3.049688 3.027231 2.145105 21 H 5.718443 4.885308 3.352996 3.256602 4.078336 22 H 6.846141 5.676721 4.450824 5.084717 5.853982 23 H 6.591940 5.130604 4.195084 5.172729 6.374308 24 H 4.069628 2.614142 2.472159 3.851821 4.711408 25 H 2.181362 1.107228 2.190864 3.287480 3.706590 26 H 1.103237 2.170243 3.083356 2.920275 2.930823 27 H 2.188527 3.498217 3.914185 3.367451 2.195006 28 H 3.362293 3.594177 2.869300 2.134601 1.116953 29 H 3.317086 3.062672 2.125015 1.075450 2.231800 30 H 5.623592 4.482627 3.303434 3.601503 5.039833 16 17 18 19 20 16 C 0.000000 17 H 2.132355 0.000000 18 H 3.439516 2.724957 0.000000 19 H 2.231684 4.160904 4.572892 0.000000 20 H 1.112709 2.393623 3.815673 3.002282 0.000000 21 H 5.297379 6.668677 5.344854 4.567948 5.325276 22 H 6.618308 7.537980 6.137005 6.648368 6.251220 23 H 6.934392 7.254112 5.121229 7.206960 6.786921 24 H 4.632372 4.458238 2.869667 5.749330 4.342953 25 H 3.038551 2.356779 1.776766 4.715022 2.863186 26 H 2.200644 1.770616 2.333628 3.313045 3.078686 27 H 1.101098 2.478485 4.304971 2.415308 1.773636 28 H 2.131958 4.147568 4.532818 1.769577 2.191702 29 H 3.286670 4.424048 3.276698 2.439581 4.004868 30 H 5.952467 6.576206 4.283027 5.522618 6.281243 21 22 23 24 25 21 H 0.000000 22 H 2.677445 0.000000 23 H 3.745037 2.576151 0.000000 24 H 4.420952 3.927324 3.083156 0.000000 25 H 5.296407 5.572432 5.057374 2.117858 0.000000 26 H 6.122993 7.515488 7.065523 4.780036 3.023795 27 H 6.204687 7.638579 8.029698 5.704079 3.985762 28 H 3.744646 5.351961 6.310592 4.798675 4.073856 29 H 3.446418 5.561442 5.404770 4.504472 4.058958 30 H 2.932006 4.129783 2.989490 4.059658 5.057380 26 27 28 29 30 26 H 0.000000 27 H 2.554599 0.000000 28 H 3.931392 2.735531 0.000000 29 H 3.190136 4.018158 2.979532 0.000000 30 H 5.681484 6.919415 5.334228 3.248657 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.538791 -0.538999 1.091511 2 6 0 2.279132 -1.455384 -0.138591 3 6 0 1.635400 -0.632191 -1.189091 4 6 0 0.807995 0.414169 -0.744981 5 6 0 1.571694 1.535010 -0.053451 6 6 0 2.824138 0.892381 0.596249 7 1 0 1.650634 -0.533572 1.751537 8 1 0 3.236518 -1.862002 -0.525355 9 1 0 1.864885 2.369387 -0.710013 10 1 0 3.192394 1.537801 1.409473 11 6 0 -2.957057 0.957786 -0.107912 12 6 0 -1.471426 1.347920 -0.195610 13 6 0 -0.504234 0.148680 -0.208232 14 6 0 -1.178331 -1.014250 -0.574334 15 6 0 -2.285060 -1.486044 0.291368 16 6 0 -3.147724 -0.293967 0.746881 17 1 0 -3.541044 1.767992 0.371962 18 1 0 -1.280476 1.888960 -1.144808 19 1 0 -2.855854 -2.297083 -0.192668 20 1 0 -2.814087 -0.029893 1.775021 21 1 0 1.698034 -2.352551 0.161146 22 1 0 3.371111 -0.932492 1.695081 23 1 0 3.633596 0.837582 -0.158157 24 1 0 0.899447 1.959599 0.720113 25 1 0 -1.214411 2.046955 0.623686 26 1 0 -3.365308 0.840654 -1.126118 27 1 0 -4.209396 -0.575186 0.825520 28 1 0 -1.866470 -1.928787 1.227501 29 1 0 -1.095267 -1.351783 -1.592060 30 1 0 2.015781 -0.636257 -2.194704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8496592 0.5993143 0.5289210 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.1480867089 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999510 -0.030698 -0.004383 -0.004208 Ang= -3.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.144066915011 A.U. after 18 cycles NFock= 17 Conv=0.60D-08 -V/T= 1.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334162 0.000538393 0.003258769 2 6 0.009205346 -0.020370511 -0.002517852 3 6 0.006570313 0.006258061 0.007701780 4 6 0.000508175 -0.008364210 -0.035534648 5 6 0.004426721 0.009346810 0.019612429 6 6 -0.000737149 0.002031300 -0.002337727 7 1 0.000046321 -0.000590379 0.000418897 8 1 0.000339083 0.000952210 0.000086240 9 1 -0.000133161 -0.000455687 0.001020379 10 1 0.000627332 -0.000956498 -0.001214619 11 6 -0.001374166 0.002560326 -0.001357942 12 6 -0.012507288 -0.003339308 -0.027498042 13 6 0.020704920 0.010253941 0.049194698 14 6 -0.009776554 0.015039017 -0.006586990 15 6 0.004684252 -0.000776939 -0.000610535 16 6 0.000510303 -0.002530936 -0.005908311 17 1 -0.000753589 0.003282168 0.002836680 18 1 0.000293035 0.000265463 -0.000630551 19 1 0.003287672 0.002719394 -0.000689058 20 1 0.002811116 -0.000733530 -0.001885223 21 1 0.000294121 0.002003526 -0.001251842 22 1 -0.000831464 0.000638014 0.001082445 23 1 -0.001192210 0.002235994 -0.000497143 24 1 -0.003157809 0.002091094 -0.000576631 25 1 0.000884210 -0.000034116 0.000094939 26 1 0.000920793 -0.003188810 0.000036942 27 1 0.000521607 -0.000128627 0.002088817 28 1 -0.001891126 -0.003248573 0.004519958 29 1 -0.013970615 -0.020976026 -0.001504899 30 1 -0.010644347 0.005478441 -0.001350961 ------------------------------------------------------------------- Cartesian Forces: Max 0.049194698 RMS 0.009267674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015874171 RMS 0.004192682 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00855 -0.00518 0.00101 0.00185 0.00266 Eigenvalues --- 0.00726 0.01116 0.01363 0.01610 0.02217 Eigenvalues --- 0.02597 0.02819 0.03064 0.03068 0.03148 Eigenvalues --- 0.03158 0.03194 0.03274 0.03348 0.03394 Eigenvalues --- 0.03458 0.03866 0.04034 0.04232 0.04526 Eigenvalues --- 0.04665 0.05724 0.05884 0.06072 0.06599 Eigenvalues --- 0.06671 0.06802 0.06830 0.06975 0.07279 Eigenvalues --- 0.07300 0.07417 0.07502 0.08138 0.08510 Eigenvalues --- 0.08670 0.08964 0.09374 0.09532 0.09634 Eigenvalues --- 0.10050 0.10987 0.12773 0.14822 0.15565 Eigenvalues --- 0.16500 0.16958 0.21459 0.23714 0.24438 Eigenvalues --- 0.24491 0.24689 0.25116 0.25237 0.25397 Eigenvalues --- 0.25402 0.25436 0.25436 0.25453 0.25467 Eigenvalues --- 0.26052 0.26106 0.26986 0.27056 0.27443 Eigenvalues --- 0.27505 0.31303 0.31439 0.34224 0.34404 Eigenvalues --- 0.34487 0.34680 0.38019 0.39077 0.42248 Eigenvalues --- 0.43211 0.45567 0.53254 0.59099 Eigenvectors required to have negative eigenvalues: D27 D75 D20 D24 D37 1 -0.29703 -0.25875 0.23453 0.22228 0.21051 D73 D22 D74 D66 D34 1 -0.19662 0.18369 -0.18009 0.17543 -0.16405 RFO step: Lambda0=2.593403015D-02 Lambda=-3.05327045D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.21322839 RMS(Int)= 0.01869286 Iteration 2 RMS(Cart)= 0.04431392 RMS(Int)= 0.00164167 Iteration 3 RMS(Cart)= 0.00066481 RMS(Int)= 0.00157696 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00157696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93993 0.00177 0.00000 -0.00491 -0.00573 2.93420 R2 2.91260 0.00723 0.00000 0.00058 -0.00039 2.91222 R3 2.09111 -0.00021 0.00000 -0.00312 -0.00312 2.08799 R4 2.08032 -0.00008 0.00000 0.00487 0.00487 2.08519 R5 2.80010 0.00204 0.00000 -0.00259 -0.00164 2.79847 R6 2.09710 -0.00055 0.00000 0.00094 0.00094 2.09804 R7 2.09787 -0.00123 0.00000 0.00474 0.00474 2.10261 R8 2.65686 -0.00118 0.00000 0.01914 0.02078 2.67764 R9 2.03175 0.00213 0.00000 -0.00464 -0.00464 2.02712 R10 2.87694 -0.00451 0.00000 -0.01596 -0.01541 2.86153 R11 2.72575 -0.00993 0.00000 -0.02403 -0.02403 2.70172 R12 2.92981 0.00254 0.00000 -0.00189 -0.00308 2.92673 R13 2.08146 0.00021 0.00000 0.00617 0.00617 2.08763 R14 2.09631 -0.00062 0.00000 -0.00204 -0.00204 2.09427 R15 2.08171 0.00019 0.00000 0.00469 0.00469 2.08640 R16 2.09355 0.00048 0.00000 -0.00201 -0.00201 2.09154 R17 2.90735 0.00303 0.00000 0.00862 0.00856 2.91591 R18 2.88696 0.00279 0.00000 0.01348 0.01312 2.90008 R19 2.09389 0.00032 0.00000 -0.00627 -0.00627 2.08762 R20 2.08482 0.00049 0.00000 0.00336 0.00336 2.08818 R21 2.91152 -0.00451 0.00000 -0.02648 -0.02535 2.88617 R22 2.09595 -0.00039 0.00000 -0.00071 -0.00071 2.09524 R23 2.09236 -0.00035 0.00000 -0.00466 -0.00466 2.08770 R24 2.63266 -0.00705 0.00000 -0.00601 -0.00456 2.62809 R25 2.80093 0.00651 0.00000 0.00695 0.00657 2.80750 R26 2.03231 0.00303 0.00000 -0.00316 -0.00316 2.02914 R27 2.91087 0.00259 0.00000 0.00752 0.00589 2.91676 R28 2.08546 -0.00037 0.00000 0.00020 0.00020 2.08566 R29 2.11074 -0.00105 0.00000 -0.00159 -0.00159 2.10915 R30 2.10272 0.00056 0.00000 -0.00150 -0.00150 2.10122 R31 2.08077 0.00027 0.00000 -0.00150 -0.00150 2.07927 A1 1.90060 0.00466 0.00000 0.01819 0.01610 1.91670 A2 1.91829 -0.00066 0.00000 0.01083 0.01117 1.92946 A3 1.92747 -0.00253 0.00000 -0.01941 -0.01879 1.90868 A4 1.91315 -0.00173 0.00000 0.00812 0.00843 1.92158 A5 1.94782 -0.00107 0.00000 -0.02153 -0.02094 1.92688 A6 1.85622 0.00117 0.00000 0.00386 0.00367 1.85990 A7 1.88161 -0.00801 0.00000 0.01622 0.01730 1.89891 A8 1.92560 -0.00057 0.00000 -0.00528 -0.00624 1.91936 A9 1.92827 0.00420 0.00000 0.00441 0.00473 1.93300 A10 1.90845 0.00105 0.00000 0.00160 0.00130 1.90975 A11 1.99652 0.00387 0.00000 -0.01560 -0.01606 1.98047 A12 1.82303 -0.00028 0.00000 -0.00222 -0.00209 1.82094 A13 2.03218 -0.00058 0.00000 -0.00683 -0.00899 2.02319 A14 2.10284 -0.00157 0.00000 0.03168 0.02376 2.12660 A15 2.10188 0.00226 0.00000 0.03264 0.02489 2.12677 A16 1.97817 0.00413 0.00000 -0.00026 -0.00368 1.97449 A17 2.11291 -0.01587 0.00000 -0.05655 -0.06095 2.05196 A18 2.00738 0.01458 0.00000 -0.04121 -0.04754 1.95984 A19 1.86546 -0.00525 0.00000 0.01463 0.01437 1.87984 A20 2.00476 0.00192 0.00000 -0.01072 -0.01068 1.99408 A21 1.86978 0.00288 0.00000 0.01751 0.01726 1.88704 A22 1.92703 0.00426 0.00000 -0.01283 -0.01211 1.91492 A23 1.93475 -0.00306 0.00000 0.01198 0.01098 1.94572 A24 1.86193 -0.00092 0.00000 -0.01888 -0.01880 1.84313 A25 1.94985 -0.00188 0.00000 0.02427 0.02173 1.97158 A26 1.94851 0.00070 0.00000 -0.01486 -0.01404 1.93447 A27 1.88404 0.00069 0.00000 0.00296 0.00337 1.88741 A28 1.91406 -0.00025 0.00000 -0.01811 -0.01724 1.89681 A29 1.90221 0.00138 0.00000 0.00869 0.00917 1.91138 A30 1.86234 -0.00054 0.00000 -0.00323 -0.00356 1.85877 A31 1.93926 0.00073 0.00000 -0.02103 -0.02382 1.91544 A32 1.92645 -0.00045 0.00000 0.00978 0.01188 1.93833 A33 1.90884 -0.00038 0.00000 -0.00043 -0.00132 1.90752 A34 1.86609 0.00122 0.00000 0.03234 0.03294 1.89903 A35 1.96408 -0.00108 0.00000 -0.01711 -0.01625 1.94783 A36 1.85699 -0.00005 0.00000 -0.00147 -0.00173 1.85526 A37 1.99245 -0.00297 0.00000 -0.02506 -0.02769 1.96476 A38 1.91636 -0.00101 0.00000 0.00981 0.01021 1.92657 A39 1.91991 0.00167 0.00000 0.00644 0.00739 1.92730 A40 1.83859 -0.00126 0.00000 -0.00620 -0.00570 1.83290 A41 1.93024 0.00389 0.00000 0.02085 0.02209 1.95233 A42 1.86014 -0.00035 0.00000 -0.00521 -0.00556 1.85457 A43 2.01627 0.00760 0.00000 -0.00124 -0.00285 2.01342 A44 2.08985 -0.01156 0.00000 0.03449 0.03331 2.12315 A45 1.92639 0.01177 0.00000 0.03677 0.03433 1.96072 A46 2.06408 -0.00283 0.00000 -0.01266 -0.01613 2.04795 A47 2.06383 0.00519 0.00000 0.03032 0.03184 2.09567 A48 2.10655 -0.00148 0.00000 -0.00605 -0.00494 2.10161 A49 1.92256 0.00335 0.00000 0.00305 -0.00371 1.91885 A50 1.94331 -0.00189 0.00000 -0.00864 -0.00600 1.93731 A51 1.91332 -0.00096 0.00000 -0.00473 -0.00341 1.90991 A52 1.99192 0.00177 0.00000 -0.01228 -0.01027 1.98165 A53 1.84294 -0.00291 0.00000 0.01461 0.01636 1.85930 A54 1.84432 0.00032 0.00000 0.00961 0.00875 1.85307 A55 1.98094 -0.00019 0.00000 -0.02220 -0.02723 1.95371 A56 1.85993 -0.00099 0.00000 0.00384 0.00561 1.86554 A57 1.94933 0.00113 0.00000 0.00830 0.00937 1.95870 A58 1.86396 -0.00042 0.00000 0.00971 0.00983 1.87379 A59 1.94277 0.00067 0.00000 -0.00248 0.00035 1.94312 A60 1.85848 -0.00038 0.00000 0.00510 0.00430 1.86278 D1 -0.56171 0.00281 0.00000 -0.00297 -0.00286 -0.56457 D2 1.52125 -0.00110 0.00000 0.00574 0.00560 1.52685 D3 -2.75495 0.00068 0.00000 0.00251 0.00215 -2.75280 D4 1.53426 0.00317 0.00000 0.02474 0.02490 1.55916 D5 -2.66596 -0.00074 0.00000 0.03345 0.03336 -2.63260 D6 -0.65898 0.00104 0.00000 0.03023 0.02991 -0.62907 D7 -2.70628 0.00269 0.00000 0.02441 0.02478 -2.68150 D8 -0.62332 -0.00122 0.00000 0.03312 0.03324 -0.59008 D9 1.38366 0.00056 0.00000 0.02989 0.02979 1.41345 D10 1.17131 0.00208 0.00000 -0.07384 -0.07363 1.09769 D11 -2.96137 0.00089 0.00000 -0.09055 -0.09066 -3.05203 D12 -0.91982 0.00105 0.00000 -0.10107 -0.10082 -1.02064 D13 -0.92783 0.00107 0.00000 -0.10312 -0.10292 -1.03075 D14 1.22267 -0.00011 0.00000 -0.11982 -0.11996 1.10271 D15 -3.01897 0.00005 0.00000 -0.13034 -0.13011 3.13411 D16 -2.97956 0.00138 0.00000 -0.09992 -0.09997 -3.07953 D17 -0.82906 0.00019 0.00000 -0.11662 -0.11701 -0.94607 D18 1.21249 0.00035 0.00000 -0.12714 -0.12716 1.08532 D19 -0.55165 -0.00554 0.00000 0.03905 0.03766 -0.51398 D20 2.26921 -0.00474 0.00000 0.23786 0.23718 2.50639 D21 -2.64547 -0.00073 0.00000 0.03493 0.03411 -2.61137 D22 0.17538 0.00007 0.00000 0.23374 0.23362 0.40900 D23 1.60056 -0.00350 0.00000 0.04633 0.04570 1.64626 D24 -1.86177 -0.00270 0.00000 0.24514 0.24521 -1.61656 D25 1.18768 0.01190 0.00000 0.00259 0.00288 1.19056 D26 -1.30628 0.00157 0.00000 0.16719 0.16690 -1.13939 D27 -1.63336 0.01184 0.00000 -0.19593 -0.19643 -1.82979 D28 2.15585 0.00151 0.00000 -0.03133 -0.03241 2.12344 D29 -0.51047 -0.00394 0.00000 -0.08186 -0.08279 -0.59326 D30 1.63355 -0.00113 0.00000 -0.09448 -0.09473 1.53882 D31 -2.58514 0.00087 0.00000 -0.11248 -0.11288 -2.69802 D32 2.02427 -0.00582 0.00000 -0.24322 -0.24434 1.77993 D33 -2.11489 -0.00301 0.00000 -0.25584 -0.25628 -2.37118 D34 -0.05040 -0.00102 0.00000 -0.27384 -0.27443 -0.32483 D35 -2.80249 -0.00548 0.00000 -0.10238 -0.09939 -2.90187 D36 -0.43205 0.00997 0.00000 0.00301 0.00575 -0.42630 D37 0.99676 -0.01215 0.00000 0.05092 0.04819 1.04494 D38 -2.91599 0.00331 0.00000 0.15631 0.15332 -2.76267 D39 -0.59116 0.00191 0.00000 0.10723 0.10722 -0.48394 D40 -2.76109 0.00251 0.00000 0.12240 0.12272 -2.63836 D41 1.48925 0.00251 0.00000 0.13151 0.13153 1.62077 D42 -2.78288 0.00035 0.00000 0.11889 0.11863 -2.66425 D43 1.33038 0.00095 0.00000 0.13406 0.13414 1.46452 D44 -0.70247 0.00095 0.00000 0.14317 0.14294 -0.55953 D45 1.44081 0.00071 0.00000 0.14288 0.14270 1.58350 D46 -0.72912 0.00131 0.00000 0.15805 0.15820 -0.57092 D47 -2.76197 0.00131 0.00000 0.16716 0.16700 -2.59496 D48 0.60053 0.00395 0.00000 -0.05643 -0.05612 0.54441 D49 2.66029 -0.00027 0.00000 -0.07365 -0.07404 2.58625 D50 -1.58111 -0.00032 0.00000 -0.07038 -0.07028 -1.65139 D51 2.66766 0.00565 0.00000 -0.02322 -0.02279 2.64487 D52 -1.55576 0.00142 0.00000 -0.04044 -0.04071 -1.59647 D53 0.48602 0.00138 0.00000 -0.03717 -0.03695 0.44907 D54 -1.57819 0.00510 0.00000 -0.01958 -0.01874 -1.59694 D55 0.48157 0.00087 0.00000 -0.03681 -0.03667 0.44490 D56 2.52335 0.00083 0.00000 -0.03354 -0.03291 2.49045 D57 -0.93934 0.00292 0.00000 -0.11630 -0.11386 -1.05320 D58 1.10732 0.00166 0.00000 -0.11435 -0.11347 0.99385 D59 3.13024 0.00121 0.00000 -0.10164 -0.09993 3.03031 D60 -3.04252 0.00227 0.00000 -0.13630 -0.13483 3.10583 D61 -0.99586 0.00101 0.00000 -0.13435 -0.13445 -1.13031 D62 1.02706 0.00057 0.00000 -0.12164 -0.12090 0.90615 D63 1.20794 0.00217 0.00000 -0.14505 -0.14385 1.06410 D64 -3.02858 0.00091 0.00000 -0.14310 -0.14346 3.11114 D65 -1.00567 0.00047 0.00000 -0.13039 -0.12992 -1.13558 D66 2.77965 -0.00166 0.00000 0.21726 0.21722 2.99688 D67 0.33981 -0.00582 0.00000 0.12049 0.12036 0.46017 D68 0.67595 0.00219 0.00000 0.22393 0.22415 0.90009 D69 -1.76390 -0.00198 0.00000 0.12715 0.12728 -1.63661 D70 -1.32738 0.00143 0.00000 0.22345 0.22326 -1.10412 D71 2.51596 -0.00273 0.00000 0.12667 0.12640 2.64236 D72 2.79903 -0.00312 0.00000 -0.09225 -0.09273 2.70630 D73 -0.67021 -0.00052 0.00000 -0.05567 -0.05626 -0.72647 D74 -1.07801 0.01059 0.00000 -0.00703 -0.00533 -1.08334 D75 1.73594 0.01319 0.00000 0.02955 0.03114 1.76708 D76 0.73046 -0.00814 0.00000 -0.18037 -0.18093 0.54953 D77 2.95850 -0.00466 0.00000 -0.20080 -0.20170 2.75681 D78 -1.29021 -0.00598 0.00000 -0.19705 -0.19661 -1.48682 D79 -2.07516 -0.01209 0.00000 -0.22490 -0.22468 -2.29984 D80 0.15288 -0.00861 0.00000 -0.24533 -0.24545 -0.09257 D81 2.18734 -0.00993 0.00000 -0.24159 -0.24036 1.94699 D82 0.31633 -0.00225 0.00000 0.20543 0.20578 0.52211 D83 -1.72797 -0.00066 0.00000 0.20695 0.20799 -1.51998 D84 2.53338 -0.00030 0.00000 0.19653 0.19689 2.73027 D85 -1.88455 -0.00384 0.00000 0.22414 0.22462 -1.65993 D86 2.35433 -0.00225 0.00000 0.22566 0.22683 2.58116 D87 0.33250 -0.00190 0.00000 0.21524 0.21573 0.54823 D88 2.38080 -0.00332 0.00000 0.20968 0.20912 2.58992 D89 0.33649 -0.00173 0.00000 0.21121 0.21133 0.54783 D90 -1.68534 -0.00137 0.00000 0.20079 0.20023 -1.48511 Item Value Threshold Converged? Maximum Force 0.015874 0.000450 NO RMS Force 0.004193 0.000300 NO Maximum Displacement 1.186715 0.001800 NO RMS Displacement 0.244894 0.001200 NO Predicted change in Energy=-3.728474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291578 -0.720470 -0.899807 2 6 0 -2.109043 -1.441595 0.463122 3 6 0 -1.576475 -0.472561 1.448192 4 6 0 -0.771037 0.567207 0.921034 5 6 0 -1.548578 1.547981 0.068688 6 6 0 -2.660538 0.757071 -0.663881 7 1 0 -1.367762 -0.789641 -1.501983 8 1 0 -3.085527 -1.831472 0.819622 9 1 0 -1.996930 2.384488 0.634071 10 1 0 -2.883848 1.263468 -1.619223 11 6 0 2.838000 0.870574 -0.378391 12 6 0 1.443976 1.354880 0.072266 13 6 0 0.475998 0.200946 0.325418 14 6 0 1.133615 -0.974070 0.673266 15 6 0 2.061608 -1.558885 -0.328739 16 6 0 2.701482 -0.435725 -1.172189 17 1 0 3.333232 1.624652 -1.015980 18 1 0 1.515171 1.888093 1.041774 19 1 0 2.799602 -2.221702 0.155160 20 1 0 2.015416 -0.227103 -2.021984 21 1 0 -1.475829 -2.349129 0.347295 22 1 0 -3.082936 -1.226888 -1.478477 23 1 0 -3.591592 0.788569 -0.066268 24 1 0 -0.844258 2.015967 -0.647636 25 1 0 1.035986 2.082721 -0.651815 26 1 0 3.484200 0.741923 0.508703 27 1 0 3.658058 -0.758962 -1.609395 28 1 0 1.485963 -2.200054 -1.038134 29 1 0 1.180437 -1.280363 1.701366 30 1 0 -1.876140 -0.489814 2.478046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552712 0.000000 3 C 2.466969 1.480885 0.000000 4 C 2.699189 2.456670 1.416948 0.000000 5 C 2.576025 3.067126 2.446712 1.514259 0.000000 6 C 1.541078 2.531484 2.673582 2.473503 1.548758 7 H 1.104914 2.199131 2.974497 2.840444 2.822087 8 H 2.195705 1.110233 2.125789 3.334788 3.787720 9 H 3.475683 3.831541 3.000384 2.210808 1.104727 10 H 2.191884 3.500549 3.759263 3.376633 2.170930 11 C 5.395912 5.525170 4.962661 3.847816 4.461034 12 C 4.382508 4.538390 3.788910 2.499424 2.998780 13 C 3.163806 3.065835 2.434518 1.429686 2.445265 14 C 3.777674 3.282921 2.862972 2.462646 3.731007 15 C 4.469820 4.246780 4.192044 3.755807 4.779541 16 C 5.008585 5.179495 5.016839 4.176823 4.851585 17 H 6.095210 6.419344 5.880108 4.659962 5.001445 18 H 5.006564 4.955461 3.911028 2.643117 3.232512 19 H 5.411726 4.979780 4.886868 4.595002 5.755403 20 H 4.478045 4.966075 5.000405 4.129964 4.497097 21 H 2.207542 1.112653 2.177984 3.054656 3.907734 22 H 1.103434 2.182744 3.376956 3.784351 3.528155 23 H 2.159172 2.729804 2.818640 2.996547 2.183764 24 H 3.105868 3.845542 3.334877 2.136584 1.108240 25 H 4.357989 4.853359 4.214789 2.834778 2.735880 26 H 6.122264 6.004515 5.288482 4.278737 5.115877 27 H 5.991925 6.166099 6.068872 5.270549 5.936919 28 H 4.059325 3.969018 4.306342 4.073098 4.947854 29 H 4.374297 3.518512 2.883956 2.798336 4.255900 30 H 3.411112 2.240547 1.072705 2.182391 3.172524 6 7 8 9 10 6 C 0.000000 7 H 2.183117 0.000000 8 H 3.013628 3.070176 0.000000 9 H 2.184844 3.877328 4.358187 0.000000 10 H 1.104076 2.554901 3.945542 2.668453 0.000000 11 C 5.507115 4.659099 6.620005 5.166582 5.868013 12 C 4.212639 3.870801 5.588183 3.635321 4.647532 13 C 3.335543 2.778508 4.130306 3.313382 4.024816 14 C 4.379544 3.320031 4.307867 4.591488 5.138296 15 C 5.270165 3.705242 5.280724 5.740117 5.838542 16 C 5.516557 4.097898 6.277332 5.769858 5.855169 17 H 6.066462 5.307010 7.517626 5.631222 6.256712 18 H 4.650271 4.685324 5.920384 3.570363 5.179038 19 H 6.273520 4.707850 5.935364 6.667314 6.899018 20 H 4.967655 3.468825 6.055440 5.474848 5.136809 21 H 3.474837 2.421469 1.755617 4.770841 4.347479 22 H 2.185883 1.770187 2.376297 4.322535 2.502264 23 H 1.106794 3.081791 2.811676 2.362283 1.771468 24 H 2.209967 2.979160 4.688168 1.762735 2.381210 25 H 3.927058 3.840735 5.871363 3.308043 4.119727 26 H 6.255637 5.470839 7.062602 5.723332 6.734398 27 H 6.566355 5.027062 7.247506 6.847870 6.847398 28 H 5.106675 3.216857 4.948296 5.995402 5.606148 29 H 4.949608 4.122568 4.390859 4.966479 5.832306 30 H 3.470116 4.023553 2.452149 3.417082 4.569145 11 12 13 14 15 11 C 0.000000 12 C 1.543031 0.000000 13 C 2.553978 1.527295 0.000000 14 C 2.722797 2.425187 1.390727 0.000000 15 C 2.550985 3.005379 2.457456 1.485663 0.000000 16 C 1.534656 2.517192 2.756984 2.480671 1.543482 17 H 1.104721 2.196894 3.462669 3.800688 3.496318 18 H 2.191367 1.108752 2.107015 2.910904 3.749474 19 H 3.138204 3.825772 3.361153 2.144886 1.103684 20 H 2.140779 2.686093 2.839600 2.932560 2.154729 21 H 5.431595 4.724467 3.211385 2.967531 3.687135 22 H 6.377070 5.437212 4.237778 4.740593 5.281900 23 H 6.437686 5.069206 4.128438 5.097194 6.126835 24 H 3.865675 2.488235 2.446264 3.820613 4.617935 25 H 2.188907 1.104763 2.193090 3.333068 3.797048 26 H 1.105017 2.174559 3.061949 2.914955 2.831748 27 H 2.200739 3.492631 3.845833 3.410224 2.197410 28 H 3.419360 3.724555 2.940086 2.134497 1.116112 29 H 3.420444 3.109329 2.140968 1.073777 2.230552 30 H 5.677412 4.495981 3.262439 3.542649 4.952456 16 17 18 19 20 16 C 0.000000 17 H 2.160709 0.000000 18 H 3.421856 2.758460 0.000000 19 H 2.227374 4.055955 4.396164 0.000000 20 H 1.111918 2.485494 3.756449 3.055050 0.000000 21 H 4.839408 6.385650 5.232823 4.281643 4.722845 22 H 5.846302 7.036505 6.098965 6.185684 5.223808 23 H 6.505746 7.039473 5.340013 7.068106 6.024529 24 H 4.342606 4.211916 2.904714 5.646241 3.885606 25 H 3.063860 2.370608 1.770803 4.721187 2.858659 26 H 2.196565 1.768236 2.339860 3.062146 3.082322 27 H 1.100304 2.477755 4.315966 2.447490 1.775212 28 H 2.146698 4.247502 4.586918 1.774843 2.267337 29 H 3.359213 4.523009 3.253647 2.428697 3.958520 30 H 5.855064 6.619422 4.383869 5.500710 5.955124 21 22 23 24 25 21 H 0.000000 22 H 2.678743 0.000000 23 H 3.806920 2.512993 0.000000 24 H 4.521375 4.027169 3.064691 0.000000 25 H 5.191216 5.348122 4.840678 1.881433 0.000000 26 H 5.846584 7.138094 7.099267 4.657881 3.022961 27 H 5.719621 6.758484 7.571890 5.375506 3.983388 28 H 3.273201 4.692099 5.971428 4.832934 4.323642 29 H 3.167257 5.318892 5.493384 4.525813 4.107147 30 H 2.856118 4.201633 3.324240 4.136859 4.989433 26 27 28 29 30 26 H 0.000000 27 H 2.601773 0.000000 28 H 3.878258 2.668536 0.000000 29 H 3.289287 4.167926 2.905863 0.000000 30 H 5.841981 6.885272 5.156761 3.251286 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.171885 -0.620779 1.160703 2 6 0 2.122255 -1.439794 -0.157502 3 6 0 1.694551 -0.546554 -1.258507 4 6 0 0.845528 0.526701 -0.891049 5 6 0 1.539094 1.569063 -0.039329 6 6 0 2.569204 0.836625 0.855691 7 1 0 1.192545 -0.648359 1.671554 8 1 0 3.127511 -1.851995 -0.385907 9 1 0 2.045184 2.363344 -0.616748 10 1 0 2.698887 1.411893 1.789091 11 6 0 -2.873253 0.914276 0.017874 12 6 0 -1.439175 1.368189 -0.326114 13 6 0 -0.456140 0.201476 -0.397195 14 6 0 -1.081348 -0.997525 -0.722208 15 6 0 -2.106898 -1.510252 0.222543 16 6 0 -2.822195 -0.330332 0.914263 17 1 0 -3.425877 1.711482 0.546530 18 1 0 -1.411330 1.829140 -1.334122 19 1 0 -2.796235 -2.208546 -0.282748 20 1 0 -2.222932 -0.058498 1.810562 21 1 0 1.476522 -2.338170 -0.039412 22 1 0 2.899561 -1.081556 1.850441 23 1 0 3.555120 0.826986 0.352829 24 1 0 0.769292 2.086115 0.567514 25 1 0 -1.101754 2.147953 0.380014 26 1 0 -3.428778 0.719588 -0.917300 27 1 0 -3.818918 -0.623413 1.276637 28 1 0 -1.607462 -2.096473 1.030388 29 1 0 -1.027278 -1.378049 -1.724842 30 1 0 2.094891 -0.638007 -2.249497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7054446 0.6636073 0.5912043 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.9625478757 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 -0.017073 0.007437 -0.002224 Ang= -2.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142019380687 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 1.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003299139 -0.000015233 0.002899636 2 6 0.009406643 -0.017648442 -0.001294257 3 6 0.012616761 0.006854314 0.008849373 4 6 -0.012831716 -0.017060913 -0.031734286 5 6 -0.002065923 0.017538577 0.021972412 6 6 -0.000072704 0.001058757 -0.004138327 7 1 0.000772918 -0.000081112 0.001062098 8 1 0.000296775 0.001239623 0.000861098 9 1 -0.000124074 -0.000880830 0.001219146 10 1 0.000096251 -0.001297030 -0.000712349 11 6 -0.001835669 0.000669295 -0.000536857 12 6 -0.002845953 -0.002718977 -0.025285394 13 6 0.026626533 0.005596071 0.042218786 14 6 -0.007214981 0.011933278 -0.005725846 15 6 0.006554883 0.000964836 -0.000495031 16 6 -0.000946853 -0.000513980 -0.002181879 17 1 -0.000720566 0.001761320 0.001450488 18 1 0.000967384 0.000837629 -0.000232556 19 1 0.002812780 0.001945521 -0.001891408 20 1 0.002279111 -0.000973565 -0.002349854 21 1 -0.000772592 0.002078818 -0.001883436 22 1 -0.000012151 0.000391376 -0.000321680 23 1 -0.000103236 0.001578729 0.000326470 24 1 -0.002765018 0.001897608 -0.002617616 25 1 -0.000000918 0.000150846 -0.001260454 26 1 0.000483497 -0.002228458 -0.000864435 27 1 0.000887618 0.000321477 0.001993929 28 1 -0.000455750 -0.001958173 0.004510169 29 1 -0.015218517 -0.017307854 -0.002161545 30 1 -0.012515394 0.005866490 -0.001676394 ------------------------------------------------------------------- Cartesian Forces: Max 0.042218786 RMS 0.008993168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018395440 RMS 0.004179322 Search for a saddle point. Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00782 0.00015 0.00122 0.00245 0.00277 Eigenvalues --- 0.00862 0.00987 0.01162 0.01619 0.02217 Eigenvalues --- 0.02597 0.02810 0.03064 0.03068 0.03146 Eigenvalues --- 0.03158 0.03190 0.03276 0.03343 0.03393 Eigenvalues --- 0.03456 0.03862 0.04049 0.04240 0.04517 Eigenvalues --- 0.04667 0.05688 0.05877 0.06063 0.06599 Eigenvalues --- 0.06673 0.06804 0.06837 0.06947 0.07281 Eigenvalues --- 0.07327 0.07423 0.07504 0.08134 0.08245 Eigenvalues --- 0.08555 0.08994 0.09297 0.09523 0.09636 Eigenvalues --- 0.09969 0.11052 0.12798 0.14916 0.15513 Eigenvalues --- 0.16526 0.16951 0.21492 0.23722 0.24439 Eigenvalues --- 0.24494 0.24698 0.25115 0.25238 0.25397 Eigenvalues --- 0.25402 0.25436 0.25436 0.25453 0.25467 Eigenvalues --- 0.26061 0.26100 0.26988 0.27064 0.27446 Eigenvalues --- 0.27503 0.31316 0.31450 0.34256 0.34405 Eigenvalues --- 0.34487 0.34710 0.38061 0.39104 0.42319 Eigenvalues --- 0.43176 0.45599 0.53287 0.59135 Eigenvectors required to have negative eigenvalues: D73 D81 D80 D79 D75 1 -0.28423 0.27901 0.27245 0.26853 -0.25210 D27 D72 D78 D77 D76 1 -0.19281 -0.17168 0.16303 0.15647 0.15255 RFO step: Lambda0=2.019883006D-02 Lambda=-3.78874250D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.18265802 RMS(Int)= 0.00882384 Iteration 2 RMS(Cart)= 0.01879802 RMS(Int)= 0.00162720 Iteration 3 RMS(Cart)= 0.00014454 RMS(Int)= 0.00162520 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00162520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93420 0.00146 0.00000 0.00405 0.00459 2.93879 R2 2.91222 0.00672 0.00000 0.01979 0.01916 2.93138 R3 2.08799 0.00007 0.00000 -0.00146 -0.00146 2.08653 R4 2.08519 0.00000 0.00000 -0.00041 -0.00041 2.08478 R5 2.79847 0.00275 0.00000 0.00640 0.00702 2.80549 R6 2.09804 -0.00042 0.00000 -0.00161 -0.00161 2.09643 R7 2.10261 -0.00194 0.00000 0.00196 0.00196 2.10457 R8 2.67764 -0.00411 0.00000 0.03249 0.03204 2.70968 R9 2.02712 0.00179 0.00000 -0.00121 -0.00121 2.02591 R10 2.86153 0.00071 0.00000 -0.03355 -0.03354 2.82800 R11 2.70172 0.00731 0.00000 -0.03425 -0.03425 2.66747 R12 2.92673 0.00347 0.00000 0.00817 0.00808 2.93481 R13 2.08763 0.00001 0.00000 -0.00468 -0.00468 2.08295 R14 2.09427 0.00074 0.00000 0.00342 0.00342 2.09769 R15 2.08640 0.00000 0.00000 -0.00263 -0.00263 2.08377 R16 2.09154 0.00031 0.00000 -0.00055 -0.00055 2.09099 R17 2.91591 0.00027 0.00000 0.00361 0.00354 2.91944 R18 2.90008 -0.00235 0.00000 0.00448 0.00469 2.90477 R19 2.08762 0.00004 0.00000 -0.00060 -0.00060 2.08702 R20 2.08818 -0.00015 0.00000 0.00165 0.00165 2.08983 R21 2.88617 0.00315 0.00000 -0.02961 -0.02915 2.85702 R22 2.09524 0.00026 0.00000 0.00419 0.00419 2.09943 R23 2.08770 0.00093 0.00000 -0.00627 -0.00627 2.08143 R24 2.62809 -0.00444 0.00000 -0.00493 -0.00412 2.62398 R25 2.80750 0.00719 0.00000 0.01936 0.01885 2.82635 R26 2.02914 0.00220 0.00000 0.00052 0.00052 2.02967 R27 2.91676 0.00091 0.00000 0.01283 0.01201 2.92877 R28 2.08566 -0.00012 0.00000 -0.00723 -0.00723 2.07843 R29 2.10915 -0.00151 0.00000 0.01192 0.01192 2.12107 R30 2.10122 0.00021 0.00000 0.00256 0.00256 2.10378 R31 2.07927 -0.00012 0.00000 -0.00170 -0.00170 2.07757 A1 1.91670 0.00299 0.00000 0.01354 0.01275 1.92945 A2 1.92946 -0.00038 0.00000 -0.00206 -0.00161 1.92784 A3 1.90868 -0.00169 0.00000 -0.00823 -0.00816 1.90052 A4 1.92158 -0.00108 0.00000 -0.00553 -0.00565 1.91593 A5 1.92688 -0.00071 0.00000 -0.00496 -0.00434 1.92255 A6 1.85990 0.00075 0.00000 0.00678 0.00663 1.86653 A7 1.89891 -0.00665 0.00000 -0.02120 -0.02090 1.87801 A8 1.91936 -0.00122 0.00000 -0.00904 -0.00898 1.91039 A9 1.93300 0.00398 0.00000 0.01922 0.01878 1.95178 A10 1.90975 0.00058 0.00000 -0.00394 -0.00472 1.90503 A11 1.98047 0.00372 0.00000 0.00862 0.00897 1.98944 A12 1.82094 -0.00018 0.00000 0.00686 0.00695 1.82789 A13 2.02319 -0.00018 0.00000 -0.03621 -0.03693 1.98627 A14 2.12660 -0.00240 0.00000 -0.00399 -0.00402 2.12258 A15 2.12677 0.00246 0.00000 0.04484 0.04480 2.17157 A16 1.97449 0.00285 0.00000 0.05929 0.06047 2.03496 A17 2.05196 -0.01469 0.00000 -0.15786 -0.15844 1.89352 A18 1.95984 0.01840 0.00000 0.08392 0.08582 2.04566 A19 1.87984 -0.00654 0.00000 -0.04184 -0.04323 1.83661 A20 1.99408 0.00170 0.00000 0.03029 0.03146 2.02554 A21 1.88704 0.00415 0.00000 0.00016 -0.00093 1.88612 A22 1.91492 0.00497 0.00000 0.03689 0.03708 1.95201 A23 1.94572 -0.00340 0.00000 -0.01591 -0.01560 1.93012 A24 1.84313 -0.00085 0.00000 -0.00972 -0.00972 1.83340 A25 1.97158 -0.00023 0.00000 -0.02135 -0.02277 1.94881 A26 1.93447 0.00004 0.00000 0.00613 0.00702 1.94149 A27 1.88741 0.00015 0.00000 0.00526 0.00521 1.89262 A28 1.89681 -0.00036 0.00000 0.00632 0.00657 1.90339 A29 1.91138 0.00047 0.00000 0.00496 0.00556 1.91694 A30 1.85877 -0.00003 0.00000 -0.00013 -0.00040 1.85838 A31 1.91544 0.00158 0.00000 0.01484 0.01189 1.92733 A32 1.93833 0.00004 0.00000 0.00135 0.00193 1.94026 A33 1.90752 -0.00105 0.00000 -0.01017 -0.00904 1.89848 A34 1.89903 0.00004 0.00000 0.00239 0.00321 1.90224 A35 1.94783 -0.00102 0.00000 -0.01022 -0.00932 1.93851 A36 1.85526 0.00037 0.00000 0.00128 0.00082 1.85608 A37 1.96476 -0.00015 0.00000 -0.03458 -0.03568 1.92908 A38 1.92657 -0.00305 0.00000 -0.01053 -0.00970 1.91686 A39 1.92730 0.00182 0.00000 0.03404 0.03342 1.96072 A40 1.83290 -0.00053 0.00000 -0.00794 -0.00835 1.82455 A41 1.95233 0.00145 0.00000 0.02457 0.02520 1.97753 A42 1.85457 0.00022 0.00000 -0.00698 -0.00696 1.84762 A43 2.01342 0.01273 0.00000 0.06380 0.06088 2.07431 A44 2.12315 -0.01395 0.00000 -0.06812 -0.07841 2.04475 A45 1.96072 0.00701 0.00000 0.10669 0.10498 2.06570 A46 2.04795 -0.00120 0.00000 -0.05760 -0.05716 1.99079 A47 2.09567 0.00338 0.00000 0.03409 0.03379 2.12946 A48 2.10161 -0.00156 0.00000 0.01164 0.01022 2.11183 A49 1.91885 0.00336 0.00000 0.02750 0.02371 1.94256 A50 1.93731 -0.00092 0.00000 0.00638 0.00649 1.94380 A51 1.90991 -0.00133 0.00000 -0.03224 -0.03093 1.87898 A52 1.98165 0.00121 0.00000 0.02073 0.02053 2.00218 A53 1.85930 -0.00287 0.00000 -0.03226 -0.03043 1.82887 A54 1.85307 0.00022 0.00000 0.00468 0.00443 1.85751 A55 1.95371 0.00153 0.00000 0.03566 0.03236 1.98607 A56 1.86554 -0.00065 0.00000 -0.01686 -0.01611 1.84943 A57 1.95870 -0.00038 0.00000 -0.00514 -0.00407 1.95463 A58 1.87379 -0.00135 0.00000 -0.01744 -0.01619 1.85760 A59 1.94312 0.00076 0.00000 -0.00065 0.00003 1.94315 A60 1.86278 -0.00013 0.00000 0.00113 0.00053 1.86331 D1 -0.56457 0.00242 0.00000 0.01065 0.01119 -0.55339 D2 1.52685 -0.00169 0.00000 -0.01262 -0.01211 1.51474 D3 -2.75280 -0.00033 0.00000 0.00147 0.00187 -2.75093 D4 1.55916 0.00281 0.00000 0.01135 0.01151 1.57068 D5 -2.63260 -0.00130 0.00000 -0.01191 -0.01178 -2.64438 D6 -0.62907 0.00005 0.00000 0.00218 0.00220 -0.62687 D7 -2.68150 0.00248 0.00000 0.01347 0.01376 -2.66774 D8 -0.59008 -0.00163 0.00000 -0.00980 -0.00953 -0.59961 D9 1.41345 -0.00027 0.00000 0.00429 0.00445 1.41790 D10 1.09769 0.00199 0.00000 0.06625 0.06636 1.16404 D11 -3.05203 0.00139 0.00000 0.06371 0.06375 -2.98829 D12 -1.02064 0.00145 0.00000 0.07004 0.07032 -0.95033 D13 -1.03075 0.00121 0.00000 0.06355 0.06372 -0.96703 D14 1.10271 0.00060 0.00000 0.06100 0.06111 1.16383 D15 3.13411 0.00067 0.00000 0.06733 0.06768 -3.08140 D16 -3.07953 0.00137 0.00000 0.06159 0.06162 -3.01791 D17 -0.94607 0.00077 0.00000 0.05905 0.05902 -0.88705 D18 1.08532 0.00083 0.00000 0.06538 0.06558 1.15091 D19 -0.51398 -0.00592 0.00000 -0.01294 -0.01198 -0.52597 D20 2.50639 -0.00680 0.00000 0.03251 0.03276 2.53914 D21 -2.61137 -0.00076 0.00000 0.01327 0.01383 -2.59754 D22 0.40900 -0.00164 0.00000 0.05872 0.05857 0.46757 D23 1.64626 -0.00316 0.00000 0.00210 0.00281 1.64907 D24 -1.61656 -0.00404 0.00000 0.04754 0.04755 -1.56901 D25 1.19056 0.01229 0.00000 0.02313 0.02302 1.21359 D26 -1.13939 -0.00377 0.00000 -0.00372 -0.00247 -1.14186 D27 -1.82979 0.01353 0.00000 -0.01862 -0.01925 -1.84904 D28 2.12344 -0.00253 0.00000 -0.04547 -0.04474 2.07870 D29 -0.59326 -0.00506 0.00000 0.03700 0.03705 -0.55622 D30 1.53882 -0.00237 0.00000 0.07356 0.07295 1.61177 D31 -2.69802 0.00038 0.00000 0.07970 0.07927 -2.61875 D32 1.77993 -0.00504 0.00000 -0.05130 -0.04959 1.73034 D33 -2.37118 -0.00235 0.00000 -0.01473 -0.01369 -2.38486 D34 -0.32483 0.00041 0.00000 -0.00859 -0.00736 -0.33219 D35 -2.90187 -0.00284 0.00000 -0.11859 -0.11675 -3.01862 D36 -0.42630 0.00953 0.00000 0.08547 0.08018 -0.34612 D37 1.04494 -0.01212 0.00000 -0.13565 -0.13036 0.91458 D38 -2.76267 0.00026 0.00000 0.06841 0.06657 -2.69610 D39 -0.48394 0.00155 0.00000 -0.07407 -0.07349 -0.55743 D40 -2.63836 0.00192 0.00000 -0.07193 -0.07169 -2.71005 D41 1.62077 0.00191 0.00000 -0.07803 -0.07802 1.54275 D42 -2.66425 0.00059 0.00000 -0.10761 -0.10692 -2.77117 D43 1.46452 0.00096 0.00000 -0.10548 -0.10512 1.35939 D44 -0.55953 0.00095 0.00000 -0.11157 -0.11146 -0.67099 D45 1.58350 0.00059 0.00000 -0.10901 -0.10829 1.47522 D46 -0.57092 0.00096 0.00000 -0.10688 -0.10649 -0.67740 D47 -2.59496 0.00095 0.00000 -0.11297 -0.11282 -2.70779 D48 0.54441 0.00269 0.00000 0.05866 0.05810 0.60251 D49 2.58625 -0.00007 0.00000 0.02008 0.02047 2.60672 D50 -1.65139 -0.00055 0.00000 0.02582 0.02629 -1.62510 D51 2.64487 0.00379 0.00000 0.07225 0.07132 2.71619 D52 -1.59647 0.00104 0.00000 0.03367 0.03369 -1.56279 D53 0.44907 0.00056 0.00000 0.03941 0.03951 0.48858 D54 -1.59694 0.00362 0.00000 0.06842 0.06795 -1.52898 D55 0.44490 0.00087 0.00000 0.02983 0.03032 0.47522 D56 2.49045 0.00038 0.00000 0.03557 0.03614 2.52659 D57 -1.05320 0.00338 0.00000 0.05911 0.05883 -0.99437 D58 0.99385 0.00220 0.00000 0.04732 0.04677 1.04061 D59 3.03031 0.00144 0.00000 0.03560 0.03559 3.06590 D60 3.10583 0.00233 0.00000 0.04670 0.04684 -3.13051 D61 -1.13031 0.00115 0.00000 0.03492 0.03478 -1.09553 D62 0.90615 0.00039 0.00000 0.02320 0.02360 0.92976 D63 1.06410 0.00246 0.00000 0.04962 0.04930 1.11340 D64 3.11114 0.00127 0.00000 0.03784 0.03724 -3.13480 D65 -1.13558 0.00051 0.00000 0.02612 0.02606 -1.10952 D66 2.99688 -0.00331 0.00000 0.04111 0.04834 3.04522 D67 0.46017 -0.00626 0.00000 -0.07908 -0.08182 0.37834 D68 0.90009 0.00082 0.00000 0.07803 0.08358 0.98367 D69 -1.63661 -0.00213 0.00000 -0.04216 -0.04659 -1.68321 D70 -1.10412 0.00016 0.00000 0.07894 0.08450 -1.01962 D71 2.64236 -0.00279 0.00000 -0.04126 -0.04567 2.59669 D72 2.70630 -0.00174 0.00000 -0.14096 -0.13576 2.57054 D73 -0.72647 0.00026 0.00000 -0.18374 -0.17986 -0.90633 D74 -1.08334 0.01257 0.00000 0.04536 0.04557 -1.03777 D75 1.76708 0.01457 0.00000 0.00258 0.00147 1.76854 D76 0.54953 -0.00748 0.00000 0.03899 0.04019 0.58972 D77 2.75681 -0.00408 0.00000 0.09111 0.09108 2.84789 D78 -1.48682 -0.00516 0.00000 0.08097 0.08156 -1.40526 D79 -2.29984 -0.01035 0.00000 0.07805 0.07951 -2.22033 D80 -0.09257 -0.00696 0.00000 0.13018 0.13040 0.03783 D81 1.94699 -0.00804 0.00000 0.12003 0.12088 2.06786 D82 0.52211 -0.00091 0.00000 -0.12787 -0.12868 0.39343 D83 -1.51998 -0.00015 0.00000 -0.11660 -0.11681 -1.63679 D84 2.73027 0.00039 0.00000 -0.10727 -0.10799 2.62228 D85 -1.65993 -0.00323 0.00000 -0.17346 -0.17355 -1.83349 D86 2.58116 -0.00247 0.00000 -0.16218 -0.16168 2.41948 D87 0.54823 -0.00193 0.00000 -0.15286 -0.15287 0.39536 D88 2.58992 -0.00234 0.00000 -0.17007 -0.17050 2.41942 D89 0.54783 -0.00159 0.00000 -0.15879 -0.15863 0.38920 D90 -1.48511 -0.00104 0.00000 -0.14947 -0.14981 -1.63492 Item Value Threshold Converged? Maximum Force 0.018395 0.000450 NO RMS Force 0.004179 0.000300 NO Maximum Displacement 0.837915 0.001800 NO RMS Displacement 0.192056 0.001200 NO Predicted change in Energy=-1.093528D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.058579 -0.644208 -0.952979 2 6 0 -1.795744 -1.461871 0.343483 3 6 0 -1.448654 -0.499032 1.418893 4 6 0 -0.793587 0.685537 0.945861 5 6 0 -1.625965 1.636985 0.144959 6 6 0 -2.651822 0.747051 -0.608397 7 1 0 -1.123615 -0.519864 -1.527009 8 1 0 -2.717722 -2.009058 0.628567 9 1 0 -2.120362 2.442904 0.711549 10 1 0 -2.987210 1.274431 -1.516856 11 6 0 2.778120 0.806098 -0.428844 12 6 0 1.420758 1.411261 -0.006854 13 6 0 0.461822 0.320656 0.413584 14 6 0 0.986636 -0.902494 0.809240 15 6 0 1.806170 -1.582823 -0.240735 16 6 0 2.569424 -0.554279 -1.113395 17 1 0 3.316390 1.477797 -1.120794 18 1 0 1.552416 2.033325 0.904164 19 1 0 2.434614 -2.374914 0.192088 20 1 0 1.926707 -0.355337 -2.000365 21 1 0 -1.032423 -2.256986 0.184000 22 1 0 -2.757445 -1.207063 -1.594749 23 1 0 -3.551482 0.598408 0.018392 24 1 0 -0.958752 2.157318 -0.573573 25 1 0 1.005965 2.084423 -0.773656 26 1 0 3.417394 0.705944 0.467978 27 1 0 3.512420 -0.973234 -1.492767 28 1 0 1.098694 -2.090408 -0.949017 29 1 0 1.076348 -1.175532 1.844129 30 1 0 -1.739844 -0.664929 2.437228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555142 0.000000 3 C 2.453336 1.484599 0.000000 4 C 2.640837 2.445104 1.433902 0.000000 5 C 2.568358 3.109846 2.493374 1.496512 0.000000 6 C 1.551218 2.553093 2.666504 2.423332 1.553033 7 H 1.104142 2.199517 2.963853 2.770739 2.774856 8 H 2.190564 1.109383 2.124930 3.326231 3.836592 9 H 3.507810 3.935494 3.099438 2.214401 1.102252 10 H 2.204879 3.516788 3.759115 3.350187 2.178546 11 C 5.076589 5.163371 4.794070 3.829026 4.518360 12 C 4.150409 4.327066 3.730348 2.517472 3.058843 13 C 3.025041 2.877310 2.309210 1.411562 2.482686 14 C 3.527812 2.876016 2.542654 2.389498 3.703498 15 C 4.040368 3.650989 3.810885 3.648589 4.721808 16 C 4.631656 4.690513 4.749788 4.133706 4.897589 17 H 5.781121 6.076155 5.750087 4.668045 5.104345 18 H 4.863892 4.872466 3.960327 2.705919 3.291744 19 H 4.949273 4.330415 4.483721 4.511742 5.708402 20 H 4.130735 4.535932 4.806769 4.142905 4.603611 21 H 2.224133 1.113688 2.188289 3.048920 3.939140 22 H 1.103217 2.178656 3.360994 3.727381 3.520716 23 H 2.171731 2.726362 2.754571 2.910974 2.191410 24 H 3.033499 3.826235 3.356504 2.121815 1.110048 25 H 4.107191 4.655510 4.184096 2.855172 2.823315 26 H 5.816211 5.647275 5.102413 4.238059 5.138739 27 H 5.606751 5.638012 5.771905 5.219207 5.991526 28 H 3.472734 3.231622 3.824716 3.857092 4.744892 29 H 4.234842 3.253127 2.648417 2.786956 4.254401 30 H 3.405220 2.240983 1.072064 2.223362 3.250581 6 7 8 9 10 6 C 0.000000 7 H 2.187313 0.000000 8 H 3.021682 3.066819 0.000000 9 H 2.213735 3.844820 4.492626 0.000000 10 H 1.102684 2.587002 3.931509 2.661305 0.000000 11 C 5.433230 4.264701 6.264782 5.289117 5.885757 12 C 4.170005 3.537506 5.406418 3.757649 4.661439 13 C 3.304699 2.643101 3.947566 3.355651 4.065969 14 C 4.238994 3.171376 3.870322 4.566691 5.093248 15 C 5.043529 3.371650 4.626333 5.703594 5.724411 16 C 5.404618 3.716289 5.753671 5.857271 5.863714 17 H 6.034574 4.885622 7.185326 5.817833 6.319303 18 H 4.649511 4.426117 5.886500 3.700561 5.200525 19 H 6.021567 4.365490 5.183718 6.650490 6.755322 20 H 4.910780 3.091214 5.587199 5.618131 5.199664 21 H 3.503510 2.439972 1.760494 4.852925 4.380069 22 H 2.191485 1.773761 2.363876 4.364303 2.493325 23 H 1.106502 3.087609 2.804701 2.435310 1.769857 24 H 2.203758 2.846669 4.679509 1.755687 2.404977 25 H 3.898113 3.447458 5.708648 3.479693 4.141725 26 H 6.164061 5.109143 6.710936 5.808881 6.729167 27 H 6.460601 4.658276 6.662406 6.946744 6.877337 28 H 4.715248 2.781967 4.130425 5.802647 5.323457 29 H 4.859060 4.078518 4.070298 4.959312 5.814726 30 H 3.478682 4.014469 2.456457 3.575107 4.577316 11 12 13 14 15 11 C 0.000000 12 C 1.544903 0.000000 13 C 2.512086 1.511868 0.000000 14 C 2.767951 2.491572 1.388549 0.000000 15 C 2.585927 3.027834 2.420463 1.495638 0.000000 16 C 1.537137 2.531247 2.745754 2.514557 1.549838 17 H 1.104404 2.199706 3.441199 3.849489 3.524580 18 H 2.187543 1.110968 2.088851 2.991345 3.801541 19 H 3.259201 3.924614 3.347696 2.155351 1.099857 20 H 2.131552 2.711261 2.903447 3.012805 2.148849 21 H 4.927301 4.417075 2.988262 2.510412 2.948305 22 H 6.004550 5.180194 4.090354 4.459828 4.775053 23 H 6.348780 5.038307 4.042267 4.844859 5.790453 24 H 3.976299 2.557312 2.523061 3.880612 4.663071 25 H 2.212135 1.101447 2.194654 3.380474 3.791178 26 H 1.105890 2.170136 2.981076 2.934641 2.887347 27 H 2.199353 3.502685 3.822888 3.418161 2.202379 28 H 3.388333 3.640478 2.841745 2.124892 1.122420 29 H 3.462556 3.199414 2.159324 1.074055 2.246148 30 H 5.548900 4.502611 3.148626 3.184411 4.537425 16 17 18 19 20 16 C 0.000000 17 H 2.165027 0.000000 18 H 3.435192 2.742384 0.000000 19 H 2.244364 4.164680 4.551691 0.000000 20 H 1.113274 2.462771 3.779164 3.023823 0.000000 21 H 4.189958 5.879052 5.060315 3.469052 4.140552 22 H 5.388262 6.657670 5.943027 5.613745 4.778205 23 H 6.330491 7.017031 5.375253 6.686117 5.915704 24 H 4.482432 4.363260 2.916341 5.713344 4.083509 25 H 3.085867 2.413827 1.765304 4.781148 2.881841 26 H 2.192705 1.769224 2.330309 3.245559 3.072650 27 H 1.099403 2.486835 4.315819 2.442356 1.775933 28 H 2.133017 4.204731 4.543711 1.779817 2.191212 29 H 3.370783 4.566038 3.377416 2.452069 4.021935 30 H 5.584708 6.543416 4.524360 5.038929 5.764692 21 22 23 24 25 21 H 0.000000 22 H 2.691094 0.000000 23 H 3.811345 2.548027 0.000000 24 H 4.479444 3.949323 3.082672 0.000000 25 H 4.890804 5.066688 4.858591 1.976224 0.000000 26 H 5.353547 6.785504 6.984190 4.726729 3.042507 27 H 5.011503 6.275052 7.392724 5.535039 4.018545 28 H 2.419325 4.008375 5.457998 4.734682 4.179541 29 H 2.893524 5.150228 5.281760 4.592908 4.181514 30 H 2.848179 4.193598 3.275488 4.200013 5.040653 26 27 28 29 30 26 H 0.000000 27 H 2.583252 0.000000 28 H 3.899208 2.714740 0.000000 29 H 3.303670 4.136453 2.939245 0.000000 30 H 5.688087 6.567053 4.642837 2.922913 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 1.909628 -0.646619 1.185282 2 6 0 1.742209 -1.526809 -0.085821 3 6 0 1.539988 -0.615010 -1.239842 4 6 0 0.889380 0.616122 -0.897648 5 6 0 1.676775 1.582305 -0.069368 6 6 0 2.588270 0.701825 0.828319 7 1 0 0.928835 -0.458109 1.656068 8 1 0 2.665179 -2.120456 -0.248425 9 1 0 2.255570 2.337515 -0.625796 10 1 0 2.854154 1.267947 1.736462 11 6 0 -2.791705 0.936318 0.106606 12 6 0 -1.376779 1.469869 -0.209675 13 6 0 -0.425390 0.325075 -0.474350 14 6 0 -0.957184 -0.899821 -0.854997 15 6 0 -1.901445 -1.491263 0.142750 16 6 0 -2.704767 -0.389518 0.879518 17 1 0 -3.367815 1.664084 0.705072 18 1 0 -1.394282 2.043564 -1.160894 19 1 0 -2.515597 -2.284600 -0.307937 20 1 0 -2.144176 -0.162842 1.814255 21 1 0 0.936086 -2.285060 0.038768 22 1 0 2.519777 -1.195859 1.922263 23 1 0 3.538134 0.487294 0.302884 24 1 0 0.963851 2.164950 0.550690 25 1 0 -1.012351 2.170729 0.557901 26 1 0 -3.343999 0.807539 -0.842804 27 1 0 -3.696097 -0.753852 1.184825 28 1 0 -1.287026 -1.981888 0.943752 29 1 0 -0.956359 -1.227710 -1.877778 30 1 0 1.922233 -0.848085 -2.213950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6603470 0.7279429 0.6366244 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 420.9503186012 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 -0.013414 0.001109 0.015617 Ang= -2.36 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) = 0.136422786605 A.U. after 18 cycles NFock= 17 Conv=0.71D-08 -V/T= 1.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007431422 -0.000723349 0.000638998 2 6 -0.000913293 -0.011253086 -0.004475595 3 6 0.017838821 0.001317558 0.009019529 4 6 -0.007112437 -0.018951714 -0.018167588 5 6 -0.002481231 0.011800503 0.012710733 6 6 0.000835698 -0.000143456 -0.003587922 7 1 0.000401648 -0.000395971 0.000267417 8 1 -0.000211331 -0.000123145 0.000593993 9 1 -0.001451958 -0.002995145 0.001930625 10 1 0.000590194 -0.001786731 -0.001016007 11 6 -0.001547336 0.000033672 0.000530229 12 6 0.002976047 -0.008970694 -0.015361035 13 6 0.010620542 0.029636497 0.030151248 14 6 0.010505695 0.002961170 -0.003770430 15 6 -0.000465596 0.000548146 -0.000854404 16 6 -0.004501811 0.000525705 -0.001134001 17 1 -0.000783147 0.001392608 0.000981965 18 1 0.001391925 0.002202002 -0.000882768 19 1 0.004261668 0.002478532 -0.001735201 20 1 0.002855042 -0.001622345 -0.002466223 21 1 -0.004333774 0.002871876 -0.002360856 22 1 0.000065576 0.000952563 -0.000863683 23 1 0.000179670 0.001443071 0.000182204 24 1 -0.002485643 0.002277857 -0.001778618 25 1 0.000393991 -0.001513954 -0.002462179 26 1 0.000492776 -0.002004042 -0.000767661 27 1 0.000974626 0.000056116 0.002542916 28 1 0.001363231 -0.003495529 0.005510968 29 1 -0.012049164 -0.011563671 -0.001780261 30 1 -0.009979009 0.005044955 -0.001596395 ------------------------------------------------------------------- Cartesian Forces: Max 0.030151248 RMS 0.007188895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019053307 RMS 0.003774131 Search for a saddle point. Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02189 0.00023 0.00131 0.00227 0.00291 Eigenvalues --- 0.00699 0.01117 0.01563 0.01880 0.02531 Eigenvalues --- 0.02562 0.02988 0.03064 0.03068 0.03154 Eigenvalues --- 0.03168 0.03272 0.03325 0.03391 0.03415 Eigenvalues --- 0.03642 0.04020 0.04042 0.04241 0.04576 Eigenvalues --- 0.04757 0.05794 0.05946 0.06169 0.06610 Eigenvalues --- 0.06675 0.06805 0.06840 0.07014 0.07291 Eigenvalues --- 0.07342 0.07427 0.07506 0.08074 0.08427 Eigenvalues --- 0.08823 0.09088 0.09477 0.09561 0.09733 Eigenvalues --- 0.10549 0.11718 0.12932 0.14961 0.15685 Eigenvalues --- 0.16564 0.17012 0.21883 0.23774 0.24474 Eigenvalues --- 0.24496 0.24723 0.25147 0.25242 0.25397 Eigenvalues --- 0.25402 0.25436 0.25436 0.25454 0.25468 Eigenvalues --- 0.26083 0.26149 0.27023 0.27081 0.27459 Eigenvalues --- 0.27514 0.31314 0.31446 0.34278 0.34430 Eigenvalues --- 0.34499 0.34734 0.38039 0.39161 0.42433 Eigenvalues --- 0.43345 0.45804 0.53581 0.59388 Eigenvectors required to have negative eigenvalues: D73 D79 D81 D80 D75 1 -0.29547 0.25332 0.24118 0.23985 -0.20192 D72 D26 D25 D28 D27 1 -0.19372 -0.18831 -0.18101 -0.15650 -0.14920 RFO step: Lambda0=1.216720653D-03 Lambda=-3.40941490D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.928 Iteration 1 RMS(Cart)= 0.18801535 RMS(Int)= 0.01189597 Iteration 2 RMS(Cart)= 0.03584778 RMS(Int)= 0.00276884 Iteration 3 RMS(Cart)= 0.00102620 RMS(Int)= 0.00273230 Iteration 4 RMS(Cart)= 0.00001047 RMS(Int)= 0.00273230 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00273230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93879 0.00258 0.00000 0.01797 0.01678 2.95557 R2 2.93138 0.00003 0.00000 0.00165 -0.00114 2.93024 R3 2.08653 0.00016 0.00000 -0.00033 -0.00033 2.08620 R4 2.08478 -0.00003 0.00000 -0.00130 -0.00130 2.08348 R5 2.80549 0.01265 0.00000 0.03359 0.03544 2.84093 R6 2.09643 0.00039 0.00000 0.00183 0.00183 2.09826 R7 2.10457 -0.00468 0.00000 -0.03723 -0.03723 2.06734 R8 2.70968 0.00178 0.00000 0.00152 0.00323 2.71292 R9 2.02591 0.00041 0.00000 0.00374 0.00374 2.02965 R10 2.82800 0.00452 0.00000 -0.01183 -0.00992 2.81808 R11 2.66747 0.00870 0.00000 -0.02643 -0.02643 2.64104 R12 2.93481 0.00293 0.00000 0.00591 0.00467 2.93948 R13 2.08295 -0.00055 0.00000 -0.00268 -0.00268 2.08028 R14 2.09769 0.00073 0.00000 0.00123 0.00123 2.09891 R15 2.08377 -0.00020 0.00000 -0.00393 -0.00393 2.07985 R16 2.09099 -0.00024 0.00000 0.00455 0.00455 2.09554 R17 2.91944 -0.00059 0.00000 -0.01067 -0.01069 2.90876 R18 2.90477 -0.00212 0.00000 -0.01498 -0.01250 2.89226 R19 2.08702 -0.00015 0.00000 0.00129 0.00129 2.08831 R20 2.08983 -0.00016 0.00000 0.00279 0.00279 2.09262 R21 2.85702 0.00290 0.00000 -0.01631 -0.01712 2.83990 R22 2.09943 0.00067 0.00000 0.00768 0.00768 2.10710 R23 2.08143 0.00064 0.00000 0.00193 0.00193 2.08337 R24 2.62398 0.00955 0.00000 0.03376 0.03380 2.65778 R25 2.82635 0.00191 0.00000 0.00820 0.00644 2.83279 R26 2.02967 0.00022 0.00000 0.00622 0.00622 2.03589 R27 2.92877 -0.00229 0.00000 -0.00716 -0.00715 2.92162 R28 2.07843 -0.00003 0.00000 0.00176 0.00176 2.08019 R29 2.12107 -0.00276 0.00000 -0.01709 -0.01709 2.10397 R30 2.10378 0.00003 0.00000 -0.00013 -0.00013 2.10365 R31 2.07757 -0.00006 0.00000 0.00242 0.00242 2.07999 A1 1.92945 -0.00242 0.00000 0.00412 0.00148 1.93092 A2 1.92784 0.00013 0.00000 -0.01344 -0.01283 1.91501 A3 1.90052 0.00168 0.00000 0.01029 0.01129 1.91181 A4 1.91593 0.00184 0.00000 0.00819 0.00952 1.92545 A5 1.92255 -0.00066 0.00000 -0.01067 -0.01044 1.91211 A6 1.86653 -0.00051 0.00000 0.00129 0.00092 1.86745 A7 1.87801 -0.00238 0.00000 -0.01906 -0.01691 1.86110 A8 1.91039 -0.00176 0.00000 -0.01503 -0.01593 1.89446 A9 1.95178 0.00124 0.00000 0.00513 0.00433 1.95611 A10 1.90503 0.00052 0.00000 -0.01251 -0.01305 1.89198 A11 1.98944 0.00259 0.00000 0.03864 0.03737 2.02681 A12 1.82789 -0.00029 0.00000 0.00122 0.00162 1.82951 A13 1.98627 0.00502 0.00000 0.01631 0.01694 2.00320 A14 2.12258 -0.00322 0.00000 -0.02054 -0.02366 2.09893 A15 2.17157 -0.00226 0.00000 -0.00453 -0.00852 2.16305 A16 2.03496 -0.00716 0.00000 0.01184 0.00507 2.04003 A17 1.89352 -0.00165 0.00000 0.00466 -0.01122 1.88230 A18 2.04566 0.01509 0.00000 0.16335 0.15722 2.20288 A19 1.83661 0.00134 0.00000 -0.01228 -0.00814 1.82848 A20 2.02554 0.00000 0.00000 0.00470 0.00367 2.02922 A21 1.88612 0.00060 0.00000 0.00167 0.00000 1.88611 A22 1.95201 -0.00193 0.00000 -0.01351 -0.01603 1.93598 A23 1.93012 -0.00087 0.00000 0.01449 0.01467 1.94479 A24 1.83340 0.00082 0.00000 0.00670 0.00737 1.84078 A25 1.94881 0.00593 0.00000 0.02210 0.02263 1.97144 A26 1.94149 -0.00133 0.00000 0.00568 0.00533 1.94682 A27 1.89262 -0.00262 0.00000 -0.02063 -0.02118 1.87144 A28 1.90339 -0.00083 0.00000 0.01532 0.01486 1.91825 A29 1.91694 -0.00252 0.00000 -0.02755 -0.02778 1.88915 A30 1.85838 0.00108 0.00000 0.00326 0.00355 1.86193 A31 1.92733 0.00446 0.00000 0.03895 0.03693 1.96426 A32 1.94026 -0.00148 0.00000 -0.00674 -0.00644 1.93382 A33 1.89848 -0.00112 0.00000 -0.01392 -0.01301 1.88547 A34 1.90224 -0.00044 0.00000 -0.00332 -0.00343 1.89881 A35 1.93851 -0.00247 0.00000 -0.02043 -0.01912 1.91939 A36 1.85608 0.00083 0.00000 0.00358 0.00313 1.85921 A37 1.92908 0.00230 0.00000 0.01028 0.00792 1.93700 A38 1.91686 -0.00356 0.00000 -0.03907 -0.03599 1.88087 A39 1.96072 0.00013 0.00000 0.02648 0.02501 1.98572 A40 1.82455 0.00087 0.00000 0.01374 0.01382 1.83836 A41 1.97753 -0.00075 0.00000 -0.01481 -0.01349 1.96404 A42 1.84762 0.00078 0.00000 -0.00020 -0.00031 1.84731 A43 2.07431 0.01905 0.00000 0.15217 0.15177 2.22608 A44 2.04475 -0.01166 0.00000 -0.11023 -0.11833 1.92641 A45 2.06570 -0.00499 0.00000 0.03072 0.02501 2.09071 A46 1.99079 0.00454 0.00000 0.03642 0.03547 2.02626 A47 2.12946 0.00021 0.00000 -0.00130 -0.00015 2.12931 A48 2.11183 -0.00393 0.00000 -0.02328 -0.02467 2.08716 A49 1.94256 0.00161 0.00000 0.02153 0.01732 1.95988 A50 1.94380 0.00069 0.00000 0.00842 0.01011 1.95391 A51 1.87898 -0.00080 0.00000 -0.00759 -0.00660 1.87237 A52 2.00218 -0.00173 0.00000 -0.01172 -0.01196 1.99022 A53 1.82887 0.00059 0.00000 0.00131 0.00382 1.83269 A54 1.85751 -0.00046 0.00000 -0.01453 -0.01518 1.84233 A55 1.98607 -0.00124 0.00000 0.00858 0.00789 1.99396 A56 1.84943 0.00141 0.00000 0.01497 0.01514 1.86458 A57 1.95463 -0.00040 0.00000 -0.01752 -0.01731 1.93732 A58 1.85760 0.00047 0.00000 -0.00131 -0.00116 1.85644 A59 1.94315 0.00056 0.00000 0.00397 0.00409 1.94724 A60 1.86331 -0.00066 0.00000 -0.00832 -0.00836 1.85495 D1 -0.55339 0.00017 0.00000 -0.00228 -0.00360 -0.55699 D2 1.51474 -0.00154 0.00000 -0.03650 -0.03670 1.47804 D3 -2.75093 -0.00225 0.00000 -0.04124 -0.04196 -2.79289 D4 1.57068 0.00096 0.00000 0.00178 0.00077 1.57144 D5 -2.64438 -0.00075 0.00000 -0.03244 -0.03234 -2.67672 D6 -0.62687 -0.00146 0.00000 -0.03718 -0.03759 -0.66446 D7 -2.66774 0.00142 0.00000 0.00172 0.00111 -2.66663 D8 -0.59961 -0.00029 0.00000 -0.03250 -0.03199 -0.63161 D9 1.41790 -0.00101 0.00000 -0.03724 -0.03725 1.38065 D10 1.16404 -0.00107 0.00000 -0.00433 -0.00480 1.15925 D11 -2.98829 0.00111 0.00000 0.03509 0.03532 -2.95296 D12 -0.95033 0.00008 0.00000 0.02984 0.02989 -0.92044 D13 -0.96703 -0.00088 0.00000 0.00436 0.00399 -0.96304 D14 1.16383 0.00130 0.00000 0.04378 0.04410 1.20793 D15 -3.08140 0.00028 0.00000 0.03853 0.03867 -3.04273 D16 -3.01791 -0.00096 0.00000 0.00423 0.00344 -3.01447 D17 -0.88705 0.00122 0.00000 0.04365 0.04356 -0.84350 D18 1.15091 0.00019 0.00000 0.03840 0.03812 1.18903 D19 -0.52597 -0.00141 0.00000 0.01932 0.01841 -0.50756 D20 2.53914 -0.00782 0.00000 -0.10164 -0.10000 2.43914 D21 -2.59754 0.00175 0.00000 0.05503 0.05330 -2.54424 D22 0.46757 -0.00466 0.00000 -0.06594 -0.06511 0.40246 D23 1.64907 0.00018 0.00000 0.03825 0.03713 1.68620 D24 -1.56901 -0.00623 0.00000 -0.08271 -0.08128 -1.65029 D25 1.21359 0.00048 0.00000 -0.00366 -0.00523 1.20836 D26 -1.14186 -0.01320 0.00000 -0.26212 -0.25421 -1.39607 D27 -1.84904 0.00713 0.00000 0.12199 0.11881 -1.73023 D28 2.07870 -0.00655 0.00000 -0.13646 -0.13017 1.94852 D29 -0.55622 -0.00221 0.00000 -0.00968 -0.01033 -0.56655 D30 1.61177 -0.00366 0.00000 -0.03361 -0.03485 1.57692 D31 -2.61875 -0.00218 0.00000 -0.02092 -0.02310 -2.64185 D32 1.73034 0.00395 0.00000 0.19231 0.19656 1.92690 D33 -2.38486 0.00250 0.00000 0.16838 0.17205 -2.21282 D34 -0.33219 0.00397 0.00000 0.18106 0.18380 -0.14840 D35 -3.01862 -0.00680 0.00000 -0.14497 -0.13856 3.12600 D36 -0.34612 -0.00294 0.00000 0.02392 0.02560 -0.32052 D37 0.91458 -0.00914 0.00000 -0.32724 -0.32892 0.58567 D38 -2.69610 -0.00528 0.00000 -0.15835 -0.16476 -2.86086 D39 -0.55743 0.00246 0.00000 0.01304 0.01398 -0.54344 D40 -2.71005 0.00072 0.00000 -0.01985 -0.01991 -2.72996 D41 1.54275 0.00133 0.00000 -0.01702 -0.01679 1.52596 D42 -2.77117 0.00274 0.00000 0.02446 0.02499 -2.74617 D43 1.35939 0.00101 0.00000 -0.00842 -0.00890 1.35050 D44 -0.67099 0.00161 0.00000 -0.00560 -0.00578 -0.67677 D45 1.47522 0.00348 0.00000 0.01530 0.01660 1.49182 D46 -0.67740 0.00174 0.00000 -0.01758 -0.01729 -0.69469 D47 -2.70779 0.00235 0.00000 -0.01476 -0.01417 -2.72196 D48 0.60251 0.00007 0.00000 0.04157 0.04218 0.64469 D49 2.60672 0.00038 0.00000 0.04143 0.04245 2.64917 D50 -1.62510 -0.00089 0.00000 0.03218 0.03358 -1.59152 D51 2.71619 0.00155 0.00000 0.05924 0.05886 2.77505 D52 -1.56279 0.00185 0.00000 0.05910 0.05914 -1.50365 D53 0.48858 0.00058 0.00000 0.04985 0.05026 0.53884 D54 -1.52898 0.00103 0.00000 0.05129 0.05127 -1.47771 D55 0.47522 0.00134 0.00000 0.05115 0.05155 0.52678 D56 2.52659 0.00007 0.00000 0.04190 0.04268 2.56927 D57 -0.99437 0.00086 0.00000 0.05961 0.05907 -0.93530 D58 1.04061 0.00165 0.00000 0.07218 0.07189 1.11250 D59 3.06590 0.00148 0.00000 0.06201 0.06175 3.12764 D60 -3.13051 0.00012 0.00000 0.04512 0.04517 -3.08535 D61 -1.09553 0.00092 0.00000 0.05769 0.05798 -1.03755 D62 0.92976 0.00075 0.00000 0.04752 0.04784 0.97760 D63 1.11340 0.00080 0.00000 0.05463 0.05430 1.16770 D64 -3.13480 0.00160 0.00000 0.06719 0.06711 -3.06769 D65 -1.10952 0.00143 0.00000 0.05703 0.05697 -1.05255 D66 3.04522 -0.00285 0.00000 -0.00126 0.00827 3.05349 D67 0.37834 -0.00507 0.00000 -0.13495 -0.13618 0.24216 D68 0.98367 -0.00029 0.00000 0.03188 0.03897 1.02264 D69 -1.68321 -0.00251 0.00000 -0.10180 -0.10548 -1.78869 D70 -1.01962 -0.00137 0.00000 0.03113 0.03780 -0.98182 D71 2.59669 -0.00359 0.00000 -0.10255 -0.10665 2.49004 D72 2.57054 -0.00220 0.00000 -0.05580 -0.04443 2.52611 D73 -0.90633 -0.00031 0.00000 -0.02235 -0.01247 -0.91880 D74 -1.03777 0.00828 0.00000 0.14599 0.14444 -0.89333 D75 1.76854 0.01017 0.00000 0.17944 0.17640 1.94494 D76 0.58972 -0.00338 0.00000 -0.03090 -0.02905 0.56067 D77 2.84789 -0.00382 0.00000 -0.02202 -0.02221 2.82567 D78 -1.40526 -0.00447 0.00000 -0.03944 -0.03894 -1.44421 D79 -2.22033 -0.00609 0.00000 -0.06848 -0.06502 -2.28536 D80 0.03783 -0.00654 0.00000 -0.05961 -0.05819 -0.02036 D81 2.06786 -0.00719 0.00000 -0.07702 -0.07492 1.99295 D82 0.39343 0.00039 0.00000 -0.06887 -0.06948 0.32395 D83 -1.63679 -0.00095 0.00000 -0.09103 -0.09173 -1.72852 D84 2.62228 -0.00072 0.00000 -0.08240 -0.08321 2.53908 D85 -1.83349 -0.00052 0.00000 -0.08962 -0.08869 -1.92218 D86 2.41948 -0.00186 0.00000 -0.11178 -0.11094 2.30854 D87 0.39536 -0.00163 0.00000 -0.10315 -0.10242 0.29294 D88 2.41942 0.00056 0.00000 -0.06664 -0.06657 2.35285 D89 0.38920 -0.00078 0.00000 -0.08879 -0.08881 0.30039 D90 -1.63492 -0.00055 0.00000 -0.08017 -0.08029 -1.71521 Item Value Threshold Converged? Maximum Force 0.019053 0.000450 NO RMS Force 0.003774 0.000300 NO Maximum Displacement 0.774128 0.001800 NO RMS Displacement 0.214762 0.001200 NO Predicted change in Energy=-2.756586D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.280454 -0.542781 -1.025682 2 6 0 -1.817696 -1.492199 0.127843 3 6 0 -1.317591 -0.609451 1.237224 4 6 0 -0.773473 0.647475 0.807039 5 6 0 -1.734150 1.643120 0.250571 6 6 0 -2.828712 0.788816 -0.450637 7 1 0 -1.435301 -0.346460 -1.708267 8 1 0 -2.700701 -2.054351 0.498204 9 1 0 -2.183599 2.342441 0.972224 10 1 0 -3.331741 1.386997 -1.225541 11 6 0 2.871643 0.785066 -0.459075 12 6 0 1.495254 1.424783 -0.202953 13 6 0 0.530693 0.419019 0.359624 14 6 0 1.009073 -0.808748 0.851364 15 6 0 1.909586 -1.580466 -0.065517 16 6 0 2.764251 -0.656128 -0.962979 17 1 0 3.448931 1.376602 -1.192587 18 1 0 1.620214 2.192377 0.596095 19 1 0 2.490959 -2.343262 0.474743 20 1 0 2.250960 -0.615132 -1.949933 21 1 0 -1.124471 -2.261155 -0.225650 22 1 0 -3.065596 -1.039393 -1.619400 23 1 0 -3.600719 0.528488 0.301639 24 1 0 -1.187649 2.279391 -0.477539 25 1 0 1.085512 1.961483 -1.074448 26 1 0 3.444149 0.812820 0.488409 27 1 0 3.760968 -1.083542 -1.151054 28 1 0 1.258502 -2.145049 -0.770455 29 1 0 0.982227 -1.053095 1.900293 30 1 0 -1.540393 -0.847558 2.260567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564020 0.000000 3 C 2.460141 1.503355 0.000000 4 C 2.654537 2.475867 1.435614 0.000000 5 C 2.589485 3.138832 2.494209 1.491263 0.000000 6 C 1.550617 2.561215 2.662238 2.413656 1.555505 7 H 1.103969 2.197782 2.959550 2.784365 2.807986 8 H 2.187163 1.110351 2.132342 3.333085 3.829731 9 H 3.510771 3.943517 3.087695 2.211030 1.100835 10 H 2.206624 3.523315 3.756037 3.350076 2.190161 11 C 5.350544 5.245981 4.729883 3.861197 4.738478 12 C 4.336376 4.426494 3.758233 2.602193 3.268394 13 C 3.278213 3.036678 2.289997 1.397577 2.576787 14 C 3.796713 2.996867 2.366849 2.302176 3.727985 15 C 4.422120 3.733338 3.613126 3.594979 4.875267 16 C 5.046368 4.783633 4.637295 4.165072 5.195657 17 H 6.044646 6.140922 5.706849 4.728512 5.386842 18 H 5.032540 5.061086 4.109987 2.856739 3.416552 19 H 5.315956 4.405583 4.253532 4.439757 5.813178 20 H 4.625277 4.651920 4.784617 4.282786 5.081635 21 H 2.220170 1.093988 2.214819 3.106408 3.980183 22 H 1.102530 2.194343 3.376488 3.739914 3.530640 23 H 2.156965 2.700473 2.717149 2.874528 2.174648 24 H 3.075604 3.871478 3.361950 2.117743 1.110698 25 H 4.195646 4.669266 4.210515 2.953377 3.131697 26 H 6.074636 5.755879 5.025709 4.232871 5.249832 27 H 6.066871 5.737951 5.632087 5.233708 6.292500 28 H 3.893150 3.270497 3.609030 3.796788 4.934439 29 H 4.412124 3.342748 2.434265 2.677615 4.167716 30 H 3.382309 2.245211 1.074042 2.221719 3.206416 6 7 8 9 10 6 C 0.000000 7 H 2.193646 0.000000 8 H 3.000047 3.063763 0.000000 9 H 2.203283 3.869777 4.452400 0.000000 10 H 1.100607 2.614266 3.900306 2.657306 0.000000 11 C 5.700362 4.624997 6.326902 5.479918 6.279471 12 C 4.377497 3.740511 5.495638 3.969521 4.934267 13 C 3.475468 2.954194 4.071692 3.382634 4.285805 14 C 4.356146 3.569368 3.929208 4.487510 5.289376 15 C 5.311618 3.925515 4.668736 5.763703 6.133759 16 C 5.799275 4.276398 5.827159 6.100626 6.434626 17 H 6.348605 5.204862 7.242113 6.111027 6.780760 18 H 4.781064 4.592598 6.059257 3.825309 5.337495 19 H 6.242206 4.916123 5.199746 6.637378 7.121070 20 H 5.479235 3.703931 5.708211 6.078779 5.974932 21 H 3.501053 2.441479 1.746778 4.873371 4.379592 22 H 2.182767 1.773674 2.376454 4.351004 2.472514 23 H 1.108912 3.081281 2.742212 2.397569 1.772474 24 H 2.217122 2.910519 4.692838 1.760030 2.439879 25 H 4.133454 3.476036 5.738952 3.875704 4.457016 26 H 6.342804 5.475248 6.780852 5.851954 7.012844 27 H 6.886232 5.277782 6.739117 7.182169 7.511034 28 H 5.041346 3.372090 4.158487 5.917986 5.809715 29 H 4.841773 4.400623 4.065997 4.734282 5.859625 30 H 3.418788 4.001723 2.430759 3.499948 4.511664 11 12 13 14 15 11 C 0.000000 12 C 1.539247 0.000000 13 C 2.506851 1.502808 0.000000 14 C 2.779687 2.517263 1.406437 0.000000 15 C 2.583831 3.036788 2.465772 1.499048 0.000000 16 C 1.530520 2.553073 2.809626 2.528989 1.546057 17 H 1.105087 2.190560 3.441285 3.860881 3.519109 18 H 2.158699 1.115031 2.094702 3.073338 3.841330 19 H 3.286848 3.955864 3.389113 2.166233 1.100787 20 H 2.137395 2.790033 3.059875 3.070348 2.144628 21 H 5.030196 4.522124 3.203973 2.796687 3.113596 22 H 6.318688 5.373997 4.356237 4.770828 5.240205 23 H 6.521962 5.198740 4.133269 4.831209 5.911510 24 H 4.325644 2.829085 2.667307 4.015989 4.965997 25 H 2.225512 1.102469 2.177977 3.374726 3.773916 26 H 1.107367 2.156541 2.942769 2.948019 2.896470 27 H 2.182070 3.510562 3.869692 3.414399 2.202939 28 H 3.359279 3.622404 2.895035 2.116180 1.113374 29 H 3.537703 3.290398 2.178224 1.077347 2.236632 30 H 5.433965 4.521904 3.083374 2.913268 4.224946 16 17 18 19 20 16 C 0.000000 17 H 2.157197 0.000000 18 H 3.442893 2.684972 0.000000 19 H 2.233418 4.187492 4.620059 0.000000 20 H 1.113206 2.444528 3.842161 2.987153 0.000000 21 H 4.271057 5.923196 5.295518 3.683562 4.132321 22 H 5.879192 6.961198 6.108157 6.079541 5.343689 23 H 6.596622 7.256003 5.487566 6.736873 6.373350 24 H 4.946760 4.777467 3.007383 5.983972 4.729718 25 H 3.111668 2.437579 1.769161 4.786032 2.960353 26 H 2.174073 1.773026 2.289435 3.296909 3.067289 27 H 1.100682 2.480202 4.285674 2.417237 1.771367 28 H 2.126319 4.168718 4.561969 1.763167 2.171816 29 H 3.395809 4.642625 3.555425 2.443971 4.077466 30 H 5.381250 6.462547 4.690534 4.655974 5.670686 21 22 23 24 25 21 H 0.000000 22 H 2.683879 0.000000 23 H 3.767220 2.536730 0.000000 24 H 4.547966 3.980561 3.081508 0.000000 25 H 4.840987 5.151110 5.089976 2.371629 0.000000 26 H 5.552611 7.088747 7.053077 4.953527 3.053705 27 H 5.109860 6.842754 7.674855 6.020943 4.054147 28 H 2.447214 4.543238 5.648825 5.064102 4.121401 29 H 3.227572 5.364075 5.104948 4.633347 4.236441 30 H 2.890073 4.173390 3.158457 4.171267 5.090031 26 27 28 29 30 26 H 0.000000 27 H 2.526737 0.000000 28 H 3.887259 2.744812 0.000000 29 H 3.396485 4.127111 2.898549 0.000000 30 H 5.544642 6.308666 4.324857 2.556492 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.167417 -0.583899 1.196085 2 6 0 1.728548 -1.579940 0.072939 3 6 0 1.351041 -0.745221 -1.119039 4 6 0 0.850607 0.562787 -0.803337 5 6 0 1.826842 1.541340 -0.243636 6 6 0 2.824673 0.678503 0.580645 7 1 0 1.291966 -0.301437 1.806453 8 1 0 2.601221 -2.209051 -0.201905 9 1 0 2.360147 2.169304 -0.973763 10 1 0 3.308762 1.298291 1.350617 11 6 0 -2.855688 0.967356 0.200924 12 6 0 -1.432291 1.518091 0.001138 13 6 0 -0.490460 0.430425 -0.432877 14 6 0 -1.003198 -0.800057 -0.881294 15 6 0 -2.002588 -1.464625 0.016880 16 6 0 -2.861138 -0.442402 0.796779 17 1 0 -3.445670 1.633232 0.856475 18 1 0 -1.462509 2.238597 -0.849304 19 1 0 -2.589058 -2.229509 -0.514852 20 1 0 -2.411416 -0.364947 1.812150 21 1 0 0.972362 -2.288276 0.424012 22 1 0 2.883725 -1.081240 1.870718 23 1 0 3.628218 0.331555 -0.100257 24 1 0 1.270362 2.249880 0.405942 25 1 0 -1.050815 2.087538 0.864644 26 1 0 -3.363161 0.963969 -0.783312 27 1 0 -3.890081 -0.805334 0.941891 28 1 0 -1.430823 -2.015752 0.797229 29 1 0 -0.921991 -1.111806 -1.909348 30 1 0 1.626178 -1.059160 -2.108639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7169801 0.6808021 0.5905735 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 416.8063564300 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 0.003236 -0.013507 0.008819 Ang= 1.89 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) = 0.112752224184 A.U. after 19 cycles NFock= 18 Conv=0.29D-08 -V/T= 1.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001819491 -0.001462345 0.003491567 2 6 -0.009301440 0.009861060 0.001583908 3 6 0.027742364 -0.028838473 -0.000801381 4 6 0.015054273 0.006465703 -0.021285297 5 6 0.002875792 0.002775438 0.002144491 6 6 -0.000805189 -0.000062129 -0.000331697 7 1 0.000021794 0.000417650 0.000603026 8 1 0.000503222 -0.000806564 0.000543346 9 1 0.000248344 -0.002461547 0.002516168 10 1 0.001263702 -0.001116080 -0.001617224 11 6 0.001022894 0.001391584 0.000771067 12 6 -0.004391971 -0.003841283 -0.001094316 13 6 -0.012752330 0.029162227 0.019128175 14 6 -0.004367669 -0.011123157 0.003328205 15 6 -0.005301635 0.000713593 0.000473902 16 6 -0.005831810 -0.000764290 -0.003873796 17 1 -0.000588151 0.001728043 0.000652969 18 1 -0.000772329 0.002682400 -0.002184367 19 1 0.003693407 0.003071257 0.000101127 20 1 0.002627941 -0.000769659 -0.001497971 21 1 0.004291654 0.000802986 -0.001735856 22 1 0.000372039 -0.000037713 -0.000348820 23 1 -0.001419977 0.002065339 -0.000580381 24 1 -0.003332979 0.000658962 -0.000640564 25 1 0.001921105 -0.003102468 -0.002016392 26 1 0.001387973 -0.001195477 -0.000206914 27 1 0.000453029 -0.000703916 0.002579152 28 1 -0.002018691 -0.005101335 0.002110255 29 1 -0.002109615 -0.004904513 -0.000682979 30 1 -0.008666256 0.004494707 -0.001129404 ------------------------------------------------------------------- Cartesian Forces: Max 0.029162227 RMS 0.007068480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032035947 RMS 0.004790007 Search for a saddle point. Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03559 -0.00762 0.00054 0.00175 0.00263 Eigenvalues --- 0.00709 0.01106 0.01630 0.01899 0.02503 Eigenvalues --- 0.02872 0.02993 0.03065 0.03068 0.03154 Eigenvalues --- 0.03168 0.03273 0.03357 0.03394 0.03411 Eigenvalues --- 0.03655 0.04010 0.04045 0.04361 0.04640 Eigenvalues --- 0.04886 0.05802 0.06031 0.06611 0.06678 Eigenvalues --- 0.06691 0.06824 0.06840 0.07116 0.07292 Eigenvalues --- 0.07354 0.07440 0.07508 0.08281 0.08511 Eigenvalues --- 0.09009 0.09281 0.09535 0.09590 0.09819 Eigenvalues --- 0.11764 0.12369 0.13136 0.15051 0.15850 Eigenvalues --- 0.16669 0.17184 0.22262 0.23835 0.24483 Eigenvalues --- 0.24508 0.24784 0.25168 0.25247 0.25397 Eigenvalues --- 0.25402 0.25436 0.25437 0.25454 0.25469 Eigenvalues --- 0.26098 0.26153 0.27027 0.27085 0.27466 Eigenvalues --- 0.27527 0.31325 0.31445 0.34275 0.34437 Eigenvalues --- 0.34487 0.34712 0.38295 0.39192 0.42513 Eigenvalues --- 0.43476 0.46126 0.53865 0.59621 Eigenvectors required to have negative eigenvalues: D26 D73 D37 D72 A17 1 -0.28931 -0.28151 -0.25747 -0.20411 -0.18762 D25 A43 A44 D28 D35 1 -0.17571 0.17251 -0.17135 -0.16652 -0.16389 RFO step: Lambda0=1.782157136D-02 Lambda=-3.97618151D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.818 Iteration 1 RMS(Cart)= 0.18134575 RMS(Int)= 0.01334738 Iteration 2 RMS(Cart)= 0.01922156 RMS(Int)= 0.00135718 Iteration 3 RMS(Cart)= 0.00021540 RMS(Int)= 0.00134357 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00134357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95557 -0.00081 0.00000 0.00166 0.00064 2.95621 R2 2.93024 0.00034 0.00000 0.01522 0.01334 2.94358 R3 2.08620 -0.00028 0.00000 0.00255 0.00255 2.08875 R4 2.08348 -0.00006 0.00000 -0.00127 -0.00127 2.08221 R5 2.84093 -0.00542 0.00000 -0.00697 -0.00632 2.83461 R6 2.09826 0.00019 0.00000 -0.00136 -0.00136 2.09690 R7 2.06734 0.00272 0.00000 0.01201 0.01201 2.07935 R8 2.71292 0.00779 0.00000 -0.00497 -0.00450 2.70842 R9 2.02965 -0.00027 0.00000 -0.00266 -0.00266 2.02699 R10 2.81808 -0.00018 0.00000 -0.02063 -0.01883 2.79925 R11 2.64104 -0.03204 0.00000 -0.01624 -0.01624 2.62480 R12 2.93948 0.00096 0.00000 0.02091 0.02103 2.96051 R13 2.08028 -0.00002 0.00000 -0.00466 -0.00466 2.07561 R14 2.09891 -0.00084 0.00000 -0.00252 -0.00252 2.09640 R15 2.07985 -0.00005 0.00000 -0.00061 -0.00061 2.07923 R16 2.09554 0.00011 0.00000 -0.00400 -0.00400 2.09154 R17 2.90876 0.00180 0.00000 0.00091 0.00098 2.90973 R18 2.89226 0.00433 0.00000 -0.00530 -0.00397 2.88829 R19 2.08831 0.00018 0.00000 0.00143 0.00143 2.08974 R20 2.09262 0.00051 0.00000 -0.00276 -0.00276 2.08986 R21 2.83990 -0.00388 0.00000 -0.01810 -0.01865 2.82125 R22 2.10710 0.00019 0.00000 0.00245 0.00245 2.10955 R23 2.08337 -0.00063 0.00000 0.00154 0.00154 2.08490 R24 2.65778 0.01062 0.00000 -0.00224 -0.00250 2.65528 R25 2.83279 -0.00423 0.00000 0.00846 0.00768 2.84047 R26 2.03589 0.00050 0.00000 0.01150 0.01150 2.04739 R27 2.92162 0.00110 0.00000 -0.00012 0.00003 2.92165 R28 2.08019 -0.00013 0.00000 0.00041 0.00041 2.08059 R29 2.10397 0.00243 0.00000 0.01285 0.01285 2.11682 R30 2.10365 0.00009 0.00000 0.00334 0.00334 2.10699 R31 2.07999 0.00024 0.00000 -0.00056 -0.00056 2.07942 A1 1.93092 0.00451 0.00000 0.04436 0.04548 1.97640 A2 1.91501 -0.00132 0.00000 -0.01557 -0.01640 1.89861 A3 1.91181 -0.00132 0.00000 -0.00809 -0.00801 1.90380 A4 1.92545 -0.00233 0.00000 -0.02988 -0.03048 1.89497 A5 1.91211 -0.00043 0.00000 0.00188 0.00177 1.91387 A6 1.86745 0.00075 0.00000 0.00588 0.00592 1.87336 A7 1.86110 0.00232 0.00000 -0.01798 -0.01809 1.84301 A8 1.89446 -0.00041 0.00000 0.00043 0.00271 1.89717 A9 1.95611 -0.00089 0.00000 -0.00053 -0.00274 1.95337 A10 1.89198 -0.00066 0.00000 -0.00719 -0.00782 1.88415 A11 2.02681 -0.00157 0.00000 0.01030 0.01096 2.03778 A12 1.82951 0.00115 0.00000 0.01502 0.01499 1.84450 A13 2.00320 -0.00560 0.00000 -0.06980 -0.06981 1.93340 A14 2.09893 0.00131 0.00000 0.00214 0.00233 2.10126 A15 2.16305 0.00289 0.00000 0.05604 0.05366 2.21671 A16 2.04003 0.00720 0.00000 0.05088 0.04757 2.08760 A17 1.88230 -0.02472 0.00000 -0.11661 -0.11748 1.76482 A18 2.20288 0.01858 0.00000 0.09560 0.09873 2.30160 A19 1.82848 -0.00178 0.00000 -0.05780 -0.05718 1.77130 A20 2.02922 -0.00115 0.00000 -0.00667 -0.00746 2.02175 A21 1.88611 0.00272 0.00000 0.04075 0.04060 1.92671 A22 1.93598 0.00191 0.00000 0.03640 0.03514 1.97112 A23 1.94479 -0.00215 0.00000 -0.02242 -0.02122 1.92357 A24 1.84078 0.00035 0.00000 0.00923 0.00926 1.85004 A25 1.97144 -0.00335 0.00000 -0.00441 -0.00636 1.96509 A26 1.94682 -0.00001 0.00000 -0.01934 -0.01967 1.92715 A27 1.87144 0.00187 0.00000 0.01972 0.02116 1.89260 A28 1.91825 0.00138 0.00000 0.00048 0.00177 1.92001 A29 1.88915 0.00097 0.00000 0.00351 0.00309 1.89224 A30 1.86193 -0.00068 0.00000 0.00162 0.00144 1.86337 A31 1.96426 0.00056 0.00000 0.00057 0.00112 1.96538 A32 1.93382 -0.00112 0.00000 -0.00638 -0.00631 1.92751 A33 1.88547 0.00076 0.00000 0.00424 0.00379 1.88926 A34 1.89881 0.00080 0.00000 -0.00715 -0.00706 1.89175 A35 1.91939 -0.00094 0.00000 0.00480 0.00433 1.92372 A36 1.85921 -0.00011 0.00000 0.00433 0.00444 1.86365 A37 1.93700 -0.00357 0.00000 -0.01439 -0.01639 1.92062 A38 1.88087 0.00096 0.00000 -0.01529 -0.01459 1.86628 A39 1.98572 -0.00054 0.00000 0.02005 0.02053 2.00625 A40 1.83836 0.00201 0.00000 0.01989 0.02067 1.85904 A41 1.96404 0.00194 0.00000 -0.01160 -0.01107 1.95297 A42 1.84731 -0.00041 0.00000 0.00206 0.00187 1.84918 A43 2.22608 0.02030 0.00000 0.06378 0.06521 2.29129 A44 1.92641 -0.02420 0.00000 -0.14101 -0.14085 1.78557 A45 2.09071 0.00527 0.00000 0.08190 0.08045 2.17117 A46 2.02626 -0.00150 0.00000 0.00926 0.00388 2.03014 A47 2.12931 0.00207 0.00000 0.02166 0.02293 2.15224 A48 2.08716 -0.00062 0.00000 -0.00585 -0.00571 2.08144 A49 1.95988 -0.00048 0.00000 0.01216 0.00837 1.96825 A50 1.95391 0.00010 0.00000 -0.01301 -0.01082 1.94309 A51 1.87237 0.00022 0.00000 -0.00208 -0.00192 1.87046 A52 1.99022 -0.00075 0.00000 0.00499 0.00509 1.99531 A53 1.83269 0.00140 0.00000 -0.00598 -0.00384 1.82885 A54 1.84233 -0.00032 0.00000 0.00334 0.00279 1.84511 A55 1.99396 0.00179 0.00000 0.02106 0.01862 2.01258 A56 1.86458 -0.00037 0.00000 -0.01411 -0.01263 1.85195 A57 1.93732 -0.00028 0.00000 0.00169 0.00169 1.93901 A58 1.85644 0.00070 0.00000 -0.00858 -0.00814 1.84829 A59 1.94724 -0.00188 0.00000 -0.00411 -0.00312 1.94412 A60 1.85495 0.00004 0.00000 0.00160 0.00121 1.85616 D1 -0.55699 0.00081 0.00000 0.03811 0.03898 -0.51800 D2 1.47804 0.00105 0.00000 0.02049 0.02186 1.49990 D3 -2.79289 0.00171 0.00000 0.03873 0.04023 -2.75265 D4 1.57144 -0.00004 0.00000 0.01939 0.01908 1.59052 D5 -2.67672 0.00021 0.00000 0.00177 0.00195 -2.67477 D6 -0.66446 0.00086 0.00000 0.02001 0.02033 -0.64413 D7 -2.66663 -0.00068 0.00000 0.01271 0.01226 -2.65437 D8 -0.63161 -0.00043 0.00000 -0.00491 -0.00486 -0.63647 D9 1.38065 0.00022 0.00000 0.01332 0.01351 1.39417 D10 1.15925 0.00010 0.00000 -0.03198 -0.03419 1.12506 D11 -2.95296 -0.00065 0.00000 -0.04988 -0.05161 -3.00458 D12 -0.92044 -0.00036 0.00000 -0.04669 -0.04825 -0.96868 D13 -0.96304 0.00032 0.00000 -0.02191 -0.02249 -0.98553 D14 1.20793 -0.00042 0.00000 -0.03981 -0.03991 1.16802 D15 -3.04273 -0.00013 0.00000 -0.03662 -0.03654 -3.07927 D16 -3.01447 0.00105 0.00000 -0.01248 -0.01291 -3.02738 D17 -0.84350 0.00031 0.00000 -0.03038 -0.03033 -0.87383 D18 1.18903 0.00060 0.00000 -0.02719 -0.02696 1.16207 D19 -0.50756 0.00249 0.00000 -0.04033 -0.03672 -0.54428 D20 2.43914 -0.00469 0.00000 -0.09625 -0.09197 2.34717 D21 -2.54424 0.00209 0.00000 -0.02782 -0.02683 -2.57107 D22 0.40246 -0.00509 0.00000 -0.08374 -0.08208 0.32038 D23 1.68620 0.00208 0.00000 -0.04833 -0.04733 1.63887 D24 -1.65029 -0.00510 0.00000 -0.10425 -0.10258 -1.75287 D25 1.20836 -0.00271 0.00000 0.13140 0.13217 1.34052 D26 -1.39607 -0.01002 0.00000 0.05712 0.05941 -1.33666 D27 -1.73023 0.00501 0.00000 0.19722 0.19985 -1.53038 D28 1.94852 -0.00229 0.00000 0.12293 0.12709 2.07561 D29 -0.56655 0.00193 0.00000 -0.12039 -0.12125 -0.68780 D30 1.57692 0.00230 0.00000 -0.12171 -0.12317 1.45375 D31 -2.64185 0.00403 0.00000 -0.08411 -0.08540 -2.72725 D32 1.92690 -0.00512 0.00000 -0.10738 -0.10441 1.82249 D33 -2.21282 -0.00475 0.00000 -0.10871 -0.10633 -2.31915 D34 -0.14840 -0.00302 0.00000 -0.07111 -0.06857 -0.21697 D35 3.12600 -0.00499 0.00000 -0.03432 -0.03586 3.09014 D36 -0.32052 -0.00029 0.00000 -0.00854 -0.01126 -0.33178 D37 0.58567 -0.00657 0.00000 -0.08955 -0.08683 0.49883 D38 -2.86086 -0.00187 0.00000 -0.06377 -0.06223 -2.92308 D39 -0.54344 -0.00077 0.00000 0.07245 0.06996 -0.47348 D40 -2.72996 0.00066 0.00000 0.10081 0.09895 -2.63101 D41 1.52596 0.00017 0.00000 0.09663 0.09450 1.62046 D42 -2.74617 0.00067 0.00000 0.09712 0.09670 -2.64947 D43 1.35050 0.00210 0.00000 0.12547 0.12569 1.47619 D44 -0.67677 0.00161 0.00000 0.12130 0.12124 -0.55553 D45 1.49182 0.00037 0.00000 0.07657 0.07644 1.56826 D46 -0.69469 0.00180 0.00000 0.10492 0.10543 -0.58926 D47 -2.72196 0.00131 0.00000 0.10075 0.10097 -2.62098 D48 0.64469 -0.00037 0.00000 -0.02084 -0.02188 0.62281 D49 2.64917 0.00069 0.00000 -0.01343 -0.01401 2.63517 D50 -1.59152 0.00049 0.00000 -0.00921 -0.00947 -1.60099 D51 2.77505 0.00024 0.00000 -0.03433 -0.03474 2.74030 D52 -1.50365 0.00130 0.00000 -0.02692 -0.02687 -1.53052 D53 0.53884 0.00111 0.00000 -0.02270 -0.02233 0.51651 D54 -1.47771 -0.00007 0.00000 -0.03016 -0.03068 -1.50839 D55 0.52678 0.00099 0.00000 -0.02275 -0.02281 0.50397 D56 2.56927 0.00080 0.00000 -0.01853 -0.01827 2.55100 D57 -0.93530 -0.00085 0.00000 -0.01197 -0.01147 -0.94677 D58 1.11250 0.00080 0.00000 -0.01988 -0.01944 1.09305 D59 3.12764 0.00049 0.00000 -0.02513 -0.02429 3.10335 D60 -3.08535 -0.00037 0.00000 0.00094 0.00083 -3.08452 D61 -1.03755 0.00128 0.00000 -0.00697 -0.00714 -1.04469 D62 0.97760 0.00097 0.00000 -0.01222 -0.01199 0.96561 D63 1.16770 -0.00017 0.00000 -0.00285 -0.00285 1.16484 D64 -3.06769 0.00148 0.00000 -0.01076 -0.01082 -3.07851 D65 -1.05255 0.00118 0.00000 -0.01601 -0.01567 -1.06822 D66 3.05349 -0.00056 0.00000 -0.04595 -0.04444 3.00905 D67 0.24216 -0.00156 0.00000 -0.04001 -0.04094 0.20122 D68 1.02264 -0.00106 0.00000 -0.03199 -0.03053 0.99211 D69 -1.78869 -0.00206 0.00000 -0.02604 -0.02703 -1.81572 D70 -0.98182 -0.00270 0.00000 -0.04033 -0.03924 -1.02106 D71 2.49004 -0.00370 0.00000 -0.03438 -0.03575 2.45429 D72 2.52611 -0.00624 0.00000 0.12418 0.12585 2.65197 D73 -0.91880 -0.00656 0.00000 0.21444 0.21700 -0.70180 D74 -0.89333 0.00161 0.00000 0.14816 0.14898 -0.74435 D75 1.94494 0.00129 0.00000 0.23842 0.24013 2.18508 D76 0.56067 -0.00325 0.00000 -0.18187 -0.18017 0.38050 D77 2.82567 -0.00461 0.00000 -0.17573 -0.17534 2.65034 D78 -1.44421 -0.00481 0.00000 -0.17990 -0.17885 -1.62306 D79 -2.28536 -0.00344 0.00000 -0.27481 -0.27263 -2.55799 D80 -0.02036 -0.00480 0.00000 -0.26868 -0.26780 -0.28815 D81 1.99295 -0.00500 0.00000 -0.27285 -0.27131 1.72164 D82 0.32395 -0.00070 0.00000 0.09643 0.09765 0.42161 D83 -1.72852 -0.00173 0.00000 0.10760 0.10823 -1.62029 D84 2.53908 -0.00121 0.00000 0.11276 0.11304 2.65211 D85 -1.92218 0.00024 0.00000 0.09938 0.10083 -1.82136 D86 2.30854 -0.00078 0.00000 0.11055 0.11140 2.41994 D87 0.29294 -0.00027 0.00000 0.11571 0.11621 0.40915 D88 2.35285 0.00014 0.00000 0.09653 0.09728 2.45013 D89 0.30039 -0.00088 0.00000 0.10770 0.10786 0.40824 D90 -1.71521 -0.00037 0.00000 0.11286 0.11266 -1.60254 Item Value Threshold Converged? Maximum Force 0.032036 0.000450 NO RMS Force 0.004790 0.000300 NO Maximum Displacement 0.746416 0.001800 NO RMS Displacement 0.192666 0.001200 NO Predicted change in Energy=-2.310693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.134177 -0.432209 -1.045121 2 6 0 -1.526584 -1.438479 -0.012908 3 6 0 -1.154938 -0.613686 1.183601 4 6 0 -0.780973 0.712840 0.790362 5 6 0 -1.831180 1.690887 0.423298 6 6 0 -2.832326 0.788652 -0.375467 7 1 0 -1.324015 -0.059819 -1.698338 8 1 0 -2.317904 -2.152325 0.296147 9 1 0 -2.306149 2.220063 1.260427 10 1 0 -3.361202 1.389874 -1.130084 11 6 0 2.826597 0.707677 -0.546345 12 6 0 1.476827 1.421423 -0.347448 13 6 0 0.497162 0.494274 0.292488 14 6 0 0.833133 -0.744841 0.863503 15 6 0 1.803839 -1.593412 0.090838 16 6 0 2.663297 -0.771038 -0.896770 17 1 0 3.406176 1.195213 -1.352125 18 1 0 1.651347 2.250059 0.379939 19 1 0 2.383347 -2.248684 0.759415 20 1 0 2.121392 -0.800141 -1.870759 21 1 0 -0.729485 -2.052557 -0.458211 22 1 0 -2.854356 -0.965108 -1.686571 23 1 0 -3.599756 0.411098 0.327029 24 1 0 -1.412839 2.477460 -0.237751 25 1 0 1.063131 1.895599 -1.253673 26 1 0 3.416556 0.817480 0.382590 27 1 0 3.639976 -1.246924 -1.071345 28 1 0 1.200348 -2.278974 -0.557695 29 1 0 0.587627 -1.016252 1.883254 30 1 0 -1.404196 -0.948046 2.171843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564357 0.000000 3 C 2.441116 1.500013 0.000000 4 C 2.551724 2.414405 1.433233 0.000000 5 C 2.599153 3.174269 2.519211 1.481299 0.000000 6 C 1.557674 2.607014 2.685308 2.360710 1.566636 7 H 1.105319 2.186872 2.939546 2.661865 2.797057 8 H 2.188962 1.109630 2.123081 3.288704 3.875996 9 H 3.518476 3.951460 3.059628 2.195187 1.098367 10 H 2.198361 3.551546 3.772929 3.286953 2.201038 11 C 5.114430 4.882696 4.537767 3.847255 4.858168 12 C 4.118500 4.160701 3.662235 2.625712 3.407282 13 C 3.093786 2.815022 2.179700 1.388985 2.621101 14 C 3.541965 2.611033 2.017942 2.176125 3.636635 15 C 4.259902 3.335638 3.302779 3.534032 4.910245 16 C 4.811712 4.333796 4.351048 4.112335 5.291878 17 H 5.782583 5.749953 5.523205 4.728124 5.552272 18 H 4.853406 4.884556 4.089272 2.906488 3.527400 19 H 5.192683 4.066999 3.920792 4.334109 5.778878 20 H 4.350508 4.143286 4.483104 4.218341 5.204877 21 H 2.223320 1.100342 2.224164 3.034634 4.000520 22 H 1.101861 2.188197 3.354014 3.640003 3.542985 23 H 2.177587 2.799024 2.785864 2.872501 2.185175 24 H 3.104569 3.924038 3.412029 2.137792 1.109366 25 H 3.960425 4.400250 4.142059 2.996285 3.351295 26 H 5.866065 5.447973 4.856790 4.218588 5.320078 27 H 5.831405 5.277340 5.336381 5.181835 6.387350 28 H 3.842809 2.905062 3.369372 3.833254 5.090413 29 H 4.040384 2.871166 1.920444 2.461146 3.912889 30 H 3.338835 2.242464 1.072636 2.248430 3.194322 6 7 8 9 10 6 C 0.000000 7 H 2.178278 0.000000 8 H 3.060235 3.056856 0.000000 9 H 2.236504 3.862220 4.477471 0.000000 10 H 1.100283 2.564109 3.958506 2.741695 0.000000 11 C 5.662081 4.375353 5.946031 5.647727 6.252599 12 C 4.355454 3.444371 5.252225 4.187361 4.901023 13 C 3.408565 2.754468 3.863819 3.431299 4.208655 14 C 4.161999 3.418416 3.497419 4.336277 5.111148 15 C 5.233134 3.916187 4.164528 5.727350 6.088373 16 C 5.736398 4.128801 5.305032 6.188342 6.404573 17 H 6.327564 4.906086 6.832855 6.364465 6.773817 18 H 4.775948 4.302040 5.928150 4.054373 5.305255 19 H 6.141385 4.957440 4.725004 6.497083 7.057559 20 H 5.412900 3.528262 5.121644 6.207180 5.950092 21 H 3.535711 2.421236 1.761273 4.867737 4.384937 22 H 2.189783 1.778097 2.372432 4.373859 2.472349 23 H 1.106796 3.082673 2.866223 2.411847 1.771465 24 H 2.210426 2.928992 4.747536 1.763177 2.403168 25 H 4.143811 3.117668 5.497184 4.216400 4.454858 26 H 6.294761 5.250993 6.458425 5.957113 6.968057 27 H 6.820448 5.142328 6.179491 7.267294 7.481486 28 H 5.070108 3.549383 3.622593 5.986854 5.881820 29 H 4.478346 4.170964 3.500240 4.385840 5.519320 30 H 3.397714 3.971609 2.409022 3.417764 4.494269 11 12 13 14 15 11 C 0.000000 12 C 1.539764 0.000000 13 C 2.485044 1.492939 0.000000 14 C 2.841017 2.563872 1.405112 0.000000 15 C 2.597507 3.064027 2.471133 1.503114 0.000000 16 C 1.528418 2.552714 2.776236 2.539438 1.546071 17 H 1.105842 2.186993 3.414445 3.910674 3.525062 18 H 2.148989 1.116327 2.102991 3.142091 3.857344 19 H 3.262138 3.939112 3.361477 2.162300 1.101002 20 H 2.127181 2.769708 2.998878 3.023055 2.139622 21 H 4.502485 4.116869 2.924817 2.428749 2.632489 22 H 6.030883 5.123272 4.156819 4.488760 5.025209 23 H 6.492207 5.219901 4.097908 4.612429 5.768248 24 H 4.604365 3.078541 2.803977 4.079262 5.198749 25 H 2.240822 1.103282 2.162094 3.392235 3.811766 26 H 1.105906 2.158762 2.938612 3.057156 2.915198 27 H 2.181210 3.510458 3.843057 3.445880 2.200482 28 H 3.400720 3.716662 2.984658 2.123255 1.120174 29 H 3.726643 3.421837 2.195543 1.083434 2.241660 30 H 5.294296 4.501278 3.037668 2.599748 3.877959 16 17 18 19 20 16 C 0.000000 17 H 2.150666 0.000000 18 H 3.432354 2.681822 0.000000 19 H 2.237131 4.167158 4.573676 0.000000 20 H 1.114972 2.429215 3.819725 3.014085 0.000000 21 H 3.653162 5.333928 4.988322 3.348253 3.419261 22 H 5.577270 6.631222 5.908394 5.921482 4.981888 23 H 6.490066 7.246895 5.564051 6.561930 6.247312 24 H 5.253754 5.109687 3.134085 6.143436 5.089222 25 H 3.130314 2.447467 1.772097 4.792763 2.961034 26 H 2.174293 1.775395 2.273379 3.257435 3.061328 27 H 1.100384 2.469319 4.276653 2.436046 1.773351 28 H 2.128159 4.191273 4.647009 1.770644 2.181607 29 H 3.478084 4.827264 3.749699 2.450819 4.061004 30 H 5.098256 6.336529 4.772331 4.246422 5.366031 21 22 23 24 25 21 H 0.000000 22 H 2.684491 0.000000 23 H 3.863244 2.550323 0.000000 24 H 4.586571 4.003539 3.061280 0.000000 25 H 4.408420 4.870087 5.142459 2.738812 0.000000 26 H 5.112115 6.839838 7.028291 5.144261 3.062402 27 H 4.485216 6.529492 7.557659 6.332208 4.068024 28 H 1.945615 4.409221 5.573170 5.436430 4.234415 29 H 2.879439 4.959185 4.689706 4.550445 4.306425 30 H 2.931273 4.121967 3.173499 4.188115 5.090008 26 27 28 29 30 26 H 0.000000 27 H 2.534878 0.000000 28 H 3.922211 2.698286 0.000000 29 H 3.690177 4.254374 2.815693 0.000000 30 H 5.436742 6.004271 4.000675 2.013777 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 1.978820 -0.581832 1.230117 2 6 0 1.343368 -1.590033 0.216735 3 6 0 1.158330 -0.819202 -1.056693 4 6 0 0.905657 0.564437 -0.781271 5 6 0 2.027259 1.449627 -0.390508 6 6 0 2.857735 0.506502 0.544998 7 1 0 1.167763 -0.079403 1.788222 8 1 0 2.071443 -2.404207 0.021016 9 1 0 2.620715 1.863539 -1.216883 10 1 0 3.391218 1.101271 1.301483 11 6 0 -2.771393 1.038385 0.246369 12 6 0 -1.339263 1.588774 0.116187 13 6 0 -0.423106 0.519165 -0.379252 14 6 0 -0.850559 -0.715391 -0.896450 15 6 0 -1.965893 -1.398173 -0.155375 16 6 0 -2.801144 -0.420070 0.702533 17 1 0 -3.352783 1.641602 0.968174 18 1 0 -1.364337 2.376451 -0.674460 19 1 0 -2.562132 -2.034955 -0.827099 20 1 0 -2.341744 -0.435930 1.718340 21 1 0 0.451158 -2.082338 0.631886 22 1 0 2.584072 -1.140270 1.962179 23 1 0 3.629635 -0.000083 -0.065362 24 1 0 1.650002 2.321850 0.181853 25 1 0 -0.945631 2.080721 1.021876 26 1 0 -3.272850 1.142631 -0.733785 27 1 0 -3.835234 -0.775870 0.824638 28 1 0 -1.493817 -2.095131 0.583668 29 1 0 -0.559770 -1.084334 -1.872746 30 1 0 1.443418 -1.248691 -1.997338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7434146 0.7220992 0.6229127 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 421.8108123758 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999657 -0.000222 0.006613 0.025326 Ang= -3.00 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) = 0.111331079453 A.U. after 18 cycles NFock= 17 Conv=0.32D-08 -V/T= 1.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004046194 -0.001658194 -0.001636050 2 6 -0.034596907 0.000782961 -0.003918384 3 6 0.027053228 -0.040669720 -0.008281795 4 6 0.010461848 0.032553041 -0.015012779 5 6 0.001799285 -0.004669035 -0.009541554 6 6 -0.001395589 -0.000156284 0.001171088 7 1 -0.000300238 -0.000647590 -0.001214836 8 1 0.000151911 -0.002360546 -0.002074193 9 1 -0.000889963 -0.003319601 0.001246588 10 1 0.000942192 -0.000464447 -0.000995465 11 6 0.001401210 0.002206483 -0.001019004 12 6 -0.002816425 -0.003423175 0.005272523 13 6 -0.008288167 0.052454034 0.018518437 14 6 0.006246911 -0.026770870 0.011461392 15 6 -0.011084661 -0.004780340 -0.003937038 16 6 -0.008303926 -0.002215256 -0.003673432 17 1 0.000081426 0.001997023 0.000863899 18 1 -0.002073303 0.002583990 -0.002597214 19 1 0.003833774 0.003609763 -0.000542516 20 1 0.002775027 -0.001592170 -0.001602221 21 1 0.000070746 0.001523342 -0.001556127 22 1 -0.000298626 0.000875712 -0.000467292 23 1 -0.000291049 0.000696457 -0.000687909 24 1 -0.001048981 -0.000011400 0.001290879 25 1 0.002919911 -0.003695172 -0.001688843 26 1 0.001306076 -0.001170666 0.000357483 27 1 0.000661389 -0.000570786 0.002851852 28 1 -0.000221589 -0.003998324 0.003482672 29 1 0.025031071 -0.001546747 0.012686492 30 1 -0.009080388 0.004437517 0.001243347 ------------------------------------------------------------------- Cartesian Forces: Max 0.052454034 RMS 0.010860898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044749994 RMS 0.007645578 Search for a saddle point. Step number 14 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03912 -0.00829 0.00064 0.00168 0.00263 Eigenvalues --- 0.00779 0.01134 0.01659 0.01885 0.02516 Eigenvalues --- 0.02950 0.03063 0.03067 0.03152 0.03163 Eigenvalues --- 0.03268 0.03345 0.03363 0.03406 0.03425 Eigenvalues --- 0.03701 0.04046 0.04129 0.04585 0.04667 Eigenvalues --- 0.05182 0.05865 0.06157 0.06618 0.06679 Eigenvalues --- 0.06737 0.06819 0.06843 0.07162 0.07287 Eigenvalues --- 0.07356 0.07443 0.07520 0.08312 0.08647 Eigenvalues --- 0.09015 0.09391 0.09570 0.09601 0.09839 Eigenvalues --- 0.11989 0.13021 0.14289 0.15462 0.16331 Eigenvalues --- 0.16874 0.18059 0.22130 0.23884 0.24504 Eigenvalues --- 0.24616 0.24758 0.25155 0.25260 0.25398 Eigenvalues --- 0.25402 0.25436 0.25438 0.25455 0.25468 Eigenvalues --- 0.26083 0.26259 0.27047 0.27093 0.27480 Eigenvalues --- 0.27562 0.31321 0.31441 0.34286 0.34478 Eigenvalues --- 0.34500 0.34837 0.38306 0.39355 0.42802 Eigenvalues --- 0.43502 0.47066 0.53906 0.61148 Eigenvectors required to have negative eigenvalues: D26 A44 A17 D73 D37 1 -0.24057 -0.23413 -0.22939 -0.21494 -0.20855 A43 D28 D86 D87 D72 1 0.18719 -0.16548 -0.16182 -0.15292 -0.15215 RFO step: Lambda0=3.541892053D-03 Lambda=-5.18552645D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.779 Iteration 1 RMS(Cart)= 0.14503599 RMS(Int)= 0.00858390 Iteration 2 RMS(Cart)= 0.01684505 RMS(Int)= 0.00094852 Iteration 3 RMS(Cart)= 0.00012753 RMS(Int)= 0.00094421 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00094421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95621 0.00093 0.00000 -0.01126 -0.01160 2.94461 R2 2.94358 -0.00546 0.00000 -0.02051 -0.02158 2.92200 R3 2.08875 0.00028 0.00000 0.00384 0.00384 2.09259 R4 2.08221 0.00004 0.00000 0.00056 0.00056 2.08278 R5 2.83461 0.02156 0.00000 0.02263 0.02315 2.85777 R6 2.09690 0.00083 0.00000 -0.00169 -0.00169 2.09521 R7 2.07935 -0.00017 0.00000 0.00533 0.00533 2.08468 R8 2.70842 0.03637 0.00000 0.07000 0.07022 2.77864 R9 2.02699 0.00187 0.00000 0.00049 0.00049 2.02748 R10 2.79925 0.00193 0.00000 -0.00115 -0.00030 2.79895 R11 2.62480 -0.00600 0.00000 -0.07115 -0.07115 2.55365 R12 2.96051 0.00073 0.00000 -0.01013 -0.01026 2.95025 R13 2.07561 -0.00026 0.00000 0.00721 0.00721 2.08283 R14 2.09640 -0.00117 0.00000 -0.00579 -0.00579 2.09060 R15 2.07923 -0.00002 0.00000 0.00256 0.00256 2.08180 R16 2.09154 -0.00047 0.00000 0.00022 0.00022 2.09176 R17 2.90973 0.00103 0.00000 -0.00765 -0.00721 2.90252 R18 2.88829 0.00763 0.00000 0.02164 0.02108 2.90937 R19 2.08974 0.00029 0.00000 0.00201 0.00201 2.09175 R20 2.08986 0.00088 0.00000 -0.00040 -0.00040 2.08946 R21 2.82125 -0.00445 0.00000 -0.00590 -0.00514 2.81610 R22 2.10955 -0.00010 0.00000 -0.00380 -0.00380 2.10575 R23 2.08490 -0.00130 0.00000 0.00529 0.00529 2.09019 R24 2.65528 0.04475 0.00000 0.07245 0.07263 2.72791 R25 2.84047 -0.00486 0.00000 -0.02197 -0.02218 2.81829 R26 2.04739 0.00666 0.00000 0.01500 0.01500 2.06239 R27 2.92165 -0.00224 0.00000 -0.01558 -0.01616 2.90549 R28 2.08059 -0.00046 0.00000 0.00668 0.00668 2.08727 R29 2.11682 0.00055 0.00000 -0.00608 -0.00608 2.11075 R30 2.10699 0.00009 0.00000 -0.00388 -0.00388 2.10312 R31 2.07942 0.00038 0.00000 0.00394 0.00394 2.08336 A1 1.97640 -0.00612 0.00000 -0.01365 -0.01462 1.96178 A2 1.89861 0.00132 0.00000 -0.00610 -0.00545 1.89316 A3 1.90380 0.00301 0.00000 0.01762 0.01760 1.92140 A4 1.89497 0.00359 0.00000 0.00839 0.00801 1.90297 A5 1.91387 -0.00019 0.00000 0.00116 0.00210 1.91597 A6 1.87336 -0.00140 0.00000 -0.00740 -0.00753 1.86583 A7 1.84301 0.00753 0.00000 0.04450 0.04499 1.88800 A8 1.89717 -0.00295 0.00000 0.00609 0.00550 1.90267 A9 1.95337 -0.00305 0.00000 -0.03020 -0.03052 1.92285 A10 1.88415 0.00136 0.00000 0.01289 0.01139 1.89554 A11 2.03778 -0.00382 0.00000 -0.03884 -0.03813 1.99964 A12 1.84450 0.00077 0.00000 0.00839 0.00865 1.85315 A13 1.93340 0.00456 0.00000 0.00899 0.00692 1.94032 A14 2.10126 -0.00560 0.00000 -0.02729 -0.03218 2.06908 A15 2.21671 -0.00276 0.00000 -0.02135 -0.02680 2.18991 A16 2.08760 -0.01859 0.00000 -0.05495 -0.05455 2.03305 A17 1.76482 0.01294 0.00000 0.01019 0.00997 1.77478 A18 2.30160 0.00278 0.00000 0.05529 0.05537 2.35698 A19 1.77130 0.01551 0.00000 0.06108 0.06115 1.83245 A20 2.02175 -0.00364 0.00000 -0.04651 -0.04583 1.97592 A21 1.92671 -0.00569 0.00000 0.00973 0.00788 1.93460 A22 1.97112 -0.00992 0.00000 -0.05012 -0.04955 1.92156 A23 1.92357 0.00055 0.00000 0.01532 0.01387 1.93744 A24 1.85004 0.00309 0.00000 0.01298 0.01329 1.86333 A25 1.96509 0.00862 0.00000 0.01965 0.01771 1.98279 A26 1.92715 -0.00145 0.00000 -0.01017 -0.00940 1.91775 A27 1.89260 -0.00417 0.00000 -0.00111 -0.00070 1.89190 A28 1.92001 -0.00218 0.00000 -0.00105 -0.00074 1.91927 A29 1.89224 -0.00265 0.00000 -0.01118 -0.01030 1.88195 A30 1.86337 0.00141 0.00000 0.00296 0.00263 1.86600 A31 1.96538 0.00337 0.00000 -0.00775 -0.00824 1.95714 A32 1.92751 -0.00340 0.00000 -0.01181 -0.01199 1.91552 A33 1.88926 0.00133 0.00000 0.01823 0.01857 1.90783 A34 1.89175 0.00055 0.00000 -0.00452 -0.00431 1.88744 A35 1.92372 -0.00221 0.00000 0.00801 0.00786 1.93158 A36 1.86365 0.00015 0.00000 -0.00189 -0.00187 1.86178 A37 1.92062 0.00576 0.00000 0.02990 0.03007 1.95069 A38 1.86628 0.00389 0.00000 0.04846 0.04724 1.91353 A39 2.00625 -0.00803 0.00000 -0.06590 -0.06576 1.94049 A40 1.85904 -0.00083 0.00000 0.01329 0.01129 1.87033 A41 1.95297 -0.00081 0.00000 -0.01325 -0.01411 1.93885 A42 1.84918 0.00049 0.00000 -0.00481 -0.00368 1.84550 A43 2.29129 -0.00227 0.00000 0.00259 0.00047 2.29176 A44 1.78557 0.01953 0.00000 0.08050 0.07864 1.86420 A45 2.17117 -0.01683 0.00000 -0.05571 -0.05689 2.11428 A46 2.03014 0.00400 0.00000 0.04464 0.04440 2.07454 A47 2.15224 0.00977 0.00000 0.06205 0.06225 2.21449 A48 2.08144 -0.01483 0.00000 -0.10418 -0.10419 1.97726 A49 1.96825 -0.00039 0.00000 -0.01295 -0.01512 1.95313 A50 1.94309 0.00187 0.00000 0.00457 0.00328 1.94638 A51 1.87046 -0.00042 0.00000 0.01386 0.01407 1.88452 A52 1.99531 -0.00656 0.00000 -0.05101 -0.05070 1.94461 A53 1.82885 0.00678 0.00000 0.06044 0.06093 1.88978 A54 1.84511 -0.00057 0.00000 -0.00590 -0.00516 1.83996 A55 2.01258 -0.00160 0.00000 -0.01151 -0.01353 1.99905 A56 1.85195 0.00230 0.00000 0.02183 0.02205 1.87400 A57 1.93901 -0.00032 0.00000 -0.01243 -0.01192 1.92709 A58 1.84829 0.00320 0.00000 0.02259 0.02327 1.87157 A59 1.94412 -0.00239 0.00000 -0.01176 -0.01173 1.93239 A60 1.85616 -0.00063 0.00000 -0.00411 -0.00417 1.85199 D1 -0.51800 -0.00396 0.00000 -0.02475 -0.02383 -0.54184 D2 1.49990 0.00005 0.00000 0.01569 0.01647 1.51637 D3 -2.75265 -0.00258 0.00000 0.01228 0.01285 -2.73980 D4 1.59052 -0.00247 0.00000 -0.02730 -0.02688 1.56363 D5 -2.67477 0.00155 0.00000 0.01314 0.01342 -2.66135 D6 -0.64413 -0.00108 0.00000 0.00973 0.00980 -0.63433 D7 -2.65437 -0.00174 0.00000 -0.02976 -0.02921 -2.68358 D8 -0.63647 0.00228 0.00000 0.01068 0.01109 -0.62538 D9 1.39417 -0.00035 0.00000 0.00727 0.00747 1.40164 D10 1.12506 -0.00114 0.00000 -0.05206 -0.05157 1.07349 D11 -3.00458 0.00115 0.00000 -0.04683 -0.04683 -3.05141 D12 -0.96868 -0.00040 0.00000 -0.04961 -0.04930 -1.01798 D13 -0.98553 -0.00136 0.00000 -0.04136 -0.04079 -1.02632 D14 1.16802 0.00093 0.00000 -0.03613 -0.03606 1.13196 D15 -3.07927 -0.00062 0.00000 -0.03891 -0.03853 -3.11779 D16 -3.02738 -0.00163 0.00000 -0.03793 -0.03752 -3.06490 D17 -0.87383 0.00066 0.00000 -0.03270 -0.03278 -0.90661 D18 1.16207 -0.00089 0.00000 -0.03548 -0.03525 1.12682 D19 -0.54428 0.00647 0.00000 0.04475 0.04518 -0.49910 D20 2.34717 -0.00842 0.00000 -0.11048 -0.10942 2.23775 D21 -2.57107 0.00548 0.00000 0.00953 0.00921 -2.56186 D22 0.32038 -0.00941 0.00000 -0.14570 -0.14539 0.17499 D23 1.63887 0.00592 0.00000 0.01409 0.01421 1.65308 D24 -1.75287 -0.00897 0.00000 -0.14115 -0.14039 -1.89326 D25 1.34052 -0.02250 0.00000 -0.07182 -0.07138 1.26914 D26 -1.33666 -0.02017 0.00000 -0.11006 -0.10935 -1.44602 D27 -1.53038 -0.00600 0.00000 0.09676 0.09661 -1.43378 D28 2.07561 -0.00366 0.00000 0.05852 0.05863 2.13425 D29 -0.68780 0.00805 0.00000 -0.02139 -0.02114 -0.70893 D30 1.45375 0.00468 0.00000 -0.06616 -0.06610 1.38765 D31 -2.72725 0.00173 0.00000 -0.07471 -0.07500 -2.80225 D32 1.82249 0.00469 0.00000 -0.00035 -0.00033 1.82216 D33 -2.31915 0.00131 0.00000 -0.04512 -0.04528 -2.36443 D34 -0.21697 -0.00164 0.00000 -0.05367 -0.05419 -0.27116 D35 3.09014 -0.02423 0.00000 -0.22205 -0.22372 2.86642 D36 -0.33178 -0.02452 0.00000 -0.12197 -0.11879 -0.45057 D37 0.49883 -0.01337 0.00000 -0.21932 -0.22250 0.27633 D38 -2.92308 -0.01366 0.00000 -0.11924 -0.11757 -3.04065 D39 -0.47348 0.00289 0.00000 0.06550 0.06537 -0.40811 D40 -2.63101 0.00024 0.00000 0.06544 0.06543 -2.56557 D41 1.62046 0.00128 0.00000 0.06886 0.06854 1.68900 D42 -2.64947 0.00250 0.00000 0.10894 0.10906 -2.54042 D43 1.47619 -0.00015 0.00000 0.10889 0.10912 1.58531 D44 -0.55553 0.00089 0.00000 0.11231 0.11222 -0.44331 D45 1.56826 0.00463 0.00000 0.11455 0.11505 1.68331 D46 -0.58926 0.00198 0.00000 0.11449 0.11512 -0.47415 D47 -2.62098 0.00301 0.00000 0.11791 0.11822 -2.50276 D48 0.62281 -0.00205 0.00000 -0.02088 -0.02176 0.60105 D49 2.63517 0.00204 0.00000 0.03656 0.03712 2.67228 D50 -1.60099 0.00062 0.00000 0.02515 0.02446 -1.57653 D51 2.74030 -0.00144 0.00000 -0.04047 -0.04112 2.69918 D52 -1.53052 0.00264 0.00000 0.01697 0.01776 -1.51277 D53 0.51651 0.00122 0.00000 0.00556 0.00510 0.52161 D54 -1.50839 -0.00237 0.00000 -0.03870 -0.03937 -1.54776 D55 0.50397 0.00172 0.00000 0.01874 0.01951 0.52348 D56 2.55100 0.00030 0.00000 0.00733 0.00685 2.55785 D57 -0.94677 -0.00544 0.00000 -0.05363 -0.05381 -1.00059 D58 1.09305 -0.00082 0.00000 -0.01730 -0.01757 1.07549 D59 3.10335 -0.00043 0.00000 -0.01610 -0.01624 3.08711 D60 -3.08452 -0.00374 0.00000 -0.03035 -0.03045 -3.11497 D61 -1.04469 0.00088 0.00000 0.00598 0.00579 -1.03889 D62 0.96561 0.00127 0.00000 0.00717 0.00712 0.97273 D63 1.16484 -0.00301 0.00000 -0.02992 -0.03006 1.13478 D64 -3.07851 0.00161 0.00000 0.00641 0.00619 -3.07233 D65 -1.06822 0.00199 0.00000 0.00761 0.00751 -1.06071 D66 3.00905 0.00852 0.00000 0.15439 0.15317 -3.12097 D67 0.20122 0.00340 0.00000 0.01455 0.01582 0.21704 D68 0.99211 0.00150 0.00000 0.07502 0.07336 1.06547 D69 -1.81572 -0.00363 0.00000 -0.06481 -0.06398 -1.87970 D70 -1.02106 0.00182 0.00000 0.07987 0.07857 -0.94249 D71 2.45429 -0.00331 0.00000 -0.05997 -0.05877 2.39552 D72 2.65197 -0.00888 0.00000 -0.07398 -0.07458 2.57739 D73 -0.70180 -0.01646 0.00000 -0.07333 -0.07290 -0.77469 D74 -0.74435 -0.00666 0.00000 0.02705 0.02639 -0.71795 D75 2.18508 -0.01424 0.00000 0.02770 0.02808 2.21315 D76 0.38050 0.00442 0.00000 -0.07979 -0.08024 0.30026 D77 2.65034 -0.00337 0.00000 -0.15767 -0.15854 2.49179 D78 -1.62306 -0.00332 0.00000 -0.15433 -0.15477 -1.77783 D79 -2.55799 0.00863 0.00000 -0.10083 -0.10037 -2.65836 D80 -0.28815 0.00084 0.00000 -0.17871 -0.17868 -0.46683 D81 1.72164 0.00089 0.00000 -0.17537 -0.17490 1.54673 D82 0.42161 0.00079 0.00000 0.10425 0.10398 0.52558 D83 -1.62029 -0.00332 0.00000 0.06836 0.06843 -1.55186 D84 2.65211 -0.00320 0.00000 0.06628 0.06620 2.71831 D85 -1.82136 0.00438 0.00000 0.15530 0.15444 -1.66692 D86 2.41994 0.00027 0.00000 0.11941 0.11889 2.53883 D87 0.40915 0.00040 0.00000 0.11734 0.11666 0.52581 D88 2.45013 0.00415 0.00000 0.15046 0.15044 2.60057 D89 0.40824 0.00004 0.00000 0.11457 0.11489 0.52313 D90 -1.60254 0.00016 0.00000 0.11249 0.11265 -1.48989 Item Value Threshold Converged? Maximum Force 0.044750 0.000450 NO RMS Force 0.007646 0.000300 NO Maximum Displacement 0.714946 0.001800 NO RMS Displacement 0.151736 0.001200 NO Predicted change in Energy=-4.109790D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190613 -0.349844 -1.133003 2 6 0 -1.630374 -1.413971 -0.142138 3 6 0 -1.175690 -0.698951 1.110442 4 6 0 -0.754374 0.677962 0.812679 5 6 0 -1.831247 1.644470 0.496472 6 6 0 -2.831664 0.853958 -0.404428 7 1 0 -1.357616 0.013014 -1.765994 8 1 0 -2.442374 -2.118959 0.127947 9 1 0 -2.348392 2.026826 1.391555 10 1 0 -3.294319 1.532910 -1.138310 11 6 0 2.795340 0.700050 -0.626967 12 6 0 1.447592 1.383850 -0.352884 13 6 0 0.516191 0.490624 0.392357 14 6 0 0.982944 -0.730215 1.005155 15 6 0 1.957077 -1.581478 0.263115 16 6 0 2.638699 -0.810604 -0.879300 17 1 0 3.269034 1.151342 -1.519825 18 1 0 1.608259 2.289587 0.276024 19 1 0 2.699942 -2.034368 0.943587 20 1 0 2.002725 -0.932116 -1.784488 21 1 0 -0.849703 -2.018329 -0.634355 22 1 0 -2.928251 -0.812850 -1.808481 23 1 0 -3.646040 0.476866 0.243526 24 1 0 -1.426109 2.524232 -0.038112 25 1 0 0.985954 1.747309 -1.290012 26 1 0 3.478666 0.885116 0.222372 27 1 0 3.613387 -1.262146 -1.127343 28 1 0 1.396986 -2.440611 -0.179362 29 1 0 0.848260 -1.034449 2.044573 30 1 0 -1.533616 -1.049120 2.059323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558219 0.000000 3 C 2.486964 1.512266 0.000000 4 C 2.627708 2.460739 1.470395 0.000000 5 C 2.600312 3.130851 2.509648 1.481141 0.000000 6 C 1.546256 2.579805 2.729214 2.414013 1.561206 7 H 1.107352 2.178897 2.968817 2.730497 2.829263 8 H 2.187041 1.108737 2.141543 3.337809 3.830494 9 H 3.470857 3.834951 2.980623 2.166893 1.102184 10 H 2.182421 3.527772 3.811388 3.314908 2.196711 11 C 5.120359 4.928600 4.554654 3.830606 4.853798 12 C 4.104974 4.164864 3.655269 2.589492 3.397074 13 C 3.218679 2.919060 2.189337 1.351333 2.617759 14 C 3.845499 2.934831 2.161426 2.244612 3.717197 15 C 4.546361 3.614152 3.363190 3.571983 4.981224 16 C 4.857871 4.374065 4.303614 4.073275 5.282097 17 H 5.675467 5.699391 5.486115 4.674663 5.506496 18 H 4.835637 4.937606 4.168691 2.909875 3.506419 19 H 5.573811 4.507253 4.102645 4.393879 5.853668 20 H 4.283405 4.016082 4.305497 4.115730 5.151788 21 H 2.197847 1.103165 2.211637 3.061533 3.957056 22 H 1.102160 2.196026 3.406546 3.717357 3.543254 23 H 2.167152 2.790503 2.869969 2.953999 2.172730 24 H 3.169158 3.944868 3.430859 2.140978 1.106299 25 H 3.809630 4.261042 4.052046 2.931477 3.337472 26 H 5.958430 5.614353 4.996095 4.279019 5.370933 27 H 5.875265 5.337669 5.316025 5.158008 6.381946 28 H 4.260469 3.196918 3.363872 3.916375 5.250345 29 H 4.449766 3.327067 2.254226 2.649217 4.093040 30 H 3.333403 2.233587 1.072896 2.268072 3.128340 6 7 8 9 10 6 C 0.000000 7 H 2.175746 0.000000 8 H 3.045194 3.051069 0.000000 9 H 2.198801 3.873912 4.335098 0.000000 10 H 1.101639 2.540648 3.957950 2.745714 0.000000 11 C 5.633506 4.360785 5.995862 5.682671 6.167583 12 C 4.312247 3.427136 5.256682 4.226817 4.808828 13 C 3.460493 2.897886 3.953852 3.400610 4.236660 14 C 4.364375 3.702685 3.798803 4.341472 5.292557 15 C 5.413780 4.200819 4.434222 5.729773 6.264229 16 C 5.737695 4.175536 5.342624 6.170808 6.384344 17 H 6.208951 4.770983 6.784556 6.387338 6.585496 18 H 4.715609 4.260169 5.988726 4.119289 5.158311 19 H 6.384218 5.291255 5.207287 6.494586 7.279487 20 H 5.335349 3.490774 4.982460 6.146122 5.878145 21 H 3.497295 2.380113 1.768567 4.765885 4.340670 22 H 2.181500 1.775036 2.385740 4.317433 2.466926 23 H 1.106910 3.080619 2.863648 2.324702 1.774375 24 H 2.213501 3.049013 4.756006 1.772560 2.383980 25 H 4.019521 2.954092 5.358365 4.287983 4.288323 26 H 6.341460 5.301300 6.640188 6.051867 6.938618 27 H 6.821964 5.171535 6.243566 7.259821 7.451769 28 H 5.365289 4.015658 3.865046 6.037684 6.222282 29 H 4.806821 4.525869 3.959532 4.473971 5.820914 30 H 3.372937 3.973935 2.387595 3.251340 4.471220 11 12 13 14 15 11 C 0.000000 12 C 1.535946 0.000000 13 C 2.505475 1.490217 0.000000 14 C 2.827412 2.555277 1.443547 0.000000 15 C 2.588494 3.071189 2.527146 1.491377 0.000000 16 C 1.539573 2.551760 2.795594 2.509812 1.537519 17 H 1.106908 2.175652 3.416304 3.891271 3.516875 18 H 2.179721 1.114315 2.107704 3.168889 3.886771 19 H 3.154803 3.864380 3.383520 2.157009 1.104536 20 H 2.152222 2.778734 2.995435 2.977050 2.148588 21 H 4.547085 4.114804 3.035564 2.775937 2.978978 22 H 6.036915 5.108058 4.290328 4.818799 5.361785 23 H 6.503764 5.208014 4.164914 4.844029 5.969262 24 H 4.636273 3.107686 2.844889 4.181312 5.328559 25 H 2.193230 1.106083 2.151813 3.377266 3.799488 26 H 1.105695 2.169082 2.993456 3.074195 2.898444 27 H 2.183985 3.505960 3.869666 3.427788 2.186026 28 H 3.466914 3.828730 3.113648 2.121312 1.116959 29 H 3.733193 3.457625 2.272869 1.091370 2.168481 30 H 5.386615 4.541552 3.057989 2.747007 3.961655 16 17 18 19 20 16 C 0.000000 17 H 2.157968 0.000000 18 H 3.465222 2.697934 0.000000 19 H 2.196420 4.067064 4.509324 0.000000 20 H 1.112921 2.452424 3.844566 3.023816 0.000000 21 H 3.699668 5.272084 5.042669 3.884603 3.261750 22 H 5.643963 6.507512 5.877942 6.382989 4.932477 23 H 6.512776 7.168164 5.558298 6.860603 6.164951 24 H 5.324603 5.111230 3.059597 6.226465 5.172338 25 H 3.072974 2.370748 1.770253 4.714637 2.908205 26 H 2.189679 1.774844 2.339624 3.106437 3.083541 27 H 1.102467 2.469321 4.313327 2.391539 1.770590 28 H 2.165337 4.266559 4.756762 1.767411 2.284492 29 H 3.435812 4.831434 3.841169 2.375023 4.000621 30 H 5.108875 6.381049 4.919198 4.487605 5.224394 21 22 23 24 25 21 H 0.000000 22 H 2.674344 0.000000 23 H 3.849178 2.527710 0.000000 24 H 4.617641 4.065310 3.033005 0.000000 25 H 4.240231 4.705765 5.041938 2.826466 0.000000 26 H 5.281927 6.932247 7.136425 5.177970 3.040443 27 H 4.553463 6.592332 7.589646 6.396844 3.998336 28 H 2.330870 4.900134 5.841457 5.713097 4.352145 29 H 3.320806 5.399738 5.072138 4.708985 4.344720 30 H 2.943298 4.118342 3.176175 4.144832 5.038482 26 27 28 29 30 26 H 0.000000 27 H 2.539807 0.000000 28 H 3.944013 2.683259 0.000000 29 H 3.731512 4.214122 2.687802 0.000000 30 H 5.677908 6.057381 3.941623 2.381968 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.067376 -0.487345 1.286896 2 6 0 1.426013 -1.576451 0.375551 3 6 0 1.126842 -0.950658 -0.968259 4 6 0 0.868955 0.490994 -0.837130 5 6 0 2.042680 1.348913 -0.554073 6 6 0 2.890127 0.544986 0.481736 7 1 0 1.257117 0.039272 1.827620 8 1 0 2.154566 -2.399152 0.228342 9 1 0 2.646942 1.567634 -1.449527 10 1 0 3.398625 1.238118 1.170652 11 6 0 -2.715312 1.095721 0.371539 12 6 0 -1.280216 1.578511 0.113576 13 6 0 -0.434034 0.504556 -0.479166 14 6 0 -1.020977 -0.709830 -0.993552 15 6 0 -2.129836 -1.352632 -0.231028 16 6 0 -2.763331 -0.386847 0.783816 17 1 0 -3.171045 1.694213 1.183549 18 1 0 -1.294321 2.424107 -0.612004 19 1 0 -2.889988 -1.783133 -0.906925 20 1 0 -2.192621 -0.486147 1.734092 21 1 0 0.552197 -2.025787 0.877065 22 1 0 2.706828 -0.960611 2.049704 23 1 0 3.680865 0.004958 -0.073560 24 1 0 1.726461 2.323456 -0.136738 25 1 0 -0.822492 1.982270 1.036011 26 1 0 -3.327622 1.269456 -0.532592 27 1 0 -3.798180 -0.688226 1.015528 28 1 0 -1.705026 -2.220457 0.329341 29 1 0 -0.875411 -1.138065 -1.986786 30 1 0 1.483383 -1.441416 -1.853212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7098612 0.6965394 0.6148375 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 418.6857484746 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999705 0.020384 -0.010771 0.007697 Ang= 2.79 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) = 0.914784021443E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001452549 -0.000112469 0.001823274 2 6 -0.010860083 0.004592620 0.004251735 3 6 0.036053131 -0.018171160 -0.009254488 4 6 -0.022569141 -0.003375035 -0.004287734 5 6 0.001599743 0.000040904 -0.006179524 6 6 -0.001790252 0.000874436 0.001257543 7 1 -0.000667602 -0.000038214 -0.000578349 8 1 0.001039804 -0.001032363 -0.000700118 9 1 0.000610044 -0.000270625 0.001157154 10 1 0.000482552 0.000268587 -0.000238178 11 6 0.001189830 -0.003245403 -0.001271720 12 6 -0.001730724 0.002658562 0.001086552 13 6 0.028912760 0.017708461 0.018386718 14 6 -0.034849053 -0.016465460 0.002674169 15 6 -0.004075873 -0.002433583 -0.005383139 16 6 -0.003503204 0.001539242 -0.005322091 17 1 0.000662830 0.001410705 0.001179212 18 1 0.000810322 0.000712879 -0.002367232 19 1 0.000996727 0.001867733 0.000645879 20 1 0.001765234 -0.000092612 -0.000732896 21 1 0.001013362 0.001724045 0.001585061 22 1 0.000014513 -0.000316399 0.000335916 23 1 -0.001048602 0.000407092 -0.000842441 24 1 -0.001020343 0.000006333 0.000201467 25 1 -0.000243082 -0.001484806 -0.000499346 26 1 0.000144140 -0.001861232 0.000080874 27 1 0.000730893 0.000193785 0.001555136 28 1 0.001830528 -0.000801839 0.000973273 29 1 0.005267749 0.011732937 0.000220187 30 1 -0.002218754 0.003962878 0.000243103 ------------------------------------------------------------------- Cartesian Forces: Max 0.036053131 RMS 0.008026247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041496381 RMS 0.005628191 Search for a saddle point. Step number 15 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04396 -0.00517 0.00096 0.00191 0.00263 Eigenvalues --- 0.00953 0.01135 0.01660 0.01895 0.02522 Eigenvalues --- 0.02956 0.03064 0.03067 0.03153 0.03164 Eigenvalues --- 0.03267 0.03344 0.03383 0.03417 0.03449 Eigenvalues --- 0.03706 0.04062 0.04140 0.04581 0.04680 Eigenvalues --- 0.05217 0.05866 0.06132 0.06623 0.06688 Eigenvalues --- 0.06761 0.06832 0.06855 0.07208 0.07302 Eigenvalues --- 0.07378 0.07476 0.07556 0.08345 0.08738 Eigenvalues --- 0.09030 0.09514 0.09588 0.09648 0.09951 Eigenvalues --- 0.12094 0.13243 0.14562 0.15700 0.16475 Eigenvalues --- 0.16988 0.20867 0.22826 0.23925 0.24513 Eigenvalues --- 0.24760 0.24879 0.25185 0.25316 0.25400 Eigenvalues --- 0.25405 0.25436 0.25441 0.25462 0.25476 Eigenvalues --- 0.26122 0.26526 0.27069 0.27162 0.27490 Eigenvalues --- 0.27696 0.31343 0.31450 0.34312 0.34497 Eigenvalues --- 0.34525 0.35007 0.38333 0.39480 0.43099 Eigenvalues --- 0.43613 0.49046 0.54036 0.62320 Eigenvectors required to have negative eigenvalues: D37 D26 A17 D35 A44 1 -0.37315 -0.28933 -0.26174 -0.24451 -0.24357 D73 D66 A18 A43 D72 1 -0.22208 0.21580 0.20065 0.19382 -0.17409 RFO step: Lambda0=3.053475093D-02 Lambda=-1.51988227D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15872302 RMS(Int)= 0.01538865 Iteration 2 RMS(Cart)= 0.04091899 RMS(Int)= 0.00196092 Iteration 3 RMS(Cart)= 0.00140792 RMS(Int)= 0.00188752 Iteration 4 RMS(Cart)= 0.00000346 RMS(Int)= 0.00188751 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00188751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94461 0.00141 0.00000 0.00659 0.00627 2.95087 R2 2.92200 0.00223 0.00000 0.00514 0.00368 2.92569 R3 2.09259 -0.00018 0.00000 -0.00291 -0.00291 2.08968 R4 2.08278 -0.00008 0.00000 -0.00042 -0.00042 2.08236 R5 2.85777 -0.00548 0.00000 -0.00848 -0.00712 2.85065 R6 2.09521 -0.00028 0.00000 -0.00006 -0.00006 2.09515 R7 2.08468 -0.00093 0.00000 -0.00407 -0.00407 2.08061 R8 2.77864 -0.00146 0.00000 -0.04601 -0.04500 2.73364 R9 2.02748 -0.00034 0.00000 0.00441 0.00441 2.03189 R10 2.79895 -0.00031 0.00000 0.02298 0.02364 2.82259 R11 2.55365 -0.00704 0.00000 0.06239 0.06239 2.61604 R12 2.95025 0.00055 0.00000 -0.00031 -0.00142 2.94883 R13 2.08283 0.00056 0.00000 -0.00436 -0.00436 2.07846 R14 2.09060 -0.00047 0.00000 0.00364 0.00364 2.09424 R15 2.08180 0.00012 0.00000 -0.00107 -0.00107 2.08073 R16 2.09176 0.00014 0.00000 0.00166 0.00166 2.09342 R17 2.90252 0.00259 0.00000 0.00636 0.00650 2.90902 R18 2.90937 0.00139 0.00000 -0.00998 -0.00883 2.90054 R19 2.09175 -0.00009 0.00000 -0.00228 -0.00228 2.08947 R20 2.08946 -0.00016 0.00000 0.00222 0.00222 2.09168 R21 2.81610 -0.00063 0.00000 0.02306 0.02361 2.83971 R22 2.10575 -0.00064 0.00000 0.00122 0.00122 2.10698 R23 2.09019 0.00004 0.00000 -0.00680 -0.00680 2.08340 R24 2.72791 -0.00849 0.00000 -0.03391 -0.03300 2.69491 R25 2.81829 0.00232 0.00000 0.01001 0.00859 2.82689 R26 2.06239 -0.00371 0.00000 -0.01055 -0.01055 2.05184 R27 2.90549 0.00393 0.00000 0.00747 0.00619 2.91168 R28 2.08727 0.00030 0.00000 -0.00395 -0.00395 2.08332 R29 2.11075 -0.00069 0.00000 0.00170 0.00170 2.11245 R30 2.10312 -0.00040 0.00000 -0.00059 -0.00059 2.10253 R31 2.08336 0.00022 0.00000 -0.00137 -0.00137 2.08199 A1 1.96178 0.00611 0.00000 -0.01295 -0.01403 1.94775 A2 1.89316 -0.00201 0.00000 0.00916 0.00877 1.90193 A3 1.92140 -0.00159 0.00000 -0.00388 -0.00289 1.91851 A4 1.90297 -0.00240 0.00000 0.00692 0.00788 1.91085 A5 1.91597 -0.00120 0.00000 0.00040 0.00002 1.91599 A6 1.86583 0.00081 0.00000 0.00129 0.00113 1.86697 A7 1.88800 0.00007 0.00000 -0.02367 -0.02283 1.86517 A8 1.90267 0.00159 0.00000 -0.00464 -0.00459 1.89809 A9 1.92285 -0.00053 0.00000 0.01717 0.01662 1.93947 A10 1.89554 0.00037 0.00000 0.00005 0.00024 1.89578 A11 1.99964 -0.00130 0.00000 0.01369 0.01292 2.01256 A12 1.85315 -0.00004 0.00000 -0.00294 -0.00283 1.85032 A13 1.94032 -0.00238 0.00000 0.04437 0.04402 1.98434 A14 2.06908 0.00067 0.00000 0.00168 0.00213 2.07122 A15 2.18991 -0.00159 0.00000 -0.02679 -0.02778 2.16213 A16 2.03305 0.01328 0.00000 -0.02319 -0.02542 2.00763 A17 1.77478 -0.03107 0.00000 0.08302 0.07620 1.85099 A18 2.35698 0.01979 0.00000 -0.11854 -0.11787 2.23911 A19 1.83245 -0.00383 0.00000 0.00919 0.00879 1.84124 A20 1.97592 -0.00054 0.00000 0.03120 0.03102 2.00694 A21 1.93460 0.00263 0.00000 -0.03208 -0.03212 1.90248 A22 1.92156 0.00121 0.00000 0.00953 0.00793 1.92949 A23 1.93744 0.00125 0.00000 -0.01661 -0.01562 1.92182 A24 1.86333 -0.00062 0.00000 -0.00176 -0.00145 1.86188 A25 1.98279 -0.00307 0.00000 -0.00298 -0.00307 1.97972 A26 1.91775 0.00019 0.00000 0.01244 0.01247 1.93022 A27 1.89190 0.00161 0.00000 -0.00874 -0.00872 1.88318 A28 1.91927 0.00128 0.00000 -0.00270 -0.00199 1.91728 A29 1.88195 0.00082 0.00000 0.00436 0.00364 1.88559 A30 1.86600 -0.00068 0.00000 -0.00271 -0.00269 1.86331 A31 1.95714 -0.00021 0.00000 0.00635 0.00632 1.96346 A32 1.91552 0.00021 0.00000 0.00960 0.00955 1.92507 A33 1.90783 0.00033 0.00000 -0.01276 -0.01281 1.89503 A34 1.88744 -0.00004 0.00000 0.00635 0.00601 1.89345 A35 1.93158 -0.00007 0.00000 -0.00732 -0.00712 1.92446 A36 1.86178 -0.00023 0.00000 -0.00222 -0.00215 1.85963 A37 1.95069 -0.00768 0.00000 0.00054 0.00132 1.95201 A38 1.91353 0.00269 0.00000 -0.02148 -0.02064 1.89289 A39 1.94049 0.00059 0.00000 0.01061 0.00862 1.94911 A40 1.87033 0.00263 0.00000 -0.02758 -0.02840 1.84192 A41 1.93885 0.00330 0.00000 0.02722 0.02695 1.96581 A42 1.84550 -0.00102 0.00000 0.00874 0.00918 1.85468 A43 2.29176 0.02910 0.00000 -0.05030 -0.05727 2.23449 A44 1.86420 -0.04150 0.00000 0.04471 0.03180 1.89600 A45 2.11428 0.01352 0.00000 -0.03011 -0.03625 2.07803 A46 2.07454 -0.00590 0.00000 -0.01705 -0.01764 2.05690 A47 2.21449 -0.00478 0.00000 -0.02893 -0.02801 2.18648 A48 1.97726 0.00985 0.00000 0.04148 0.04075 2.01800 A49 1.95313 -0.00012 0.00000 0.01022 0.00575 1.95888 A50 1.94638 -0.00097 0.00000 0.00050 0.00233 1.94870 A51 1.88452 0.00148 0.00000 -0.00849 -0.00793 1.87659 A52 1.94461 0.00005 0.00000 0.01951 0.01911 1.96372 A53 1.88978 -0.00037 0.00000 -0.02787 -0.02499 1.86479 A54 1.83996 0.00001 0.00000 0.00352 0.00309 1.84304 A55 1.99905 0.00172 0.00000 -0.00285 -0.00578 1.99327 A56 1.87400 -0.00031 0.00000 -0.00396 -0.00265 1.87135 A57 1.92709 -0.00104 0.00000 0.00326 0.00370 1.93079 A58 1.87157 0.00032 0.00000 -0.00512 -0.00440 1.86717 A59 1.93239 -0.00093 0.00000 0.00645 0.00748 1.93987 A60 1.85199 0.00021 0.00000 0.00189 0.00147 1.85345 D1 -0.54184 0.00012 0.00000 0.03749 0.03616 -0.50568 D2 1.51637 0.00148 0.00000 0.02163 0.02143 1.53780 D3 -2.73980 0.00206 0.00000 0.02509 0.02473 -2.71507 D4 1.56363 -0.00039 0.00000 0.04418 0.04301 1.60664 D5 -2.66135 0.00097 0.00000 0.02831 0.02828 -2.63307 D6 -0.63433 0.00155 0.00000 0.03177 0.03158 -0.60275 D7 -2.68358 -0.00146 0.00000 0.04885 0.04782 -2.63576 D8 -0.62538 -0.00010 0.00000 0.03298 0.03310 -0.59228 D9 1.40164 0.00048 0.00000 0.03644 0.03640 1.43803 D10 1.07349 -0.00099 0.00000 0.03240 0.03089 1.10437 D11 -3.05141 -0.00140 0.00000 0.03622 0.03562 -3.01579 D12 -1.01798 -0.00119 0.00000 0.03486 0.03423 -0.98375 D13 -1.02632 -0.00074 0.00000 0.02448 0.02358 -1.00274 D14 1.13196 -0.00115 0.00000 0.02831 0.02831 1.16028 D15 -3.11779 -0.00094 0.00000 0.02694 0.02693 -3.09086 D16 -3.06490 0.00035 0.00000 0.01870 0.01762 -3.04728 D17 -0.90661 -0.00006 0.00000 0.02252 0.02235 -0.88426 D18 1.12682 0.00015 0.00000 0.02116 0.02097 1.14779 D19 -0.49910 0.00603 0.00000 -0.06993 -0.06975 -0.56885 D20 2.23775 -0.00193 0.00000 -0.03238 -0.03076 2.20699 D21 -2.56186 0.00389 0.00000 -0.05122 -0.05199 -2.61385 D22 0.17499 -0.00407 0.00000 -0.01367 -0.01300 0.16199 D23 1.65308 0.00450 0.00000 -0.05618 -0.05680 1.59628 D24 -1.89326 -0.00346 0.00000 -0.01863 -0.01780 -1.91106 D25 1.26914 -0.00529 0.00000 -0.00517 -0.00604 1.26311 D26 -1.44602 -0.01350 0.00000 0.12507 0.12991 -1.31611 D27 -1.43378 0.00272 0.00000 -0.05568 -0.05710 -1.49087 D28 2.13425 -0.00549 0.00000 0.07456 0.07885 2.21309 D29 -0.70893 0.00410 0.00000 0.09549 0.09495 -0.61398 D30 1.38765 0.00278 0.00000 0.13056 0.12910 1.51676 D31 -2.80225 0.00349 0.00000 0.12680 0.12492 -2.67733 D32 1.82216 -0.00162 0.00000 -0.01000 -0.00589 1.81627 D33 -2.36443 -0.00294 0.00000 0.02506 0.02825 -2.33618 D34 -0.27116 -0.00222 0.00000 0.02130 0.02407 -0.24708 D35 2.86642 0.00184 0.00000 0.23695 0.23675 3.10316 D36 -0.45057 0.00903 0.00000 -0.00355 -0.00449 -0.45506 D37 0.27633 -0.00115 0.00000 0.34738 0.34832 0.62466 D38 -3.04065 0.00603 0.00000 0.10689 0.10709 -2.93356 D39 -0.40811 -0.00224 0.00000 -0.08493 -0.08491 -0.49302 D40 -2.56557 -0.00123 0.00000 -0.09700 -0.09750 -2.66307 D41 1.68900 -0.00157 0.00000 -0.09477 -0.09527 1.59373 D42 -2.54042 0.00005 0.00000 -0.13300 -0.13249 -2.67291 D43 1.58531 0.00105 0.00000 -0.14507 -0.14509 1.44023 D44 -0.44331 0.00071 0.00000 -0.14284 -0.14285 -0.58616 D45 1.68331 -0.00072 0.00000 -0.12655 -0.12599 1.55732 D46 -0.47415 0.00028 0.00000 -0.13863 -0.13858 -0.61273 D47 -2.50276 -0.00005 0.00000 -0.13640 -0.13635 -2.63911 D48 0.60105 0.00102 0.00000 0.02051 0.02037 0.62142 D49 2.67228 0.00125 0.00000 -0.02745 -0.02677 2.64551 D50 -1.57653 0.00200 0.00000 -0.02360 -0.02316 -1.59969 D51 2.69918 0.00099 0.00000 0.03920 0.03886 2.73804 D52 -1.51277 0.00122 0.00000 -0.00877 -0.00828 -1.52105 D53 0.52161 0.00196 0.00000 -0.00491 -0.00467 0.51693 D54 -1.54776 0.00102 0.00000 0.03465 0.03426 -1.51351 D55 0.52348 0.00125 0.00000 -0.01332 -0.01289 0.51059 D56 2.55785 0.00199 0.00000 -0.00946 -0.00928 2.54857 D57 -1.00059 -0.00024 0.00000 0.04047 0.04022 -0.96037 D58 1.07549 0.00099 0.00000 0.02955 0.02942 1.10490 D59 3.08711 0.00053 0.00000 0.03128 0.03160 3.11870 D60 -3.11497 -0.00035 0.00000 0.02021 0.02002 -3.09495 D61 -1.03889 0.00088 0.00000 0.00929 0.00922 -1.02968 D62 0.97273 0.00042 0.00000 0.01102 0.01140 0.98412 D63 1.13478 -0.00002 0.00000 0.02322 0.02306 1.15785 D64 -3.07233 0.00121 0.00000 0.01230 0.01226 -3.06007 D65 -1.06071 0.00075 0.00000 0.01403 0.01444 -1.04627 D66 -3.12097 0.00422 0.00000 -0.23921 -0.23380 2.92842 D67 0.21704 0.00027 0.00000 0.02452 0.02394 0.24098 D68 1.06547 0.00375 0.00000 -0.19549 -0.19192 0.87356 D69 -1.87970 -0.00020 0.00000 0.06824 0.06582 -1.81388 D70 -0.94249 0.00174 0.00000 -0.20436 -0.20019 -1.14268 D71 2.39552 -0.00221 0.00000 0.05937 0.05755 2.45307 D72 2.57739 -0.00786 0.00000 0.09424 0.09977 2.67716 D73 -0.77469 -0.01189 0.00000 0.07142 0.07696 -0.69773 D74 -0.71795 0.00112 0.00000 -0.12010 -0.11979 -0.83774 D75 2.21315 -0.00290 0.00000 -0.14292 -0.14259 2.07056 D76 0.30026 -0.00335 0.00000 0.16723 0.16975 0.47001 D77 2.49179 -0.00412 0.00000 0.20138 0.20174 2.69353 D78 -1.77783 -0.00376 0.00000 0.20089 0.20204 -1.57579 D79 -2.65836 0.00159 0.00000 0.19431 0.19766 -2.46070 D80 -0.46683 0.00082 0.00000 0.22847 0.22965 -0.23718 D81 1.54673 0.00117 0.00000 0.22798 0.22995 1.77668 D82 0.52558 -0.00043 0.00000 -0.12238 -0.12175 0.40384 D83 -1.55186 -0.00130 0.00000 -0.11212 -0.11195 -1.66381 D84 2.71831 -0.00125 0.00000 -0.11484 -0.11510 2.60321 D85 -1.66692 0.00091 0.00000 -0.14605 -0.14473 -1.81165 D86 2.53883 0.00003 0.00000 -0.13579 -0.13493 2.40390 D87 0.52581 0.00009 0.00000 -0.13852 -0.13808 0.38773 D88 2.60057 0.00108 0.00000 -0.14460 -0.14389 2.45667 D89 0.52313 0.00021 0.00000 -0.13434 -0.13410 0.38903 D90 -1.48989 0.00026 0.00000 -0.13707 -0.13725 -1.62714 Item Value Threshold Converged? Maximum Force 0.041496 0.000450 NO RMS Force 0.005628 0.000300 NO Maximum Displacement 0.747579 0.001800 NO RMS Displacement 0.180667 0.001200 NO Predicted change in Energy= 1.089596D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304656 -0.462933 -1.052261 2 6 0 -1.770565 -1.460865 0.023504 3 6 0 -1.297889 -0.632706 1.192394 4 6 0 -0.757371 0.654140 0.812306 5 6 0 -1.768421 1.654349 0.355848 6 6 0 -2.854223 0.831902 -0.405484 7 1 0 -1.482209 -0.208246 -1.746190 8 1 0 -2.608697 -2.103475 0.360867 9 1 0 -2.227524 2.250305 1.158211 10 1 0 -3.341427 1.466191 -1.162236 11 6 0 2.864589 0.763830 -0.499403 12 6 0 1.470279 1.385445 -0.301403 13 6 0 0.497893 0.401771 0.285951 14 6 0 0.994459 -0.809128 0.852392 15 6 0 1.983434 -1.599439 0.055445 16 6 0 2.796103 -0.713922 -0.908646 17 1 0 3.424461 1.317099 -1.275942 18 1 0 1.553257 2.206961 0.447843 19 1 0 2.625916 -2.218469 0.703062 20 1 0 2.287935 -0.758665 -1.897416 21 1 0 -1.019195 -2.141880 -0.405323 22 1 0 -3.093975 -0.944245 -1.651913 23 1 0 -3.638237 0.542916 0.321845 24 1 0 -1.280561 2.371680 -0.333784 25 1 0 1.096058 1.849827 -1.228648 26 1 0 3.437039 0.874936 0.441402 27 1 0 3.808036 -1.120765 -1.064535 28 1 0 1.407769 -2.321109 -0.574964 29 1 0 0.880111 -1.109334 1.889568 30 1 0 -1.681714 -0.856066 2.171632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561535 0.000000 3 C 2.465944 1.508500 0.000000 4 C 2.668062 2.474271 1.446582 0.000000 5 C 2.598693 3.132892 2.480288 1.493651 0.000000 6 C 1.548206 2.571989 2.668420 2.431337 1.560453 7 H 1.105812 2.187241 2.974797 2.795532 2.823073 8 H 2.186493 1.108705 2.138414 3.351962 3.850628 9 H 3.500542 3.907576 3.029380 2.197440 1.099875 10 H 2.192831 3.527215 3.758417 3.351953 2.194159 11 C 5.341506 5.167916 4.705179 3.853726 4.794711 12 C 4.269710 4.325519 3.737260 2.595684 3.315639 13 C 3.223788 2.946896 2.261993 1.384351 2.590370 14 C 3.825143 2.959253 2.324131 2.282909 3.734807 15 C 4.572349 3.756692 3.604761 3.628150 4.975319 16 C 5.108949 4.720306 4.602361 4.178569 5.295519 17 H 6.003443 6.032740 5.674065 4.721018 5.453669 18 H 4.925661 4.967977 4.092321 2.807683 3.368588 19 H 5.520291 4.512739 4.260321 4.439645 5.867663 20 H 4.679064 4.544716 4.735074 4.314221 5.230092 21 H 2.211290 1.101014 2.215395 3.060866 3.943612 22 H 1.101938 2.196663 3.378322 3.753255 3.541312 23 H 2.162946 2.755420 2.759922 2.924433 2.175466 24 H 3.098388 3.880227 3.369845 2.130069 1.108226 25 H 4.116409 4.554788 4.213715 3.005055 3.279341 26 H 6.081774 5.722739 5.025585 4.216562 5.264182 27 H 6.147999 5.693882 5.603784 5.245547 6.388710 28 H 4.178843 3.346639 3.646209 3.932487 5.172896 29 H 4.383484 3.260652 2.336003 2.636604 4.123707 30 H 3.306977 2.233412 1.075229 2.232241 3.099479 6 7 8 9 10 6 C 0.000000 7 H 2.182160 0.000000 8 H 3.043685 3.049682 0.000000 9 H 2.202217 3.877565 4.442572 0.000000 10 H 1.101074 2.569325 3.949589 2.690741 0.000000 11 C 5.719988 4.625372 6.238458 5.557599 6.280708 12 C 4.361027 3.653005 5.408253 4.068440 4.888769 13 C 3.449606 2.902158 3.991588 3.406731 4.239176 14 C 4.368935 3.639722 3.860008 4.453632 5.294877 15 C 5.433857 4.146322 4.629794 5.811092 6.263783 16 C 5.879535 4.388752 5.723144 6.188325 6.518165 17 H 6.357279 5.159770 7.125901 6.224220 6.768486 18 H 4.695193 4.456574 5.992435 3.847182 5.205672 19 H 6.369110 5.188114 5.247046 6.613092 7.257082 20 H 5.585477 3.813111 5.557460 6.227369 6.097556 21 H 3.494382 2.398176 1.764947 4.816221 4.357047 22 H 2.183063 1.774365 2.372887 4.341967 2.472088 23 H 1.107789 3.080498 2.839870 2.367445 1.772859 24 H 2.202833 2.948147 4.719481 1.771306 2.398627 25 H 4.161549 3.339307 5.646270 4.111408 4.454532 26 H 6.348153 5.491615 6.740054 5.873051 6.990625 27 H 6.973733 5.411473 6.646198 7.261728 7.603730 28 H 5.304223 3.766688 4.129787 6.092378 6.102736 29 H 4.793841 4.428459 3.936626 4.634593 5.811043 30 H 3.296292 3.976028 2.386252 3.312773 4.388872 11 12 13 14 15 11 C 0.000000 12 C 1.539386 0.000000 13 C 2.519745 1.502709 0.000000 14 C 2.792657 2.524639 1.426082 0.000000 15 C 2.582505 3.049624 2.502960 1.495924 0.000000 16 C 1.534901 2.556148 2.820212 2.521158 1.540793 17 H 1.105702 2.184772 3.441241 3.867242 3.515017 18 H 2.167832 1.114963 2.097310 3.093979 3.850677 19 H 3.224437 3.915692 3.401194 2.161063 1.102447 20 H 2.145917 2.795179 3.052532 3.039255 2.147856 21 H 4.851369 4.318599 3.041312 2.722660 3.085827 22 H 6.304782 5.299410 4.297510 4.796362 5.396705 23 H 6.558200 5.214904 4.138693 4.855036 6.021946 24 H 4.449144 2.922469 2.725346 4.086597 5.155090 25 H 2.199748 1.102486 2.179146 3.378031 3.785996 26 H 1.106868 2.163452 2.981044 2.995192 2.895594 27 H 2.182009 3.511206 3.885740 3.418763 2.193777 28 H 3.412459 3.717161 2.997186 2.119966 1.117860 29 H 3.626855 3.372325 2.236317 1.085786 2.195799 30 H 5.516099 4.590787 3.144619 2.984040 4.296994 16 17 18 19 20 16 C 0.000000 17 H 2.157495 0.000000 18 H 3.451997 2.695310 0.000000 19 H 2.211386 4.129694 4.560719 0.000000 20 H 1.112611 2.446777 3.851613 3.001291 0.000000 21 H 4.104741 5.698122 5.124238 3.810672 3.882877 22 H 5.941254 6.909779 5.994650 6.315592 5.390702 23 H 6.670418 7.282444 5.453120 6.856397 6.460553 24 H 5.144958 4.912946 2.944248 6.115969 4.997816 25 H 3.092792 2.389037 1.774035 4.756364 2.944834 26 H 2.181260 1.773397 2.307155 3.208666 3.075575 27 H 1.101740 2.476894 4.294773 2.393066 1.770738 28 H 2.149852 4.218409 4.644428 1.768550 2.228184 29 H 3.414290 4.730935 3.678247 2.384494 4.055390 30 H 5.436833 6.533103 4.776883 4.750633 5.685486 21 22 23 24 25 21 H 0.000000 22 H 2.700560 0.000000 23 H 3.820508 2.530531 0.000000 24 H 4.521687 4.002661 3.054974 0.000000 25 H 4.591937 5.053945 5.150300 2.592572 0.000000 26 H 5.447581 7.095458 7.084070 5.009681 3.036391 27 H 4.977890 6.929207 7.754796 6.214900 4.025689 28 H 2.439479 4.829210 5.871037 5.413645 4.233340 29 H 3.152783 5.325664 5.059956 4.661465 4.304246 30 H 2.955155 4.076978 3.034278 4.105652 5.157497 26 27 28 29 30 26 H 0.000000 27 H 2.527510 0.000000 28 H 3.919902 2.727964 0.000000 29 H 3.545756 4.159279 2.796558 0.000000 30 H 5.673772 6.378102 4.385777 2.589720 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.180216 -0.551242 1.223880 2 6 0 1.628646 -1.588820 0.195487 3 6 0 1.302577 -0.825649 -1.064204 4 6 0 0.853579 0.528317 -0.823836 5 6 0 1.917713 1.477363 -0.378949 6 6 0 2.879002 0.635688 0.516887 7 1 0 1.341871 -0.173059 1.837864 8 1 0 2.426925 -2.323685 -0.032436 9 1 0 2.475385 1.964563 -1.192191 10 1 0 3.371983 1.289230 1.253239 11 6 0 -2.818984 1.042739 0.224426 12 6 0 -1.366392 1.529699 0.074239 13 6 0 -0.448877 0.424218 -0.366452 14 6 0 -1.012994 -0.785277 -0.869049 15 6 0 -2.114082 -1.422703 -0.082231 16 6 0 -2.904508 -0.396192 0.751761 17 1 0 -3.375383 1.702941 0.915172 18 1 0 -1.331384 2.289607 -0.740904 19 1 0 -2.766850 -2.039277 -0.721857 20 1 0 -2.463977 -0.399303 1.773439 21 1 0 0.795967 -2.167922 0.623879 22 1 0 2.886307 -1.043462 1.911937 23 1 0 3.678207 0.223781 -0.130261 24 1 0 1.452524 2.287345 0.217451 25 1 0 -1.011011 2.038000 0.985727 26 1 0 -3.320616 1.121022 -0.759136 27 1 0 -3.955640 -0.704591 0.869418 28 1 0 -1.643213 -2.133616 0.640607 29 1 0 -0.861549 -1.179613 -1.869297 30 1 0 1.725079 -1.160810 -1.994407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7392855 0.6740731 0.5862751 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 416.4805556329 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 -0.010850 0.002427 -0.018681 Ang= -2.49 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) = 0.106644727245 A.U. after 18 cycles NFock= 17 Conv=0.55D-08 -V/T= 1.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000943211 0.000181121 0.002712984 2 6 -0.006371633 0.005446270 0.003716666 3 6 0.016947453 -0.012329700 -0.005176054 4 6 -0.014352529 -0.008056141 -0.019442585 5 6 0.004088249 0.001263360 0.000149006 6 6 -0.000735377 0.000034598 0.001353339 7 1 -0.000322630 0.000088389 -0.000063882 8 1 0.001177421 -0.001299914 0.000042816 9 1 0.000358074 -0.001174452 0.001781805 10 1 0.000925680 -0.000174166 -0.000886468 11 6 0.000486257 -0.001014143 0.000350687 12 6 -0.004873226 -0.004035975 -0.003441284 13 6 0.021465265 0.010626939 0.032905080 14 6 -0.008005917 0.000955705 -0.003866775 15 6 -0.005752790 -0.000969346 -0.002753421 16 6 -0.004715312 0.001048104 -0.004553216 17 1 -0.000200175 0.001613203 0.000862420 18 1 -0.000134736 0.001848545 -0.002658826 19 1 0.002112633 0.002081507 0.000327832 20 1 0.002090258 -0.000324019 -0.000970095 21 1 0.000768135 0.001948133 -0.000073795 22 1 0.000098398 -0.000211898 0.000155062 23 1 -0.001137249 0.001096872 -0.000584076 24 1 -0.001394521 0.001283705 0.000751947 25 1 -0.000411784 -0.002049626 -0.001091564 26 1 0.000759908 -0.001550251 -0.000202186 27 1 0.000429132 -0.000318140 0.002044349 28 1 0.000835122 -0.001988280 0.002560111 29 1 -0.002599120 0.002675029 -0.002798351 30 1 -0.002478197 0.003304573 -0.001151527 ------------------------------------------------------------------- Cartesian Forces: Max 0.032905080 RMS 0.005978619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015975033 RMS 0.002874722 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 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03638 -0.00608 -0.00034 0.00160 0.00264 Eigenvalues --- 0.00652 0.01142 0.01657 0.01920 0.02532 Eigenvalues --- 0.02960 0.03064 0.03067 0.03153 0.03164 Eigenvalues --- 0.03267 0.03344 0.03388 0.03416 0.03451 Eigenvalues --- 0.03714 0.04060 0.04158 0.04576 0.04679 Eigenvalues --- 0.05274 0.05844 0.06129 0.06613 0.06680 Eigenvalues --- 0.06752 0.06827 0.06847 0.07224 0.07300 Eigenvalues --- 0.07367 0.07460 0.07559 0.08319 0.08776 Eigenvalues --- 0.09041 0.09453 0.09551 0.09631 0.09720 Eigenvalues --- 0.11777 0.13035 0.14487 0.15603 0.16422 Eigenvalues --- 0.16956 0.20764 0.22755 0.23942 0.24506 Eigenvalues --- 0.24717 0.24900 0.25170 0.25319 0.25400 Eigenvalues --- 0.25406 0.25436 0.25442 0.25464 0.25483 Eigenvalues --- 0.26086 0.26564 0.27058 0.27179 0.27484 Eigenvalues --- 0.27765 0.31348 0.31444 0.34323 0.34508 Eigenvalues --- 0.34536 0.34979 0.38334 0.39536 0.43108 Eigenvalues --- 0.43555 0.49604 0.53920 0.63737 Eigenvectors required to have negative eigenvalues: D37 D26 D73 D35 A17 1 -0.36877 -0.31614 -0.26147 -0.23206 -0.23124 A43 D72 A44 A18 D66 1 0.20785 -0.20645 -0.19641 0.18313 0.17071 RFO step: Lambda0=1.550175450D-02 Lambda=-7.86021885D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11233175 RMS(Int)= 0.00863808 Iteration 2 RMS(Cart)= 0.01900814 RMS(Int)= 0.00169470 Iteration 3 RMS(Cart)= 0.00040625 RMS(Int)= 0.00169048 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00169048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95087 -0.00040 0.00000 0.00539 0.00579 2.95666 R2 2.92569 -0.00025 0.00000 -0.00100 -0.00188 2.92380 R3 2.08968 -0.00018 0.00000 -0.00119 -0.00119 2.08849 R4 2.08236 -0.00006 0.00000 0.00149 0.00149 2.08385 R5 2.85065 -0.00580 0.00000 -0.01562 -0.01444 2.83621 R6 2.09515 -0.00012 0.00000 -0.00801 -0.00801 2.08713 R7 2.08061 -0.00065 0.00000 0.00090 0.00090 2.08152 R8 2.73364 -0.00201 0.00000 -0.04904 -0.04875 2.68489 R9 2.03189 -0.00085 0.00000 0.00582 0.00582 2.03771 R10 2.82259 -0.00190 0.00000 0.01710 0.01711 2.83970 R11 2.61604 -0.00658 0.00000 0.09468 0.09468 2.71072 R12 2.94883 -0.00095 0.00000 -0.00066 -0.00158 2.94725 R13 2.07846 0.00051 0.00000 0.00696 0.00696 2.08543 R14 2.09424 -0.00025 0.00000 -0.00313 -0.00313 2.09111 R15 2.08073 0.00010 0.00000 0.00307 0.00307 2.08380 R16 2.09342 0.00014 0.00000 -0.00067 -0.00067 2.09275 R17 2.90902 0.00032 0.00000 0.00725 0.00698 2.91600 R18 2.90054 0.00087 0.00000 -0.00385 -0.00356 2.89698 R19 2.08947 0.00010 0.00000 -0.00091 -0.00091 2.08857 R20 2.09168 0.00007 0.00000 -0.00292 -0.00292 2.08876 R21 2.83971 -0.00394 0.00000 0.01886 0.01957 2.85928 R22 2.10698 -0.00043 0.00000 -0.00823 -0.00823 2.09875 R23 2.08340 0.00019 0.00000 0.00422 0.00422 2.08761 R24 2.69491 -0.01087 0.00000 -0.06045 -0.05914 2.63576 R25 2.82689 -0.00169 0.00000 0.00240 0.00183 2.82872 R26 2.05184 -0.00314 0.00000 -0.00527 -0.00527 2.04657 R27 2.91168 0.00066 0.00000 0.00452 0.00317 2.91485 R28 2.08332 0.00026 0.00000 0.00396 0.00396 2.08729 R29 2.11245 -0.00059 0.00000 -0.01070 -0.01070 2.10175 R30 2.10253 -0.00008 0.00000 -0.00327 -0.00327 2.09926 R31 2.08199 0.00022 0.00000 0.00045 0.00045 2.08244 A1 1.94775 0.00266 0.00000 0.01668 0.01443 1.96218 A2 1.90193 -0.00083 0.00000 0.00098 0.00111 1.90304 A3 1.91851 -0.00078 0.00000 -0.01140 -0.01020 1.90831 A4 1.91085 -0.00107 0.00000 -0.00232 -0.00103 1.90983 A5 1.91599 -0.00049 0.00000 -0.00564 -0.00562 1.91037 A6 1.86697 0.00039 0.00000 0.00109 0.00073 1.86770 A7 1.86517 0.00020 0.00000 -0.02467 -0.02530 1.83987 A8 1.89809 0.00091 0.00000 0.03002 0.03023 1.92832 A9 1.93947 -0.00053 0.00000 -0.01702 -0.01743 1.92204 A10 1.89578 0.00027 0.00000 0.02868 0.02962 1.92540 A11 2.01256 -0.00078 0.00000 -0.01044 -0.01183 2.00073 A12 1.85032 0.00005 0.00000 -0.00187 -0.00169 1.84863 A13 1.98434 -0.00150 0.00000 0.02256 0.01937 2.00372 A14 2.07122 0.00040 0.00000 -0.00880 -0.00776 2.06346 A15 2.16213 -0.00046 0.00000 -0.03425 -0.03343 2.12870 A16 2.00763 0.00553 0.00000 -0.07062 -0.07083 1.93679 A17 1.85099 -0.01347 0.00000 0.08080 0.07513 1.92612 A18 2.23911 0.01030 0.00000 -0.06714 -0.06661 2.17250 A19 1.84124 -0.00142 0.00000 0.01829 0.01681 1.85806 A20 2.00694 -0.00072 0.00000 -0.01383 -0.01267 1.99427 A21 1.90248 0.00136 0.00000 0.00867 0.00790 1.91037 A22 1.92949 0.00052 0.00000 -0.02209 -0.02304 1.90645 A23 1.92182 0.00067 0.00000 0.01868 0.02019 1.94201 A24 1.86188 -0.00032 0.00000 -0.00775 -0.00775 1.85414 A25 1.97972 -0.00254 0.00000 0.01738 0.01725 1.99697 A26 1.93022 0.00050 0.00000 -0.00482 -0.00414 1.92608 A27 1.88318 0.00101 0.00000 -0.00295 -0.00368 1.87950 A28 1.91728 0.00088 0.00000 -0.01484 -0.01433 1.90295 A29 1.88559 0.00078 0.00000 0.00740 0.00691 1.89250 A30 1.86331 -0.00051 0.00000 -0.00273 -0.00273 1.86059 A31 1.96346 -0.00071 0.00000 -0.02599 -0.02710 1.93636 A32 1.92507 0.00024 0.00000 0.00106 0.00137 1.92643 A33 1.89503 0.00030 0.00000 0.01286 0.01323 1.90826 A34 1.89345 0.00026 0.00000 0.00641 0.00626 1.89972 A35 1.92446 0.00018 0.00000 0.00927 0.01006 1.93452 A36 1.85963 -0.00026 0.00000 -0.00238 -0.00261 1.85702 A37 1.95201 -0.00324 0.00000 0.00736 0.00835 1.96035 A38 1.89289 0.00139 0.00000 0.02701 0.02812 1.92101 A39 1.94911 0.00026 0.00000 -0.03376 -0.03526 1.91385 A40 1.84192 0.00128 0.00000 -0.00764 -0.00861 1.83332 A41 1.96581 0.00125 0.00000 0.00504 0.00498 1.97079 A42 1.85468 -0.00069 0.00000 0.00494 0.00535 1.86003 A43 2.23449 0.01226 0.00000 -0.09281 -0.09695 2.13754 A44 1.89600 -0.01598 0.00000 0.04430 0.03152 1.92752 A45 2.07803 0.00626 0.00000 -0.02685 -0.03123 2.04680 A46 2.05690 0.00013 0.00000 0.02029 0.02210 2.07901 A47 2.18648 -0.00413 0.00000 -0.04132 -0.04251 2.14397 A48 2.01800 0.00406 0.00000 0.03021 0.02855 2.04655 A49 1.95888 -0.00107 0.00000 -0.01422 -0.01631 1.94257 A50 1.94870 0.00037 0.00000 -0.02219 -0.02164 1.92707 A51 1.87659 0.00053 0.00000 0.02580 0.02626 1.90285 A52 1.96372 -0.00006 0.00000 -0.00349 -0.00452 1.95920 A53 1.86479 0.00068 0.00000 0.00801 0.00965 1.87444 A54 1.84304 -0.00033 0.00000 0.01112 0.01100 1.85404 A55 1.99327 -0.00001 0.00000 -0.02226 -0.02433 1.96894 A56 1.87135 0.00053 0.00000 0.00391 0.00471 1.87606 A57 1.93079 -0.00044 0.00000 0.00858 0.00887 1.93966 A58 1.86717 0.00038 0.00000 0.01451 0.01510 1.88227 A59 1.93987 -0.00029 0.00000 -0.00699 -0.00635 1.93351 A60 1.85345 -0.00011 0.00000 0.00494 0.00461 1.85806 D1 -0.50568 -0.00028 0.00000 0.08202 0.08071 -0.42497 D2 1.53780 0.00060 0.00000 0.11791 0.11726 1.65506 D3 -2.71507 0.00091 0.00000 0.12392 0.12307 -2.59200 D4 1.60664 -0.00047 0.00000 0.09044 0.08954 1.69617 D5 -2.63307 0.00042 0.00000 0.12632 0.12608 -2.50698 D6 -0.60275 0.00072 0.00000 0.13234 0.13190 -0.47086 D7 -2.63576 -0.00093 0.00000 0.08583 0.08528 -2.55048 D8 -0.59228 -0.00004 0.00000 0.12172 0.12183 -0.47045 D9 1.43803 0.00026 0.00000 0.12773 0.12764 1.56568 D10 1.10437 -0.00028 0.00000 -0.08711 -0.08825 1.01613 D11 -3.01579 -0.00061 0.00000 -0.09749 -0.09761 -3.11341 D12 -0.98375 -0.00037 0.00000 -0.10512 -0.10523 -1.08898 D13 -1.00274 -0.00024 0.00000 -0.09757 -0.09840 -1.10114 D14 1.16028 -0.00058 0.00000 -0.10795 -0.10777 1.05251 D15 -3.09086 -0.00034 0.00000 -0.11558 -0.11539 3.07693 D16 -3.04728 0.00019 0.00000 -0.09425 -0.09544 3.14047 D17 -0.88426 -0.00014 0.00000 -0.10463 -0.10480 -0.98906 D18 1.14779 0.00010 0.00000 -0.11226 -0.11242 1.03536 D19 -0.56885 0.00233 0.00000 -0.11878 -0.11890 -0.68775 D20 2.20699 -0.00194 0.00000 -0.18075 -0.18059 2.02640 D21 -2.61385 0.00102 0.00000 -0.15556 -0.15586 -2.76971 D22 0.16199 -0.00325 0.00000 -0.21754 -0.21755 -0.05556 D23 1.59628 0.00126 0.00000 -0.16722 -0.16745 1.42883 D24 -1.91106 -0.00301 0.00000 -0.22920 -0.22914 -2.14020 D25 1.26311 -0.00156 0.00000 0.09667 0.09649 1.35959 D26 -1.31611 -0.00809 0.00000 0.19295 0.19605 -1.12006 D27 -1.49087 0.00278 0.00000 0.15531 0.15395 -1.33692 D28 2.21309 -0.00375 0.00000 0.25159 0.25352 2.46661 D29 -0.61398 0.00135 0.00000 -0.05119 -0.05044 -0.66442 D30 1.51676 0.00054 0.00000 -0.07447 -0.07531 1.44145 D31 -2.67733 0.00065 0.00000 -0.08723 -0.08787 -2.76520 D32 1.81627 -0.00006 0.00000 -0.11713 -0.11312 1.70315 D33 -2.33618 -0.00087 0.00000 -0.14041 -0.13799 -2.47417 D34 -0.24708 -0.00076 0.00000 -0.15317 -0.15055 -0.39763 D35 3.10316 -0.00411 0.00000 0.12443 0.12207 -3.05795 D36 -0.45506 0.00285 0.00000 -0.07526 -0.07625 -0.53130 D37 0.62466 -0.00788 0.00000 0.22810 0.22909 0.85375 D38 -2.93356 -0.00091 0.00000 0.02842 0.03077 -2.90279 D39 -0.49302 -0.00056 0.00000 0.07067 0.07174 -0.42128 D40 -2.66307 -0.00004 0.00000 0.07570 0.07575 -2.58732 D41 1.59373 -0.00033 0.00000 0.08281 0.08288 1.67661 D42 -2.67291 0.00093 0.00000 0.08895 0.09021 -2.58270 D43 1.44023 0.00145 0.00000 0.09398 0.09422 1.53444 D44 -0.58616 0.00116 0.00000 0.10109 0.10135 -0.48481 D45 1.55732 0.00059 0.00000 0.10046 0.10165 1.65897 D46 -0.61273 0.00111 0.00000 0.10549 0.10566 -0.50707 D47 -2.63911 0.00081 0.00000 0.11260 0.11279 -2.52632 D48 0.62142 0.00091 0.00000 0.00124 0.00152 0.62294 D49 2.64551 0.00147 0.00000 0.01254 0.01345 2.65896 D50 -1.59969 0.00162 0.00000 0.01575 0.01627 -1.58342 D51 2.73804 0.00092 0.00000 -0.00759 -0.00780 2.73024 D52 -1.52105 0.00149 0.00000 0.00372 0.00412 -1.51693 D53 0.51693 0.00164 0.00000 0.00693 0.00695 0.52388 D54 -1.51351 0.00092 0.00000 -0.00240 -0.00243 -1.51593 D55 0.51059 0.00149 0.00000 0.00890 0.00950 0.52008 D56 2.54857 0.00164 0.00000 0.01211 0.01232 2.56089 D57 -0.96037 0.00040 0.00000 -0.06742 -0.06764 -1.02800 D58 1.10490 0.00123 0.00000 -0.05991 -0.06017 1.04473 D59 3.11870 0.00117 0.00000 -0.04735 -0.04725 3.07145 D60 -3.09495 0.00038 0.00000 -0.05618 -0.05608 3.13216 D61 -1.02968 0.00121 0.00000 -0.04866 -0.04862 -1.07829 D62 0.98412 0.00115 0.00000 -0.03611 -0.03570 0.94843 D63 1.15785 0.00044 0.00000 -0.06217 -0.06228 1.09556 D64 -3.06007 0.00127 0.00000 -0.05466 -0.05482 -3.11489 D65 -1.04627 0.00121 0.00000 -0.04210 -0.04190 -1.08817 D66 2.92842 0.00220 0.00000 -0.16383 -0.15863 2.76979 D67 0.24098 -0.00116 0.00000 0.04188 0.04102 0.28200 D68 0.87356 0.00147 0.00000 -0.19549 -0.19166 0.68189 D69 -1.81388 -0.00189 0.00000 0.01022 0.00799 -1.80590 D70 -1.14268 0.00091 0.00000 -0.19941 -0.19544 -1.33811 D71 2.45307 -0.00245 0.00000 0.00630 0.00421 2.45728 D72 2.67716 -0.00746 0.00000 0.16973 0.17585 2.85301 D73 -0.69773 -0.00654 0.00000 0.22275 0.22733 -0.47040 D74 -0.83774 0.00110 0.00000 -0.02959 -0.03033 -0.86807 D75 2.07056 0.00202 0.00000 0.02343 0.02115 2.09171 D76 0.47001 -0.00227 0.00000 -0.03671 -0.03459 0.43542 D77 2.69353 -0.00292 0.00000 -0.07114 -0.07003 2.62350 D78 -1.57579 -0.00281 0.00000 -0.05449 -0.05332 -1.62911 D79 -2.46070 -0.00206 0.00000 -0.07511 -0.07373 -2.53443 D80 -0.23718 -0.00272 0.00000 -0.10954 -0.10917 -0.34635 D81 1.77668 -0.00261 0.00000 -0.09289 -0.09245 1.68423 D82 0.40384 0.00034 0.00000 0.09865 0.09851 0.50235 D83 -1.66381 -0.00057 0.00000 0.09711 0.09705 -1.56676 D84 2.60321 -0.00051 0.00000 0.08654 0.08621 2.68942 D85 -1.81165 0.00078 0.00000 0.14344 0.14394 -1.66771 D86 2.40390 -0.00014 0.00000 0.14191 0.14247 2.54637 D87 0.38773 -0.00007 0.00000 0.13134 0.13163 0.51936 D88 2.45667 0.00080 0.00000 0.12706 0.12722 2.58389 D89 0.38903 -0.00011 0.00000 0.12552 0.12575 0.51478 D90 -1.62714 -0.00005 0.00000 0.11495 0.11491 -1.51222 Item Value Threshold Converged? Maximum Force 0.015975 0.000450 NO RMS Force 0.002875 0.000300 NO Maximum Displacement 0.501822 0.001800 NO RMS Displacement 0.115154 0.001200 NO Predicted change in Energy= 2.874171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365283 -0.519335 -0.988464 2 6 0 -1.852727 -1.468838 0.144539 3 6 0 -1.417834 -0.562095 1.258659 4 6 0 -0.750003 0.619689 0.839115 5 6 0 -1.730091 1.641012 0.334694 6 6 0 -2.827847 0.853093 -0.444097 7 1 0 -1.556053 -0.368453 -1.725896 8 1 0 -2.664256 -2.135157 0.487002 9 1 0 -2.207516 2.241790 1.127775 10 1 0 -3.208239 1.483049 -1.265315 11 6 0 2.894216 0.783660 -0.444015 12 6 0 1.467686 1.345907 -0.270854 13 6 0 0.486138 0.290661 0.189996 14 6 0 1.014945 -0.887180 0.717709 15 6 0 2.080642 -1.612276 -0.043353 16 6 0 2.855864 -0.655115 -0.971842 17 1 0 3.470749 1.407940 -1.150695 18 1 0 1.456713 2.117993 0.527403 19 1 0 2.748059 -2.154372 0.649974 20 1 0 2.335534 -0.636977 -1.953159 21 1 0 -1.062380 -2.130376 -0.244048 22 1 0 -3.200677 -1.003816 -1.520821 23 1 0 -3.681159 0.673989 0.238687 24 1 0 -1.207230 2.359220 -0.325073 25 1 0 1.151590 1.850337 -1.201464 26 1 0 3.427182 0.833671 0.523033 27 1 0 3.872249 -1.034939 -1.164342 28 1 0 1.604990 -2.385838 -0.685488 29 1 0 0.812680 -1.220841 1.727979 30 1 0 -1.947267 -0.616296 2.196484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564597 0.000000 3 C 2.439067 1.500859 0.000000 4 C 2.691942 2.461784 1.420785 0.000000 5 C 2.611765 3.118071 2.409336 1.502703 0.000000 6 C 1.547210 2.586255 2.624933 2.453273 1.559615 7 H 1.105181 2.190294 2.994022 2.864511 2.883448 8 H 2.208453 1.104464 2.150243 3.373059 3.892983 9 H 3.482408 3.855047 2.915904 2.199745 1.103560 10 H 2.190151 3.541008 3.709260 3.349170 2.184010 11 C 5.445783 5.287118 4.827414 3.866994 4.767144 12 C 4.322701 4.372697 3.782341 2.584099 3.267959 13 C 3.189900 2.927147 2.344000 1.434454 2.599242 14 C 3.804244 2.981677 2.513308 2.323883 3.751490 15 C 4.674827 3.940466 3.877814 3.711195 5.024788 16 C 5.222939 4.907065 4.821647 4.231663 5.292469 17 H 6.148169 6.188125 5.795194 4.732381 5.413820 18 H 4.884773 4.895339 3.997578 2.685456 3.228060 19 H 5.612851 4.678959 4.501167 4.468515 5.878620 20 H 4.800224 4.757505 4.940561 4.347015 5.191610 21 H 2.201628 1.101491 2.200905 2.972151 3.873520 22 H 1.102728 2.192404 3.331540 3.769731 3.549743 23 H 2.159038 2.818462 2.773245 2.992513 2.179682 24 H 3.172893 3.910400 3.329660 2.142512 1.106570 25 H 4.246070 4.674887 4.298135 3.048690 3.272260 26 H 6.137418 5.772543 5.095437 4.194588 5.223479 27 H 6.261277 5.888700 5.837764 5.302532 6.387021 28 H 4.397578 3.672280 4.030286 4.111398 5.327200 29 H 4.239177 3.110174 2.372635 2.572860 4.073958 30 H 3.213726 2.224016 1.078311 2.191701 2.934088 6 7 8 9 10 6 C 0.000000 7 H 2.180056 0.000000 8 H 3.134222 3.040769 0.000000 9 H 2.187252 3.921889 4.447119 0.000000 10 H 1.102697 2.523869 4.056840 2.702594 0.000000 11 C 5.722484 4.772366 6.346880 5.533926 6.197067 12 C 4.327179 3.768179 5.455739 4.033098 4.782472 13 C 3.420658 2.876737 3.987202 3.455735 4.145858 14 C 4.375545 3.584733 3.891939 4.510305 5.233130 15 C 5.507441 4.195664 4.802992 5.883338 6.248719 16 C 5.904048 4.485063 5.898345 6.199860 6.436709 17 H 6.362346 5.362385 7.271442 6.174903 6.680394 18 H 4.571787 4.509605 5.922272 3.715151 5.037735 19 H 6.429041 5.230645 5.414802 6.641706 7.237172 20 H 5.581942 3.907454 5.761668 6.198286 5.975036 21 H 3.472461 2.354562 1.760813 4.723248 4.324875 22 H 2.178635 1.774973 2.366228 4.305274 2.499968 23 H 1.107436 3.076093 2.997841 2.328111 1.772076 24 H 2.215622 3.086128 4.793935 1.767804 2.378186 25 H 4.171812 3.539688 5.770247 4.106359 4.375738 26 H 6.329384 5.597805 6.776492 5.839377 6.902803 27 H 6.998193 5.497818 6.831054 7.276970 7.515569 28 H 5.495360 3.891591 4.434414 6.264029 6.202552 29 H 4.719381 4.273958 3.803298 4.633750 5.695491 30 H 3.147570 3.949626 2.396527 3.062437 4.240443 11 12 13 14 15 11 C 0.000000 12 C 1.543079 0.000000 13 C 2.538476 1.513065 0.000000 14 C 2.770012 2.483728 1.394785 0.000000 15 C 2.561824 3.029574 2.493605 1.496894 0.000000 16 C 1.533018 2.534267 2.803563 2.509466 1.542471 17 H 1.105221 2.188660 3.457409 3.845710 3.504327 18 H 2.188724 1.110609 2.096427 3.043426 3.824913 19 H 3.138503 3.839170 3.362447 2.148034 1.104544 20 H 2.146590 2.741375 2.978908 2.989998 2.159522 21 H 4.917951 4.299592 2.906496 2.604955 3.191753 22 H 6.442228 5.373754 4.265580 4.774525 5.517741 23 H 6.611631 5.217442 4.185172 4.971931 6.205231 24 H 4.395270 2.860930 2.722448 4.069958 5.163550 25 H 2.179054 1.104718 2.193531 3.346026 3.767499 26 H 1.105322 2.175377 3.009238 2.969531 2.848969 27 H 2.186943 3.499810 3.880360 3.424636 2.190842 28 H 3.430179 3.757218 3.030173 2.136139 1.112196 29 H 3.615021 3.318518 2.180977 1.083000 2.213271 30 H 5.689646 4.647569 3.281771 3.321875 4.715177 16 17 18 19 20 16 C 0.000000 17 H 2.160155 0.000000 18 H 3.448984 2.715977 0.000000 19 H 2.211262 4.056446 4.464941 0.000000 20 H 1.110880 2.472721 3.809905 3.041211 0.000000 21 H 4.249554 5.821593 4.998961 3.913987 4.086210 22 H 6.091360 7.103625 5.969271 6.436117 5.565170 23 H 6.779717 7.322490 5.344739 7.035881 6.536314 24 H 5.100319 4.844592 2.807400 6.080093 4.917218 25 H 3.038843 2.361524 1.775872 4.691932 2.855433 26 H 2.185759 1.770043 2.352073 3.066875 3.079940 27 H 1.101980 2.475691 4.317152 2.410119 1.772597 28 H 2.154550 4.253260 4.666646 1.773033 2.280174 29 H 3.432737 4.718325 3.606103 2.404011 4.026259 30 H 5.754117 6.682518 4.674318 5.177206 5.963417 21 22 23 24 25 21 H 0.000000 22 H 2.733424 0.000000 23 H 3.867234 2.478257 0.000000 24 H 4.492663 4.088234 3.046006 0.000000 25 H 4.654501 5.214442 5.178155 2.567305 0.000000 26 H 5.434165 7.175111 7.115817 4.952207 3.030812 27 H 5.137848 7.081972 7.870380 6.166506 3.965877 28 H 2.715693 5.069734 6.177378 5.527571 4.291501 29 H 2.869145 5.168060 5.099309 4.594768 4.257773 30 H 3.005273 3.942026 2.916194 3.969836 5.218548 26 27 28 29 30 26 H 0.000000 27 H 2.556761 0.000000 28 H 3.891805 2.682292 0.000000 29 H 3.536741 4.214386 2.794602 0.000000 30 H 5.812705 6.733289 4.904648 2.863962 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.228880 -0.590354 1.194843 2 6 0 1.733567 -1.586465 0.094664 3 6 0 1.458400 -0.740916 -1.114429 4 6 0 0.853974 0.514936 -0.838508 5 6 0 1.868400 1.499704 -0.329305 6 6 0 2.837704 0.698509 0.593157 7 1 0 1.379012 -0.324539 1.849436 8 1 0 2.514937 -2.334035 -0.129926 9 1 0 2.451277 2.000734 -1.121181 10 1 0 3.201011 1.361939 1.395534 11 6 0 -2.855068 1.039812 0.121260 12 6 0 -1.379991 1.483016 0.027397 13 6 0 -0.450695 0.327254 -0.272581 14 6 0 -1.026944 -0.847333 -0.756015 15 6 0 -2.201713 -1.432300 -0.036000 16 6 0 -2.969890 -0.352240 0.753045 17 1 0 -3.434430 1.757253 0.730466 18 1 0 -1.247007 2.187433 -0.820874 19 1 0 -2.853405 -1.977767 -0.741536 20 1 0 -2.527529 -0.294665 1.770423 21 1 0 0.866356 -2.157151 0.462829 22 1 0 2.980164 -1.090312 1.828581 23 1 0 3.724945 0.405748 -0.001408 24 1 0 1.353337 2.303018 0.230958 25 1 0 -1.098853 2.034809 0.942213 26 1 0 -3.305793 1.052025 -0.887915 27 1 0 -4.024618 -0.641952 0.887123 28 1 0 -1.839009 -2.185308 0.697760 29 1 0 -0.773389 -1.272735 -1.719151 30 1 0 2.053255 -0.906226 -1.998496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7655619 0.6568462 0.5719640 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.3278128989 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.001395 0.004595 -0.005242 Ang= -0.81 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) = 0.110391480477 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 1.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001101816 -0.000006319 0.002860086 2 6 0.003390159 -0.001020635 0.001887564 3 6 -0.002523877 0.009556248 0.001337720 4 6 -0.019600682 -0.023672182 -0.027440451 5 6 0.007250049 0.007495834 0.009938817 6 6 -0.000573704 0.000191496 -0.001119731 7 1 0.000265144 0.000031802 0.000411754 8 1 -0.000088226 0.000178209 0.000452144 9 1 0.001083858 -0.000606735 0.001253148 10 1 0.000622426 -0.000824996 -0.000893453 11 6 -0.001931793 0.000363426 0.000437771 12 6 -0.007532466 -0.006133248 -0.015252529 13 6 0.022863970 0.008103480 0.047273554 14 6 0.008942701 0.010316647 -0.014071002 15 6 -0.000037667 0.002942060 0.001352945 16 6 -0.002301506 -0.001156413 -0.002272283 17 1 -0.000399093 0.001633793 0.000926796 18 1 0.001524748 0.001847026 -0.001490265 19 1 0.002114134 0.001132640 -0.001020785 20 1 0.001583487 -0.000890018 -0.001036090 21 1 -0.000035649 -0.000124014 -0.001049933 22 1 0.000195894 -0.000048516 -0.000126706 23 1 -0.000413035 0.001274216 0.000045912 24 1 -0.001338300 -0.000169010 -0.000332474 25 1 -0.001736833 -0.001306523 0.000070487 26 1 0.000314494 -0.001564685 0.000090541 27 1 0.000413876 0.000062201 0.001430151 28 1 -0.000685932 -0.001719602 0.002630512 29 1 -0.007687678 -0.007786541 -0.004775301 30 1 -0.002576684 0.001900359 -0.001518899 ------------------------------------------------------------------- Cartesian Forces: Max 0.047273554 RMS 0.008028237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011685117 RMS 0.002707499 Search for a saddle point. Step number 17 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04408 -0.00304 -0.00116 0.00133 0.00263 Eigenvalues --- 0.00710 0.01148 0.01653 0.01932 0.02534 Eigenvalues --- 0.02966 0.03064 0.03067 0.03153 0.03164 Eigenvalues --- 0.03265 0.03343 0.03391 0.03419 0.03464 Eigenvalues --- 0.03717 0.04063 0.04170 0.04578 0.04680 Eigenvalues --- 0.05406 0.05856 0.06172 0.06618 0.06709 Eigenvalues --- 0.06772 0.06842 0.06861 0.07233 0.07298 Eigenvalues --- 0.07371 0.07466 0.07593 0.08238 0.08744 Eigenvalues --- 0.09063 0.09353 0.09534 0.09626 0.09676 Eigenvalues --- 0.11602 0.12747 0.14386 0.15461 0.16347 Eigenvalues --- 0.16914 0.20649 0.22733 0.23947 0.24499 Eigenvalues --- 0.24697 0.24903 0.25165 0.25314 0.25399 Eigenvalues --- 0.25407 0.25437 0.25442 0.25464 0.25483 Eigenvalues --- 0.26068 0.26548 0.27056 0.27165 0.27483 Eigenvalues --- 0.27754 0.31337 0.31433 0.34315 0.34504 Eigenvalues --- 0.34551 0.34974 0.38337 0.39530 0.43072 Eigenvalues --- 0.43433 0.49090 0.53581 0.63563 Eigenvectors required to have negative eigenvalues: D26 D37 D73 A17 D72 1 0.34521 0.33827 0.30060 0.23694 0.23363 A43 D35 A44 D25 A18 1 -0.23137 0.19846 0.18665 0.17949 -0.17802 RFO step: Lambda0=2.395822402D-05 Lambda=-1.51638299D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07743836 RMS(Int)= 0.01570521 Iteration 2 RMS(Cart)= 0.02158106 RMS(Int)= 0.00098864 Iteration 3 RMS(Cart)= 0.00042731 RMS(Int)= 0.00092521 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00092521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95666 -0.00049 0.00000 0.00725 0.00669 2.96335 R2 2.92380 -0.00078 0.00000 -0.00206 -0.00214 2.92166 R3 2.08849 -0.00008 0.00000 -0.00052 -0.00052 2.08797 R4 2.08385 -0.00007 0.00000 0.00043 0.00043 2.08428 R5 2.83621 -0.00174 0.00000 -0.02027 -0.02039 2.81582 R6 2.08713 0.00010 0.00000 -0.00746 -0.00746 2.07968 R7 2.08152 0.00042 0.00000 0.01322 0.01322 2.09474 R8 2.68489 -0.00680 0.00000 -0.03488 -0.03421 2.65069 R9 2.03771 -0.00015 0.00000 0.00254 0.00254 2.04026 R10 2.83970 -0.00310 0.00000 0.00361 0.00390 2.84360 R11 2.71072 0.00550 0.00000 0.00291 0.00291 2.71364 R12 2.94725 -0.00033 0.00000 0.00757 0.00745 2.95469 R13 2.08543 0.00010 0.00000 0.00235 0.00235 2.08778 R14 2.09111 -0.00054 0.00000 -0.00573 -0.00573 2.08538 R15 2.08380 -0.00002 0.00000 0.00110 0.00110 2.08489 R16 2.09275 0.00014 0.00000 -0.00126 -0.00126 2.09149 R17 2.91600 -0.00137 0.00000 0.00127 0.00065 2.91664 R18 2.89698 0.00001 0.00000 0.01030 0.01003 2.90702 R19 2.08857 0.00012 0.00000 0.00076 0.00076 2.08932 R20 2.08876 0.00016 0.00000 -0.00013 -0.00013 2.08863 R21 2.85928 -0.00327 0.00000 -0.00902 -0.00914 2.85014 R22 2.09875 0.00020 0.00000 -0.00410 -0.00410 2.09465 R23 2.08761 -0.00016 0.00000 0.00569 0.00569 2.09330 R24 2.63576 -0.00689 0.00000 -0.03548 -0.03497 2.60079 R25 2.82872 -0.00149 0.00000 -0.01732 -0.01680 2.81192 R26 2.04657 -0.00062 0.00000 0.00079 0.00079 2.04737 R27 2.91485 -0.00284 0.00000 -0.00641 -0.00637 2.90848 R28 2.08729 0.00008 0.00000 0.00471 0.00471 2.09200 R29 2.10175 -0.00003 0.00000 0.00319 0.00319 2.10494 R30 2.09926 0.00016 0.00000 -0.00445 -0.00445 2.09481 R31 2.08244 0.00011 0.00000 0.00302 0.00302 2.08546 A1 1.96218 -0.00068 0.00000 0.02755 0.02439 1.98657 A2 1.90304 -0.00023 0.00000 -0.01171 -0.01154 1.89151 A3 1.90831 0.00045 0.00000 -0.00375 -0.00204 1.90627 A4 1.90983 0.00079 0.00000 -0.00769 -0.00598 1.90385 A5 1.91037 -0.00026 0.00000 -0.00653 -0.00637 1.90400 A6 1.86770 -0.00004 0.00000 0.00085 0.00030 1.86800 A7 1.83987 -0.00147 0.00000 -0.03255 -0.03695 1.80292 A8 1.92832 -0.00018 0.00000 0.02827 0.02961 1.95792 A9 1.92204 0.00057 0.00000 -0.02133 -0.02123 1.90081 A10 1.92540 0.00066 0.00000 0.04243 0.04457 1.96997 A11 2.00073 0.00050 0.00000 -0.01925 -0.02020 1.98052 A12 1.84863 -0.00007 0.00000 0.00479 0.00460 1.85324 A13 2.00372 0.00092 0.00000 -0.00909 -0.01459 1.98912 A14 2.06346 0.00012 0.00000 0.00258 0.00177 2.06523 A15 2.12870 -0.00072 0.00000 -0.03698 -0.03670 2.09200 A16 1.93679 -0.00110 0.00000 -0.05312 -0.05451 1.88228 A17 1.92612 0.01029 0.00000 0.07145 0.07107 1.99720 A18 2.17250 -0.00519 0.00000 0.02361 0.02344 2.19594 A19 1.85806 -0.00041 0.00000 0.00502 0.00358 1.86163 A20 1.99427 0.00034 0.00000 -0.01330 -0.01279 1.98148 A21 1.91037 -0.00039 0.00000 0.01600 0.01634 1.92671 A22 1.90645 -0.00026 0.00000 -0.00789 -0.00816 1.89829 A23 1.94201 0.00062 0.00000 -0.00531 -0.00435 1.93766 A24 1.85414 0.00013 0.00000 0.00507 0.00490 1.85904 A25 1.99697 -0.00050 0.00000 0.00848 0.00807 2.00504 A26 1.92608 0.00045 0.00000 -0.01120 -0.01103 1.91505 A27 1.87950 -0.00020 0.00000 0.00538 0.00542 1.88492 A28 1.90295 0.00072 0.00000 -0.00004 0.00086 1.90381 A29 1.89250 -0.00042 0.00000 -0.00090 -0.00161 1.89089 A30 1.86059 -0.00006 0.00000 -0.00218 -0.00223 1.85836 A31 1.93636 0.00002 0.00000 -0.00891 -0.01045 1.92592 A32 1.92643 0.00020 0.00000 -0.00729 -0.00665 1.91978 A33 1.90826 -0.00043 0.00000 0.01075 0.01105 1.91932 A34 1.89972 -0.00048 0.00000 0.00375 0.00407 1.90378 A35 1.93452 0.00068 0.00000 0.00485 0.00540 1.93992 A36 1.85702 0.00002 0.00000 -0.00299 -0.00322 1.85380 A37 1.96035 0.00103 0.00000 -0.00355 -0.00538 1.95498 A38 1.92101 -0.00071 0.00000 0.01818 0.01857 1.93958 A39 1.91385 0.00017 0.00000 -0.03792 -0.03768 1.87617 A40 1.83332 -0.00004 0.00000 0.02810 0.02825 1.86156 A41 1.97079 -0.00046 0.00000 0.00326 0.00329 1.97407 A42 1.86003 -0.00010 0.00000 -0.00410 -0.00422 1.85580 A43 2.13754 -0.00644 0.00000 0.01514 0.01260 2.15014 A44 1.92752 0.01126 0.00000 0.05293 0.05087 1.97839 A45 2.04680 -0.00015 0.00000 0.00266 -0.00048 2.04632 A46 2.07901 0.00385 0.00000 0.04805 0.04707 2.12607 A47 2.14397 -0.00027 0.00000 -0.00705 -0.00900 2.13497 A48 2.04655 -0.00324 0.00000 -0.02470 -0.02671 2.01984 A49 1.94257 -0.00016 0.00000 -0.00754 -0.00745 1.93512 A50 1.92707 0.00071 0.00000 -0.00117 -0.00143 1.92564 A51 1.90285 -0.00051 0.00000 0.00278 0.00264 1.90549 A52 1.95920 -0.00019 0.00000 -0.01734 -0.01750 1.94170 A53 1.87444 0.00045 0.00000 0.02599 0.02602 1.90046 A54 1.85404 -0.00034 0.00000 -0.00101 -0.00085 1.85319 A55 1.96894 -0.00094 0.00000 -0.01527 -0.01586 1.95308 A56 1.87606 0.00060 0.00000 0.01247 0.01272 1.88877 A57 1.93966 0.00016 0.00000 -0.00544 -0.00560 1.93406 A58 1.88227 -0.00027 0.00000 0.01919 0.01921 1.90149 A59 1.93351 0.00079 0.00000 -0.00940 -0.00929 1.92423 A60 1.85806 -0.00032 0.00000 0.00111 0.00111 1.85917 D1 -0.42497 -0.00074 0.00000 0.13917 0.13815 -0.28682 D2 1.65506 -0.00091 0.00000 0.18553 0.18475 1.83982 D3 -2.59200 -0.00076 0.00000 0.19545 0.19494 -2.39706 D4 1.69617 -0.00035 0.00000 0.13942 0.13845 1.83463 D5 -2.50698 -0.00052 0.00000 0.18578 0.18506 -2.32192 D6 -0.47086 -0.00036 0.00000 0.19570 0.19524 -0.27562 D7 -2.55048 -0.00026 0.00000 0.13170 0.13123 -2.41925 D8 -0.47045 -0.00043 0.00000 0.17805 0.17784 -0.29261 D9 1.56568 -0.00028 0.00000 0.18797 0.18802 1.75369 D10 1.01613 -0.00079 0.00000 -0.09358 -0.09521 0.92092 D11 -3.11341 0.00015 0.00000 -0.09616 -0.09682 3.07296 D12 -1.08898 0.00021 0.00000 -0.10171 -0.10232 -1.19130 D13 -1.10114 -0.00060 0.00000 -0.09165 -0.09252 -1.19366 D14 1.05251 0.00033 0.00000 -0.09423 -0.09413 0.95838 D15 3.07693 0.00040 0.00000 -0.09978 -0.09963 2.97730 D16 3.14047 -0.00086 0.00000 -0.08449 -0.08587 3.05460 D17 -0.98906 0.00008 0.00000 -0.08707 -0.08748 -1.07654 D18 1.03536 0.00014 0.00000 -0.09262 -0.09298 0.94238 D19 -0.68775 -0.00141 0.00000 -0.17969 -0.17940 -0.86715 D20 2.02640 -0.00086 0.00000 -0.28938 -0.28999 1.73641 D21 -2.76971 -0.00069 0.00000 -0.21665 -0.21595 -2.98567 D22 -0.05556 -0.00013 0.00000 -0.32634 -0.32654 -0.38211 D23 1.42883 -0.00143 0.00000 -0.24091 -0.24076 1.18808 D24 -2.14020 -0.00087 0.00000 -0.35060 -0.35134 -2.49155 D25 1.35959 0.00409 0.00000 0.12292 0.12268 1.48227 D26 -1.12006 0.00193 0.00000 0.06637 0.06747 -1.05259 D27 -1.33692 0.00326 0.00000 0.22612 0.22461 -1.11231 D28 2.46661 0.00111 0.00000 0.16957 0.16940 2.63601 D29 -0.66442 -0.00310 0.00000 -0.01843 -0.01641 -0.68083 D30 1.44145 -0.00350 0.00000 -0.03294 -0.03185 1.40960 D31 -2.76520 -0.00338 0.00000 -0.02379 -0.02245 -2.78765 D32 1.70315 0.00683 0.00000 0.06258 0.06284 1.76599 D33 -2.47417 0.00643 0.00000 0.04806 0.04741 -2.42676 D34 -0.39763 0.00654 0.00000 0.05722 0.05681 -0.34083 D35 -3.05795 -0.00595 0.00000 -0.12043 -0.12034 3.10489 D36 -0.53130 0.00217 0.00000 -0.00552 -0.00373 -0.53503 D37 0.85375 -0.01169 0.00000 -0.15535 -0.15714 0.69661 D38 -2.90279 -0.00357 0.00000 -0.04044 -0.04053 -2.94332 D39 -0.42128 0.00202 0.00000 0.03350 0.03383 -0.38745 D40 -2.58732 0.00122 0.00000 0.04213 0.04184 -2.54548 D41 1.67661 0.00114 0.00000 0.04523 0.04490 1.72150 D42 -2.58270 0.00201 0.00000 0.05117 0.05186 -2.53085 D43 1.53444 0.00121 0.00000 0.05980 0.05986 1.59431 D44 -0.48481 0.00113 0.00000 0.06290 0.06292 -0.42189 D45 1.65897 0.00164 0.00000 0.05294 0.05338 1.71235 D46 -0.50707 0.00084 0.00000 0.06157 0.06138 -0.44568 D47 -2.52632 0.00076 0.00000 0.06467 0.06444 -2.46188 D48 0.62294 0.00220 0.00000 0.10100 0.10111 0.72405 D49 2.65896 0.00233 0.00000 0.14545 0.14540 2.80436 D50 -1.58342 0.00190 0.00000 0.12870 0.12863 -1.45479 D51 2.73024 0.00174 0.00000 0.09498 0.09505 2.82530 D52 -1.51693 0.00187 0.00000 0.13943 0.13935 -1.37758 D53 0.52388 0.00144 0.00000 0.12268 0.12257 0.64645 D54 -1.51593 0.00163 0.00000 0.09349 0.09378 -1.42215 D55 0.52008 0.00176 0.00000 0.13794 0.13808 0.65816 D56 2.56089 0.00133 0.00000 0.12119 0.12130 2.68220 D57 -1.02800 0.00134 0.00000 -0.03080 -0.03034 -1.05834 D58 1.04473 0.00084 0.00000 -0.00797 -0.00779 1.03694 D59 3.07145 0.00089 0.00000 -0.00229 -0.00208 3.06938 D60 3.13216 0.00140 0.00000 -0.01852 -0.01813 3.11403 D61 -1.07829 0.00090 0.00000 0.00431 0.00441 -1.07388 D62 0.94843 0.00095 0.00000 0.00999 0.01013 0.95856 D63 1.09556 0.00127 0.00000 -0.01992 -0.01978 1.07578 D64 -3.11489 0.00077 0.00000 0.00291 0.00276 -3.11213 D65 -1.08817 0.00082 0.00000 0.00860 0.00848 -1.07969 D66 2.76979 0.00657 0.00000 0.00311 0.00291 2.77271 D67 0.28200 -0.00551 0.00000 -0.13561 -0.13470 0.14730 D68 0.68189 0.00690 0.00000 -0.03452 -0.03486 0.64703 D69 -1.80590 -0.00518 0.00000 -0.17324 -0.17248 -1.97837 D70 -1.33811 0.00727 0.00000 -0.04808 -0.04879 -1.38690 D71 2.45728 -0.00482 0.00000 -0.18680 -0.18641 2.27088 D72 2.85301 0.00029 0.00000 -0.02807 -0.02866 2.82435 D73 -0.47040 0.00218 0.00000 0.07713 0.07701 -0.39340 D74 -0.86807 0.00518 0.00000 0.08381 0.08418 -0.78388 D75 2.09171 0.00707 0.00000 0.18901 0.18986 2.28156 D76 0.43542 -0.00199 0.00000 -0.00841 -0.00854 0.42688 D77 2.62350 -0.00183 0.00000 -0.03734 -0.03746 2.58604 D78 -1.62911 -0.00213 0.00000 -0.03760 -0.03776 -1.66687 D79 -2.53443 -0.00403 0.00000 -0.10908 -0.10886 -2.64329 D80 -0.34635 -0.00387 0.00000 -0.13801 -0.13778 -0.48413 D81 1.68423 -0.00418 0.00000 -0.13827 -0.13808 1.54615 D82 0.50235 -0.00021 0.00000 -0.00854 -0.00857 0.49378 D83 -1.56676 -0.00021 0.00000 -0.02743 -0.02729 -1.59405 D84 2.68942 -0.00009 0.00000 -0.03479 -0.03464 2.65478 D85 -1.66771 -0.00088 0.00000 0.01177 0.01156 -1.65614 D86 2.54637 -0.00088 0.00000 -0.00712 -0.00715 2.53922 D87 0.51936 -0.00076 0.00000 -0.01447 -0.01450 0.50486 D88 2.58389 -0.00064 0.00000 0.00667 0.00663 2.59053 D89 0.51478 -0.00064 0.00000 -0.01223 -0.01208 0.50270 D90 -1.51222 -0.00052 0.00000 -0.01958 -0.01943 -1.53166 Item Value Threshold Converged? Maximum Force 0.011685 0.000450 NO RMS Force 0.002707 0.000300 NO Maximum Displacement 0.423374 0.001800 NO RMS Displacement 0.087136 0.001200 NO Predicted change in Energy=-1.458493D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451238 -0.504991 -0.956027 2 6 0 -1.849385 -1.466814 0.126432 3 6 0 -1.493348 -0.546427 1.242869 4 6 0 -0.747724 0.572431 0.843216 5 6 0 -1.713712 1.627755 0.376866 6 6 0 -2.845161 0.885317 -0.406282 7 1 0 -1.705719 -0.376998 -1.761404 8 1 0 -2.561218 -2.249986 0.428218 9 1 0 -2.171024 2.202716 1.202017 10 1 0 -3.192861 1.527790 -1.233055 11 6 0 2.899469 0.785323 -0.423762 12 6 0 1.451188 1.306909 -0.311610 13 6 0 0.513273 0.258407 0.232186 14 6 0 1.075587 -0.904166 0.707976 15 6 0 2.146322 -1.619908 -0.037270 16 6 0 2.908877 -0.655362 -0.963012 17 1 0 3.481891 1.430707 -1.106891 18 1 0 1.391006 2.174367 0.375801 19 1 0 2.833152 -2.126343 0.667938 20 1 0 2.424710 -0.655335 -1.960215 21 1 0 -0.975815 -1.993752 -0.307102 22 1 0 -3.338386 -0.978269 -1.409329 23 1 0 -3.709083 0.752382 0.272613 24 1 0 -1.200341 2.360468 -0.269180 25 1 0 1.153345 1.680290 -1.311078 26 1 0 3.399818 0.846220 0.559869 27 1 0 3.942643 -1.010032 -1.116057 28 1 0 1.686765 -2.424863 -0.655005 29 1 0 0.818951 -1.318025 1.675786 30 1 0 -2.171307 -0.469705 2.079616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568135 0.000000 3 C 2.398836 1.490069 0.000000 4 C 2.701864 2.426099 1.402683 0.000000 5 C 2.620907 3.107648 2.350657 1.504767 0.000000 6 C 1.546076 2.609190 2.568460 2.461378 1.563557 7 H 1.104904 2.184551 3.016532 2.933124 2.931092 8 H 2.230076 1.100518 2.169359 3.380388 3.969607 9 H 3.473810 3.837419 2.831732 2.193707 1.104803 10 H 2.181501 3.552574 3.649783 3.346984 2.188543 11 C 5.529763 5.284548 4.883448 3.866856 4.757325 12 C 4.350538 4.333498 3.810715 2.590038 3.254770 13 C 3.283740 2.927409 2.386581 1.435995 2.618302 14 C 3.920043 3.034835 2.648304 2.350126 3.781593 15 C 4.819202 4.001988 4.004786 3.735921 5.061490 16 C 5.362228 4.948374 4.925176 4.259186 5.326934 17 H 6.242732 6.191867 5.846660 4.735948 5.406908 18 H 4.869863 4.880627 4.058821 2.712719 3.152469 19 H 5.761147 4.759660 4.641690 4.487402 5.903553 20 H 4.980548 4.824985 5.061895 4.408057 5.272663 21 H 2.194171 1.108486 2.182888 2.821445 3.758672 22 H 1.102954 2.194166 3.259572 3.766983 3.552663 23 H 2.161647 2.899082 2.745502 3.021194 2.181434 24 H 3.201150 3.902032 3.289709 2.153918 1.103537 25 H 4.230193 4.581166 4.299523 3.079350 3.327451 26 H 6.193429 5.752576 5.133131 4.166216 5.176145 27 H 6.415792 5.941382 5.943859 5.323766 6.417249 28 H 4.571606 3.746045 4.152537 4.141880 5.389963 29 H 4.275699 3.089118 2.475784 2.592579 4.096241 30 H 3.048726 2.216480 1.079657 2.154372 2.740089 6 7 8 9 10 6 C 0.000000 7 H 2.174425 0.000000 8 H 3.256861 3.005729 0.000000 9 H 2.185549 3.956426 4.536251 0.000000 10 H 1.103277 2.473653 4.174972 2.725666 0.000000 11 C 5.745527 4.934373 6.305401 5.510179 6.190533 12 C 4.318022 3.860507 5.412786 4.026656 4.739730 13 C 3.475591 3.049929 3.972778 3.453456 4.182546 14 C 4.451526 3.756515 3.887910 4.520761 5.282202 15 C 5.597073 4.399509 4.772275 5.898115 6.312272 16 C 5.982691 4.691419 5.865176 6.217826 6.486161 17 H 6.389045 5.532403 7.240389 6.154877 6.676650 18 H 4.496489 4.546077 5.932768 3.656706 4.900849 19 H 6.516693 5.437211 5.401109 6.638356 7.299267 20 H 5.706125 4.144568 5.753869 6.268089 6.070577 21 H 3.434142 2.293828 1.766311 4.616960 4.263090 22 H 2.173092 1.775130 2.365974 4.277912 2.516461 23 H 1.106766 3.070211 3.218077 2.309304 1.770531 24 H 2.213662 3.158459 4.857432 1.769614 2.364857 25 H 4.175965 3.550982 5.680687 4.200001 4.349580 26 H 6.319394 5.740303 6.718466 5.769465 6.866042 27 H 7.083107 5.720245 6.798712 7.285063 7.574275 28 H 5.617607 4.114221 4.387404 6.304407 6.306215 29 H 4.755569 4.367353 3.721629 4.643278 5.714425 30 H 2.910301 3.870245 2.459379 2.812831 4.000918 11 12 13 14 15 11 C 0.000000 12 C 1.543422 0.000000 13 C 2.530186 1.508229 0.000000 14 C 2.731621 2.463633 1.376281 0.000000 15 C 2.549851 3.020717 2.503502 1.488003 0.000000 16 C 1.538327 2.529761 2.828850 2.493002 1.539103 17 H 1.105623 2.184389 3.461229 3.812569 3.497726 18 H 2.200956 1.108439 2.112331 3.112427 3.890714 19 H 3.110306 3.828389 3.355407 2.141111 1.107037 20 H 2.159069 2.741541 3.048793 3.000216 2.169244 21 H 4.770188 4.096917 2.753260 2.534922 3.155995 22 H 6.556862 5.419137 4.365687 4.896083 5.690015 23 H 6.645223 5.222759 4.251345 5.082003 6.325310 24 H 4.394704 2.853487 2.757988 4.097867 5.205509 25 H 2.153427 1.107728 2.193879 3.280555 3.674221 26 H 1.105254 2.183774 2.963957 2.913390 2.830126 27 H 2.188785 3.496098 3.897086 3.399753 2.182316 28 H 3.439392 3.754935 3.060087 2.131613 1.113886 29 H 3.627773 3.352573 2.159296 1.083419 2.188060 30 H 5.792647 4.690073 3.339178 3.551403 4.944298 16 17 18 19 20 16 C 0.000000 17 H 2.168117 0.000000 18 H 3.479040 2.668933 0.000000 19 H 2.197616 4.027839 4.545464 0.000000 20 H 1.108526 2.489451 3.812181 3.039387 0.000000 21 H 4.160810 5.677828 4.841634 3.934020 4.010949 22 H 6.271504 7.239532 5.957597 6.612186 5.798365 23 H 6.877929 7.353453 5.295621 7.158504 6.677620 24 H 5.144152 4.846598 2.676885 6.105631 5.009557 25 H 2.942501 2.350768 1.773740 4.607463 2.737315 26 H 2.194296 1.768177 2.415198 3.028022 3.091330 27 H 1.103579 2.483864 4.344754 2.379025 1.772719 28 H 2.172455 4.276926 4.722600 1.775809 2.319346 29 H 3.430768 4.731815 3.770148 2.392936 4.029656 30 H 5.924552 6.761955 4.752281 5.457278 6.121932 21 22 23 24 25 21 H 0.000000 22 H 2.797831 0.000000 23 H 3.917662 2.441618 0.000000 24 H 4.360171 4.125329 3.028741 0.000000 25 H 4.363471 5.220463 5.197335 2.662335 0.000000 26 H 5.288028 7.253268 7.115321 4.913424 3.040190 27 H 5.080683 7.287003 7.973921 6.207073 3.880212 28 H 2.719599 5.283349 6.330129 5.602109 4.191330 29 H 2.758557 5.188143 5.172868 4.625121 4.245359 30 H 3.073816 3.713953 2.668990 3.803879 5.212733 26 27 28 29 30 26 H 0.000000 27 H 2.559112 0.000000 28 H 3.887216 2.702463 0.000000 29 H 3.548254 4.200798 2.722275 0.000000 30 H 5.922729 6.919874 5.117177 3.134384 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.314118 -0.599919 1.175906 2 6 0 1.719528 -1.590204 0.115319 3 6 0 1.531803 -0.731598 -1.087953 4 6 0 0.854938 0.469744 -0.830754 5 6 0 1.867543 1.477576 -0.358284 6 6 0 2.866770 0.709308 0.566930 7 1 0 1.521252 -0.352820 1.904685 8 1 0 2.383686 -2.447803 -0.070577 9 1 0 2.435460 1.950514 -1.179496 10 1 0 3.201840 1.382933 1.373887 11 6 0 -2.849131 1.065680 0.105894 12 6 0 -1.357428 1.461084 0.080825 13 6 0 -0.472264 0.303564 -0.308260 14 6 0 -1.092286 -0.843521 -0.748623 15 6 0 -2.275199 -1.413909 -0.048962 16 6 0 -3.023311 -0.324833 0.740391 17 1 0 -3.426406 1.804917 0.691286 18 1 0 -1.169920 2.266593 -0.657168 19 1 0 -2.945098 -1.916294 -0.773099 20 1 0 -2.620697 -0.287704 1.772551 21 1 0 0.772984 -2.012090 0.508774 22 1 0 3.119471 -1.106258 1.734059 23 1 0 3.766892 0.457494 -0.025777 24 1 0 1.369192 2.295351 0.190062 25 1 0 -1.108320 1.884235 1.073775 26 1 0 -3.263704 1.091416 -0.918340 27 1 0 -4.092303 -0.584021 0.829627 28 1 0 -1.935676 -2.203675 0.659372 29 1 0 -0.796568 -1.348377 -1.660472 30 1 0 2.277432 -0.772239 -1.867725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7970224 0.6417842 0.5606790 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 414.6082948267 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000423 -0.000276 0.003287 Ang= 0.38 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) = 0.966804749283E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002187998 -0.001540743 0.000626602 2 6 0.005848426 -0.006970353 -0.000341183 3 6 -0.003067775 0.011465282 0.003797994 4 6 -0.020357460 -0.016067035 -0.019510820 5 6 0.005731571 0.009009531 0.008579313 6 6 -0.000331525 0.001713087 -0.001446083 7 1 0.000406532 0.000038155 0.000127534 8 1 -0.001125472 0.001117433 0.000344468 9 1 0.001330390 0.000189655 0.000649220 10 1 0.000578454 -0.000381600 -0.000481600 11 6 -0.001186630 -0.000418817 -0.000972329 12 6 -0.005589290 -0.002995120 -0.016955528 13 6 0.025560430 0.007562911 0.033774521 14 6 0.001248603 0.002826539 -0.005854436 15 6 0.005752548 0.003021617 -0.000350019 16 6 0.001559199 0.000818752 -0.001234250 17 1 -0.000249838 0.001000426 0.000907765 18 1 0.001909032 0.000561653 -0.000522359 19 1 0.001258089 0.000316405 -0.001057822 20 1 0.000933591 -0.000604554 -0.000506382 21 1 -0.002474333 -0.000906820 -0.000060587 22 1 0.000144411 -0.000207763 -0.000108215 23 1 -0.000380039 0.001015079 0.000123082 24 1 -0.000078660 -0.000052074 -0.000466091 25 1 -0.004103323 -0.000676027 0.001095244 26 1 -0.000373305 -0.001953685 -0.000063767 27 1 0.000102688 0.000678221 0.000508724 28 1 0.000210511 0.000193230 0.002297214 29 1 -0.008794673 -0.007079507 -0.003534703 30 1 -0.002274155 -0.001673875 0.000634492 ------------------------------------------------------------------- Cartesian Forces: Max 0.033774521 RMS 0.006637874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013241518 RMS 0.003017720 Search for a saddle point. Step number 18 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04469 -0.00152 0.00125 0.00215 0.00286 Eigenvalues --- 0.00763 0.01200 0.01652 0.01922 0.02534 Eigenvalues --- 0.02971 0.03064 0.03067 0.03153 0.03164 Eigenvalues --- 0.03261 0.03341 0.03392 0.03415 0.03468 Eigenvalues --- 0.03714 0.04061 0.04162 0.04566 0.04684 Eigenvalues --- 0.05326 0.05847 0.06145 0.06617 0.06695 Eigenvalues --- 0.06746 0.06836 0.06844 0.07210 0.07294 Eigenvalues --- 0.07370 0.07455 0.07572 0.08189 0.08619 Eigenvalues --- 0.08985 0.09436 0.09553 0.09627 0.09722 Eigenvalues --- 0.11703 0.12722 0.14203 0.15495 0.16251 Eigenvalues --- 0.16871 0.20667 0.22888 0.23953 0.24503 Eigenvalues --- 0.24722 0.24903 0.25171 0.25321 0.25400 Eigenvalues --- 0.25407 0.25437 0.25442 0.25464 0.25486 Eigenvalues --- 0.26077 0.26547 0.27059 0.27155 0.27481 Eigenvalues --- 0.27721 0.31311 0.31409 0.34315 0.34487 Eigenvalues --- 0.34534 0.34949 0.38263 0.39448 0.43054 Eigenvalues --- 0.43418 0.49282 0.53630 0.63617 Eigenvectors required to have negative eigenvalues: D26 D37 D73 A17 D72 1 0.34987 0.32216 0.29987 0.24670 0.22205 A43 A44 D25 D35 A18 1 -0.21876 0.20334 0.19073 0.18378 -0.16931 RFO step: Lambda0=1.878900818D-03 Lambda=-1.55348389D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10413845 RMS(Int)= 0.01216197 Iteration 2 RMS(Cart)= 0.03302450 RMS(Int)= 0.00213429 Iteration 3 RMS(Cart)= 0.00053321 RMS(Int)= 0.00210267 Iteration 4 RMS(Cart)= 0.00000135 RMS(Int)= 0.00210267 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00210267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96335 0.00204 0.00000 0.00688 0.00633 2.96968 R2 2.92166 0.00231 0.00000 0.01007 0.00876 2.93042 R3 2.08797 0.00019 0.00000 0.00075 0.00075 2.08872 R4 2.08428 0.00002 0.00000 0.00136 0.00136 2.08564 R5 2.81582 0.00362 0.00000 0.01540 0.01651 2.83233 R6 2.07968 0.00003 0.00000 -0.00037 -0.00037 2.07930 R7 2.09474 -0.00150 0.00000 -0.01624 -0.01624 2.07850 R8 2.65069 -0.00052 0.00000 0.02268 0.02378 2.67447 R9 2.04026 0.00180 0.00000 0.01125 0.01125 2.05151 R10 2.84360 -0.00096 0.00000 -0.01447 -0.01372 2.82988 R11 2.71364 0.01210 0.00000 -0.00157 -0.00157 2.71207 R12 2.95469 0.00110 0.00000 0.00759 0.00666 2.96136 R13 2.08778 0.00003 0.00000 0.00183 0.00183 2.08961 R14 2.08538 0.00020 0.00000 -0.00167 -0.00167 2.08372 R15 2.08489 -0.00004 0.00000 0.00092 0.00092 2.08581 R16 2.09149 0.00025 0.00000 -0.00088 -0.00088 2.09060 R17 2.91664 -0.00042 0.00000 -0.00407 -0.00420 2.91244 R18 2.90702 -0.00236 0.00000 -0.00934 -0.00894 2.89808 R19 2.08932 -0.00011 0.00000 -0.00033 -0.00033 2.08899 R20 2.08863 -0.00033 0.00000 -0.00005 -0.00005 2.08858 R21 2.85014 -0.00028 0.00000 -0.01263 -0.01194 2.83820 R22 2.09465 0.00001 0.00000 0.00145 0.00145 2.09610 R23 2.09330 -0.00011 0.00000 0.00146 0.00146 2.09476 R24 2.60079 -0.00118 0.00000 0.02036 0.02115 2.62195 R25 2.81192 0.00506 0.00000 0.02193 0.02140 2.83332 R26 2.04737 0.00163 0.00000 0.01651 0.01651 2.06388 R27 2.90848 0.00014 0.00000 0.00225 0.00112 2.90960 R28 2.09200 -0.00004 0.00000 0.00275 0.00275 2.09474 R29 2.10494 -0.00150 0.00000 -0.01565 -0.01565 2.08929 R30 2.09481 0.00005 0.00000 0.00202 0.00202 2.09683 R31 2.08546 -0.00019 0.00000 -0.00107 -0.00107 2.08439 A1 1.98657 -0.00004 0.00000 0.04202 0.03977 2.02634 A2 1.89151 -0.00062 0.00000 -0.01342 -0.01334 1.87817 A3 1.90627 0.00039 0.00000 -0.00985 -0.00856 1.89771 A4 1.90385 0.00052 0.00000 -0.00746 -0.00650 1.89735 A5 1.90400 -0.00030 0.00000 -0.01605 -0.01565 1.88834 A6 1.86800 0.00005 0.00000 0.00275 0.00224 1.87024 A7 1.80292 -0.00197 0.00000 0.00139 0.00124 1.80416 A8 1.95792 0.00048 0.00000 -0.00507 -0.00478 1.95314 A9 1.90081 -0.00003 0.00000 -0.00834 -0.00856 1.89225 A10 1.96997 0.00026 0.00000 -0.00294 -0.00259 1.96737 A11 1.98052 0.00164 0.00000 0.01308 0.01282 1.99334 A12 1.85324 -0.00034 0.00000 0.00140 0.00133 1.85457 A13 1.98912 0.00178 0.00000 -0.00008 -0.00035 1.98877 A14 2.06523 -0.00169 0.00000 -0.03974 -0.03947 2.02576 A15 2.09200 0.00042 0.00000 0.01375 0.01269 2.10470 A16 1.88228 -0.00036 0.00000 0.03236 0.02933 1.91161 A17 1.99720 0.01315 0.00000 -0.00865 -0.01423 1.98297 A18 2.19594 -0.00991 0.00000 0.06512 0.06304 2.25898 A19 1.86163 -0.00078 0.00000 -0.00934 -0.01019 1.85145 A20 1.98148 0.00107 0.00000 -0.01815 -0.01803 1.96345 A21 1.92671 -0.00125 0.00000 0.02354 0.02382 1.95053 A22 1.89829 -0.00074 0.00000 -0.00099 -0.00152 1.89677 A23 1.93766 0.00194 0.00000 0.00635 0.00707 1.94473 A24 1.85904 -0.00014 0.00000 -0.00123 -0.00122 1.85781 A25 2.00504 0.00168 0.00000 0.02781 0.02566 2.03070 A26 1.91505 0.00027 0.00000 -0.01942 -0.01876 1.89629 A27 1.88492 -0.00106 0.00000 0.00128 0.00188 1.88680 A28 1.90381 -0.00008 0.00000 -0.00545 -0.00414 1.89966 A29 1.89089 -0.00119 0.00000 -0.00741 -0.00745 1.88344 A30 1.85836 0.00026 0.00000 0.00175 0.00138 1.85974 A31 1.92592 0.00029 0.00000 -0.01038 -0.00741 1.91851 A32 1.91978 0.00044 0.00000 0.00197 0.00219 1.92197 A33 1.91932 -0.00060 0.00000 0.00228 0.00024 1.91955 A34 1.90378 -0.00071 0.00000 0.00919 0.00892 1.91270 A35 1.93992 0.00034 0.00000 -0.00591 -0.00742 1.93250 A36 1.85380 0.00025 0.00000 0.00356 0.00404 1.85784 A37 1.95498 0.00135 0.00000 -0.01169 -0.01234 1.94263 A38 1.93958 -0.00151 0.00000 -0.01247 -0.01336 1.92622 A39 1.87617 0.00228 0.00000 0.03430 0.03550 1.91167 A40 1.86156 -0.00042 0.00000 0.02344 0.02433 1.88589 A41 1.97407 -0.00186 0.00000 -0.03292 -0.03318 1.94090 A42 1.85580 -0.00004 0.00000 -0.00139 -0.00135 1.85446 A43 2.15014 -0.01255 0.00000 0.02733 0.01640 2.16655 A44 1.97839 0.01324 0.00000 -0.00226 -0.01362 1.96478 A45 2.04632 0.00171 0.00000 0.09019 0.08096 2.12728 A46 2.12607 -0.00124 0.00000 -0.01523 -0.02010 2.10597 A47 2.13497 0.00066 0.00000 0.01413 0.01669 2.15166 A48 2.01984 0.00057 0.00000 0.00003 0.00232 2.02216 A49 1.93512 0.00163 0.00000 0.02759 0.02116 1.95628 A50 1.92564 -0.00034 0.00000 -0.02209 -0.01819 1.90745 A51 1.90549 -0.00039 0.00000 0.00650 0.00653 1.91202 A52 1.94170 0.00029 0.00000 -0.00697 -0.00665 1.93505 A53 1.90046 -0.00126 0.00000 -0.00497 -0.00181 1.89865 A54 1.85319 -0.00005 0.00000 -0.00095 -0.00183 1.85136 A55 1.95308 0.00049 0.00000 -0.00093 -0.00688 1.94620 A56 1.88877 -0.00033 0.00000 -0.00190 0.00153 1.89031 A57 1.93406 -0.00014 0.00000 0.00534 0.00547 1.93953 A58 1.90149 -0.00094 0.00000 -0.00363 -0.00308 1.89841 A59 1.92423 0.00093 0.00000 0.00166 0.00469 1.92892 A60 1.85917 -0.00009 0.00000 -0.00079 -0.00172 1.85744 D1 -0.28682 -0.00005 0.00000 0.03617 0.03564 -0.25117 D2 1.83982 -0.00073 0.00000 0.03081 0.03077 1.87059 D3 -2.39706 -0.00088 0.00000 0.02423 0.02423 -2.37283 D4 1.83463 0.00014 0.00000 0.04472 0.04394 1.87856 D5 -2.32192 -0.00053 0.00000 0.03937 0.03906 -2.28286 D6 -0.27562 -0.00069 0.00000 0.03279 0.03252 -0.24309 D7 -2.41925 0.00007 0.00000 0.03523 0.03483 -2.38442 D8 -0.29261 -0.00060 0.00000 0.02987 0.02996 -0.26265 D9 1.75369 -0.00076 0.00000 0.02329 0.02342 1.77712 D10 0.92092 -0.00141 0.00000 -0.10432 -0.10538 0.81553 D11 3.07296 -0.00008 0.00000 -0.10649 -0.10718 2.96578 D12 -1.19130 -0.00021 0.00000 -0.11405 -0.11441 -1.30571 D13 -1.19366 -0.00097 0.00000 -0.10990 -0.11036 -1.30403 D14 0.95838 0.00037 0.00000 -0.11207 -0.11216 0.84622 D15 2.97730 0.00023 0.00000 -0.11963 -0.11939 2.85792 D16 3.05460 -0.00115 0.00000 -0.10003 -0.10089 2.95371 D17 -1.07654 0.00018 0.00000 -0.10219 -0.10269 -1.17923 D18 0.94238 0.00005 0.00000 -0.10975 -0.10992 0.83246 D19 -0.86715 0.00021 0.00000 0.03696 0.03704 -0.83011 D20 1.73641 0.00130 0.00000 -0.00463 -0.00366 1.73275 D21 -2.98567 0.00075 0.00000 0.04377 0.04341 -2.94226 D22 -0.38211 0.00184 0.00000 0.00218 0.00271 -0.37940 D23 1.18808 -0.00022 0.00000 0.03432 0.03392 1.22200 D24 -2.49155 0.00087 0.00000 -0.00727 -0.00678 -2.49833 D25 1.48227 0.00206 0.00000 -0.00502 -0.00561 1.47666 D26 -1.05259 0.00275 0.00000 -0.14213 -0.14010 -1.19270 D27 -1.11231 0.00165 0.00000 0.05527 0.05481 -1.05750 D28 2.63601 0.00234 0.00000 -0.08183 -0.07969 2.55633 D29 -0.68083 -0.00206 0.00000 -0.07014 -0.07058 -0.75142 D30 1.40960 -0.00287 0.00000 -0.08844 -0.08945 1.32015 D31 -2.78765 -0.00322 0.00000 -0.08551 -0.08651 -2.87417 D32 1.76599 0.00805 0.00000 0.05205 0.05423 1.82022 D33 -2.42676 0.00725 0.00000 0.03374 0.03536 -2.39140 D34 -0.34083 0.00689 0.00000 0.03667 0.03830 -0.30253 D35 3.10489 -0.00401 0.00000 -0.19690 -0.19394 2.91095 D36 -0.53503 0.00235 0.00000 0.07412 0.07105 -0.46398 D37 0.69661 -0.00946 0.00000 -0.34190 -0.33883 0.35777 D38 -2.94332 -0.00309 0.00000 -0.07088 -0.07384 -3.01716 D39 -0.38745 0.00258 0.00000 0.11553 0.11557 -0.27188 D40 -2.54548 0.00108 0.00000 0.12530 0.12510 -2.42038 D41 1.72150 0.00146 0.00000 0.13015 0.12964 1.85114 D42 -2.53085 0.00218 0.00000 0.14351 0.14390 -2.38695 D43 1.59431 0.00068 0.00000 0.15328 0.15344 1.74774 D44 -0.42189 0.00106 0.00000 0.15813 0.15797 -0.26392 D45 1.71235 0.00168 0.00000 0.14195 0.14223 1.85458 D46 -0.44568 0.00018 0.00000 0.15171 0.15177 -0.29391 D47 -2.46188 0.00056 0.00000 0.15657 0.15630 -2.30558 D48 0.72405 0.00213 0.00000 0.01856 0.01699 0.74104 D49 2.80436 0.00148 0.00000 0.03203 0.03058 2.83493 D50 -1.45479 0.00196 0.00000 0.04365 0.04234 -1.41246 D51 2.82530 0.00171 0.00000 0.02463 0.02473 2.85003 D52 -1.37758 0.00106 0.00000 0.03809 0.03832 -1.33927 D53 0.64645 0.00154 0.00000 0.04971 0.05008 0.69653 D54 -1.42215 0.00191 0.00000 0.03146 0.03108 -1.39106 D55 0.65816 0.00126 0.00000 0.04492 0.04467 0.70283 D56 2.68220 0.00174 0.00000 0.05654 0.05643 2.73863 D57 -1.05834 0.00186 0.00000 -0.05121 -0.04912 -1.10746 D58 1.03694 0.00077 0.00000 -0.05753 -0.05612 0.98081 D59 3.06938 0.00040 0.00000 -0.05662 -0.05423 3.01514 D60 3.11403 0.00159 0.00000 -0.05304 -0.05286 3.06117 D61 -1.07388 0.00051 0.00000 -0.05935 -0.05986 -1.13374 D62 0.95856 0.00013 0.00000 -0.05845 -0.05797 0.90059 D63 1.07578 0.00153 0.00000 -0.05952 -0.05885 1.01694 D64 -3.11213 0.00045 0.00000 -0.06584 -0.06585 3.10521 D65 -1.07969 0.00007 0.00000 -0.06493 -0.06396 -1.14365 D66 2.77271 0.00474 0.00000 0.17590 0.17714 2.94985 D67 0.14730 -0.00464 0.00000 -0.07985 -0.08487 0.06243 D68 0.64703 0.00607 0.00000 0.18285 0.18520 0.83224 D69 -1.97837 -0.00332 0.00000 -0.07290 -0.07680 -2.05518 D70 -1.38690 0.00739 0.00000 0.18789 0.19029 -1.19661 D71 2.27088 -0.00199 0.00000 -0.06785 -0.07172 2.19916 D72 2.82435 0.00607 0.00000 -0.01351 -0.01516 2.80918 D73 -0.39340 0.00583 0.00000 -0.03115 -0.03130 -0.42470 D74 -0.78388 0.00738 0.00000 0.22300 0.22411 -0.55977 D75 2.28156 0.00714 0.00000 0.20536 0.20797 2.48954 D76 0.42688 -0.00348 0.00000 -0.25215 -0.24894 0.17795 D77 2.58604 -0.00221 0.00000 -0.25734 -0.25572 2.33032 D78 -1.66687 -0.00269 0.00000 -0.26731 -0.26451 -1.93137 D79 -2.64329 -0.00327 0.00000 -0.23624 -0.23463 -2.87792 D80 -0.48413 -0.00200 0.00000 -0.24144 -0.24142 -0.72555 D81 1.54615 -0.00248 0.00000 -0.25140 -0.25021 1.29594 D82 0.49378 -0.00084 0.00000 0.13956 0.14258 0.63636 D83 -1.59405 -0.00012 0.00000 0.14489 0.14693 -1.44712 D84 2.65478 0.00001 0.00000 0.14702 0.14815 2.80293 D85 -1.65614 -0.00178 0.00000 0.15323 0.15574 -1.50040 D86 2.53922 -0.00105 0.00000 0.15856 0.16009 2.69931 D87 0.50486 -0.00093 0.00000 0.16069 0.16131 0.66617 D88 2.59053 -0.00112 0.00000 0.16143 0.16287 2.75339 D89 0.50270 -0.00040 0.00000 0.16677 0.16722 0.66992 D90 -1.53166 -0.00027 0.00000 0.16889 0.16844 -1.36322 Item Value Threshold Converged? Maximum Force 0.013242 0.000450 NO RMS Force 0.003018 0.000300 NO Maximum Displacement 0.549645 0.001800 NO RMS Displacement 0.126690 0.001200 NO Predicted change in Energy=-1.489821D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454451 -0.445321 -0.996254 2 6 0 -1.850031 -1.480837 0.019595 3 6 0 -1.468898 -0.631816 1.194466 4 6 0 -0.749043 0.536797 0.849305 5 6 0 -1.708939 1.624889 0.478917 6 6 0 -2.801630 0.952106 -0.420603 7 1 0 -1.726385 -0.319271 -1.818278 8 1 0 -2.572131 -2.268810 0.281079 9 1 0 -2.202882 2.071887 1.361498 10 1 0 -3.040238 1.629702 -1.258592 11 6 0 2.868701 0.784151 -0.526671 12 6 0 1.423960 1.291562 -0.351881 13 6 0 0.568237 0.272587 0.344656 14 6 0 1.090631 -0.922048 0.819036 15 6 0 2.232826 -1.590478 0.114350 16 6 0 2.857013 -0.685765 -0.963863 17 1 0 3.396178 1.392036 -1.284467 18 1 0 1.411939 2.221515 0.252589 19 1 0 2.993108 -1.898605 0.859857 20 1 0 2.254547 -0.768556 -1.891971 21 1 0 -1.002450 -1.988094 -0.464203 22 1 0 -3.371248 -0.874243 -1.436262 23 1 0 -3.725520 0.856526 0.180390 24 1 0 -1.205593 2.451670 -0.049213 25 1 0 1.002973 1.559475 -1.341713 26 1 0 3.428962 0.906744 0.418107 27 1 0 3.872438 -1.032678 -1.219214 28 1 0 1.878174 -2.521940 -0.364146 29 1 0 0.768549 -1.388183 1.752733 30 1 0 -2.168126 -0.624894 2.024877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571486 0.000000 3 C 2.409429 1.498806 0.000000 4 C 2.697973 2.443653 1.415268 0.000000 5 C 2.649091 3.142676 2.379568 1.497508 0.000000 6 C 1.550712 2.649250 2.625534 2.449135 1.567082 7 H 1.105302 2.177683 3.039837 2.967162 3.009512 8 H 2.229471 1.100320 2.175121 3.393813 3.993136 9 H 3.458122 3.814060 2.806535 2.175429 1.105774 10 H 2.172024 3.567325 3.687962 3.299583 2.188908 11 C 5.483434 5.262605 4.876683 3.878475 4.761600 12 C 4.298144 4.306182 3.802524 2.595083 3.258279 13 C 3.383795 3.004692 2.385380 1.435167 2.651844 14 C 4.011253 3.098200 2.603146 2.348094 3.800021 15 C 4.951302 4.085428 3.973467 3.735907 5.099902 16 C 5.317002 4.873971 4.834749 4.217331 5.316828 17 H 6.139121 6.121820 5.823233 4.739965 5.406104 18 H 4.860102 4.939853 4.162673 2.804316 3.185446 19 H 5.935746 4.933210 4.650399 4.464862 5.888070 20 H 4.804316 4.583556 4.838267 4.270842 5.201818 21 H 2.184384 1.099893 2.192772 2.857376 3.800296 22 H 1.103675 2.191250 3.255524 3.753773 3.560455 23 H 2.166774 3.001096 2.887188 3.067424 2.178554 24 H 3.293795 3.985555 3.335259 2.163912 1.102655 25 H 4.011524 4.385919 4.164625 2.985965 3.267023 26 H 6.200245 5.807505 5.192198 4.216457 5.188203 27 H 6.358005 5.872150 5.875067 5.300954 6.410778 28 H 4.845983 3.889816 4.147859 4.210773 5.547461 29 H 4.339775 3.141546 2.426916 2.612435 4.103554 30 H 3.039976 2.203401 1.085611 2.178369 2.768098 6 7 8 9 10 6 C 0.000000 7 H 2.173946 0.000000 8 H 3.304441 2.987188 0.000000 9 H 2.188217 4.006951 4.488352 0.000000 10 H 1.103764 2.416186 4.217595 2.785958 0.000000 11 C 5.673809 4.899041 6.290921 5.562769 6.013836 12 C 4.239759 3.830114 5.389399 4.086387 4.567880 13 C 3.521841 3.208406 4.040377 3.456957 4.175315 14 C 4.494313 3.905681 3.939415 4.483876 5.281292 15 C 5.665391 4.585453 4.855466 5.885899 6.329276 16 C 5.915910 4.676739 5.790641 6.214056 6.342384 17 H 6.273166 5.427170 7.174499 6.229992 6.440854 18 H 4.451825 4.537969 6.003053 3.784046 4.738754 19 H 6.583701 5.651577 5.607488 6.558565 7.303290 20 H 5.539903 4.006883 5.501793 6.206598 5.847013 21 H 3.447278 2.267725 1.760155 4.610604 4.227539 22 H 2.166005 1.777500 2.352162 4.227555 2.531971 23 H 1.106300 3.061651 3.332892 2.278276 1.771463 24 H 2.221251 3.328503 4.925389 1.768877 2.346093 25 H 3.961356 3.347565 5.483665 4.224621 4.044675 26 H 6.286952 5.751707 6.790879 5.827968 6.721944 27 H 7.008589 5.675795 6.731372 7.294375 7.407760 28 H 5.828614 4.467561 4.503955 6.382485 6.498226 29 H 4.790253 4.485465 3.755185 4.577615 5.716867 30 H 2.978024 3.880513 2.430331 2.777393 4.077370 11 12 13 14 15 11 C 0.000000 12 C 1.541199 0.000000 13 C 2.512577 1.501911 0.000000 14 C 2.807770 2.526306 1.387474 0.000000 15 C 2.540493 3.029486 2.508965 1.499330 0.000000 16 C 1.533599 2.517536 2.805202 2.520846 1.539694 17 H 1.105446 2.183908 3.450284 3.885261 3.493632 18 H 2.189844 1.109208 2.125708 3.210310 3.901827 19 H 3.022435 3.756022 3.295377 2.138866 1.108491 20 H 2.156880 2.702932 2.988331 2.954288 2.168260 21 H 4.761833 4.081203 2.869144 2.676592 3.310564 22 H 6.520321 5.372207 4.472854 4.999702 5.858587 23 H 6.632414 5.195162 4.336394 5.173636 6.441589 24 H 4.428144 2.889984 2.837254 4.172347 5.309279 25 H 2.178615 1.108501 2.165391 3.291576 3.681692 26 H 1.105227 2.181972 2.931091 2.995499 2.785520 27 H 2.188143 3.485599 3.881643 3.450384 2.185832 28 H 3.455111 3.840476 3.166657 2.140046 1.105603 29 H 3.784885 3.469870 2.186542 1.092159 2.206656 30 H 5.819401 4.714325 3.334111 3.487385 4.893960 16 17 18 19 20 16 C 0.000000 17 H 2.170425 0.000000 18 H 3.467027 2.643441 0.000000 19 H 2.194415 3.948280 4.454690 0.000000 20 H 1.109597 2.518044 3.774871 3.065133 0.000000 21 H 4.103800 5.607677 4.905495 4.210181 3.759498 22 H 6.248994 7.138425 5.942627 6.842989 5.645211 23 H 6.856947 7.290484 5.316191 7.293311 6.534276 24 H 5.213910 4.881083 2.644907 6.113951 5.073282 25 H 2.936212 2.399738 1.774077 4.556958 2.699806 26 H 2.184731 1.770690 2.413380 2.873168 3.085829 27 H 1.103014 2.471906 4.337053 2.417765 1.771986 28 H 2.165485 4.297736 4.806049 1.769125 2.355899 29 H 3.497852 4.884531 3.961604 2.450800 3.984470 30 H 5.847076 6.780947 4.905091 5.442237 5.909515 21 22 23 24 25 21 H 0.000000 22 H 2.792269 0.000000 23 H 3.990297 2.394709 0.000000 24 H 4.463742 4.204244 2.991193 0.000000 25 H 4.168572 5.006569 5.016929 2.710042 0.000000 26 H 5.366187 7.270038 7.158606 4.907574 3.067319 27 H 5.024678 7.248669 7.953423 6.268651 3.868862 28 H 2.931382 5.605423 6.565968 5.860512 4.287139 29 H 2.900196 5.250880 5.263804 4.678539 4.280098 30 H 3.068002 3.672758 2.832351 3.833219 5.114808 26 27 28 29 30 26 H 0.000000 27 H 2.576596 0.000000 28 H 3.843531 2.631755 0.000000 29 H 3.758419 4.311958 2.645345 0.000000 30 H 6.021214 6.868685 5.067421 3.046429 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.329600 -0.518636 1.218555 2 6 0 1.698847 -1.605931 0.275418 3 6 0 1.482680 -0.866348 -1.010159 4 6 0 0.857149 0.393060 -0.850202 5 6 0 1.890072 1.427225 -0.524465 6 6 0 2.848638 0.767692 0.525256 7 1 0 1.562641 -0.235656 1.962457 8 1 0 2.357649 -2.479329 0.157689 9 1 0 2.484033 1.725058 -1.408344 10 1 0 3.093738 1.512830 1.301782 11 6 0 -2.805337 1.114730 0.202390 12 6 0 -1.309794 1.469174 0.088304 13 6 0 -0.510884 0.305686 -0.425286 14 6 0 -1.112560 -0.884450 -0.808232 15 6 0 -2.359447 -1.364425 -0.127875 16 6 0 -2.965567 -0.290861 0.794478 17 1 0 -3.322194 1.849429 0.846664 18 1 0 -1.166737 2.319259 -0.609716 19 1 0 -3.093195 -1.687300 -0.893458 20 1 0 -2.438758 -0.319999 1.770607 21 1 0 0.775167 -1.977695 0.742718 22 1 0 3.168463 -0.973816 1.772828 23 1 0 3.797882 0.522809 0.012550 24 1 0 1.434012 2.350155 -0.129424 25 1 0 -0.933539 1.810152 1.073667 26 1 0 -3.285254 1.177618 -0.791215 27 1 0 -4.024814 -0.515226 1.004941 28 1 0 -2.129943 -2.262799 0.474296 29 1 0 -0.773944 -1.480828 -1.658222 30 1 0 2.234419 -1.016160 -1.778921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7505967 0.6411983 0.5634263 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.6492391162 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 0.021010 -0.003243 0.005733 Ang= 2.52 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) = 0.862096951029E-01 A.U. after 16 cycles NFock= 15 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 -0.001428882 -0.000798810 0.000975077 2 6 0.005837565 0.003095842 0.003243784 3 6 -0.007102391 0.015268812 -0.003938915 4 6 -0.014518708 -0.023009302 -0.009071931 5 6 0.005173024 0.002575525 0.006831227 6 6 0.000717572 0.000102919 -0.000104230 7 1 0.000113580 0.000314108 0.000151148 8 1 -0.000861967 0.001247034 0.001064844 9 1 0.000825207 0.000706321 0.000395273 10 1 0.000308151 -0.000008529 -0.000060195 11 6 -0.001177847 0.001333326 -0.001713850 12 6 -0.003751041 -0.004723356 -0.006736733 13 6 0.010649315 -0.009491251 0.025945139 14 6 0.005090790 0.016253015 -0.011421666 15 6 0.002084001 0.005417093 0.004418802 16 6 -0.000887016 -0.001260060 -0.000719643 17 1 -0.000106164 0.000823745 0.000767936 18 1 0.000459311 -0.000003042 -0.000600474 19 1 0.001268694 0.000259366 -0.001081361 20 1 0.001109597 -0.000868845 -0.000572144 21 1 0.001804881 -0.001798073 -0.000190145 22 1 0.000361271 -0.000316416 -0.000442727 23 1 0.000086087 0.000305407 0.000199157 24 1 0.000184208 -0.000856086 -0.000643828 25 1 -0.000984474 -0.000516093 0.000857807 26 1 -0.000067130 -0.000946405 0.000202667 27 1 0.000281440 0.000353936 0.000893922 28 1 -0.001528076 -0.002103688 0.000770117 29 1 -0.004812527 -0.002041140 -0.008087841 30 1 0.000871529 0.000684647 -0.001331216 ------------------------------------------------------------------- Cartesian Forces: Max 0.025945139 RMS 0.005606017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017549221 RMS 0.003292670 Search for a saddle point. Step number 19 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04300 0.00110 0.00128 0.00270 0.00670 Eigenvalues --- 0.00824 0.01215 0.01652 0.01914 0.02528 Eigenvalues --- 0.02977 0.03064 0.03066 0.03153 0.03163 Eigenvalues --- 0.03266 0.03342 0.03390 0.03416 0.03480 Eigenvalues --- 0.03707 0.04057 0.04156 0.04567 0.04677 Eigenvalues --- 0.05318 0.05843 0.06135 0.06612 0.06688 Eigenvalues --- 0.06748 0.06832 0.06848 0.07210 0.07298 Eigenvalues --- 0.07373 0.07461 0.07574 0.08246 0.08609 Eigenvalues --- 0.09002 0.09489 0.09574 0.09636 0.09886 Eigenvalues --- 0.12134 0.12922 0.14163 0.15429 0.16135 Eigenvalues --- 0.16791 0.20618 0.23308 0.23949 0.24511 Eigenvalues --- 0.24764 0.24900 0.25203 0.25353 0.25400 Eigenvalues --- 0.25408 0.25437 0.25442 0.25462 0.25507 Eigenvalues --- 0.26111 0.26585 0.27054 0.27167 0.27474 Eigenvalues --- 0.27730 0.31274 0.31381 0.34338 0.34494 Eigenvalues --- 0.34536 0.34974 0.38261 0.39464 0.43104 Eigenvalues --- 0.43524 0.49755 0.54015 0.63827 Eigenvectors required to have negative eigenvalues: D26 D73 A17 D37 A44 1 0.29783 0.26056 0.25503 0.22736 0.21796 D25 D72 A43 R11 A18 1 0.18909 0.18682 -0.18659 0.15360 -0.15204 RFO step: Lambda0=8.045238604D-03 Lambda=-9.68929458D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08764776 RMS(Int)= 0.00332327 Iteration 2 RMS(Cart)= 0.00577472 RMS(Int)= 0.00071943 Iteration 3 RMS(Cart)= 0.00002214 RMS(Int)= 0.00071936 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00071936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96968 -0.00117 0.00000 -0.00746 -0.00717 2.96250 R2 2.93042 -0.00099 0.00000 -0.00222 -0.00244 2.92798 R3 2.08872 0.00000 0.00000 0.00166 0.00166 2.09037 R4 2.08564 0.00000 0.00000 -0.00132 -0.00132 2.08432 R5 2.83233 -0.00540 0.00000 -0.02091 -0.02049 2.81184 R6 2.07930 -0.00007 0.00000 0.00110 0.00110 2.08040 R7 2.07850 0.00230 0.00000 0.01444 0.01444 2.09294 R8 2.67447 -0.01334 0.00000 -0.00194 -0.00202 2.67245 R9 2.05151 -0.00158 0.00000 -0.00311 -0.00311 2.04840 R10 2.82988 -0.00370 0.00000 -0.01054 -0.01064 2.81924 R11 2.71207 0.00552 0.00000 -0.05071 -0.05071 2.66136 R12 2.96136 -0.00182 0.00000 -0.00178 -0.00207 2.95928 R13 2.08961 0.00023 0.00000 0.00217 0.00217 2.09178 R14 2.08372 -0.00025 0.00000 -0.00146 -0.00146 2.08226 R15 2.08581 -0.00003 0.00000 -0.00029 -0.00029 2.08552 R16 2.09060 0.00001 0.00000 -0.00058 -0.00058 2.09002 R17 2.91244 -0.00161 0.00000 -0.00422 -0.00447 2.90797 R18 2.89808 -0.00129 0.00000 0.00575 0.00620 2.90429 R19 2.08899 -0.00012 0.00000 -0.00026 -0.00026 2.08873 R20 2.08858 0.00003 0.00000 0.00248 0.00248 2.09105 R21 2.83820 -0.00074 0.00000 -0.01401 -0.01397 2.82423 R22 2.09610 -0.00033 0.00000 -0.00344 -0.00344 2.09266 R23 2.09476 -0.00052 0.00000 0.00330 0.00330 2.09807 R24 2.62195 -0.01658 0.00000 -0.01599 -0.01575 2.60620 R25 2.83332 -0.00085 0.00000 -0.01441 -0.01460 2.81872 R26 2.06388 -0.00462 0.00000 -0.01269 -0.01269 2.05119 R27 2.90960 -0.00244 0.00000 -0.00053 -0.00081 2.90879 R28 2.09474 0.00007 0.00000 0.00403 0.00403 2.09878 R29 2.08929 0.00193 0.00000 0.00801 0.00801 2.09730 R30 2.09683 -0.00006 0.00000 -0.00644 -0.00644 2.09039 R31 2.08439 -0.00006 0.00000 0.00475 0.00475 2.08914 A1 2.02634 -0.00276 0.00000 0.00549 0.00497 2.03131 A2 1.87817 0.00030 0.00000 -0.00373 -0.00348 1.87469 A3 1.89771 0.00130 0.00000 0.00361 0.00356 1.90127 A4 1.89735 0.00130 0.00000 -0.01047 -0.01038 1.88697 A5 1.88834 0.00044 0.00000 0.00916 0.00930 1.89764 A6 1.87024 -0.00046 0.00000 -0.00503 -0.00506 1.86518 A7 1.80416 0.00043 0.00000 0.02491 0.02528 1.82944 A8 1.95314 -0.00086 0.00000 -0.00062 -0.00085 1.95229 A9 1.89225 0.00120 0.00000 -0.00611 -0.00603 1.88622 A10 1.96737 -0.00010 0.00000 -0.00079 -0.00112 1.96626 A11 1.99334 -0.00099 0.00000 -0.02237 -0.02239 1.97095 A12 1.85457 0.00032 0.00000 0.00453 0.00453 1.85909 A13 1.98877 0.00060 0.00000 -0.01509 -0.01691 1.97185 A14 2.02576 0.00226 0.00000 -0.00464 -0.00710 2.01866 A15 2.10470 -0.00123 0.00000 -0.04068 -0.04226 2.06243 A16 1.91161 -0.00076 0.00000 0.04586 0.04555 1.95716 A17 1.98297 0.01509 0.00000 -0.03883 -0.03984 1.94313 A18 2.25898 -0.01346 0.00000 0.01899 0.01882 2.27780 A19 1.85145 -0.00022 0.00000 0.00841 0.00762 1.85907 A20 1.96345 0.00025 0.00000 -0.01185 -0.01137 1.95207 A21 1.95053 -0.00057 0.00000 0.00537 0.00537 1.95590 A22 1.89677 0.00023 0.00000 0.00560 0.00565 1.90242 A23 1.94473 0.00032 0.00000 -0.01116 -0.01073 1.93400 A24 1.85781 0.00001 0.00000 0.00314 0.00305 1.86086 A25 2.03070 -0.00114 0.00000 -0.01372 -0.01451 2.01619 A26 1.89629 0.00046 0.00000 -0.00109 -0.00063 1.89567 A27 1.88680 0.00045 0.00000 0.00997 0.00997 1.89677 A28 1.89966 0.00082 0.00000 0.00465 0.00474 1.90440 A29 1.88344 -0.00044 0.00000 0.00166 0.00204 1.88548 A30 1.85974 -0.00008 0.00000 -0.00047 -0.00060 1.85915 A31 1.91851 -0.00051 0.00000 0.01556 0.01474 1.93325 A32 1.92197 0.00110 0.00000 -0.00516 -0.00501 1.91696 A33 1.91955 -0.00092 0.00000 -0.00001 0.00028 1.91983 A34 1.91270 0.00008 0.00000 0.00562 0.00570 1.91840 A35 1.93250 0.00036 0.00000 -0.01343 -0.01305 1.91945 A36 1.85784 -0.00007 0.00000 -0.00331 -0.00344 1.85440 A37 1.94263 0.00232 0.00000 -0.00117 -0.00152 1.94111 A38 1.92622 -0.00120 0.00000 0.00607 0.00655 1.93277 A39 1.91167 0.00037 0.00000 -0.01162 -0.01240 1.89927 A40 1.88589 -0.00107 0.00000 0.03032 0.03013 1.91602 A41 1.94090 -0.00081 0.00000 -0.01657 -0.01647 1.92443 A42 1.85446 0.00023 0.00000 -0.00659 -0.00645 1.84800 A43 2.16655 -0.01428 0.00000 0.04364 0.04035 2.20690 A44 1.96478 0.01755 0.00000 -0.01703 -0.02084 1.94394 A45 2.12728 -0.00294 0.00000 0.00497 0.00182 2.12910 A46 2.10597 0.00550 0.00000 0.02589 0.02602 2.13198 A47 2.15166 -0.00336 0.00000 -0.03108 -0.03105 2.12061 A48 2.02216 -0.00204 0.00000 0.00443 0.00421 2.02636 A49 1.95628 -0.00020 0.00000 0.00955 0.00874 1.96502 A50 1.90745 0.00116 0.00000 0.00677 0.00714 1.91459 A51 1.91202 -0.00108 0.00000 -0.00601 -0.00613 1.90589 A52 1.93505 -0.00011 0.00000 -0.02493 -0.02523 1.90981 A53 1.89865 0.00037 0.00000 0.02176 0.02254 1.92119 A54 1.85136 -0.00017 0.00000 -0.00800 -0.00795 1.84340 A55 1.94620 -0.00276 0.00000 0.00300 0.00190 1.94810 A56 1.89031 0.00150 0.00000 0.02070 0.02079 1.91109 A57 1.93953 0.00033 0.00000 -0.02131 -0.02130 1.91823 A58 1.89841 -0.00026 0.00000 0.01853 0.01849 1.91689 A59 1.92892 0.00185 0.00000 -0.01661 -0.01654 1.91238 A60 1.85744 -0.00057 0.00000 -0.00275 -0.00260 1.85484 D1 -0.25117 -0.00085 0.00000 0.02761 0.02769 -0.22349 D2 1.87059 -0.00116 0.00000 0.04173 0.04180 1.91239 D3 -2.37283 -0.00052 0.00000 0.04314 0.04312 -2.32971 D4 1.87856 -0.00081 0.00000 0.01478 0.01483 1.89339 D5 -2.28286 -0.00111 0.00000 0.02890 0.02895 -2.25392 D6 -0.24309 -0.00047 0.00000 0.03031 0.03026 -0.21283 D7 -2.38442 -0.00052 0.00000 0.00876 0.00886 -2.37555 D8 -0.26265 -0.00083 0.00000 0.02288 0.02298 -0.23967 D9 1.77712 -0.00019 0.00000 0.02428 0.02430 1.80141 D10 0.81553 -0.00123 0.00000 -0.00233 -0.00225 0.81328 D11 2.96578 -0.00059 0.00000 -0.00700 -0.00691 2.95887 D12 -1.30571 -0.00021 0.00000 -0.00286 -0.00265 -1.30836 D13 -1.30403 -0.00071 0.00000 0.00693 0.00696 -1.29707 D14 0.84622 -0.00008 0.00000 0.00226 0.00230 0.84852 D15 2.85792 0.00030 0.00000 0.00639 0.00656 2.86447 D16 2.95371 -0.00109 0.00000 0.01352 0.01352 2.96722 D17 -1.17923 -0.00046 0.00000 0.00884 0.00886 -1.17037 D18 0.83246 -0.00008 0.00000 0.01298 0.01312 0.84558 D19 -0.83011 -0.00188 0.00000 0.00620 0.00631 -0.82379 D20 1.73275 0.00025 0.00000 -0.10277 -0.10286 1.62989 D21 -2.94226 -0.00106 0.00000 -0.00837 -0.00831 -2.95057 D22 -0.37940 0.00107 0.00000 -0.11734 -0.11748 -0.49688 D23 1.22200 -0.00066 0.00000 0.00331 0.00336 1.22536 D24 -2.49833 0.00147 0.00000 -0.10567 -0.10581 -2.60414 D25 1.47666 0.00399 0.00000 -0.05286 -0.05244 1.42422 D26 -1.19270 0.00705 0.00000 -0.10261 -0.10132 -1.29402 D27 -1.05750 0.00045 0.00000 0.04794 0.04665 -1.01085 D28 2.55633 0.00351 0.00000 -0.00182 -0.00223 2.55409 D29 -0.75142 -0.00290 0.00000 0.05461 0.05442 -0.69699 D30 1.32015 -0.00262 0.00000 0.06014 0.05972 1.37987 D31 -2.87417 -0.00282 0.00000 0.05972 0.05948 -2.81469 D32 1.82022 0.00459 0.00000 0.09616 0.09695 1.91718 D33 -2.39140 0.00487 0.00000 0.10169 0.10225 -2.28915 D34 -0.30253 0.00467 0.00000 0.10127 0.10201 -0.20052 D35 2.91095 -0.00163 0.00000 -0.12781 -0.12865 2.78230 D36 -0.46398 0.00001 0.00000 0.01930 0.01894 -0.44504 D37 0.35777 -0.00485 0.00000 -0.19325 -0.19289 0.16488 D38 -3.01716 -0.00321 0.00000 -0.04614 -0.04530 -3.06245 D39 -0.27188 0.00084 0.00000 -0.05036 -0.04987 -0.32175 D40 -2.42038 0.00039 0.00000 -0.04267 -0.04233 -2.46271 D41 1.85114 0.00030 0.00000 -0.04541 -0.04519 1.80596 D42 -2.38695 0.00054 0.00000 -0.04412 -0.04380 -2.43075 D43 1.74774 0.00009 0.00000 -0.03643 -0.03626 1.71148 D44 -0.26392 0.00000 0.00000 -0.03917 -0.03912 -0.30304 D45 1.85458 0.00020 0.00000 -0.04492 -0.04473 1.80986 D46 -0.29391 -0.00025 0.00000 -0.03723 -0.03719 -0.33110 D47 -2.30558 -0.00034 0.00000 -0.03997 -0.04004 -2.34562 D48 0.74104 0.00102 0.00000 0.04007 0.04015 0.78119 D49 2.83493 0.00040 0.00000 0.08145 0.08176 2.91670 D50 -1.41246 0.00021 0.00000 0.07008 0.07038 -1.34208 D51 2.85003 0.00149 0.00000 0.05375 0.05357 2.90360 D52 -1.33927 0.00088 0.00000 0.09513 0.09519 -1.24408 D53 0.69653 0.00068 0.00000 0.08376 0.08380 0.78033 D54 -1.39106 0.00151 0.00000 0.04664 0.04659 -1.34447 D55 0.70283 0.00089 0.00000 0.08801 0.08821 0.79104 D56 2.73863 0.00069 0.00000 0.07665 0.07682 2.81545 D57 -1.10746 0.00238 0.00000 0.04157 0.04152 -1.06595 D58 0.98081 0.00136 0.00000 0.07953 0.07959 1.06040 D59 3.01514 0.00175 0.00000 0.07657 0.07656 3.09170 D60 3.06117 0.00129 0.00000 0.03450 0.03451 3.09568 D61 -1.13374 0.00027 0.00000 0.07246 0.07258 -1.06116 D62 0.90059 0.00066 0.00000 0.06950 0.06955 0.97014 D63 1.01694 0.00112 0.00000 0.04310 0.04300 1.05993 D64 3.10521 0.00010 0.00000 0.08106 0.08107 -3.09691 D65 -1.14365 0.00049 0.00000 0.07810 0.07804 -1.06561 D66 2.94985 0.00141 0.00000 0.05882 0.06093 3.01078 D67 0.06243 -0.00276 0.00000 -0.09934 -0.09908 -0.03665 D68 0.83224 0.00215 0.00000 0.03216 0.03338 0.86561 D69 -2.05518 -0.00202 0.00000 -0.12600 -0.12664 -2.18182 D70 -1.19661 0.00296 0.00000 0.03132 0.03274 -1.16387 D71 2.19916 -0.00121 0.00000 -0.12684 -0.12727 2.07188 D72 2.80918 0.00340 0.00000 -0.06620 -0.06323 2.74596 D73 -0.42470 0.00448 0.00000 -0.07625 -0.07349 -0.49820 D74 -0.55977 0.00319 0.00000 0.08313 0.08282 -0.47695 D75 2.48954 0.00427 0.00000 0.07308 0.07255 2.56209 D76 0.17795 -0.00157 0.00000 0.00016 0.00100 0.17895 D77 2.33032 -0.00101 0.00000 -0.02032 -0.02020 2.31012 D78 -1.93137 -0.00116 0.00000 -0.02947 -0.02918 -1.96055 D79 -2.87792 -0.00247 0.00000 0.01143 0.01263 -2.86529 D80 -0.72555 -0.00191 0.00000 -0.00905 -0.00856 -0.73411 D81 1.29594 -0.00206 0.00000 -0.01820 -0.01755 1.27840 D82 0.63636 0.00072 0.00000 -0.05994 -0.06003 0.57632 D83 -1.44712 0.00072 0.00000 -0.09930 -0.09955 -1.54667 D84 2.80293 0.00052 0.00000 -0.09746 -0.09769 2.70524 D85 -1.50040 -0.00056 0.00000 -0.05744 -0.05715 -1.55755 D86 2.69931 -0.00056 0.00000 -0.09680 -0.09667 2.60264 D87 0.66617 -0.00076 0.00000 -0.09496 -0.09480 0.57137 D88 2.75339 -0.00051 0.00000 -0.04651 -0.04619 2.70720 D89 0.66992 -0.00051 0.00000 -0.08587 -0.08571 0.58421 D90 -1.36322 -0.00071 0.00000 -0.08403 -0.08385 -1.44707 Item Value Threshold Converged? Maximum Force 0.017549 0.000450 NO RMS Force 0.003293 0.000300 NO Maximum Displacement 0.343711 0.001800 NO RMS Displacement 0.088316 0.001200 NO Predicted change in Energy=-1.413016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.479340 -0.390149 -1.007368 2 6 0 -1.784954 -1.450368 -0.084647 3 6 0 -1.390060 -0.693709 1.134189 4 6 0 -0.743549 0.529078 0.839613 5 6 0 -1.714599 1.615828 0.520657 6 6 0 -2.842912 0.963919 -0.347811 7 1 0 -1.795038 -0.188228 -1.852702 8 1 0 -2.451136 -2.297693 0.139464 9 1 0 -2.166625 2.045737 1.435055 10 1 0 -3.144177 1.671607 -1.139246 11 6 0 2.848439 0.763395 -0.555917 12 6 0 1.403634 1.271877 -0.407618 13 6 0 0.572804 0.316451 0.386405 14 6 0 1.080781 -0.875542 0.858782 15 6 0 2.202405 -1.585570 0.178560 16 6 0 2.866081 -0.730619 -0.915941 17 1 0 3.372440 1.344951 -1.336253 18 1 0 1.386508 2.270485 0.070705 19 1 0 2.965892 -1.883854 0.927960 20 1 0 2.345183 -0.884348 -1.879622 21 1 0 -0.918019 -1.867881 -0.633048 22 1 0 -3.394577 -0.832709 -1.435194 23 1 0 -3.729455 0.817099 0.296940 24 1 0 -1.238919 2.450918 -0.018325 25 1 0 0.967631 1.411914 -1.419026 26 1 0 3.407437 0.932386 0.383971 27 1 0 3.907452 -1.068585 -1.069289 28 1 0 1.823806 -2.533994 -0.256076 29 1 0 0.747525 -1.300684 1.800258 30 1 0 -2.103984 -0.711605 1.949648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567690 0.000000 3 C 2.421766 1.487964 0.000000 4 C 2.696162 2.420122 1.414200 0.000000 5 C 2.635078 3.126164 2.411578 1.491876 0.000000 6 C 1.549419 2.649021 2.656094 2.450793 1.565986 7 H 1.106179 2.172353 3.056312 2.978040 2.982269 8 H 2.225926 1.100902 2.165208 3.375900 4.000431 9 H 3.463634 3.831177 2.863239 2.163319 1.106920 10 H 2.170308 3.564603 3.720236 3.314252 2.191365 11 C 5.469891 5.156663 4.790041 3.860673 4.765183 12 C 4.266089 4.204999 3.747723 2.591859 3.271601 13 C 3.428917 2.983716 2.330759 1.408330 2.634125 14 C 4.048775 3.071305 2.492783 2.302500 3.759707 15 C 4.975359 3.998323 3.822884 3.686106 5.070394 16 C 5.357033 4.779248 4.724313 4.206927 5.343431 17 H 6.112452 5.998252 5.739392 4.726670 5.422127 18 H 4.815184 4.891529 4.198426 2.856722 3.201234 19 H 5.968853 4.876865 4.520320 4.426059 5.858384 20 H 4.927584 4.538760 4.803274 4.351124 5.337982 21 H 2.182094 1.107536 2.173621 2.818614 3.755237 22 H 1.102975 2.190061 3.261769 3.749288 3.555701 23 H 2.172891 3.011329 2.907971 3.048455 2.178913 24 H 3.253999 3.939871 3.352583 2.162155 1.101884 25 H 3.911330 4.189266 4.063406 2.967994 3.316370 26 H 6.191855 5.732193 5.120839 4.195349 5.169239 27 H 6.423022 5.789538 5.749737 5.275248 6.429732 28 H 4.865961 3.771840 3.955809 4.144184 5.508598 29 H 4.373157 3.160494 2.319771 2.548367 4.025602 30 H 2.998028 2.187672 1.083965 2.149943 2.758728 6 7 8 9 10 6 C 0.000000 7 H 2.165682 0.000000 8 H 3.321000 2.974733 0.000000 9 H 2.192329 3.992246 4.541463 0.000000 10 H 1.103609 2.405865 4.227381 2.778958 0.000000 11 C 5.698683 4.914175 6.159490 5.546101 6.089053 12 C 4.258117 3.801536 5.282081 4.091583 4.623596 13 C 3.553224 3.297723 4.004864 3.405080 4.240284 14 C 4.498316 4.011842 3.874838 4.405860 5.322626 15 C 5.677339 4.696609 4.707875 5.818384 6.397793 16 C 5.982209 4.785158 5.642906 6.209948 6.476399 17 H 6.304982 5.414812 7.025712 6.233176 6.527772 18 H 4.446377 4.457242 5.966615 3.812705 4.727551 19 H 6.593906 5.768334 5.489734 6.483946 7.365296 20 H 5.716543 4.198420 5.392488 6.318931 6.100339 21 H 3.435937 2.253432 1.769734 4.599182 4.211887 22 H 2.171315 1.774315 2.348575 4.246368 2.534144 23 H 1.105992 3.061636 3.370583 2.290697 1.770696 24 H 2.211904 3.261794 4.903435 1.771192 2.343884 25 H 3.983521 3.221936 5.279966 4.286149 4.129489 26 H 6.293120 5.772714 6.694481 5.780527 6.766852 27 H 7.086537 5.822985 6.588127 7.270842 7.565647 28 H 5.832844 4.598680 4.299700 6.305347 6.568708 29 H 4.757506 4.587625 3.739478 4.452435 5.711440 30 H 2.937977 3.850615 2.431657 2.805648 4.037693 11 12 13 14 15 11 C 0.000000 12 C 1.538834 0.000000 13 C 2.503248 1.494520 0.000000 14 C 2.795014 2.513844 1.379139 0.000000 15 C 2.544496 3.024342 2.513261 1.491604 0.000000 16 C 1.536882 2.531232 2.837530 2.521495 1.539266 17 H 1.105309 2.178050 3.444318 3.873043 3.500228 18 H 2.191168 1.107386 2.140101 3.257609 3.942903 19 H 3.037040 3.766040 3.295678 2.138954 1.110624 20 H 2.172676 2.775359 3.117391 3.016231 2.179040 21 H 4.595190 3.911390 2.834280 2.684305 3.236580 22 H 6.503532 5.339290 4.514299 5.029213 5.873432 23 H 6.633169 5.201136 4.332214 5.130211 6.401077 24 H 4.454575 2.919721 2.828798 4.149175 5.307985 25 H 2.168634 1.110250 2.148374 3.230118 3.614119 26 H 1.106538 2.181077 2.900780 2.984523 2.799000 27 H 2.177432 3.490656 3.893231 3.427067 2.175221 28 H 3.465913 3.831993 3.178494 2.132008 1.109844 29 H 3.771714 3.453008 2.155141 1.085441 2.197211 30 H 5.742820 4.668435 3.265856 3.370399 4.737674 16 17 18 19 20 16 C 0.000000 17 H 2.177395 0.000000 18 H 3.488442 2.603857 0.000000 19 H 2.177127 3.964482 4.526353 0.000000 20 H 1.106187 2.514017 3.830902 3.044143 0.000000 21 H 3.961414 5.405999 4.788757 4.185901 3.629018 22 H 6.282983 7.109466 5.895449 6.866219 5.757172 23 H 6.882412 7.306357 5.323212 7.247137 6.673347 24 H 5.270570 4.921862 2.633126 6.112785 5.237768 25 H 2.906484 2.407164 1.769718 4.512590 2.717097 26 H 2.179088 1.769352 2.443931 2.902084 3.090754 27 H 1.105527 2.486496 4.336373 2.353763 1.769539 28 H 2.184930 4.314077 4.835394 1.768894 2.372566 29 H 3.491560 4.871064 4.019067 2.454005 4.033282 30 H 5.737029 6.709529 4.960526 5.302986 5.872669 21 22 23 24 25 21 H 0.000000 22 H 2.801492 0.000000 23 H 3.997270 2.415429 0.000000 24 H 4.374115 4.175713 2.995250 0.000000 25 H 3.864000 4.905859 5.035966 2.812535 0.000000 26 H 5.252180 7.258947 7.138353 4.904733 3.071384 27 H 4.910636 7.314994 7.984029 6.322702 3.862349 28 H 2.846650 5.613930 6.509559 5.855438 4.201866 29 H 3.002787 5.276756 5.175743 4.618194 4.215498 30 H 3.068192 3.624562 2.776785 3.823977 5.029127 26 27 28 29 30 26 H 0.000000 27 H 2.523067 0.000000 28 H 3.864368 2.674008 0.000000 29 H 3.750680 4.274728 2.628297 0.000000 30 H 5.960689 6.736377 4.859409 2.915551 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.358859 -0.501341 1.214621 2 6 0 1.609796 -1.583084 0.362336 3 6 0 1.376146 -0.934077 -0.956086 4 6 0 0.851439 0.374229 -0.842161 5 6 0 1.914902 1.384817 -0.571141 6 6 0 2.909141 0.723996 0.442326 7 1 0 1.650427 -0.135001 1.981139 8 1 0 2.191059 -2.514353 0.279541 9 1 0 2.466751 1.658769 -1.490753 10 1 0 3.237435 1.482756 1.173393 11 6 0 -2.771645 1.133964 0.253677 12 6 0 -1.273259 1.471133 0.157935 13 6 0 -0.505624 0.351043 -0.466346 14 6 0 -1.111896 -0.828608 -0.844344 15 6 0 -2.344499 -1.337356 -0.175953 16 6 0 -2.975807 -0.299390 0.769255 17 1 0 -3.275247 1.851552 0.926848 18 1 0 -1.116930 2.401499 -0.421966 19 1 0 -3.088802 -1.639310 -0.942974 20 1 0 -2.535093 -0.394702 1.779371 21 1 0 0.670157 -1.843993 0.887352 22 1 0 3.191805 -0.983752 1.753168 23 1 0 3.811971 0.414249 -0.116400 24 1 0 1.501965 2.320402 -0.160883 25 1 0 -0.887326 1.680269 1.177725 26 1 0 -3.249933 1.250986 -0.737269 27 1 0 -4.055503 -0.508911 0.881275 28 1 0 -2.100055 -2.263753 0.384216 29 1 0 -0.770406 -1.390460 -1.707993 30 1 0 2.132405 -1.118205 -1.710506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7739166 0.6442328 0.5684121 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 414.6996800087 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.001153 -0.002363 0.006815 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.875554251783E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-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 -0.000875853 0.000317981 -0.000790066 2 6 0.007325832 -0.005355730 -0.002793993 3 6 -0.017905903 0.018123321 0.001961780 4 6 -0.017704909 -0.009761488 -0.006397751 5 6 0.000711535 0.002869503 0.007528029 6 6 0.001468548 -0.000991975 0.001138792 7 1 0.000013206 -0.000020328 -0.000244489 8 1 -0.000840580 0.000835236 0.000614118 9 1 0.000179158 0.001072703 -0.000356145 10 1 0.000319577 0.000311266 0.000151969 11 6 0.000204681 0.000271888 -0.000895947 12 6 -0.001612941 -0.001631363 -0.008558907 13 6 0.018845732 -0.001628411 0.007620502 14 6 0.008214599 0.004533068 -0.002573288 15 6 0.004853141 0.002390208 0.002164116 16 6 0.001348494 -0.000069718 -0.000182041 17 1 0.000109278 0.000110274 0.000266086 18 1 0.000405510 -0.000474521 0.000616632 19 1 -0.000090709 -0.000295727 -0.000102860 20 1 -0.000349436 0.000079551 0.000054977 21 1 -0.000979192 -0.001722807 0.000122492 22 1 -0.000179121 -0.000074631 0.000071131 23 1 0.000104637 -0.000210559 0.000008160 24 1 0.001159312 -0.000414152 -0.000244846 25 1 -0.001404435 0.000327381 0.000504355 26 1 -0.000424257 -0.000479046 0.000177086 27 1 -0.000106916 0.000117354 -0.000408592 28 1 -0.000248940 0.000279251 -0.000042893 29 1 -0.002863397 -0.005602148 -0.001736489 30 1 0.000323348 -0.002906381 0.002328081 ------------------------------------------------------------------- Cartesian Forces: Max 0.018845732 RMS 0.004666255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026434404 RMS 0.003747777 Search for a saddle point. Step number 20 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02240 -0.00117 0.00134 0.00269 0.00824 Eigenvalues --- 0.01128 0.01373 0.01761 0.01903 0.02537 Eigenvalues --- 0.02970 0.03065 0.03066 0.03153 0.03163 Eigenvalues --- 0.03263 0.03343 0.03390 0.03416 0.03474 Eigenvalues --- 0.03704 0.04058 0.04138 0.04570 0.04679 Eigenvalues --- 0.05329 0.05829 0.06143 0.06611 0.06686 Eigenvalues --- 0.06750 0.06830 0.06850 0.07164 0.07300 Eigenvalues --- 0.07381 0.07460 0.07539 0.08250 0.08526 Eigenvalues --- 0.08928 0.09471 0.09586 0.09632 0.09943 Eigenvalues --- 0.12152 0.13084 0.14190 0.15407 0.16171 Eigenvalues --- 0.16795 0.20595 0.23109 0.23948 0.24513 Eigenvalues --- 0.24772 0.24890 0.25187 0.25335 0.25401 Eigenvalues --- 0.25405 0.25437 0.25441 0.25463 0.25489 Eigenvalues --- 0.26118 0.26582 0.27062 0.27164 0.27476 Eigenvalues --- 0.27718 0.31275 0.31395 0.34326 0.34488 Eigenvalues --- 0.34521 0.34980 0.38277 0.39460 0.43194 Eigenvalues --- 0.43578 0.49834 0.54156 0.64473 Eigenvectors required to have negative eigenvalues: D73 A17 D26 D23 D19 1 0.22254 0.20957 0.20587 -0.19990 -0.19273 D75 A44 D21 D24 D28 1 0.19268 0.17802 -0.17575 -0.15103 0.14846 RFO step: Lambda0=1.282772005D-02 Lambda=-1.07005854D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12563496 RMS(Int)= 0.00620756 Iteration 2 RMS(Cart)= 0.00831113 RMS(Int)= 0.00076541 Iteration 3 RMS(Cart)= 0.00002303 RMS(Int)= 0.00076521 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96250 0.00006 0.00000 -0.00184 -0.00234 2.96017 R2 2.92798 -0.00025 0.00000 -0.00009 0.00018 2.92815 R3 2.09037 0.00019 0.00000 0.00153 0.00153 2.09191 R4 2.08432 0.00015 0.00000 -0.00060 -0.00060 2.08372 R5 2.81184 0.00376 0.00000 0.00902 0.00870 2.82054 R6 2.08040 -0.00001 0.00000 0.00274 0.00274 2.08315 R7 2.09294 -0.00018 0.00000 0.00011 0.00011 2.09305 R8 2.67245 -0.00138 0.00000 0.00400 0.00478 2.67723 R9 2.04840 0.00159 0.00000 -0.00616 -0.00616 2.04224 R10 2.81924 -0.00143 0.00000 -0.00673 -0.00680 2.81244 R11 2.66136 0.02643 0.00000 0.00651 0.00651 2.66787 R12 2.95928 -0.00100 0.00000 0.00134 0.00124 2.96053 R13 2.09178 0.00005 0.00000 0.00109 0.00109 2.09286 R14 2.08226 0.00031 0.00000 -0.00244 -0.00244 2.07982 R15 2.08552 0.00000 0.00000 -0.00150 -0.00150 2.08402 R16 2.09002 -0.00005 0.00000 0.00021 0.00021 2.09024 R17 2.90797 -0.00020 0.00000 0.00506 0.00456 2.91253 R18 2.90429 -0.00227 0.00000 -0.00290 -0.00253 2.90175 R19 2.08873 -0.00008 0.00000 0.00088 0.00088 2.08961 R20 2.09105 -0.00014 0.00000 -0.00256 -0.00256 2.08850 R21 2.82423 0.00318 0.00000 0.00884 0.00847 2.83271 R22 2.09266 -0.00017 0.00000 0.00249 0.00249 2.09515 R23 2.09807 0.00013 0.00000 -0.00516 -0.00516 2.09291 R24 2.60620 0.00342 0.00000 0.00903 0.00924 2.61543 R25 2.81872 0.00290 0.00000 0.00169 0.00192 2.82065 R26 2.05119 0.00157 0.00000 -0.00236 -0.00236 2.04883 R27 2.90879 -0.00055 0.00000 -0.00439 -0.00430 2.90449 R28 2.09878 -0.00005 0.00000 -0.00236 -0.00236 2.09641 R29 2.09730 -0.00014 0.00000 0.00296 0.00296 2.10026 R30 2.09039 0.00011 0.00000 0.00541 0.00541 2.09580 R31 2.08914 -0.00008 0.00000 -0.00350 -0.00350 2.08564 A1 2.03131 -0.00299 0.00000 -0.00981 -0.01173 2.01958 A2 1.87469 0.00088 0.00000 0.00404 0.00379 1.87848 A3 1.90127 0.00092 0.00000 0.00059 0.00198 1.90325 A4 1.88697 0.00153 0.00000 -0.00139 -0.00039 1.88658 A5 1.89764 0.00026 0.00000 0.00702 0.00716 1.90480 A6 1.86518 -0.00043 0.00000 0.00013 -0.00015 1.86503 A7 1.82944 -0.00176 0.00000 0.01924 0.01584 1.84529 A8 1.95229 -0.00037 0.00000 -0.01015 -0.00912 1.94317 A9 1.88622 0.00150 0.00000 0.00775 0.00858 1.89480 A10 1.96626 0.00037 0.00000 -0.02144 -0.01992 1.94634 A11 1.97095 0.00083 0.00000 0.00460 0.00483 1.97578 A12 1.85909 -0.00049 0.00000 0.00078 0.00033 1.85942 A13 1.97185 0.00215 0.00000 -0.00933 -0.01185 1.96000 A14 2.01866 0.00092 0.00000 0.01590 0.01623 2.03489 A15 2.06243 0.00049 0.00000 0.02110 0.02193 2.08436 A16 1.95716 -0.00583 0.00000 0.00835 0.00717 1.96433 A17 1.94313 0.01940 0.00000 -0.01365 -0.01292 1.93021 A18 2.27780 -0.01307 0.00000 0.00427 0.00458 2.28238 A19 1.85907 0.00068 0.00000 -0.01715 -0.01940 1.83967 A20 1.95207 0.00118 0.00000 -0.00391 -0.00390 1.94817 A21 1.95590 -0.00195 0.00000 0.00660 0.00781 1.96371 A22 1.90242 -0.00079 0.00000 -0.00558 -0.00517 1.89725 A23 1.93400 0.00095 0.00000 0.01868 0.01942 1.95342 A24 1.86086 -0.00004 0.00000 0.00163 0.00133 1.86220 A25 2.01619 0.00272 0.00000 -0.00853 -0.00985 2.00634 A26 1.89567 -0.00001 0.00000 0.00754 0.00753 1.90320 A27 1.89677 -0.00149 0.00000 -0.00281 -0.00205 1.89473 A28 1.90440 -0.00117 0.00000 0.00311 0.00431 1.90871 A29 1.88548 -0.00070 0.00000 -0.00112 -0.00157 1.88390 A30 1.85915 0.00051 0.00000 0.00254 0.00236 1.86151 A31 1.93325 0.00033 0.00000 0.00239 0.00036 1.93361 A32 1.91696 0.00032 0.00000 0.00083 0.00184 1.91880 A33 1.91983 -0.00056 0.00000 -0.00230 -0.00216 1.91767 A34 1.91840 -0.00029 0.00000 -0.01406 -0.01356 1.90484 A35 1.91945 0.00003 0.00000 0.01093 0.01166 1.93112 A36 1.85440 0.00015 0.00000 0.00212 0.00185 1.85625 A37 1.94111 0.00367 0.00000 0.01026 0.00681 1.94792 A38 1.93277 -0.00173 0.00000 -0.00742 -0.00629 1.92648 A39 1.89927 0.00052 0.00000 0.00896 0.00949 1.90876 A40 1.91602 -0.00171 0.00000 -0.02700 -0.02607 1.88995 A41 1.92443 -0.00142 0.00000 0.01056 0.01153 1.93597 A42 1.84800 0.00050 0.00000 0.00476 0.00441 1.85242 A43 2.20690 -0.01729 0.00000 -0.00566 -0.00486 2.20203 A44 1.94394 0.02216 0.00000 -0.00435 -0.00374 1.94020 A45 2.12910 -0.00484 0.00000 0.00581 0.00306 2.13216 A46 2.13198 0.00058 0.00000 -0.01234 -0.01420 2.11778 A47 2.12061 0.00243 0.00000 0.00745 0.00811 2.12872 A48 2.02636 -0.00296 0.00000 0.00161 0.00212 2.02848 A49 1.96502 0.00193 0.00000 -0.01407 -0.01595 1.94907 A50 1.91459 -0.00037 0.00000 -0.00057 0.00023 1.91482 A51 1.90589 -0.00092 0.00000 0.00654 0.00678 1.91268 A52 1.90981 0.00030 0.00000 0.01592 0.01621 1.92602 A53 1.92119 -0.00130 0.00000 -0.01192 -0.01116 1.91003 A54 1.84340 0.00024 0.00000 0.00533 0.00512 1.84852 A55 1.94810 -0.00072 0.00000 0.00498 0.00346 1.95156 A56 1.91109 0.00021 0.00000 -0.01596 -0.01548 1.89561 A57 1.91823 0.00013 0.00000 0.01379 0.01384 1.93207 A58 1.91689 -0.00029 0.00000 -0.01664 -0.01677 1.90013 A59 1.91238 0.00083 0.00000 0.01417 0.01483 1.92721 A60 1.85484 -0.00012 0.00000 -0.00068 -0.00071 1.85413 D1 -0.22349 -0.00053 0.00000 -0.13329 -0.13390 -0.35739 D2 1.91239 -0.00143 0.00000 -0.15279 -0.15323 1.75917 D3 -2.32971 -0.00131 0.00000 -0.15285 -0.15279 -2.48250 D4 1.89339 0.00014 0.00000 -0.13853 -0.13931 1.75408 D5 -2.25392 -0.00075 0.00000 -0.15804 -0.15864 -2.41255 D6 -0.21283 -0.00064 0.00000 -0.15809 -0.15820 -0.37103 D7 -2.37555 0.00057 0.00000 -0.13594 -0.13645 -2.51200 D8 -0.23967 -0.00033 0.00000 -0.15544 -0.15577 -0.39544 D9 1.80141 -0.00021 0.00000 -0.15550 -0.15534 1.64608 D10 0.81328 0.00014 0.00000 0.05363 0.05210 0.86538 D11 2.95887 0.00052 0.00000 0.05759 0.05665 3.01552 D12 -1.30836 0.00031 0.00000 0.06314 0.06239 -1.24597 D13 -1.29707 -0.00017 0.00000 0.05608 0.05535 -1.24171 D14 0.84852 0.00020 0.00000 0.06004 0.05990 0.90842 D15 2.86447 0.00000 0.00000 0.06559 0.06564 2.93012 D16 2.96722 -0.00062 0.00000 0.05297 0.05195 3.01918 D17 -1.17037 -0.00024 0.00000 0.05693 0.05650 -1.11387 D18 0.84558 -0.00044 0.00000 0.06248 0.06224 0.90782 D19 -0.82379 -0.00324 0.00000 0.13084 0.13112 -0.69267 D20 1.62989 0.00145 0.00000 0.17418 0.17403 1.80392 D21 -2.95057 -0.00184 0.00000 0.14289 0.14339 -2.80718 D22 -0.49688 0.00285 0.00000 0.18623 0.18629 -0.31059 D23 1.22536 -0.00209 0.00000 0.15435 0.15407 1.37943 D24 -2.60414 0.00260 0.00000 0.19769 0.19698 -2.40716 D25 1.42422 0.00426 0.00000 0.00066 -0.00023 1.42399 D26 -1.29402 0.00705 0.00000 0.00137 0.00066 -1.29336 D27 -1.01085 -0.00077 0.00000 -0.04123 -0.04152 -1.05237 D28 2.55409 0.00202 0.00000 -0.04051 -0.04063 2.51346 D29 -0.69699 -0.00267 0.00000 -0.10735 -0.10705 -0.80404 D30 1.37987 -0.00255 0.00000 -0.12700 -0.12718 1.25269 D31 -2.81469 -0.00313 0.00000 -0.12305 -0.12278 -2.93747 D32 1.91718 0.00463 0.00000 -0.11349 -0.11341 1.80376 D33 -2.28915 0.00476 0.00000 -0.13315 -0.13355 -2.42269 D34 -0.20052 0.00417 0.00000 -0.12920 -0.12915 -0.32967 D35 2.78230 -0.00181 0.00000 0.06344 0.06304 2.84534 D36 -0.44504 -0.00148 0.00000 0.00849 0.00824 -0.43680 D37 0.16488 -0.00330 0.00000 0.06450 0.06475 0.22964 D38 -3.06245 -0.00298 0.00000 0.00955 0.00995 -3.05250 D39 -0.32175 0.00189 0.00000 0.06519 0.06459 -0.25716 D40 -2.46271 0.00087 0.00000 0.05891 0.05836 -2.40435 D41 1.80596 0.00127 0.00000 0.05487 0.05415 1.86010 D42 -2.43075 0.00052 0.00000 0.08284 0.08287 -2.34788 D43 1.71148 -0.00049 0.00000 0.07656 0.07663 1.78811 D44 -0.30304 -0.00010 0.00000 0.07252 0.07242 -0.23062 D45 1.80986 0.00050 0.00000 0.07337 0.07303 1.88289 D46 -0.33110 -0.00051 0.00000 0.06708 0.06680 -0.26430 D47 -2.34562 -0.00012 0.00000 0.06305 0.06259 -2.28303 D48 0.78119 0.00087 0.00000 -0.11792 -0.11792 0.66326 D49 2.91670 0.00002 0.00000 -0.15048 -0.15076 2.76593 D50 -1.34208 -0.00005 0.00000 -0.14364 -0.14343 -1.48551 D51 2.90360 0.00095 0.00000 -0.13344 -0.13346 2.77014 D52 -1.24408 0.00010 0.00000 -0.16600 -0.16630 -1.41038 D53 0.78033 0.00003 0.00000 -0.15917 -0.15896 0.62137 D54 -1.34447 0.00099 0.00000 -0.13172 -0.13141 -1.47588 D55 0.79104 0.00014 0.00000 -0.16428 -0.16425 0.62679 D56 2.81545 0.00007 0.00000 -0.15745 -0.15691 2.65854 D57 -1.06595 0.00098 0.00000 -0.01630 -0.01532 -1.08127 D58 1.06040 0.00028 0.00000 -0.04498 -0.04452 1.01588 D59 3.09170 0.00032 0.00000 -0.04713 -0.04656 3.04514 D60 3.09568 0.00055 0.00000 -0.00953 -0.00889 3.08678 D61 -1.06116 -0.00016 0.00000 -0.03821 -0.03810 -1.09926 D62 0.97014 -0.00011 0.00000 -0.04036 -0.04013 0.93001 D63 1.05993 0.00052 0.00000 -0.01026 -0.00990 1.05003 D64 -3.09691 -0.00018 0.00000 -0.03894 -0.03910 -3.13601 D65 -1.06561 -0.00014 0.00000 -0.04109 -0.04114 -1.10674 D66 3.01078 -0.00022 0.00000 0.09586 0.09634 3.10712 D67 -0.03665 -0.00168 0.00000 0.15674 0.15711 0.12046 D68 0.86561 0.00068 0.00000 0.11708 0.11757 0.98319 D69 -2.18182 -0.00078 0.00000 0.17795 0.17835 -2.00347 D70 -1.16387 0.00192 0.00000 0.12104 0.12101 -1.04286 D71 2.07188 0.00045 0.00000 0.18192 0.18178 2.25367 D72 2.74596 0.00345 0.00000 -0.01652 -0.01567 2.73029 D73 -0.49820 0.00390 0.00000 -0.05607 -0.05560 -0.55379 D74 -0.47695 0.00297 0.00000 -0.06925 -0.06835 -0.54530 D75 2.56209 0.00342 0.00000 -0.10880 -0.10828 2.45381 D76 0.17895 -0.00112 0.00000 -0.06847 -0.06815 0.11080 D77 2.31012 0.00032 0.00000 -0.05810 -0.05816 2.25196 D78 -1.96055 -0.00011 0.00000 -0.04837 -0.04804 -2.00860 D79 -2.86529 -0.00183 0.00000 -0.03131 -0.03080 -2.89609 D80 -0.73411 -0.00039 0.00000 -0.02094 -0.02082 -0.75493 D81 1.27840 -0.00083 0.00000 -0.01120 -0.01070 1.26770 D82 0.57632 0.00046 0.00000 0.10388 0.10386 0.68019 D83 -1.54667 0.00088 0.00000 0.13221 0.13236 -1.41431 D84 2.70524 0.00072 0.00000 0.13441 0.13447 2.83970 D85 -1.55755 -0.00059 0.00000 0.10279 0.10299 -1.45456 D86 2.60264 -0.00017 0.00000 0.13112 0.13149 2.73413 D87 0.57137 -0.00033 0.00000 0.13332 0.13359 0.70496 D88 2.70720 -0.00032 0.00000 0.09397 0.09391 2.80112 D89 0.58421 0.00009 0.00000 0.12230 0.12241 0.70662 D90 -1.44707 -0.00007 0.00000 0.12450 0.12451 -1.32255 Item Value Threshold Converged? Maximum Force 0.026434 0.000450 NO RMS Force 0.003748 0.000300 NO Maximum Displacement 0.560182 0.001800 NO RMS Displacement 0.125841 0.001200 NO Predicted change in Energy= 1.098557D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308897 -0.395799 -1.053599 2 6 0 -1.770621 -1.458451 -0.036346 3 6 0 -1.387796 -0.691332 1.185428 4 6 0 -0.764016 0.541610 0.872576 5 6 0 -1.745920 1.611257 0.545934 6 6 0 -2.769072 0.950232 -0.439248 7 1 0 -1.498602 -0.184136 -1.777510 8 1 0 -2.533880 -2.221529 0.187999 9 1 0 -2.291082 1.953800 1.447048 10 1 0 -3.001276 1.656772 -1.253548 11 6 0 2.803128 0.748752 -0.629945 12 6 0 1.399327 1.313353 -0.336672 13 6 0 0.554203 0.328932 0.414121 14 6 0 1.065268 -0.862917 0.897692 15 6 0 2.173273 -1.574468 0.194884 16 6 0 2.728394 -0.745768 -0.974491 17 1 0 3.259351 1.293727 -1.477056 18 1 0 1.474316 2.239732 0.267833 19 1 0 2.981443 -1.813463 0.916307 20 1 0 2.063003 -0.873731 -1.852481 21 1 0 -0.918657 -1.991930 -0.501452 22 1 0 -3.142374 -0.835571 -1.626116 23 1 0 -3.712720 0.781101 0.112469 24 1 0 -1.269362 2.501122 0.107368 25 1 0 0.914751 1.605481 -1.288747 26 1 0 3.464399 0.915548 0.239730 27 1 0 3.718606 -1.125710 -1.279818 28 1 0 1.805971 -2.551833 -0.186006 29 1 0 0.778128 -1.260243 1.864726 30 1 0 -2.068614 -0.744429 2.023042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566452 0.000000 3 C 2.439058 1.492567 0.000000 4 C 2.641125 2.416534 1.416730 0.000000 5 C 2.627493 3.124542 2.416427 1.488279 0.000000 6 C 1.549512 2.638368 2.691138 2.430659 1.566645 7 H 1.106990 2.174747 3.008077 2.844166 2.946692 8 H 2.219341 1.102354 2.156357 3.352015 3.929281 9 H 3.431351 3.756966 2.807328 2.157830 1.107495 10 H 2.175411 3.563804 3.750401 3.281664 2.194567 11 C 5.255691 5.113050 4.788869 3.876208 4.777075 12 C 4.145614 4.221571 3.755477 2.595751 3.280293 13 C 3.297996 2.966894 2.325341 1.411776 2.636721 14 C 3.925650 3.044562 2.475835 2.306427 3.761389 15 C 4.799773 3.952370 3.800306 3.683031 5.062821 16 C 5.050054 4.650717 4.648789 4.155229 5.280790 17 H 5.834312 5.911915 5.711852 4.719526 5.407962 18 H 4.796343 4.929370 4.198190 2.873927 3.292756 19 H 5.820481 4.859598 4.519055 4.424562 5.849260 20 H 4.469916 4.282162 4.601106 4.173866 5.141542 21 H 2.187525 1.107595 2.181103 2.886294 3.842439 22 H 1.102659 2.190217 3.317246 3.714387 3.557365 23 H 2.171526 2.968078 2.953738 3.054500 2.178382 24 H 3.289473 3.993761 3.371646 2.163471 1.100594 25 H 3.801622 4.262324 4.086394 2.936221 3.231913 26 H 6.059973 5.754782 5.198096 4.291831 5.265472 27 H 6.075750 5.638133 5.686956 5.244678 6.378511 28 H 4.725817 3.742980 3.942391 4.158704 5.521140 29 H 4.335159 3.185825 2.340157 2.570844 4.044198 30 H 3.105639 2.199933 1.080708 2.163202 2.799149 6 7 8 9 10 6 C 0.000000 7 H 2.166063 0.000000 8 H 3.241732 3.014299 0.000000 9 H 2.189460 3.949250 4.367783 0.000000 10 H 1.102815 2.433415 4.163861 2.808170 0.000000 11 C 5.579101 4.548854 6.162407 5.631786 5.908002 12 C 4.185442 3.566018 5.314207 4.148609 4.508204 13 C 3.486891 3.046391 4.011513 3.435517 4.145565 14 C 4.447143 3.767079 3.911951 4.415968 5.245326 15 C 5.585965 4.393863 4.751424 5.826411 6.270153 16 C 5.777978 4.339097 5.587556 6.192468 6.219259 17 H 6.126737 4.991239 6.977891 6.308200 6.275126 18 H 4.491003 4.347046 5.997904 3.956074 4.762915 19 H 6.522573 5.475597 5.578148 6.501806 7.248705 20 H 5.354719 3.628525 5.206866 6.151413 5.692898 21 H 3.476237 2.287527 1.771159 4.609663 4.268017 22 H 2.176489 1.774619 2.362659 4.236700 2.523982 23 H 1.106105 3.066924 3.226633 2.275385 1.771709 24 H 2.225573 3.288758 4.889677 1.771501 2.358929 25 H 3.836867 3.043993 5.359090 4.228862 3.916521 26 H 6.270436 5.468998 6.769289 5.971695 6.677143 27 H 6.863385 5.324802 6.515281 7.282550 7.273218 28 H 5.767115 4.365670 4.368442 6.305033 6.477779 29 H 4.772538 4.428023 3.834694 4.463695 5.702324 30 H 3.070080 3.883689 2.401183 2.767978 4.167933 11 12 13 14 15 11 C 0.000000 12 C 1.541246 0.000000 13 C 2.514754 1.499004 0.000000 14 C 2.819807 2.524164 1.384027 0.000000 15 C 2.544486 3.036619 2.508463 1.492622 0.000000 16 C 1.535542 2.532432 2.794697 2.506947 1.536991 17 H 1.105773 2.181868 3.438780 3.886456 3.493063 18 H 2.189696 1.108706 2.125833 3.192252 3.878400 19 H 2.997939 3.721563 3.276209 2.139068 1.109373 20 H 2.162136 2.742531 2.976636 2.925585 2.166770 21 H 4.623801 4.040433 2.897238 2.677356 3.196747 22 H 6.233091 5.187252 4.379876 4.906588 5.667284 23 H 6.558086 5.159268 4.301404 5.113564 6.340380 24 H 4.494397 2.954636 2.852700 4.170356 5.335713 25 H 2.175769 1.107519 2.158549 3.300933 3.727883 26 H 1.105185 2.180598 2.973848 3.058051 2.805208 27 H 2.184958 3.495369 3.872836 3.442501 2.182701 28 H 3.476387 3.889437 3.197794 2.139038 1.111409 29 H 3.789468 3.443173 2.163301 1.084192 2.198532 30 H 5.744719 4.672187 3.258818 3.331916 4.693052 16 17 18 19 20 16 C 0.000000 17 H 2.166571 0.000000 18 H 3.468327 2.669441 0.000000 19 H 2.186121 3.931928 4.372681 0.000000 20 H 1.109047 2.504010 3.812603 3.064770 0.000000 21 H 3.882997 5.403989 4.921898 4.153634 3.459183 22 H 5.907503 6.748200 5.861600 6.702337 5.210436 23 H 6.708260 7.169319 5.390462 7.224246 6.321271 24 H 5.262582 4.947468 2.760768 6.110595 5.131793 25 H 2.986039 2.372719 1.771533 4.563185 2.789762 26 H 2.185408 1.769865 2.390540 2.852806 3.089139 27 H 1.103675 2.470525 4.331081 2.416481 1.769875 28 H 2.175877 4.308997 4.824423 1.772574 2.378913 29 H 3.482726 4.883312 3.909548 2.461737 3.951952 30 H 5.656544 6.692680 4.953617 5.279277 5.666273 21 22 23 24 25 21 H 0.000000 22 H 2.747171 0.000000 23 H 3.984142 2.441639 0.000000 24 H 4.547656 4.200793 2.988058 0.000000 25 H 4.113707 4.746874 4.904742 2.742565 0.000000 26 H 5.311681 7.085001 7.179505 4.994002 3.051713 27 H 4.781255 6.875837 7.797371 6.321235 3.914215 28 H 2.799392 5.431905 6.453951 5.922508 4.392444 29 H 3.002207 5.266560 5.234998 4.629080 4.263265 30 H 3.041666 3.804947 2.946288 3.852559 5.038897 26 27 28 29 30 26 H 0.000000 27 H 2.557417 0.000000 28 H 3.867087 2.624580 0.000000 29 H 3.819781 4.307281 2.632522 0.000000 30 H 6.045655 6.674292 4.812381 2.897424 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.171730 -0.469180 1.277616 2 6 0 1.588152 -1.594543 0.357415 3 6 0 1.380752 -0.958957 -0.977041 4 6 0 0.880892 0.362434 -0.871267 5 6 0 1.952904 1.357937 -0.597878 6 6 0 2.823414 0.729395 0.542965 7 1 0 1.342426 -0.081306 1.899899 8 1 0 2.273489 -2.455560 0.293028 9 1 0 2.594713 1.520702 -1.485647 10 1 0 3.077277 1.508795 1.280725 11 6 0 -2.735294 1.134335 0.291643 12 6 0 -1.259476 1.506703 0.049274 13 6 0 -0.481590 0.349829 -0.501680 14 6 0 -1.089943 -0.835644 -0.875967 15 6 0 -2.317739 -1.329816 -0.185872 16 6 0 -2.854968 -0.301604 0.822348 17 1 0 -3.184362 1.830236 1.024306 18 1 0 -1.186555 2.348405 -0.668674 19 1 0 -3.095764 -1.576273 -0.937300 20 1 0 -2.271019 -0.381540 1.761815 21 1 0 0.650859 -1.970956 0.811904 22 1 0 2.908053 -0.914093 1.967354 23 1 0 3.777756 0.392221 0.096857 24 1 0 1.551243 2.342318 -0.313328 25 1 0 -0.812144 1.869432 0.995276 26 1 0 -3.311324 1.253220 -0.644032 27 1 0 -3.900735 -0.533276 1.088425 28 1 0 -2.091214 -2.281501 0.341587 29 1 0 -0.783346 -1.384174 -1.759475 30 1 0 2.107644 -1.191993 -1.742058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7202763 0.6661155 0.5899672 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 416.1145193760 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.006726 0.004726 0.001399 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.896489191043E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000887870 0.000088508 -0.000464640 2 6 0.006566672 -0.005132284 -0.002138701 3 6 -0.015456165 0.015026482 -0.000783146 4 6 -0.010069285 -0.011375916 -0.004479254 5 6 0.000787042 0.002820447 0.006939795 6 6 0.000742601 -0.001117383 0.001266165 7 1 -0.000047445 -0.000198099 -0.000188653 8 1 -0.000355772 0.000560392 0.000365371 9 1 0.000488187 0.001524174 -0.000167107 10 1 0.000562623 0.000107113 -0.000004568 11 6 -0.000769418 0.000551610 -0.001370912 12 6 -0.002442429 -0.003956301 -0.006581260 13 6 0.015425712 0.001388578 0.011132590 14 6 0.008065419 0.006894160 -0.003196115 15 6 0.003427666 0.001890174 0.001597058 16 6 -0.000220389 -0.000491303 -0.002017285 17 1 0.000109647 0.001082829 0.000770102 18 1 0.000381295 0.000082744 -0.000355542 19 1 0.000558596 -0.000199642 -0.000562507 20 1 0.000572257 -0.000336603 -0.000506930 21 1 -0.001701507 -0.000827430 -0.000032615 22 1 -0.000279659 0.000109875 0.000163754 23 1 0.000003990 0.000014056 -0.000189002 24 1 0.000329428 -0.000350080 -0.001194557 25 1 -0.001335217 -0.000208875 0.000283394 26 1 -0.000116750 -0.001182067 0.000319886 27 1 0.000368606 0.000297743 0.000695229 28 1 -0.000247057 0.000509545 0.001187259 29 1 -0.004342713 -0.005690067 -0.002138347 30 1 -0.000118064 -0.001882382 0.001650540 ------------------------------------------------------------------- Cartesian Forces: Max 0.015456165 RMS 0.004093671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018293375 RMS 0.003102695 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 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 --- -0.01464 0.00039 0.00191 0.00270 0.00827 Eigenvalues --- 0.01148 0.01344 0.01751 0.01919 0.02517 Eigenvalues --- 0.02973 0.03065 0.03067 0.03153 0.03164 Eigenvalues --- 0.03266 0.03341 0.03390 0.03418 0.03470 Eigenvalues --- 0.03714 0.04055 0.04124 0.04579 0.04679 Eigenvalues --- 0.05267 0.05826 0.06127 0.06612 0.06667 Eigenvalues --- 0.06754 0.06823 0.06854 0.07176 0.07302 Eigenvalues --- 0.07381 0.07458 0.07543 0.08292 0.08581 Eigenvalues --- 0.08913 0.09477 0.09586 0.09641 0.09900 Eigenvalues --- 0.12119 0.13116 0.14298 0.15441 0.16187 Eigenvalues --- 0.16833 0.20701 0.22969 0.23958 0.24511 Eigenvalues --- 0.24777 0.24884 0.25183 0.25329 0.25400 Eigenvalues --- 0.25405 0.25436 0.25441 0.25462 0.25486 Eigenvalues --- 0.26109 0.26578 0.27073 0.27175 0.27477 Eigenvalues --- 0.27729 0.31297 0.31407 0.34329 0.34490 Eigenvalues --- 0.34532 0.34987 0.38287 0.39511 0.43143 Eigenvalues --- 0.43603 0.49853 0.54156 0.64491 Eigenvectors required to have negative eigenvalues: D73 D26 A17 D80 D81 1 0.23946 0.21711 0.19464 -0.18648 -0.18629 D79 D28 D75 A44 D72 1 -0.18418 0.18251 0.16885 0.16363 0.16266 RFO step: Lambda0=1.157741002D-02 Lambda=-8.80625489D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06918020 RMS(Int)= 0.00282642 Iteration 2 RMS(Cart)= 0.00410310 RMS(Int)= 0.00043126 Iteration 3 RMS(Cart)= 0.00000883 RMS(Int)= 0.00043121 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96017 -0.00026 0.00000 -0.00418 -0.00419 2.95598 R2 2.92815 -0.00039 0.00000 -0.00151 -0.00170 2.92645 R3 2.09191 0.00005 0.00000 0.00037 0.00037 2.09228 R4 2.08372 0.00008 0.00000 -0.00039 -0.00039 2.08333 R5 2.82054 0.00334 0.00000 0.00927 0.00948 2.83002 R6 2.08315 -0.00007 0.00000 0.00215 0.00215 2.08530 R7 2.09305 -0.00090 0.00000 -0.00405 -0.00405 2.08900 R8 2.67723 -0.00142 0.00000 0.02598 0.02612 2.70335 R9 2.04224 0.00145 0.00000 -0.00058 -0.00058 2.04167 R10 2.81244 -0.00025 0.00000 -0.00495 -0.00488 2.80756 R11 2.66787 0.01829 0.00000 -0.01739 -0.01739 2.65049 R12 2.96053 -0.00042 0.00000 -0.00468 -0.00487 2.95566 R13 2.09286 0.00010 0.00000 -0.00214 -0.00214 2.09072 R14 2.07982 0.00034 0.00000 0.00388 0.00388 2.08370 R15 2.08402 -0.00005 0.00000 -0.00004 -0.00004 2.08398 R16 2.09024 -0.00010 0.00000 0.00053 0.00053 2.09077 R17 2.91253 -0.00078 0.00000 -0.00418 -0.00384 2.90869 R18 2.90175 -0.00154 0.00000 0.00237 0.00244 2.90420 R19 2.08961 -0.00001 0.00000 0.00015 0.00015 2.08976 R20 2.08850 0.00000 0.00000 0.00130 0.00130 2.08979 R21 2.83271 0.00048 0.00000 -0.01188 -0.01153 2.82117 R22 2.09515 -0.00010 0.00000 0.00138 0.00138 2.09653 R23 2.09291 0.00029 0.00000 0.00124 0.00124 2.09414 R24 2.61543 0.00026 0.00000 0.03556 0.03558 2.65102 R25 2.82065 0.00241 0.00000 0.00537 0.00497 2.82562 R26 2.04883 0.00133 0.00000 0.00030 0.00030 2.04912 R27 2.90449 -0.00021 0.00000 0.00771 0.00733 2.91182 R28 2.09641 0.00008 0.00000 -0.00292 -0.00292 2.09349 R29 2.10026 -0.00077 0.00000 0.00230 0.00230 2.10256 R30 2.09580 0.00010 0.00000 -0.00074 -0.00074 2.09506 R31 2.08564 0.00004 0.00000 0.00090 0.00090 2.08654 A1 2.01958 -0.00270 0.00000 -0.01651 -0.01680 2.00278 A2 1.87848 0.00065 0.00000 0.00037 0.00050 1.87898 A3 1.90325 0.00101 0.00000 0.01139 0.01142 1.91467 A4 1.88658 0.00146 0.00000 0.00584 0.00570 1.89228 A5 1.90480 0.00012 0.00000 0.00054 0.00087 1.90568 A6 1.86503 -0.00038 0.00000 -0.00070 -0.00077 1.86426 A7 1.84529 -0.00174 0.00000 0.00311 0.00315 1.84844 A8 1.94317 -0.00026 0.00000 -0.00272 -0.00266 1.94052 A9 1.89480 0.00112 0.00000 0.01153 0.01138 1.90618 A10 1.94634 0.00032 0.00000 -0.00918 -0.00942 1.93692 A11 1.97578 0.00110 0.00000 0.00485 0.00497 1.98074 A12 1.85942 -0.00050 0.00000 -0.00695 -0.00692 1.85250 A13 1.96000 0.00295 0.00000 0.00269 0.00166 1.96166 A14 2.03489 -0.00001 0.00000 0.03042 0.02807 2.06296 A15 2.08436 -0.00017 0.00000 0.03358 0.03130 2.11567 A16 1.96433 -0.00588 0.00000 0.02039 0.01994 1.98427 A17 1.93021 0.01780 0.00000 -0.02935 -0.02936 1.90085 A18 2.28238 -0.01179 0.00000 0.02139 0.02146 2.30384 A19 1.83967 0.00061 0.00000 -0.00513 -0.00598 1.83369 A20 1.94817 0.00126 0.00000 0.01364 0.01383 1.96200 A21 1.96371 -0.00139 0.00000 -0.01173 -0.01144 1.95227 A22 1.89725 -0.00075 0.00000 0.00583 0.00621 1.90346 A23 1.95342 0.00033 0.00000 0.00029 0.00028 1.95369 A24 1.86220 -0.00004 0.00000 -0.00199 -0.00207 1.86012 A25 2.00634 0.00268 0.00000 0.00230 0.00106 2.00739 A26 1.90320 -0.00018 0.00000 0.00134 0.00167 1.90487 A27 1.89473 -0.00142 0.00000 -0.00387 -0.00347 1.89126 A28 1.90871 -0.00107 0.00000 0.00083 0.00117 1.90988 A29 1.88390 -0.00066 0.00000 -0.00190 -0.00150 1.88241 A30 1.86151 0.00051 0.00000 0.00117 0.00099 1.86249 A31 1.93361 0.00024 0.00000 0.01401 0.01304 1.94665 A32 1.91880 0.00015 0.00000 -0.00420 -0.00400 1.91480 A33 1.91767 -0.00040 0.00000 -0.00380 -0.00344 1.91423 A34 1.90484 0.00017 0.00000 0.00174 0.00201 1.90685 A35 1.93112 -0.00021 0.00000 -0.00951 -0.00920 1.92192 A36 1.85625 0.00005 0.00000 0.00116 0.00100 1.85725 A37 1.94792 0.00350 0.00000 -0.00323 -0.00338 1.94454 A38 1.92648 -0.00138 0.00000 -0.00420 -0.00388 1.92259 A39 1.90876 0.00001 0.00000 0.01071 0.01049 1.91925 A40 1.88995 -0.00149 0.00000 0.00162 0.00164 1.89160 A41 1.93597 -0.00123 0.00000 -0.00247 -0.00241 1.93356 A42 1.85242 0.00039 0.00000 -0.00260 -0.00261 1.84981 A43 2.20203 -0.01423 0.00000 0.02985 0.02985 2.23188 A44 1.94020 0.01825 0.00000 -0.02929 -0.02949 1.91071 A45 2.13216 -0.00393 0.00000 0.00535 0.00453 2.13669 A46 2.11778 0.00108 0.00000 -0.02427 -0.02538 2.09240 A47 2.12872 0.00136 0.00000 0.02708 0.02742 2.15614 A48 2.02848 -0.00232 0.00000 -0.00632 -0.00602 2.02246 A49 1.94907 0.00143 0.00000 0.02058 0.01870 1.96777 A50 1.91482 0.00000 0.00000 0.01084 0.01102 1.92585 A51 1.91268 -0.00100 0.00000 -0.02087 -0.02000 1.89267 A52 1.92602 0.00004 0.00000 -0.00029 -0.00007 1.92595 A53 1.91003 -0.00059 0.00000 -0.00916 -0.00855 1.90148 A54 1.84852 0.00003 0.00000 -0.00272 -0.00292 1.84560 A55 1.95156 -0.00164 0.00000 0.01306 0.01174 1.96331 A56 1.89561 0.00064 0.00000 0.00199 0.00210 1.89771 A57 1.93207 0.00026 0.00000 -0.01002 -0.00936 1.92271 A58 1.90013 0.00019 0.00000 -0.00025 0.00011 1.90024 A59 1.92721 0.00088 0.00000 -0.00576 -0.00537 1.92184 A60 1.85413 -0.00026 0.00000 0.00061 0.00041 1.85454 D1 -0.35739 -0.00031 0.00000 -0.02299 -0.02254 -0.37992 D2 1.75917 -0.00116 0.00000 -0.03371 -0.03349 1.72568 D3 -2.48250 -0.00123 0.00000 -0.03672 -0.03654 -2.51904 D4 1.75408 0.00028 0.00000 -0.02605 -0.02582 1.72826 D5 -2.41255 -0.00056 0.00000 -0.03678 -0.03677 -2.44932 D6 -0.37103 -0.00064 0.00000 -0.03979 -0.03982 -0.41086 D7 -2.51200 0.00070 0.00000 -0.02079 -0.02049 -2.53249 D8 -0.39544 -0.00015 0.00000 -0.03152 -0.03144 -0.42688 D9 1.64608 -0.00022 0.00000 -0.03453 -0.03450 1.61158 D10 0.86538 -0.00002 0.00000 0.06715 0.06716 0.93254 D11 3.01552 0.00035 0.00000 0.07094 0.07078 3.08630 D12 -1.24597 0.00008 0.00000 0.07094 0.07096 -1.17501 D13 -1.24171 -0.00016 0.00000 0.07326 0.07340 -1.16831 D14 0.90842 0.00021 0.00000 0.07705 0.07702 0.98545 D15 2.93012 -0.00006 0.00000 0.07705 0.07720 3.00732 D16 3.01918 -0.00056 0.00000 0.07063 0.07073 3.08991 D17 -1.11387 -0.00019 0.00000 0.07442 0.07435 -1.03952 D18 0.90782 -0.00046 0.00000 0.07441 0.07453 0.98235 D19 -0.69267 -0.00292 0.00000 0.01928 0.01927 -0.67340 D20 1.80392 0.00085 0.00000 0.12278 0.12293 1.92685 D21 -2.80718 -0.00169 0.00000 0.02583 0.02584 -2.78134 D22 -0.31059 0.00208 0.00000 0.12933 0.12950 -0.18109 D23 1.37943 -0.00206 0.00000 0.03807 0.03811 1.41754 D24 -2.40716 0.00171 0.00000 0.14157 0.14177 -2.26539 D25 1.42399 0.00298 0.00000 -0.03532 -0.03543 1.38857 D26 -1.29336 0.00610 0.00000 -0.06417 -0.06395 -1.35730 D27 -1.05237 -0.00102 0.00000 -0.14032 -0.14084 -1.19322 D28 2.51346 0.00210 0.00000 -0.16917 -0.16936 2.34410 D29 -0.80404 -0.00147 0.00000 0.06095 0.06043 -0.74361 D30 1.25269 -0.00134 0.00000 0.07197 0.07152 1.32421 D31 -2.93747 -0.00146 0.00000 0.07089 0.07056 -2.86691 D32 1.80376 0.00442 0.00000 0.08128 0.08131 1.88507 D33 -2.42269 0.00455 0.00000 0.09230 0.09240 -2.33029 D34 -0.32967 0.00443 0.00000 0.09122 0.09144 -0.23823 D35 2.84534 -0.00278 0.00000 -0.03012 -0.03021 2.81513 D36 -0.43680 -0.00200 0.00000 0.01659 0.01632 -0.42048 D37 0.22964 -0.00327 0.00000 -0.06140 -0.06114 0.16850 D38 -3.05250 -0.00248 0.00000 -0.01469 -0.01460 -3.06711 D39 -0.25716 0.00185 0.00000 -0.07654 -0.07662 -0.33377 D40 -2.40435 0.00099 0.00000 -0.08061 -0.08051 -2.48486 D41 1.86010 0.00132 0.00000 -0.08141 -0.08148 1.77862 D42 -2.34788 0.00042 0.00000 -0.09271 -0.09275 -2.44063 D43 1.78811 -0.00044 0.00000 -0.09679 -0.09664 1.69147 D44 -0.23062 -0.00012 0.00000 -0.09758 -0.09762 -0.32824 D45 1.88289 0.00074 0.00000 -0.09411 -0.09429 1.78860 D46 -0.26430 -0.00012 0.00000 -0.09819 -0.09819 -0.36249 D47 -2.28303 0.00020 0.00000 -0.09898 -0.09916 -2.38219 D48 0.66326 0.00095 0.00000 0.01901 0.01891 0.68218 D49 2.76593 0.00046 0.00000 0.01607 0.01614 2.78208 D50 -1.48551 0.00014 0.00000 0.01681 0.01690 -1.46860 D51 2.77014 0.00142 0.00000 0.02750 0.02728 2.79742 D52 -1.41038 0.00092 0.00000 0.02455 0.02451 -1.38586 D53 0.62137 0.00061 0.00000 0.02529 0.02527 0.64664 D54 -1.47588 0.00133 0.00000 0.02421 0.02416 -1.45172 D55 0.62679 0.00084 0.00000 0.02127 0.02139 0.64818 D56 2.65854 0.00052 0.00000 0.02201 0.02215 2.68069 D57 -1.08127 0.00100 0.00000 0.04092 0.04093 -1.04033 D58 1.01588 0.00064 0.00000 0.05004 0.04988 1.06576 D59 3.04514 0.00084 0.00000 0.04632 0.04636 3.09150 D60 3.08678 0.00055 0.00000 0.03611 0.03621 3.12299 D61 -1.09926 0.00019 0.00000 0.04523 0.04516 -1.05410 D62 0.93001 0.00039 0.00000 0.04151 0.04163 0.97164 D63 1.05003 0.00051 0.00000 0.03916 0.03910 1.08913 D64 -3.13601 0.00014 0.00000 0.04828 0.04805 -3.08796 D65 -1.10674 0.00035 0.00000 0.04455 0.04452 -1.06222 D66 3.10712 0.00067 0.00000 0.03880 0.03961 -3.13646 D67 0.12046 -0.00168 0.00000 -0.01047 -0.01029 0.11017 D68 0.98319 0.00118 0.00000 0.04500 0.04548 1.02867 D69 -2.00347 -0.00117 0.00000 -0.00428 -0.00441 -2.00788 D70 -1.04286 0.00226 0.00000 0.04854 0.04900 -0.99387 D71 2.25367 -0.00009 0.00000 -0.00073 -0.00090 2.25277 D72 2.73029 0.00307 0.00000 -0.09793 -0.09657 2.63371 D73 -0.55379 0.00392 0.00000 -0.12874 -0.12822 -0.68201 D74 -0.54530 0.00275 0.00000 -0.05094 -0.05048 -0.59577 D75 2.45381 0.00360 0.00000 -0.08175 -0.08212 2.37169 D76 0.11080 -0.00119 0.00000 0.10331 0.10329 0.21409 D77 2.25196 -0.00017 0.00000 0.12456 0.12439 2.37635 D78 -2.00860 -0.00071 0.00000 0.11555 0.11563 -1.89297 D79 -2.89609 -0.00226 0.00000 0.12970 0.12979 -2.76630 D80 -0.75493 -0.00124 0.00000 0.15095 0.15089 -0.60404 D81 1.26770 -0.00178 0.00000 0.14194 0.14213 1.40983 D82 0.68019 0.00041 0.00000 -0.10297 -0.10349 0.57670 D83 -1.41431 0.00051 0.00000 -0.11345 -0.11363 -1.52794 D84 2.83970 0.00022 0.00000 -0.11079 -0.11117 2.72854 D85 -1.45456 -0.00061 0.00000 -0.13083 -0.13094 -1.58550 D86 2.73413 -0.00050 0.00000 -0.14132 -0.14108 2.59305 D87 0.70496 -0.00079 0.00000 -0.13865 -0.13862 0.56634 D88 2.80112 -0.00032 0.00000 -0.12200 -0.12240 2.67872 D89 0.70662 -0.00021 0.00000 -0.13249 -0.13254 0.57408 D90 -1.32255 -0.00050 0.00000 -0.12982 -0.13008 -1.45263 Item Value Threshold Converged? Maximum Force 0.018293 0.000450 NO RMS Force 0.003103 0.000300 NO Maximum Displacement 0.326764 0.001800 NO RMS Displacement 0.070029 0.001200 NO Predicted change in Energy= 3.254571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319342 -0.387410 -1.070783 2 6 0 -1.736067 -1.450729 -0.082870 3 6 0 -1.336994 -0.693778 1.146163 4 6 0 -0.761819 0.579589 0.839265 5 6 0 -1.766061 1.626815 0.519724 6 6 0 -2.813666 0.918109 -0.400365 7 1 0 -1.522532 -0.128909 -1.794754 8 1 0 -2.484328 -2.225779 0.156078 9 1 0 -2.278437 2.009437 1.422556 10 1 0 -3.150716 1.620316 -1.181043 11 6 0 2.818000 0.738599 -0.614890 12 6 0 1.424255 1.335992 -0.350744 13 6 0 0.563133 0.390671 0.419702 14 6 0 1.051007 -0.817064 0.940627 15 6 0 2.100157 -1.579587 0.196567 16 6 0 2.736230 -0.760549 -0.943112 17 1 0 3.298315 1.270616 -1.457012 18 1 0 1.515499 2.277642 0.228749 19 1 0 2.881473 -1.940450 0.894134 20 1 0 2.128626 -0.891372 -1.861167 21 1 0 -0.893997 -1.976197 -0.569520 22 1 0 -3.144920 -0.832108 -1.650494 23 1 0 -3.700274 0.678920 0.216729 24 1 0 -1.306719 2.498833 0.025335 25 1 0 0.943452 1.613274 -1.309906 26 1 0 3.465593 0.900154 0.266855 27 1 0 3.740695 -1.153944 -1.178568 28 1 0 1.633055 -2.493676 -0.232617 29 1 0 0.828460 -1.171356 1.941008 30 1 0 -1.911403 -0.845954 2.048476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564235 0.000000 3 C 2.444119 1.497584 0.000000 4 C 2.647498 2.433450 1.430550 0.000000 5 C 2.625440 3.136128 2.441654 1.485695 0.000000 6 C 1.548611 2.621720 2.677777 2.421023 1.564068 7 H 1.107187 2.173328 3.000416 2.831732 2.915250 8 H 2.216306 1.103492 2.154919 3.362123 3.935814 9 H 3.458799 3.812246 2.875774 2.164445 1.106361 10 H 2.175845 3.555071 3.749734 3.297208 2.193153 11 C 5.279017 5.080918 4.734658 3.867164 4.805195 12 C 4.183668 4.221990 3.739678 2.601382 3.319700 13 C 3.337006 2.988252 2.305267 1.402577 2.638788 14 C 3.948370 3.035928 2.399999 2.290689 3.753076 15 C 4.749677 3.848545 3.674288 3.642253 5.033198 16 C 5.070931 4.606279 4.578284 4.148396 5.301889 17 H 5.869948 5.885490 5.667579 4.715411 5.448144 18 H 4.847400 4.956868 4.219917 2.905562 3.358106 19 H 5.772461 4.745107 4.406038 4.430258 5.870701 20 H 4.545669 4.290813 4.592777 4.220276 5.213300 21 H 2.192514 1.105453 2.187331 2.921333 3.863761 22 H 1.102453 2.196590 3.333021 3.724373 3.557725 23 H 2.168345 2.912607 2.886736 3.005318 2.175200 24 H 3.249196 3.974303 3.383775 2.154737 1.102647 25 H 3.834806 4.251300 4.068808 2.931789 3.269432 26 H 6.075571 5.718935 5.136014 4.278017 5.287928 27 H 6.109275 5.593171 5.603486 5.229668 6.398530 28 H 4.556349 3.530035 3.736557 4.040954 5.394298 29 H 4.426524 3.278861 2.355642 2.609336 4.072020 30 H 3.179065 2.222416 1.080404 2.194518 2.910807 6 7 8 9 10 6 C 0.000000 7 H 2.169699 0.000000 8 H 3.209692 3.021203 0.000000 9 H 2.191007 3.936369 4.425315 0.000000 10 H 1.102794 2.467268 4.126065 2.773268 0.000000 11 C 5.638609 4.580925 6.123449 5.633817 6.059994 12 C 4.258763 3.593696 5.312260 4.160294 4.658389 13 C 3.514751 3.086062 4.025211 3.420620 4.226947 14 C 4.443511 3.818243 3.885691 4.393923 5.300640 15 C 5.544409 4.381062 4.629979 5.792773 6.301496 16 C 5.823557 4.388772 5.532572 6.198072 6.354625 17 H 6.212655 5.031233 6.947360 6.319647 6.464399 18 H 4.581025 4.372149 6.023679 3.986359 4.918653 19 H 6.502438 5.468735 5.423833 6.519625 7.305663 20 H 5.462089 3.730512 5.208577 6.214478 5.885796 21 H 3.477176 2.304068 1.765768 4.665868 4.289714 22 H 2.176192 1.774104 2.375375 4.274203 2.496958 23 H 1.106386 3.072656 3.149521 2.290396 1.772570 24 H 2.225039 3.203798 4.870915 1.770868 2.372227 25 H 3.927653 3.057998 5.351366 4.243096 4.096201 26 H 6.314634 5.494597 6.722001 5.963224 6.811063 27 H 6.917995 5.397402 6.456085 7.280301 7.428868 28 H 5.607294 4.241477 4.144358 6.190105 6.380353 29 H 4.807595 4.535392 3.907985 4.476499 5.777064 30 H 3.150051 3.928841 2.411085 2.946141 4.248314 11 12 13 14 15 11 C 0.000000 12 C 1.539214 0.000000 13 C 2.505168 1.492900 0.000000 14 C 2.821699 2.538228 1.402857 0.000000 15 C 2.558857 3.042531 2.508814 1.495253 0.000000 16 C 1.536835 2.543160 2.811570 2.528170 1.540871 17 H 1.105854 2.177201 3.431849 3.893260 3.506218 18 H 2.185610 1.109434 2.122293 3.209319 3.901420 19 H 3.075465 3.795824 3.321733 2.148200 1.107826 20 H 2.164543 2.781846 3.049060 3.002805 2.169959 21 H 4.599033 4.048796 2.950229 2.721613 3.115950 22 H 6.252681 5.221816 4.419339 4.931526 5.610810 23 H 6.571382 5.197554 4.277958 5.033555 6.224649 24 H 4.530080 2.991964 2.845385 4.170348 5.316919 25 H 2.182209 1.108174 2.151963 3.314063 3.715076 26 H 1.105871 2.176797 2.950798 3.038590 2.831691 27 H 2.179637 3.500139 3.877784 3.440770 2.182552 28 H 3.463788 3.837174 3.144791 2.127513 1.112628 29 H 3.760162 3.448752 2.196519 1.084349 2.197030 30 H 5.654342 4.652285 3.210214 3.162916 4.478883 16 17 18 19 20 16 C 0.000000 17 H 2.169255 0.000000 18 H 3.477650 2.652230 0.000000 19 H 2.188318 4.001574 4.483405 0.000000 20 H 1.108657 2.491125 3.845299 3.042865 0.000000 21 H 3.846547 5.376330 4.953590 4.049412 3.461423 22 H 5.923972 6.780425 5.909451 6.634830 5.278086 23 H 6.696708 7.220233 5.455304 7.116135 6.384321 24 H 5.282698 4.991213 2.838171 6.164657 5.182082 25 H 2.997270 2.384206 1.770899 4.608978 2.825204 26 H 2.180350 1.771141 2.387843 2.967104 3.086344 27 H 1.104151 2.480267 4.325254 2.377593 1.770213 28 H 2.173828 4.294430 4.795013 1.770360 2.337764 29 H 3.482313 4.859008 3.911450 2.429468 4.028072 30 H 5.527874 6.626423 4.981156 5.049959 5.622207 21 22 23 24 25 21 H 0.000000 22 H 2.746653 0.000000 23 H 3.942465 2.465390 0.000000 24 H 4.533220 4.157229 3.012942 0.000000 25 H 4.099841 4.776053 4.976728 2.762309 0.000000 26 H 5.289513 7.097594 7.169457 5.038756 3.058743 27 H 4.746305 6.909269 7.789369 6.345751 3.936917 28 H 2.601400 5.253592 6.221871 5.799478 4.301528 29 H 3.149187 5.366724 5.187108 4.658227 4.282036 30 H 3.027617 3.899248 2.980034 3.955546 5.047448 26 27 28 29 30 26 H 0.000000 27 H 2.526707 0.000000 28 H 3.889183 2.670552 0.000000 29 H 3.748122 4.267690 2.668437 0.000000 30 H 5.927492 6.515742 4.525656 2.761211 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.189445 -0.492232 1.267810 2 6 0 1.552553 -1.592186 0.356053 3 6 0 1.318692 -0.939986 -0.971615 4 6 0 0.872870 0.413234 -0.843114 5 6 0 1.966999 1.377994 -0.561318 6 6 0 2.868658 0.670489 0.502992 7 1 0 1.383385 -0.071679 1.899684 8 1 0 2.222010 -2.463644 0.255641 9 1 0 2.574458 1.600848 -1.458738 10 1 0 3.233534 1.416341 1.228749 11 6 0 -2.749671 1.110604 0.316988 12 6 0 -1.283707 1.524403 0.095857 13 6 0 -0.488463 0.413221 -0.505484 14 6 0 -1.076105 -0.787125 -0.931927 15 6 0 -2.248842 -1.346596 -0.192019 16 6 0 -2.858139 -0.342511 0.805405 17 1 0 -3.218370 1.781312 1.060887 18 1 0 -1.231892 2.399487 -0.584134 19 1 0 -3.020945 -1.699037 -0.904001 20 1 0 -2.327493 -0.432877 1.774616 21 1 0 0.627934 -1.968104 0.831228 22 1 0 2.921895 -0.953638 1.950470 23 1 0 3.759295 0.271538 -0.018249 24 1 0 1.579097 2.343458 -0.196297 25 1 0 -0.835322 1.855254 1.053739 26 1 0 -3.318765 1.239620 -0.622393 27 1 0 -3.913267 -0.598979 1.005601 28 1 0 -1.915468 -2.250904 0.363887 29 1 0 -0.833125 -1.272805 -1.870483 30 1 0 1.927299 -1.252040 -1.807971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7203366 0.6677702 0.5904294 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 416.0372255417 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.010855 -0.002071 -0.000062 Ang= -1.27 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) = 0.924530537553E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000791145 0.000145576 0.000107438 2 6 0.003070671 -0.000698894 0.000753497 3 6 -0.001448787 0.004500925 -0.000212043 4 6 -0.003427174 -0.008306816 -0.004757529 5 6 0.000938683 0.001295467 0.003954789 6 6 -0.001031497 0.000416455 0.000157144 7 1 -0.000341042 0.000105448 -0.000295906 8 1 -0.000340558 0.000652127 0.000231335 9 1 0.000676186 0.000695144 0.000077478 10 1 0.000445160 0.000170063 -0.000118053 11 6 0.000180520 -0.000308704 -0.001095803 12 6 -0.001787668 -0.002506035 -0.005116208 13 6 0.005345643 -0.002735729 0.015384494 14 6 0.002077095 0.007027211 -0.005967443 15 6 0.001591990 0.001417264 0.000513333 16 6 -0.001777014 0.000252522 -0.000551526 17 1 0.000350800 0.000623347 0.000608255 18 1 0.000316467 0.000363114 -0.000535957 19 1 0.000443558 0.000519800 -0.000172535 20 1 0.000412027 -0.000020505 -0.000096038 21 1 -0.000696561 -0.000088408 -0.000235882 22 1 -0.000092071 -0.000359501 0.000515693 23 1 -0.000388107 0.000124661 -0.000287260 24 1 -0.000251951 -0.000557277 -0.000923769 25 1 -0.000600309 -0.000499859 0.000173196 26 1 -0.000090852 -0.000859582 0.000310735 27 1 0.000089209 0.000011599 0.000510928 28 1 0.000353269 -0.000157593 0.000935562 29 1 -0.003967775 -0.001675671 -0.002279629 30 1 -0.000841056 0.000453853 -0.001588296 ------------------------------------------------------------------- Cartesian Forces: Max 0.015384494 RMS 0.002582455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007493872 RMS 0.001174569 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 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 --- -0.01531 0.00085 0.00215 0.00274 0.00828 Eigenvalues --- 0.01143 0.01424 0.01852 0.01923 0.02575 Eigenvalues --- 0.02969 0.03065 0.03067 0.03153 0.03164 Eigenvalues --- 0.03265 0.03344 0.03390 0.03418 0.03470 Eigenvalues --- 0.03720 0.04062 0.04122 0.04585 0.04682 Eigenvalues --- 0.05250 0.05810 0.06115 0.06597 0.06657 Eigenvalues --- 0.06756 0.06819 0.06855 0.07167 0.07303 Eigenvalues --- 0.07383 0.07457 0.07537 0.08336 0.08649 Eigenvalues --- 0.08897 0.09500 0.09589 0.09655 0.09914 Eigenvalues --- 0.12167 0.13236 0.14380 0.15550 0.16311 Eigenvalues --- 0.16911 0.20774 0.22782 0.23939 0.24516 Eigenvalues --- 0.24760 0.24887 0.25177 0.25319 0.25401 Eigenvalues --- 0.25405 0.25437 0.25441 0.25463 0.25480 Eigenvalues --- 0.26120 0.26568 0.27083 0.27171 0.27485 Eigenvalues --- 0.27728 0.31325 0.31432 0.34343 0.34503 Eigenvalues --- 0.34537 0.34994 0.38310 0.39533 0.43165 Eigenvalues --- 0.43633 0.49889 0.54224 0.64531 Eigenvectors required to have negative eigenvalues: D73 D26 A17 D23 D37 1 0.23982 0.23101 0.19097 -0.16851 0.16368 D28 D80 D81 D72 D79 1 0.16306 -0.16144 -0.16011 0.15935 -0.15745 RFO step: Lambda0=2.062132060D-03 Lambda=-2.65242546D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07162237 RMS(Int)= 0.00212081 Iteration 2 RMS(Cart)= 0.00392369 RMS(Int)= 0.00041074 Iteration 3 RMS(Cart)= 0.00000832 RMS(Int)= 0.00041072 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95598 -0.00013 0.00000 -0.00246 -0.00217 2.95381 R2 2.92645 0.00020 0.00000 -0.00027 -0.00051 2.92594 R3 2.09228 -0.00003 0.00000 -0.00105 -0.00105 2.09123 R4 2.08333 -0.00006 0.00000 0.00030 0.00030 2.08363 R5 2.83002 -0.00104 0.00000 -0.00066 -0.00023 2.82979 R6 2.08530 -0.00018 0.00000 0.00254 0.00254 2.08783 R7 2.08900 -0.00038 0.00000 -0.00438 -0.00438 2.08462 R8 2.70335 -0.00383 0.00000 0.01301 0.01295 2.71630 R9 2.04167 -0.00094 0.00000 -0.00419 -0.00419 2.03748 R10 2.80756 0.00004 0.00000 -0.00594 -0.00605 2.80150 R11 2.65049 0.00179 0.00000 -0.02960 -0.02960 2.62089 R12 2.95566 -0.00030 0.00000 -0.00370 -0.00401 2.95165 R13 2.09072 -0.00001 0.00000 -0.00224 -0.00224 2.08848 R14 2.08370 -0.00013 0.00000 0.00259 0.00259 2.08629 R15 2.08398 0.00006 0.00000 -0.00012 -0.00012 2.08385 R16 2.09077 0.00012 0.00000 -0.00051 -0.00051 2.09026 R17 2.90869 -0.00036 0.00000 -0.00172 -0.00190 2.90679 R18 2.90420 -0.00164 0.00000 -0.00245 -0.00223 2.90197 R19 2.08976 -0.00001 0.00000 -0.00050 -0.00050 2.08926 R20 2.08979 0.00007 0.00000 0.00180 0.00180 2.09159 R21 2.82117 0.00099 0.00000 -0.00067 -0.00070 2.82047 R22 2.09653 0.00005 0.00000 -0.00073 -0.00073 2.09580 R23 2.09414 -0.00001 0.00000 0.00095 0.00095 2.09509 R24 2.65102 -0.00749 0.00000 0.00191 0.00206 2.65307 R25 2.82562 0.00023 0.00000 -0.00356 -0.00361 2.82201 R26 2.04912 -0.00074 0.00000 -0.00050 -0.00050 2.04863 R27 2.91182 -0.00128 0.00000 -0.00208 -0.00219 2.90964 R28 2.09349 0.00003 0.00000 0.00123 0.00123 2.09471 R29 2.10256 -0.00038 0.00000 -0.00156 -0.00156 2.10100 R30 2.09506 -0.00014 0.00000 -0.00265 -0.00265 2.09241 R31 2.08654 -0.00003 0.00000 0.00273 0.00273 2.08927 A1 2.00278 -0.00032 0.00000 -0.00410 -0.00463 1.99816 A2 1.87898 0.00006 0.00000 0.00676 0.00678 1.88576 A3 1.91467 0.00007 0.00000 -0.00522 -0.00493 1.90974 A4 1.89228 0.00042 0.00000 0.00051 0.00074 1.89302 A5 1.90568 -0.00018 0.00000 0.00248 0.00254 1.90822 A6 1.86426 -0.00001 0.00000 -0.00006 -0.00012 1.86414 A7 1.84844 -0.00029 0.00000 0.01557 0.01553 1.86396 A8 1.94052 -0.00051 0.00000 -0.01446 -0.01428 1.92624 A9 1.90618 0.00027 0.00000 0.00324 0.00295 1.90913 A10 1.93692 0.00013 0.00000 -0.01394 -0.01381 1.92310 A11 1.98074 0.00030 0.00000 0.00661 0.00640 1.98714 A12 1.85250 0.00009 0.00000 0.00232 0.00236 1.85485 A13 1.96166 0.00055 0.00000 -0.00575 -0.00675 1.95491 A14 2.06296 -0.00040 0.00000 -0.01074 -0.01044 2.05252 A15 2.11567 0.00005 0.00000 -0.00231 -0.00237 2.11330 A16 1.98427 -0.00058 0.00000 0.03782 0.03711 2.02138 A17 1.90085 0.00461 0.00000 -0.05026 -0.05056 1.85029 A18 2.30384 -0.00385 0.00000 0.02480 0.02526 2.32910 A19 1.83369 0.00030 0.00000 0.00771 0.00646 1.84015 A20 1.96200 0.00001 0.00000 0.00492 0.00530 1.96730 A21 1.95227 -0.00013 0.00000 -0.01092 -0.01079 1.94149 A22 1.90346 0.00020 0.00000 0.01352 0.01334 1.91680 A23 1.95369 -0.00045 0.00000 -0.01637 -0.01560 1.93809 A24 1.86012 0.00007 0.00000 0.00137 0.00129 1.86142 A25 2.00739 -0.00071 0.00000 -0.01650 -0.01718 1.99021 A26 1.90487 0.00021 0.00000 0.00373 0.00405 1.90892 A27 1.89126 0.00021 0.00000 0.00413 0.00420 1.89545 A28 1.90988 0.00034 0.00000 0.00081 0.00112 1.91101 A29 1.88241 0.00009 0.00000 0.00831 0.00839 1.89080 A30 1.86249 -0.00010 0.00000 0.00073 0.00060 1.86310 A31 1.94665 -0.00038 0.00000 -0.00093 -0.00154 1.94511 A32 1.91480 0.00055 0.00000 0.00124 0.00146 1.91626 A33 1.91423 -0.00024 0.00000 0.00028 0.00040 1.91463 A34 1.90685 0.00015 0.00000 0.00688 0.00696 1.91381 A35 1.92192 0.00002 0.00000 -0.00575 -0.00546 1.91645 A36 1.85725 -0.00009 0.00000 -0.00170 -0.00179 1.85546 A37 1.94454 0.00070 0.00000 -0.00232 -0.00276 1.94178 A38 1.92259 -0.00070 0.00000 -0.00026 0.00019 1.92279 A39 1.91925 0.00040 0.00000 0.00175 0.00146 1.92071 A40 1.89160 -0.00023 0.00000 0.01352 0.01355 1.90514 A41 1.93356 -0.00030 0.00000 -0.01132 -0.01108 1.92248 A42 1.84981 0.00007 0.00000 -0.00112 -0.00114 1.84867 A43 2.23188 -0.00470 0.00000 0.02473 0.02287 2.25476 A44 1.91071 0.00558 0.00000 -0.02010 -0.02190 1.88881 A45 2.13669 -0.00076 0.00000 0.00465 0.00279 2.13949 A46 2.09240 0.00174 0.00000 0.00786 0.00784 2.10023 A47 2.15614 -0.00163 0.00000 -0.01257 -0.01254 2.14360 A48 2.02246 0.00000 0.00000 0.00154 0.00131 2.02377 A49 1.96777 0.00014 0.00000 0.00693 0.00652 1.97429 A50 1.92585 0.00023 0.00000 -0.00011 0.00008 1.92593 A51 1.89267 -0.00032 0.00000 -0.00009 -0.00004 1.89263 A52 1.92595 0.00015 0.00000 -0.00394 -0.00408 1.92187 A53 1.90148 -0.00017 0.00000 0.00156 0.00193 1.90341 A54 1.84560 -0.00007 0.00000 -0.00504 -0.00509 1.84051 A55 1.96331 -0.00070 0.00000 0.00293 0.00252 1.96582 A56 1.89771 0.00051 0.00000 0.00738 0.00747 1.90518 A57 1.92271 -0.00010 0.00000 -0.00816 -0.00813 1.91457 A58 1.90024 0.00000 0.00000 0.00863 0.00863 1.90887 A59 1.92184 0.00041 0.00000 -0.01028 -0.01014 1.91169 A60 1.85454 -0.00008 0.00000 -0.00019 -0.00019 1.85435 D1 -0.37992 -0.00035 0.00000 -0.01238 -0.01251 -0.39243 D2 1.72568 -0.00066 0.00000 -0.02772 -0.02772 1.69796 D3 -2.51904 -0.00069 0.00000 -0.03138 -0.03140 -2.55044 D4 1.72826 0.00001 0.00000 -0.00946 -0.00964 1.71862 D5 -2.44932 -0.00029 0.00000 -0.02481 -0.02485 -2.47417 D6 -0.41086 -0.00032 0.00000 -0.02847 -0.02853 -0.43939 D7 -2.53249 0.00007 0.00000 -0.00855 -0.00866 -2.54115 D8 -0.42688 -0.00024 0.00000 -0.02389 -0.02387 -0.45076 D9 1.61158 -0.00027 0.00000 -0.02755 -0.02755 1.58402 D10 0.93254 -0.00034 0.00000 0.04476 0.04438 0.97692 D11 3.08630 -0.00023 0.00000 0.03683 0.03668 3.12298 D12 -1.17501 -0.00013 0.00000 0.04195 0.04191 -1.13310 D13 -1.16831 -0.00050 0.00000 0.03841 0.03819 -1.13012 D14 0.98545 -0.00040 0.00000 0.03048 0.03050 1.01594 D15 3.00732 -0.00030 0.00000 0.03560 0.03572 3.04304 D16 3.08991 -0.00062 0.00000 0.03685 0.03655 3.12646 D17 -1.03952 -0.00052 0.00000 0.02893 0.02886 -1.01066 D18 0.98235 -0.00041 0.00000 0.03405 0.03408 1.01644 D19 -0.67340 -0.00079 0.00000 0.02511 0.02532 -0.64808 D20 1.92685 -0.00044 0.00000 -0.00770 -0.00744 1.91941 D21 -2.78134 -0.00007 0.00000 0.04081 0.04085 -2.74049 D22 -0.18109 0.00028 0.00000 0.00800 0.00808 -0.17301 D23 1.41754 -0.00048 0.00000 0.04326 0.04335 1.46089 D24 -2.26539 -0.00013 0.00000 0.01046 0.01059 -2.25480 D25 1.38857 0.00106 0.00000 -0.06041 -0.06056 1.32800 D26 -1.35730 0.00172 0.00000 -0.09050 -0.08989 -1.44720 D27 -1.19322 0.00085 0.00000 -0.02349 -0.02361 -1.21683 D28 2.34410 0.00151 0.00000 -0.05358 -0.05294 2.29116 D29 -0.74361 -0.00055 0.00000 0.07058 0.07105 -0.67256 D30 1.32421 -0.00013 0.00000 0.09422 0.09416 1.41837 D31 -2.86691 -0.00012 0.00000 0.09172 0.09189 -2.77503 D32 1.88507 0.00140 0.00000 0.08887 0.08978 1.97485 D33 -2.33029 0.00183 0.00000 0.11251 0.11289 -2.21740 D34 -0.23823 0.00183 0.00000 0.11001 0.11062 -0.12761 D35 2.81513 -0.00156 0.00000 -0.10140 -0.10188 2.71325 D36 -0.42048 -0.00012 0.00000 0.01002 0.00940 -0.41108 D37 0.16850 -0.00244 0.00000 -0.13718 -0.13656 0.03194 D38 -3.06711 -0.00100 0.00000 -0.02576 -0.02528 -3.09238 D39 -0.33377 0.00028 0.00000 -0.07478 -0.07440 -0.40817 D40 -2.48486 0.00025 0.00000 -0.06835 -0.06824 -2.55310 D41 1.77862 0.00014 0.00000 -0.07418 -0.07418 1.70444 D42 -2.44063 0.00000 0.00000 -0.09192 -0.09153 -2.53216 D43 1.69147 -0.00003 0.00000 -0.08549 -0.08537 1.60610 D44 -0.32824 -0.00014 0.00000 -0.09132 -0.09131 -0.41955 D45 1.78860 0.00006 0.00000 -0.09237 -0.09209 1.69651 D46 -0.36249 0.00003 0.00000 -0.08593 -0.08593 -0.44841 D47 -2.38219 -0.00008 0.00000 -0.09176 -0.09187 -2.47406 D48 0.68218 0.00057 0.00000 0.05404 0.05411 0.73629 D49 2.78208 0.00027 0.00000 0.06936 0.06950 2.85157 D50 -1.46860 0.00018 0.00000 0.06887 0.06909 -1.39952 D51 2.79742 0.00090 0.00000 0.06294 0.06287 2.86029 D52 -1.38586 0.00059 0.00000 0.07826 0.07825 -1.30761 D53 0.64664 0.00050 0.00000 0.07777 0.07784 0.72449 D54 -1.45172 0.00097 0.00000 0.06175 0.06178 -1.38994 D55 0.64818 0.00067 0.00000 0.07707 0.07717 0.72535 D56 2.68069 0.00058 0.00000 0.07659 0.07676 2.75744 D57 -1.04033 0.00079 0.00000 0.00601 0.00606 -1.03428 D58 1.06576 0.00069 0.00000 0.02378 0.02379 1.08955 D59 3.09150 0.00083 0.00000 0.02324 0.02328 3.11478 D60 3.12299 0.00023 0.00000 0.00040 0.00050 3.12349 D61 -1.05410 0.00013 0.00000 0.01817 0.01823 -1.03587 D62 0.97164 0.00028 0.00000 0.01764 0.01772 0.98936 D63 1.08913 0.00024 0.00000 0.00175 0.00176 1.09089 D64 -3.08796 0.00014 0.00000 0.01951 0.01949 -3.06847 D65 -1.06222 0.00028 0.00000 0.01898 0.01898 -1.04324 D66 -3.13646 0.00032 0.00000 0.03588 0.03697 -3.09949 D67 0.11017 -0.00154 0.00000 -0.08764 -0.08754 0.02264 D68 1.02867 0.00091 0.00000 0.02871 0.02945 1.05812 D69 -2.00788 -0.00096 0.00000 -0.09482 -0.09506 -2.10294 D70 -0.99387 0.00112 0.00000 0.02844 0.02916 -0.96471 D71 2.25277 -0.00075 0.00000 -0.09508 -0.09535 2.15742 D72 2.63371 0.00102 0.00000 -0.04566 -0.04411 2.58960 D73 -0.68201 0.00182 0.00000 -0.06788 -0.06643 -0.74844 D74 -0.59577 0.00208 0.00000 0.05990 0.05967 -0.53611 D75 2.37169 0.00288 0.00000 0.03769 0.03735 2.40904 D76 0.21409 -0.00098 0.00000 0.00801 0.00836 0.22246 D77 2.37635 -0.00051 0.00000 0.00783 0.00785 2.38419 D78 -1.89297 -0.00064 0.00000 0.00169 0.00177 -1.89120 D79 -2.76630 -0.00154 0.00000 0.03002 0.03062 -2.73568 D80 -0.60404 -0.00108 0.00000 0.02984 0.03010 -0.57394 D81 1.40983 -0.00121 0.00000 0.02370 0.02403 1.43385 D82 0.57670 0.00065 0.00000 -0.03639 -0.03642 0.54028 D83 -1.52794 0.00046 0.00000 -0.05346 -0.05351 -1.58146 D84 2.72854 0.00033 0.00000 -0.05244 -0.05251 2.67603 D85 -1.58550 0.00014 0.00000 -0.03833 -0.03819 -1.62369 D86 2.59305 -0.00005 0.00000 -0.05539 -0.05528 2.53777 D87 0.56634 -0.00019 0.00000 -0.05437 -0.05428 0.51206 D88 2.67872 0.00023 0.00000 -0.03096 -0.03089 2.64783 D89 0.57408 0.00004 0.00000 -0.04802 -0.04798 0.52610 D90 -1.45263 -0.00009 0.00000 -0.04701 -0.04698 -1.49961 Item Value Threshold Converged? Maximum Force 0.007494 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.266973 0.001800 NO RMS Displacement 0.071768 0.001200 NO Predicted change in Energy=-4.102076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341627 -0.342509 -1.084566 2 6 0 -1.685937 -1.424388 -0.166498 3 6 0 -1.253105 -0.725270 1.085013 4 6 0 -0.753735 0.596031 0.818711 5 6 0 -1.778668 1.627637 0.530469 6 6 0 -2.862567 0.906851 -0.332844 7 1 0 -1.585655 -0.016622 -1.824121 8 1 0 -2.415586 -2.218583 0.073345 9 1 0 -2.241008 2.037660 1.446730 10 1 0 -3.288463 1.619367 -1.058752 11 6 0 2.823817 0.718637 -0.609806 12 6 0 1.426857 1.326438 -0.397286 13 6 0 0.570666 0.435328 0.439678 14 6 0 1.034245 -0.779827 0.968409 15 6 0 2.067955 -1.573905 0.239745 16 6 0 2.742847 -0.787378 -0.898945 17 1 0 3.331687 1.231303 -1.447406 18 1 0 1.511557 2.316753 0.094742 19 1 0 2.832844 -1.952233 0.947226 20 1 0 2.180404 -0.947147 -1.839234 21 1 0 -0.861835 -1.915813 -0.710796 22 1 0 -3.169127 -0.797417 -1.653823 23 1 0 -3.689620 0.598239 0.333667 24 1 0 -1.342711 2.483370 -0.014067 25 1 0 0.940931 1.513704 -1.376046 26 1 0 3.447943 0.895287 0.287033 27 1 0 3.758202 -1.188345 -1.073926 28 1 0 1.581826 -2.479889 -0.183309 29 1 0 0.812556 -1.103529 1.979009 30 1 0 -1.794020 -0.943641 1.991772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563087 0.000000 3 C 2.457328 1.497461 0.000000 4 C 2.650419 2.433461 1.437402 0.000000 5 C 2.608972 3.131967 2.473844 1.482492 0.000000 6 C 1.548343 2.616640 2.695275 2.422780 1.561947 7 H 1.106633 2.177057 3.012612 2.837604 2.878356 8 H 2.205874 1.104833 2.145884 3.352517 3.925307 9 H 3.476030 3.859583 2.956445 2.164412 1.105174 10 H 2.178559 3.553682 3.773027 3.316162 2.192070 11 C 5.294642 5.012680 4.645274 3.854163 4.827979 12 C 4.178421 4.160504 3.686314 2.601370 3.350648 13 C 3.377840 2.986344 2.256011 1.386914 2.636137 14 C 3.975232 3.017095 2.290970 2.261033 3.728291 15 C 4.765978 3.778769 3.530454 3.606350 5.013073 16 C 5.107273 4.533915 4.461791 4.134036 5.321618 17 H 5.898731 5.819792 5.591212 4.714821 5.494070 18 H 4.827988 4.928322 4.228226 2.935398 3.389738 19 H 5.787447 4.683843 4.268420 4.401559 5.852795 20 H 4.624270 4.239623 4.515467 4.249147 5.283868 21 H 2.191979 1.103133 2.189843 2.942863 3.864888 22 H 1.102611 2.192050 3.343287 3.726828 3.547590 23 H 2.171054 2.890663 2.872769 2.975684 2.179478 24 H 3.182670 3.925763 3.392841 2.145334 1.104018 25 H 3.782284 4.122600 3.985425 2.920783 3.323251 26 H 6.077215 5.651841 5.036152 4.245743 5.283281 27 H 6.158203 5.524291 5.476190 5.208037 6.415666 28 H 4.557866 3.434041 3.567094 3.990009 5.354826 29 H 4.462456 3.308869 2.282381 2.586129 4.033854 30 H 3.181995 2.213804 1.078187 2.197466 2.957552 6 7 8 9 10 6 C 0.000000 7 H 2.169611 0.000000 8 H 3.183256 3.022878 0.000000 9 H 2.198169 3.917655 4.475742 0.000000 10 H 1.102728 2.482298 4.095536 2.747648 0.000000 11 C 5.696235 4.632343 6.045271 5.623309 6.194581 12 C 4.310378 3.593730 5.249098 4.166468 4.770491 13 C 3.550523 3.158918 4.011876 3.389267 4.305824 14 C 4.441091 3.904431 3.843500 4.346758 5.343343 15 C 5.549059 4.475884 4.532707 5.750424 6.369796 16 C 5.883158 4.492877 5.440875 6.190463 6.495741 17 H 6.302087 5.087188 6.873539 6.330968 6.642894 18 H 4.615584 4.326592 5.999348 3.998438 4.985688 19 H 6.500050 5.563280 5.327347 6.474003 7.365506 20 H 5.580151 3.879344 5.137863 6.265422 6.091359 21 H 3.480403 2.317398 1.766547 4.710305 4.301987 22 H 2.177957 1.773704 2.360222 4.302615 2.491826 23 H 1.106117 3.075836 3.102486 2.325794 1.772698 24 H 2.212915 3.096010 4.823594 1.771869 2.371459 25 H 3.990381 2.987692 5.224644 4.285712 4.242595 26 H 6.340892 5.534045 6.642500 5.917269 6.907575 27 H 6.983812 5.522005 6.363433 7.263011 7.585444 28 H 5.589722 4.335076 4.014156 6.138349 6.425730 29 H 4.784644 4.625644 3.910984 4.413008 5.784506 30 H 3.157524 3.932406 2.385830 3.063499 4.255358 11 12 13 14 15 11 C 0.000000 12 C 1.538208 0.000000 13 C 2.501673 1.492531 0.000000 14 C 2.817574 2.540791 1.403946 0.000000 15 C 2.559066 3.037895 2.513735 1.493341 0.000000 16 C 1.535656 2.540022 2.829362 2.531085 1.539714 17 H 1.105591 2.177196 3.437717 3.893462 3.508944 18 H 2.184579 1.109049 2.131670 3.252680 3.932916 19 H 3.091598 3.812374 3.327988 2.147078 1.108475 20 H 2.168020 2.795754 3.113830 3.037192 2.174310 21 H 4.531507 3.981029 2.983876 2.775845 3.099048 22 H 6.269271 5.216580 4.459648 4.954266 5.622772 23 H 6.582514 5.219473 4.264718 4.961539 6.154405 24 H 4.563895 3.025864 2.839256 4.154953 5.306463 25 H 2.182776 1.108676 2.144025 3.281076 3.662553 26 H 1.106824 2.176918 2.917804 3.015993 2.829048 27 H 2.173721 3.495303 3.884288 3.428988 2.175160 28 H 3.457602 3.815485 3.147864 2.125208 1.111801 29 H 3.750657 3.453822 2.190007 1.084086 2.195978 30 H 5.554800 4.608135 3.146791 3.012174 4.287387 16 17 18 19 20 16 C 0.000000 17 H 2.173158 0.000000 18 H 3.484124 2.620934 0.000000 19 H 2.184796 4.014724 4.549370 0.000000 20 H 1.107254 2.494921 3.852359 3.033189 0.000000 21 H 3.781864 5.294579 4.918994 4.049817 3.386282 22 H 5.959981 6.813142 5.887643 6.642493 5.354837 23 H 6.694468 7.271296 5.482939 7.030214 6.447240 24 H 5.307785 5.046993 2.861197 6.167165 5.245191 25 H 2.961335 2.408435 1.770231 4.581446 2.794034 26 H 2.176021 1.770508 2.409799 2.987067 3.085811 27 H 1.105594 2.485176 4.324224 2.350503 1.770119 28 H 2.173637 4.293355 4.805208 1.766798 2.334455 29 H 3.479741 4.851576 3.967039 2.422074 4.058873 30 H 5.381806 6.544556 5.015550 4.849352 5.520206 21 22 23 24 25 21 H 0.000000 22 H 2.731978 0.000000 23 H 3.925268 2.483725 0.000000 24 H 4.479897 4.097335 3.030283 0.000000 25 H 3.931172 4.723454 5.020278 2.830241 0.000000 26 H 5.241386 7.100548 7.143893 5.055990 3.071381 27 H 4.691036 6.962542 7.787378 6.373704 3.915273 28 H 2.562792 5.250207 6.126196 5.763288 4.216889 29 H 3.270847 5.398608 5.086527 4.635016 4.257086 30 H 3.019596 3.899060 2.952966 3.996433 4.986051 26 27 28 29 30 26 H 0.000000 27 H 2.507985 0.000000 28 H 3.885283 2.682890 0.000000 29 H 3.715281 4.243164 2.676147 0.000000 30 H 5.810849 6.347091 4.299694 2.611506 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.222325 -0.484399 1.257831 2 6 0 1.490795 -1.573264 0.407844 3 6 0 1.213724 -0.963002 -0.931261 4 6 0 0.864412 0.427456 -0.827670 5 6 0 1.989712 1.358665 -0.574037 6 6 0 2.930363 0.611724 0.424428 7 1 0 1.472703 0.001435 1.911031 8 1 0 2.130753 -2.466730 0.294576 9 1 0 2.546892 1.615232 -1.493349 10 1 0 3.399737 1.342139 1.104274 11 6 0 -2.743580 1.108704 0.344023 12 6 0 -1.273916 1.526351 0.165864 13 6 0 -0.488156 0.460472 -0.522708 14 6 0 -1.066341 -0.741655 -0.960494 15 6 0 -2.226266 -1.331420 -0.227815 16 6 0 -2.861214 -0.358327 0.782458 17 1 0 -3.229946 1.760716 1.092796 18 1 0 -1.211509 2.463244 -0.424327 19 1 0 -2.992175 -1.690779 -0.944028 20 1 0 -2.373637 -0.483049 1.768726 21 1 0 0.585188 -1.907327 0.941867 22 1 0 2.956841 -0.969775 1.921644 23 1 0 3.748603 0.142378 -0.153234 24 1 0 1.631923 2.310837 -0.144836 25 1 0 -0.822233 1.757268 1.151674 26 1 0 -3.292590 1.261717 -0.604783 27 1 0 -3.925576 -0.619443 0.928368 28 1 0 -1.876864 -2.238354 0.312084 29 1 0 -0.831453 -1.192067 -1.918198 30 1 0 1.772193 -1.335276 -1.775069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7422613 0.6685456 0.5925942 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 416.6484671227 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.003609 -0.002931 0.004270 Ang= -0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.912655484621E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000355600 0.000051642 0.000070949 2 6 -0.001389305 -0.000212424 -0.000351135 3 6 0.004304270 -0.003551946 0.000829751 4 6 -0.000611778 0.001441452 -0.006121164 5 6 -0.000402676 0.000859888 0.000865771 6 6 -0.000007353 -0.000287577 0.000550785 7 1 -0.000156648 -0.000013119 -0.000220669 8 1 0.000055567 -0.000258759 -0.000173586 9 1 0.000275732 0.000098446 0.000064700 10 1 0.000258687 0.000038452 -0.000144606 11 6 0.000038896 0.000153837 -0.000330259 12 6 -0.000832883 0.000139346 -0.001603134 13 6 0.003383873 0.010955348 0.003913271 14 6 -0.006641615 -0.007653788 0.001683957 15 6 0.000328738 -0.000870867 -0.000302499 16 6 0.000362339 -0.000066144 -0.000731348 17 1 0.000167669 0.000282559 0.000335833 18 1 0.000246708 0.000191405 -0.000425469 19 1 0.000215705 0.000762563 0.000085538 20 1 -0.000163143 0.000144043 0.000034908 21 1 0.000491047 0.000030790 -0.000082825 22 1 -0.000158058 -0.000077260 0.000229016 23 1 -0.000245866 0.000186514 -0.000187619 24 1 -0.000062690 0.000116138 -0.000171283 25 1 -0.000404096 -0.000384867 0.000109892 26 1 -0.000292396 -0.000435697 0.000208956 27 1 -0.000084418 -0.000068115 -0.000222086 28 1 0.000194171 -0.000680756 0.000322579 29 1 0.000960540 -0.000408488 0.001151140 30 1 -0.000186617 -0.000482618 0.000610639 ------------------------------------------------------------------- Cartesian Forces: Max 0.010955348 RMS 0.001943047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007558968 RMS 0.001236530 Search for a saddle point. Step number 23 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03411 0.00102 0.00262 0.00338 0.00824 Eigenvalues --- 0.01122 0.01496 0.01785 0.01942 0.02577 Eigenvalues --- 0.02965 0.03065 0.03068 0.03155 0.03165 Eigenvalues --- 0.03271 0.03345 0.03389 0.03417 0.03494 Eigenvalues --- 0.03711 0.04064 0.04142 0.04598 0.04680 Eigenvalues --- 0.05277 0.05842 0.06132 0.06618 0.06675 Eigenvalues --- 0.06761 0.06825 0.06859 0.07199 0.07305 Eigenvalues --- 0.07388 0.07471 0.07564 0.08357 0.08691 Eigenvalues --- 0.08953 0.09516 0.09594 0.09659 0.09968 Eigenvalues --- 0.12258 0.13340 0.14423 0.15542 0.16369 Eigenvalues --- 0.16934 0.20740 0.22900 0.23931 0.24517 Eigenvalues --- 0.24757 0.24883 0.25181 0.25321 0.25401 Eigenvalues --- 0.25404 0.25437 0.25442 0.25464 0.25481 Eigenvalues --- 0.26129 0.26582 0.27073 0.27173 0.27482 Eigenvalues --- 0.27741 0.31338 0.31441 0.34338 0.34501 Eigenvalues --- 0.34531 0.35000 0.38323 0.39529 0.43185 Eigenvalues --- 0.43650 0.49826 0.54284 0.64493 Eigenvectors required to have negative eigenvalues: D26 D73 A17 D37 A44 1 0.25936 0.24409 0.23616 0.23605 0.19887 D28 D25 D23 D66 A18 1 0.17155 0.15665 -0.14900 -0.14866 -0.14577 RFO step: Lambda0=2.074004529D-03 Lambda=-2.56563371D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03738769 RMS(Int)= 0.00079672 Iteration 2 RMS(Cart)= 0.00118074 RMS(Int)= 0.00021757 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00021757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95381 0.00046 0.00000 0.00355 0.00342 2.95722 R2 2.92594 0.00076 0.00000 0.00368 0.00359 2.92953 R3 2.09123 0.00004 0.00000 -0.00058 -0.00058 2.09065 R4 2.08363 0.00003 0.00000 0.00074 0.00074 2.08438 R5 2.82979 0.00035 0.00000 -0.00170 -0.00168 2.82811 R6 2.08783 0.00011 0.00000 -0.00100 -0.00100 2.08683 R7 2.08462 0.00039 0.00000 0.00278 0.00278 2.08740 R8 2.71630 0.00228 0.00000 -0.00612 -0.00596 2.71033 R9 2.03748 0.00070 0.00000 0.00427 0.00427 2.04175 R10 2.80150 0.00008 0.00000 -0.00057 -0.00046 2.80105 R11 2.62089 -0.00380 0.00000 0.01236 0.01236 2.63325 R12 2.95165 0.00047 0.00000 0.00369 0.00365 2.95530 R13 2.08848 -0.00003 0.00000 -0.00087 -0.00087 2.08760 R14 2.08629 0.00015 0.00000 0.00135 0.00135 2.08764 R15 2.08385 0.00002 0.00000 0.00109 0.00109 2.08494 R16 2.09026 0.00002 0.00000 -0.00088 -0.00088 2.08938 R17 2.90679 0.00042 0.00000 -0.00143 -0.00127 2.90552 R18 2.90197 0.00120 0.00000 0.00197 0.00195 2.90392 R19 2.08926 -0.00005 0.00000 -0.00169 -0.00169 2.08757 R20 2.09159 -0.00007 0.00000 0.00074 0.00074 2.09233 R21 2.82047 -0.00053 0.00000 -0.00275 -0.00265 2.81782 R22 2.09580 0.00000 0.00000 -0.00166 -0.00166 2.09414 R23 2.09509 0.00002 0.00000 0.00195 0.00195 2.09704 R24 2.65307 0.00563 0.00000 -0.00044 -0.00048 2.65259 R25 2.82201 0.00079 0.00000 0.00551 0.00539 2.82740 R26 2.04863 0.00100 0.00000 0.00418 0.00418 2.05280 R27 2.90964 0.00150 0.00000 0.00069 0.00061 2.91025 R28 2.09471 -0.00006 0.00000 0.00116 0.00116 2.09588 R29 2.10100 0.00035 0.00000 0.00003 0.00003 2.10103 R30 2.09241 0.00003 0.00000 -0.00080 -0.00080 2.09161 R31 2.08927 -0.00002 0.00000 -0.00028 -0.00028 2.08899 A1 1.99816 0.00134 0.00000 0.01207 0.01137 2.00952 A2 1.88576 -0.00019 0.00000 -0.00099 -0.00095 1.88481 A3 1.90974 -0.00058 0.00000 -0.00420 -0.00383 1.90592 A4 1.89302 -0.00074 0.00000 -0.00138 -0.00110 1.89192 A5 1.90822 -0.00010 0.00000 -0.00585 -0.00573 1.90249 A6 1.86414 0.00021 0.00000 -0.00029 -0.00041 1.86373 A7 1.86396 -0.00040 0.00000 -0.01182 -0.01253 1.85144 A8 1.92624 0.00047 0.00000 0.00342 0.00365 1.92989 A9 1.90913 -0.00019 0.00000 0.00234 0.00250 1.91163 A10 1.92310 -0.00011 0.00000 0.00944 0.00977 1.93287 A11 1.98714 0.00031 0.00000 -0.00301 -0.00294 1.98420 A12 1.85485 -0.00006 0.00000 0.00007 -0.00003 1.85482 A13 1.95491 -0.00089 0.00000 0.00006 -0.00063 1.95428 A14 2.05252 -0.00018 0.00000 0.00629 0.00647 2.05899 A15 2.11330 0.00054 0.00000 0.00664 0.00681 2.12011 A16 2.02138 0.00227 0.00000 -0.01462 -0.01476 2.00662 A17 1.85029 -0.00670 0.00000 0.02253 0.02244 1.87274 A18 2.32910 0.00490 0.00000 0.00152 0.00146 2.33056 A19 1.84015 -0.00123 0.00000 -0.00262 -0.00290 1.83725 A20 1.96730 0.00019 0.00000 0.00312 0.00323 1.97053 A21 1.94149 0.00050 0.00000 0.00095 0.00100 1.94249 A22 1.91680 0.00055 0.00000 0.00313 0.00308 1.91988 A23 1.93809 0.00024 0.00000 -0.00296 -0.00276 1.93534 A24 1.86142 -0.00022 0.00000 -0.00158 -0.00162 1.85980 A25 1.99021 -0.00004 0.00000 0.01477 0.01453 2.00474 A26 1.90892 -0.00015 0.00000 -0.00771 -0.00760 1.90132 A27 1.89545 0.00017 0.00000 -0.00051 -0.00050 1.89495 A28 1.91101 -0.00014 0.00000 -0.00688 -0.00664 1.90437 A29 1.89080 0.00019 0.00000 -0.00089 -0.00101 1.88979 A30 1.86310 -0.00003 0.00000 0.00056 0.00051 1.86360 A31 1.94511 0.00038 0.00000 -0.00408 -0.00403 1.94109 A32 1.91626 -0.00036 0.00000 0.00235 0.00240 1.91866 A33 1.91463 0.00009 0.00000 -0.00150 -0.00165 1.91298 A34 1.91381 0.00001 0.00000 0.00897 0.00904 1.92285 A35 1.91645 -0.00023 0.00000 -0.00688 -0.00701 1.90945 A36 1.85546 0.00009 0.00000 0.00142 0.00145 1.85691 A37 1.94178 -0.00148 0.00000 -0.00388 -0.00414 1.93765 A38 1.92279 0.00046 0.00000 0.00239 0.00227 1.92506 A39 1.92071 0.00038 0.00000 0.00090 0.00109 1.92180 A40 1.90514 0.00071 0.00000 0.01063 0.01080 1.91595 A41 1.92248 0.00020 0.00000 -0.01004 -0.01007 1.91241 A42 1.84867 -0.00019 0.00000 0.00030 0.00029 1.84896 A43 2.25476 0.00470 0.00000 -0.02036 -0.02051 2.23425 A44 1.88881 -0.00756 0.00000 0.00330 0.00309 1.89190 A45 2.13949 0.00283 0.00000 0.01625 0.01534 2.15483 A46 2.10023 -0.00235 0.00000 0.00165 0.00078 2.10101 A47 2.14360 0.00172 0.00000 0.01146 0.01187 2.15548 A48 2.02377 0.00041 0.00000 -0.01299 -0.01254 2.01124 A49 1.97429 -0.00003 0.00000 0.00347 0.00254 1.97683 A50 1.92593 -0.00036 0.00000 -0.00572 -0.00541 1.92052 A51 1.89263 0.00036 0.00000 0.00034 0.00054 1.89318 A52 1.92187 0.00009 0.00000 -0.00788 -0.00760 1.91427 A53 1.90341 -0.00008 0.00000 0.00815 0.00837 1.91177 A54 1.84051 0.00002 0.00000 0.00189 0.00180 1.84231 A55 1.96582 0.00124 0.00000 -0.01147 -0.01211 1.95372 A56 1.90518 -0.00062 0.00000 0.00599 0.00624 1.91141 A57 1.91457 -0.00015 0.00000 0.00124 0.00136 1.91594 A58 1.90887 -0.00014 0.00000 0.00439 0.00452 1.91339 A59 1.91169 -0.00057 0.00000 0.00042 0.00067 1.91236 A60 1.85435 0.00018 0.00000 0.00014 0.00003 1.85438 D1 -0.39243 0.00058 0.00000 0.06578 0.06558 -0.32685 D2 1.69796 0.00047 0.00000 0.07196 0.07184 1.76979 D3 -2.55044 0.00056 0.00000 0.07542 0.07541 -2.47503 D4 1.71862 0.00037 0.00000 0.07117 0.07096 1.78958 D5 -2.47417 0.00026 0.00000 0.07736 0.07722 -2.39695 D6 -0.43939 0.00035 0.00000 0.08081 0.08079 -0.35860 D7 -2.54115 0.00020 0.00000 0.06804 0.06793 -2.47322 D8 -0.45076 0.00009 0.00000 0.07423 0.07419 -0.37657 D9 1.58402 0.00018 0.00000 0.07768 0.07776 1.66179 D10 0.97692 0.00022 0.00000 -0.05126 -0.05155 0.92537 D11 3.12298 -0.00010 0.00000 -0.05563 -0.05577 3.06721 D12 -1.13310 -0.00012 0.00000 -0.05948 -0.05958 -1.19268 D13 -1.13012 0.00012 0.00000 -0.05694 -0.05708 -1.18720 D14 1.01594 -0.00020 0.00000 -0.06131 -0.06130 0.95464 D15 3.04304 -0.00022 0.00000 -0.06516 -0.06511 2.97793 D16 3.12646 0.00035 0.00000 -0.05264 -0.05290 3.07356 D17 -1.01066 0.00002 0.00000 -0.05702 -0.05712 -1.06778 D18 1.01644 0.00000 0.00000 -0.06086 -0.06093 0.95551 D19 -0.64808 0.00081 0.00000 -0.06344 -0.06340 -0.71148 D20 1.91941 0.00016 0.00000 -0.04084 -0.04083 1.87858 D21 -2.74049 0.00054 0.00000 -0.06577 -0.06569 -2.80618 D22 -0.17301 -0.00010 0.00000 -0.04317 -0.04312 -0.21612 D23 1.46089 0.00049 0.00000 -0.07057 -0.07065 1.39024 D24 -2.25480 -0.00016 0.00000 -0.04798 -0.04808 -2.30289 D25 1.32800 -0.00020 0.00000 0.04245 0.04241 1.37041 D26 -1.44720 -0.00230 0.00000 0.02176 0.02179 -1.42540 D27 -1.21683 0.00077 0.00000 0.01920 0.01919 -1.19764 D28 2.29116 -0.00134 0.00000 -0.00150 -0.00143 2.28973 D29 -0.67256 0.00033 0.00000 -0.01177 -0.01143 -0.68399 D30 1.41837 0.00032 0.00000 -0.00789 -0.00772 1.41064 D31 -2.77503 0.00052 0.00000 -0.00711 -0.00688 -2.78191 D32 1.97485 -0.00026 0.00000 0.02000 0.02008 1.99493 D33 -2.21740 -0.00027 0.00000 0.02387 0.02378 -2.19362 D34 -0.12761 -0.00007 0.00000 0.02465 0.02463 -0.10298 D35 2.71325 0.00009 0.00000 -0.03922 -0.03891 2.67433 D36 -0.41108 0.00190 0.00000 0.01419 0.01402 -0.39706 D37 0.03194 -0.00087 0.00000 -0.06175 -0.06158 -0.02964 D38 -3.09238 0.00094 0.00000 -0.00834 -0.00865 -3.10103 D39 -0.40817 -0.00030 0.00000 0.02400 0.02406 -0.38412 D40 -2.55310 0.00003 0.00000 0.02881 0.02878 -2.52432 D41 1.70444 0.00003 0.00000 0.03238 0.03231 1.73674 D42 -2.53216 -0.00010 0.00000 0.02011 0.02023 -2.51192 D43 1.60610 0.00023 0.00000 0.02492 0.02495 1.63106 D44 -0.41955 0.00023 0.00000 0.02849 0.02848 -0.39106 D45 1.69651 -0.00032 0.00000 0.02192 0.02199 1.71851 D46 -0.44841 0.00001 0.00000 0.02673 0.02672 -0.42170 D47 -2.47406 0.00001 0.00000 0.03029 0.03025 -2.44381 D48 0.73629 -0.00002 0.00000 0.01844 0.01826 0.75455 D49 2.85157 0.00020 0.00000 0.03089 0.03069 2.88227 D50 -1.39952 0.00047 0.00000 0.03319 0.03304 -1.36648 D51 2.86029 0.00000 0.00000 0.02867 0.02865 2.88894 D52 -1.30761 0.00023 0.00000 0.04112 0.04108 -1.26652 D53 0.72449 0.00049 0.00000 0.04342 0.04343 0.76792 D54 -1.38994 -0.00004 0.00000 0.03087 0.03084 -1.35909 D55 0.72535 0.00018 0.00000 0.04332 0.04327 0.76862 D56 2.75744 0.00045 0.00000 0.04563 0.04562 2.80306 D57 -1.03428 -0.00042 0.00000 -0.02867 -0.02846 -1.06274 D58 1.08955 -0.00021 0.00000 -0.02650 -0.02643 1.06312 D59 3.11478 -0.00043 0.00000 -0.02222 -0.02205 3.09273 D60 3.12349 -0.00023 0.00000 -0.03506 -0.03501 3.08848 D61 -1.03587 -0.00002 0.00000 -0.03289 -0.03297 -1.06884 D62 0.98936 -0.00024 0.00000 -0.02862 -0.02859 0.96077 D63 1.09089 -0.00021 0.00000 -0.03800 -0.03792 1.05297 D64 -3.06847 0.00000 0.00000 -0.03583 -0.03588 -3.10435 D65 -1.04324 -0.00022 0.00000 -0.03156 -0.03150 -1.07474 D66 -3.09949 0.00152 0.00000 0.01964 0.01935 -3.08014 D67 0.02264 -0.00061 0.00000 -0.04075 -0.04105 -0.01841 D68 1.05812 0.00142 0.00000 0.01202 0.01191 1.07003 D69 -2.10294 -0.00070 0.00000 -0.04837 -0.04849 -2.15143 D70 -0.96471 0.00114 0.00000 0.01120 0.01109 -0.95362 D71 2.15742 -0.00099 0.00000 -0.04920 -0.04931 2.10811 D72 2.58960 -0.00047 0.00000 0.03173 0.03114 2.62074 D73 -0.74844 -0.00181 0.00000 0.03098 0.03045 -0.71799 D74 -0.53611 0.00116 0.00000 0.08129 0.08155 -0.45456 D75 2.40904 -0.00017 0.00000 0.08054 0.08086 2.48990 D76 0.22246 -0.00105 0.00000 -0.08809 -0.08811 0.13434 D77 2.38419 -0.00122 0.00000 -0.10025 -0.10030 2.28389 D78 -1.89120 -0.00119 0.00000 -0.10088 -0.10077 -1.99197 D79 -2.73568 0.00002 0.00000 -0.08993 -0.09002 -2.82569 D80 -0.57394 -0.00015 0.00000 -0.10209 -0.10221 -0.67615 D81 1.43385 -0.00012 0.00000 -0.10273 -0.10267 1.33118 D82 0.54028 -0.00044 0.00000 0.05909 0.05915 0.59943 D83 -1.58146 -0.00038 0.00000 0.05604 0.05615 -1.52530 D84 2.67603 -0.00020 0.00000 0.05313 0.05316 2.72918 D85 -1.62369 -0.00003 0.00000 0.07006 0.07012 -1.55357 D86 2.53777 0.00004 0.00000 0.06700 0.06713 2.60489 D87 0.51206 0.00022 0.00000 0.06410 0.06413 0.57619 D88 2.64783 -0.00006 0.00000 0.06753 0.06747 2.71530 D89 0.52610 0.00000 0.00000 0.06447 0.06448 0.59057 D90 -1.49961 0.00019 0.00000 0.06157 0.06148 -1.43813 Item Value Threshold Converged? Maximum Force 0.007559 0.000450 NO RMS Force 0.001237 0.000300 NO Maximum Displacement 0.171202 0.001800 NO RMS Displacement 0.037282 0.001200 NO Predicted change in Energy=-4.397540D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.367895 -0.339233 -1.082607 2 6 0 -1.684454 -1.422372 -0.183378 3 6 0 -1.285259 -0.722379 1.077726 4 6 0 -0.752456 0.584184 0.820668 5 6 0 -1.765891 1.629997 0.544463 6 6 0 -2.853391 0.928016 -0.333192 7 1 0 -1.641011 -0.029892 -1.857142 8 1 0 -2.386580 -2.246963 0.032379 9 1 0 -2.225984 2.036086 1.463046 10 1 0 -3.245752 1.650713 -1.068750 11 6 0 2.817522 0.718524 -0.615362 12 6 0 1.416395 1.313654 -0.399313 13 6 0 0.583577 0.423083 0.459035 14 6 0 1.035951 -0.803659 0.969728 15 6 0 2.109081 -1.568629 0.261340 16 6 0 2.742840 -0.788658 -0.905585 17 1 0 3.324939 1.241635 -1.445564 18 1 0 1.492337 2.317296 0.064344 19 1 0 2.897593 -1.871376 0.980140 20 1 0 2.156237 -0.958844 -1.828628 21 1 0 -0.835934 -1.872970 -0.728467 22 1 0 -3.222736 -0.793463 -1.611325 23 1 0 -3.699279 0.647702 0.321300 24 1 0 -1.321358 2.488053 0.009150 25 1 0 0.912032 1.466520 -1.375887 26 1 0 3.436776 0.889215 0.286478 27 1 0 3.756414 -1.181541 -1.106393 28 1 0 1.672422 -2.517572 -0.119406 29 1 0 0.781816 -1.171229 1.959853 30 1 0 -1.847278 -0.935793 1.975474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564895 0.000000 3 C 2.446618 1.496573 0.000000 4 C 2.661728 2.429608 1.434247 0.000000 5 C 2.624429 3.139003 2.459482 1.482250 0.000000 6 C 1.550241 2.629293 2.678345 2.421475 1.563877 7 H 1.106326 2.177699 3.036371 2.887435 2.922076 8 H 2.209746 1.104302 2.151748 3.362611 3.959584 9 H 3.484627 3.868449 2.939824 2.166092 1.104712 10 H 2.175019 3.558846 3.752660 3.305133 2.189263 11 C 5.312789 5.003782 4.666429 3.850321 4.814940 12 C 4.185663 4.140982 3.691342 2.593144 3.334325 13 C 3.415988 2.993721 2.277589 1.393455 2.642714 14 C 4.001742 3.018785 2.325142 2.268639 3.735485 15 C 4.833314 3.822313 3.592237 3.624340 5.032571 16 C 5.133511 4.530354 4.490378 4.133006 5.318005 17 H 5.919396 5.812406 5.610550 4.710966 5.479743 18 H 4.824317 4.913093 4.240472 2.935098 3.364363 19 H 5.858989 4.748740 4.338890 4.402052 5.847863 20 H 4.626904 4.203881 4.510732 4.226133 5.264669 21 H 2.196513 1.104602 2.188169 2.905923 3.841346 22 H 1.103005 2.191089 3.315097 3.730252 3.555696 23 H 2.171998 2.932478 2.876942 2.989510 2.180068 24 H 3.206356 3.931963 3.383790 2.146376 1.104731 25 H 3.755620 4.063190 3.954691 2.893767 3.299354 26 H 6.089145 5.638369 5.051824 4.234155 5.261469 27 H 6.182007 5.523857 5.513590 5.211646 6.412949 28 H 4.690105 3.531596 3.661109 4.047797 5.428171 29 H 4.457517 3.277041 2.291814 2.594843 4.042401 30 H 3.158921 2.218989 1.080445 2.200577 2.938995 6 7 8 9 10 6 C 0.000000 7 H 2.170224 0.000000 8 H 3.229868 3.006920 0.000000 9 H 2.201802 3.953998 4.518530 0.000000 10 H 1.103305 2.453810 4.140355 2.756525 0.000000 11 C 5.681792 4.688354 6.024647 5.611836 6.151246 12 C 4.287675 3.643915 5.227521 4.154180 4.722009 13 C 3.563051 3.243248 4.016593 3.391674 4.301739 14 C 4.452334 3.969387 3.830858 4.352899 5.339692 15 C 5.586844 4.573715 4.552311 5.764621 6.388077 16 C 5.881530 4.549652 5.414553 6.186986 6.468414 17 H 6.285499 5.142650 6.853911 6.316954 6.594188 18 H 4.579681 4.361108 5.989948 3.982631 4.917084 19 H 6.529567 5.660403 5.381617 6.461617 7.371821 20 H 5.558142 3.909330 5.075411 6.245685 6.047205 21 H 3.474463 2.306294 1.767275 4.692088 4.282447 22 H 2.175667 1.773505 2.348102 4.295535 2.503780 23 H 1.105650 3.072655 3.191510 2.324176 1.773121 24 H 2.213152 3.150440 4.853414 1.770999 2.359300 25 H 3.944060 2.998147 5.162753 4.269788 4.173179 26 H 6.320736 5.587825 6.619038 5.896311 6.860955 27 H 6.981231 5.569750 6.337847 7.262522 7.553370 28 H 5.692167 4.493008 4.070844 6.199800 6.516462 29 H 4.783264 4.662852 3.861489 4.424992 5.775560 30 H 3.133047 3.943621 2.405334 3.039419 4.232380 11 12 13 14 15 11 C 0.000000 12 C 1.537535 0.000000 13 C 2.496422 1.491128 0.000000 14 C 2.829054 2.549906 1.403690 0.000000 15 C 2.549816 3.037075 2.516577 1.496195 0.000000 16 C 1.536686 2.536825 2.827175 2.535842 1.540038 17 H 1.104696 2.177698 3.436945 3.905935 3.505626 18 H 2.184992 1.108171 2.137678 3.281519 3.939491 19 H 3.042962 3.773758 3.300115 2.146122 1.109089 20 H 2.173218 2.784700 3.101030 3.018264 2.177620 21 H 4.480666 3.916107 2.949073 2.744311 3.121771 22 H 6.305773 5.237409 4.500489 4.979794 5.704037 23 H 6.584151 5.208924 4.290954 4.994928 6.217134 24 H 4.544401 3.006883 2.845220 4.161128 5.318663 25 H 2.183755 1.109706 2.136254 3.266645 3.650420 26 H 1.107216 2.175408 2.896170 3.016059 2.793636 27 H 2.175517 3.493085 3.884878 3.442963 2.175830 28 H 3.468363 3.849959 3.188672 2.128099 1.111815 29 H 3.787743 3.484680 2.198541 1.086297 2.191918 30 H 5.586552 4.620734 3.170992 3.056468 4.357926 16 17 18 19 20 16 C 0.000000 17 H 2.180024 0.000000 18 H 3.485896 2.606780 0.000000 19 H 2.179951 3.969572 4.512029 0.000000 20 H 1.106831 2.520854 3.841510 3.044914 0.000000 21 H 3.743624 5.246699 4.858777 4.105917 3.316484 22 H 6.007178 6.858656 5.892079 6.733202 5.385901 23 H 6.713365 7.267338 5.459528 7.092146 6.441292 24 H 5.300121 5.025717 2.819411 6.143858 5.229932 25 H 2.942595 2.424366 1.770547 4.542561 2.763224 26 H 2.172055 1.771067 2.422727 2.897024 3.086872 27 H 1.105447 2.484549 4.328802 2.359464 1.769684 28 H 2.180141 4.315222 4.841709 1.768506 2.363293 29 H 3.493238 4.887356 4.033312 2.434451 4.035682 30 H 5.421377 6.572407 5.038654 4.937591 5.522668 21 22 23 24 25 21 H 0.000000 22 H 2.764344 0.000000 23 H 3.956582 2.457455 0.000000 24 H 4.449521 4.124261 3.023052 0.000000 25 H 3.824490 4.717972 4.981475 2.819554 0.000000 26 H 5.188047 7.126161 7.140226 5.027230 3.077511 27 H 4.659459 7.008145 7.808444 6.363499 3.895556 28 H 2.660510 5.400088 6.250468 5.833998 4.246166 29 H 3.215061 5.378890 5.106229 4.649616 4.254625 30 H 3.035196 3.844121 2.945106 3.983183 4.961504 26 27 28 29 30 26 H 0.000000 27 H 2.516006 0.000000 28 H 3.857964 2.664985 0.000000 29 H 3.754254 4.272026 2.632325 0.000000 30 H 5.839914 6.399974 4.390767 2.639661 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.249496 -0.487394 1.256210 2 6 0 1.483671 -1.572208 0.428209 3 6 0 1.240636 -0.969584 -0.919942 4 6 0 0.862420 0.410992 -0.830346 5 6 0 1.982761 1.352763 -0.595897 6 6 0 2.927367 0.625240 0.416101 7 1 0 1.527827 -0.012450 1.947281 8 1 0 2.087651 -2.492684 0.342101 9 1 0 2.536778 1.600169 -1.519069 10 1 0 3.368273 1.371194 1.099063 11 6 0 -2.732325 1.121747 0.351859 12 6 0 -1.258621 1.519681 0.167844 13 6 0 -0.500165 0.449424 -0.541208 14 6 0 -1.075035 -0.762749 -0.954131 15 6 0 -2.270380 -1.314274 -0.243096 16 6 0 -2.861347 -0.343606 0.796269 17 1 0 -3.212747 1.787648 1.090861 18 1 0 -1.184699 2.469483 -0.398242 19 1 0 -3.052285 -1.596891 -0.977147 20 1 0 -2.349056 -0.481878 1.767615 21 1 0 0.558537 -1.857644 0.959998 22 1 0 3.012515 -0.980305 1.881879 23 1 0 3.764367 0.177743 -0.151033 24 1 0 1.621674 2.310091 -0.179281 25 1 0 -0.790283 1.715807 1.154576 26 1 0 -3.278001 1.266675 -0.600591 27 1 0 -3.925028 -0.589533 0.969804 28 1 0 -1.975779 -2.261809 0.258422 29 1 0 -0.817907 -1.262272 -1.883864 30 1 0 1.817286 -1.343534 -1.753607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7402607 0.6648402 0.5904115 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 416.2484420782 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002622 -0.000916 0.001497 Ang= 0.36 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) = 0.907863484687E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000526344 0.000255419 0.000148060 2 6 -0.000278538 -0.000033077 0.000467450 3 6 0.001565118 -0.000517261 0.000793749 4 6 -0.002503490 -0.002076853 -0.001594474 5 6 0.000178573 0.000757020 -0.000052622 6 6 -0.000064808 0.000140811 0.000209045 7 1 -0.000017569 -0.000002102 0.000034972 8 1 0.000109060 0.000096334 0.000045712 9 1 -0.000014951 -0.000108097 0.000072950 10 1 -0.000039499 -0.000026978 -0.000030316 11 6 0.000315293 -0.000310464 -0.000100528 12 6 -0.000036467 -0.000581150 -0.002125736 13 6 0.001399469 -0.000175374 0.004955534 14 6 0.000282906 0.000739214 -0.001309226 15 6 0.000023632 -0.000153867 0.000086451 16 6 0.000042736 0.000176181 -0.000119025 17 1 0.000123162 -0.000117924 0.000006422 18 1 0.000080524 0.000004332 0.000044812 19 1 -0.000050171 0.000380176 0.000225744 20 1 -0.000237074 0.000307304 0.000224878 21 1 -0.000360110 0.000350894 -0.000153500 22 1 -0.000074220 0.000025082 0.000168753 23 1 -0.000120041 0.000032650 0.000002966 24 1 -0.000050970 -0.000149509 0.000066167 25 1 0.000111914 0.000044784 -0.000011947 26 1 -0.000027388 0.000077453 0.000049158 27 1 -0.000119178 -0.000070520 -0.000266591 28 1 0.000523546 0.000037757 0.000055464 29 1 -0.000616993 0.000302910 -0.000740142 30 1 -0.000670810 0.000594855 -0.001154181 ------------------------------------------------------------------- Cartesian Forces: Max 0.004955534 RMS 0.000790384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001537543 RMS 0.000322514 Search for a saddle point. Step number 24 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03668 0.00098 0.00267 0.00387 0.00893 Eigenvalues --- 0.01096 0.01458 0.01771 0.01931 0.02561 Eigenvalues --- 0.02967 0.03065 0.03067 0.03155 0.03165 Eigenvalues --- 0.03269 0.03345 0.03389 0.03417 0.03488 Eigenvalues --- 0.03704 0.04061 0.04139 0.04597 0.04678 Eigenvalues --- 0.05271 0.05845 0.06130 0.06617 0.06675 Eigenvalues --- 0.06759 0.06825 0.06858 0.07210 0.07305 Eigenvalues --- 0.07387 0.07470 0.07578 0.08364 0.08698 Eigenvalues --- 0.08958 0.09515 0.09591 0.09656 0.09983 Eigenvalues --- 0.12264 0.13311 0.14331 0.15392 0.16324 Eigenvalues --- 0.16867 0.20618 0.22909 0.23930 0.24517 Eigenvalues --- 0.24755 0.24878 0.25180 0.25321 0.25401 Eigenvalues --- 0.25404 0.25437 0.25441 0.25463 0.25481 Eigenvalues --- 0.26124 0.26578 0.27058 0.27170 0.27476 Eigenvalues --- 0.27727 0.31322 0.31428 0.34331 0.34496 Eigenvalues --- 0.34529 0.34993 0.38298 0.39515 0.43187 Eigenvalues --- 0.43642 0.49768 0.54289 0.64461 Eigenvectors required to have negative eigenvalues: D26 D73 A17 D37 A44 1 0.25073 0.23985 0.23708 0.21276 0.20510 D28 D25 D23 A18 D66 1 0.17392 0.15445 -0.15072 -0.14572 -0.14451 RFO step: Lambda0=2.383712936D-05 Lambda=-4.65412999D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03470767 RMS(Int)= 0.00046514 Iteration 2 RMS(Cart)= 0.00082551 RMS(Int)= 0.00008621 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00008621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95722 -0.00005 0.00000 0.00021 0.00025 2.95748 R2 2.92953 -0.00027 0.00000 -0.00114 -0.00119 2.92835 R3 2.09065 -0.00004 0.00000 -0.00030 -0.00030 2.09035 R4 2.08438 -0.00003 0.00000 -0.00010 -0.00010 2.08428 R5 2.82811 -0.00040 0.00000 -0.00030 -0.00022 2.82789 R6 2.08683 -0.00013 0.00000 -0.00078 -0.00078 2.08605 R7 2.08740 -0.00034 0.00000 -0.00190 -0.00190 2.08549 R8 2.71033 -0.00060 0.00000 0.00324 0.00324 2.71357 R9 2.04175 -0.00073 0.00000 -0.00229 -0.00229 2.03945 R10 2.80105 0.00038 0.00000 0.00014 0.00012 2.80117 R11 2.63325 0.00141 0.00000 -0.00452 -0.00452 2.62873 R12 2.95530 -0.00057 0.00000 -0.00248 -0.00252 2.95277 R13 2.08760 0.00003 0.00000 -0.00021 -0.00021 2.08739 R14 2.08764 -0.00017 0.00000 -0.00036 -0.00036 2.08728 R15 2.08494 0.00002 0.00000 -0.00052 -0.00052 2.08442 R16 2.08938 0.00009 0.00000 0.00056 0.00056 2.08994 R17 2.90552 0.00003 0.00000 0.00057 0.00064 2.90616 R18 2.90392 -0.00061 0.00000 -0.00151 -0.00148 2.90244 R19 2.08757 0.00000 0.00000 -0.00007 -0.00007 2.08751 R20 2.09233 0.00004 0.00000 -0.00028 -0.00028 2.09205 R21 2.81782 0.00130 0.00000 0.00396 0.00404 2.82186 R22 2.09414 0.00003 0.00000 -0.00049 -0.00049 2.09365 R23 2.09704 -0.00003 0.00000 -0.00014 -0.00014 2.09690 R24 2.65259 -0.00154 0.00000 0.00074 0.00075 2.65334 R25 2.82740 0.00018 0.00000 -0.00097 -0.00106 2.82634 R26 2.05280 -0.00063 0.00000 -0.00109 -0.00109 2.05171 R27 2.91025 -0.00007 0.00000 -0.00112 -0.00121 2.90904 R28 2.09588 0.00001 0.00000 0.00135 0.00135 2.09723 R29 2.10103 -0.00026 0.00000 -0.00275 -0.00275 2.09827 R30 2.09161 -0.00011 0.00000 0.00011 0.00011 2.09172 R31 2.08899 -0.00004 0.00000 -0.00055 -0.00055 2.08844 A1 2.00952 0.00028 0.00000 0.00148 0.00138 2.01091 A2 1.88481 -0.00011 0.00000 -0.00121 -0.00118 1.88363 A3 1.90592 -0.00005 0.00000 -0.00027 -0.00023 1.90568 A4 1.89192 0.00003 0.00000 -0.00028 -0.00026 1.89166 A5 1.90249 -0.00025 0.00000 -0.00094 -0.00089 1.90160 A6 1.86373 0.00009 0.00000 0.00122 0.00121 1.86494 A7 1.85144 0.00009 0.00000 0.00193 0.00195 1.85338 A8 1.92989 -0.00002 0.00000 0.00080 0.00082 1.93071 A9 1.91163 -0.00025 0.00000 -0.00497 -0.00500 1.90663 A10 1.93287 -0.00001 0.00000 -0.00027 -0.00029 1.93258 A11 1.98420 0.00010 0.00000 0.00065 0.00066 1.98486 A12 1.85482 0.00008 0.00000 0.00175 0.00175 1.85657 A13 1.95428 -0.00018 0.00000 -0.00476 -0.00496 1.94932 A14 2.05899 -0.00040 0.00000 -0.00865 -0.00878 2.05022 A15 2.12011 0.00019 0.00000 -0.00323 -0.00343 2.11668 A16 2.00662 0.00023 0.00000 0.01330 0.01316 2.01978 A17 1.87274 0.00061 0.00000 -0.01230 -0.01233 1.86040 A18 2.33056 -0.00078 0.00000 0.00510 0.00513 2.33569 A19 1.83725 0.00016 0.00000 0.00096 0.00075 1.83800 A20 1.97053 -0.00007 0.00000 0.00016 0.00025 1.97078 A21 1.94249 -0.00007 0.00000 -0.00397 -0.00394 1.93855 A22 1.91988 -0.00019 0.00000 0.00117 0.00119 1.92107 A23 1.93534 0.00010 0.00000 -0.00041 -0.00031 1.93502 A24 1.85980 0.00007 0.00000 0.00204 0.00201 1.86181 A25 2.00474 -0.00035 0.00000 -0.00676 -0.00695 1.99779 A26 1.90132 0.00009 0.00000 0.00222 0.00231 1.90363 A27 1.89495 0.00010 0.00000 0.00079 0.00081 1.89577 A28 1.90437 0.00018 0.00000 0.00385 0.00391 1.90828 A29 1.88979 0.00008 0.00000 0.00071 0.00075 1.89054 A30 1.86360 -0.00008 0.00000 -0.00045 -0.00048 1.86312 A31 1.94109 -0.00012 0.00000 -0.00613 -0.00622 1.93487 A32 1.91866 0.00020 0.00000 0.00152 0.00156 1.92022 A33 1.91298 -0.00008 0.00000 0.00156 0.00157 1.91455 A34 1.92285 -0.00010 0.00000 0.00037 0.00038 1.92324 A35 1.90945 0.00013 0.00000 0.00351 0.00354 1.91299 A36 1.85691 -0.00003 0.00000 -0.00052 -0.00054 1.85637 A37 1.93765 0.00030 0.00000 0.00188 0.00187 1.93951 A38 1.92506 -0.00018 0.00000 0.00108 0.00111 1.92617 A39 1.92180 -0.00010 0.00000 -0.00196 -0.00199 1.91981 A40 1.91595 -0.00011 0.00000 0.00170 0.00169 1.91764 A41 1.91241 0.00002 0.00000 -0.00332 -0.00331 1.90909 A42 1.84896 0.00006 0.00000 0.00052 0.00052 1.84948 A43 2.23425 -0.00048 0.00000 0.00317 0.00282 2.23707 A44 1.89190 0.00107 0.00000 -0.00712 -0.00743 1.88447 A45 2.15483 -0.00063 0.00000 0.00080 0.00033 2.15516 A46 2.10101 0.00055 0.00000 0.00608 0.00581 2.10682 A47 2.15548 -0.00078 0.00000 -0.00938 -0.00924 2.14624 A48 2.01124 0.00023 0.00000 0.00244 0.00255 2.01379 A49 1.97683 0.00005 0.00000 -0.00249 -0.00290 1.97393 A50 1.92052 -0.00008 0.00000 -0.00626 -0.00615 1.91437 A51 1.89318 0.00012 0.00000 0.00883 0.00897 1.90215 A52 1.91427 0.00011 0.00000 0.00008 0.00015 1.91442 A53 1.91177 -0.00022 0.00000 -0.00029 -0.00016 1.91161 A54 1.84231 0.00003 0.00000 0.00045 0.00041 1.84272 A55 1.95372 -0.00005 0.00000 -0.00470 -0.00496 1.94876 A56 1.91141 0.00005 0.00000 -0.00120 -0.00114 1.91027 A57 1.91594 -0.00011 0.00000 0.00332 0.00342 1.91935 A58 1.91339 -0.00008 0.00000 -0.00024 -0.00020 1.91319 A59 1.91236 0.00017 0.00000 0.00224 0.00235 1.91471 A60 1.85438 0.00002 0.00000 0.00087 0.00083 1.85522 D1 -0.32685 -0.00018 0.00000 0.00820 0.00823 -0.31863 D2 1.76979 -0.00014 0.00000 0.00948 0.00950 1.77930 D3 -2.47503 -0.00021 0.00000 0.00910 0.00912 -2.46592 D4 1.78958 -0.00003 0.00000 0.00794 0.00793 1.79752 D5 -2.39695 0.00001 0.00000 0.00921 0.00921 -2.38775 D6 -0.35860 -0.00006 0.00000 0.00883 0.00882 -0.34977 D7 -2.47322 -0.00001 0.00000 0.00858 0.00859 -2.46463 D8 -0.37657 0.00003 0.00000 0.00986 0.00987 -0.36670 D9 1.66179 -0.00003 0.00000 0.00948 0.00949 1.67127 D10 0.92537 -0.00003 0.00000 0.01389 0.01386 0.93923 D11 3.06721 0.00003 0.00000 0.01587 0.01585 3.08306 D12 -1.19268 0.00003 0.00000 0.01696 0.01697 -1.17571 D13 -1.18720 -0.00010 0.00000 0.01466 0.01466 -1.17255 D14 0.95464 -0.00005 0.00000 0.01664 0.01664 0.97128 D15 2.97793 -0.00004 0.00000 0.01773 0.01776 2.99569 D16 3.07356 -0.00009 0.00000 0.01387 0.01385 3.08740 D17 -1.06778 -0.00004 0.00000 0.01584 0.01583 -1.05196 D18 0.95551 -0.00003 0.00000 0.01693 0.01695 0.97246 D19 -0.71148 0.00022 0.00000 -0.00527 -0.00526 -0.71673 D20 1.87858 -0.00034 0.00000 -0.03377 -0.03371 1.84487 D21 -2.80618 0.00019 0.00000 -0.00725 -0.00726 -2.81344 D22 -0.21612 -0.00037 0.00000 -0.03575 -0.03571 -0.25184 D23 1.39024 0.00003 0.00000 -0.00975 -0.00976 1.38048 D24 -2.30289 -0.00053 0.00000 -0.03825 -0.03821 -2.34110 D25 1.37041 -0.00031 0.00000 -0.01588 -0.01591 1.35450 D26 -1.42540 -0.00027 0.00000 -0.03038 -0.03035 -1.45575 D27 -1.19764 0.00049 0.00000 0.01574 0.01573 -1.18191 D28 2.28973 0.00053 0.00000 0.00124 0.00129 2.29102 D29 -0.68399 0.00004 0.00000 0.03184 0.03187 -0.65211 D30 1.41064 -0.00013 0.00000 0.03398 0.03395 1.44460 D31 -2.78191 -0.00015 0.00000 0.03390 0.03393 -2.74798 D32 1.99493 0.00045 0.00000 0.04759 0.04769 2.04262 D33 -2.19362 0.00027 0.00000 0.04973 0.04977 -2.14385 D34 -0.10298 0.00026 0.00000 0.04966 0.04974 -0.05324 D35 2.67433 -0.00059 0.00000 -0.04705 -0.04710 2.62723 D36 -0.39706 -0.00003 0.00000 0.00302 0.00291 -0.39415 D37 -0.02964 -0.00094 0.00000 -0.06652 -0.06641 -0.09605 D38 -3.10103 -0.00037 0.00000 -0.01645 -0.01640 -3.11743 D39 -0.38412 -0.00001 0.00000 -0.03330 -0.03325 -0.41737 D40 -2.52432 -0.00002 0.00000 -0.03439 -0.03435 -2.55868 D41 1.73674 -0.00006 0.00000 -0.03629 -0.03629 1.70045 D42 -2.51192 0.00008 0.00000 -0.03471 -0.03466 -2.54658 D43 1.63106 0.00008 0.00000 -0.03580 -0.03576 1.59529 D44 -0.39106 0.00004 0.00000 -0.03771 -0.03770 -0.42876 D45 1.71851 0.00005 0.00000 -0.03771 -0.03769 1.68082 D46 -0.42170 0.00005 0.00000 -0.03879 -0.03879 -0.46049 D47 -2.44381 0.00001 0.00000 -0.04070 -0.04073 -2.48454 D48 0.75455 0.00012 0.00000 0.00750 0.00750 0.76204 D49 2.88227 0.00006 0.00000 0.01166 0.01167 2.89393 D50 -1.36648 -0.00004 0.00000 0.01177 0.01178 -1.35470 D51 2.88894 0.00005 0.00000 0.00488 0.00487 2.89382 D52 -1.26652 -0.00001 0.00000 0.00904 0.00904 -1.25748 D53 0.76792 -0.00010 0.00000 0.00915 0.00915 0.77707 D54 -1.35909 0.00008 0.00000 0.00604 0.00605 -1.35305 D55 0.76862 0.00002 0.00000 0.01020 0.01022 0.77884 D56 2.80306 -0.00007 0.00000 0.01031 0.01033 2.81339 D57 -1.06274 0.00014 0.00000 -0.01914 -0.01909 -1.08183 D58 1.06312 0.00004 0.00000 -0.02341 -0.02341 1.03972 D59 3.09273 0.00004 0.00000 -0.02114 -0.02110 3.07164 D60 3.08848 0.00003 0.00000 -0.01717 -0.01713 3.07135 D61 -1.06884 -0.00006 0.00000 -0.02144 -0.02145 -1.09030 D62 0.96077 -0.00007 0.00000 -0.01917 -0.01915 0.94162 D63 1.05297 0.00005 0.00000 -0.01881 -0.01879 1.03418 D64 -3.10435 -0.00004 0.00000 -0.02308 -0.02311 -3.12746 D65 -1.07474 -0.00005 0.00000 -0.02081 -0.02080 -1.09554 D66 -3.08014 0.00020 0.00000 0.03407 0.03418 -3.04596 D67 -0.01841 -0.00039 0.00000 -0.02316 -0.02315 -0.04156 D68 1.07003 0.00030 0.00000 0.03029 0.03037 1.10039 D69 -2.15143 -0.00028 0.00000 -0.02693 -0.02697 -2.17840 D70 -0.95362 0.00028 0.00000 0.03060 0.03068 -0.92294 D71 2.10811 -0.00031 0.00000 -0.02662 -0.02666 2.08145 D72 2.62074 0.00001 0.00000 0.00206 0.00223 2.62297 D73 -0.71799 0.00013 0.00000 -0.00304 -0.00291 -0.72089 D74 -0.45456 0.00055 0.00000 0.04920 0.04921 -0.40535 D75 2.48990 0.00066 0.00000 0.04410 0.04408 2.53398 D76 0.13434 -0.00020 0.00000 -0.05556 -0.05555 0.07879 D77 2.28389 -0.00009 0.00000 -0.06195 -0.06199 2.22190 D78 -1.99197 -0.00004 0.00000 -0.05985 -0.05984 -2.05180 D79 -2.82569 -0.00019 0.00000 -0.04952 -0.04946 -2.87516 D80 -0.67615 -0.00008 0.00000 -0.05591 -0.05590 -0.73205 D81 1.33118 -0.00003 0.00000 -0.05381 -0.05375 1.27743 D82 0.59943 0.00025 0.00000 0.04270 0.04266 0.64208 D83 -1.52530 0.00027 0.00000 0.04753 0.04753 -1.47777 D84 2.72918 0.00019 0.00000 0.04533 0.04529 2.77448 D85 -1.55357 0.00024 0.00000 0.05255 0.05257 -1.50100 D86 2.60489 0.00027 0.00000 0.05738 0.05745 2.66234 D87 0.57619 0.00018 0.00000 0.05518 0.05521 0.63140 D88 2.71530 0.00027 0.00000 0.05213 0.05208 2.76738 D89 0.59057 0.00029 0.00000 0.05696 0.05695 0.64752 D90 -1.43813 0.00021 0.00000 0.05476 0.05471 -1.38342 Item Value Threshold Converged? Maximum Force 0.001538 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.141608 0.001800 NO RMS Displacement 0.034700 0.001200 NO Predicted change in Energy=-2.427697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.379325 -0.316829 -1.090860 2 6 0 -1.665616 -1.409886 -0.227633 3 6 0 -1.263899 -0.737874 1.047671 4 6 0 -0.751402 0.582825 0.812983 5 6 0 -1.767108 1.629417 0.547940 6 6 0 -2.869998 0.926816 -0.307349 7 1 0 -1.669242 0.019242 -1.869605 8 1 0 -2.348509 -2.253540 -0.026434 9 1 0 -2.209812 2.042906 1.471618 10 1 0 -3.299875 1.653460 -1.017183 11 6 0 2.819723 0.704677 -0.622787 12 6 0 1.420855 1.306353 -0.407840 13 6 0 0.589589 0.434191 0.474301 14 6 0 1.031410 -0.797019 0.984565 15 6 0 2.120505 -1.560699 0.300760 16 6 0 2.730251 -0.804537 -0.893464 17 1 0 3.325229 1.213453 -1.462957 18 1 0 1.500662 2.320047 0.032074 19 1 0 2.917550 -1.810496 1.031506 20 1 0 2.116625 -0.981101 -1.797615 21 1 0 -0.816590 -1.825824 -0.796907 22 1 0 -3.236840 -0.771468 -1.614761 23 1 0 -3.689504 0.617968 0.368033 24 1 0 -1.326337 2.480632 -0.000849 25 1 0 0.909719 1.436634 -1.384083 26 1 0 3.445092 0.885040 0.272748 27 1 0 3.734562 -1.208189 -1.116599 28 1 0 1.716255 -2.535528 -0.044471 29 1 0 0.753195 -1.163038 1.968136 30 1 0 -1.836489 -0.967529 1.933186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565029 0.000000 3 C 2.448422 1.496454 0.000000 4 C 2.661603 2.426843 1.435959 0.000000 5 C 2.616935 3.138340 2.471238 1.482316 0.000000 6 C 1.549614 2.630032 2.680826 2.421141 1.562541 7 H 1.106168 2.176808 3.041057 2.890733 2.906332 8 H 2.210159 1.103892 2.151122 3.361598 3.968033 9 H 3.487603 3.886563 2.967696 2.166240 1.104600 10 H 2.175978 3.560658 3.758631 3.315190 2.190791 11 C 5.319086 4.974514 4.641912 3.850872 4.823356 12 C 4.188389 4.115426 3.674953 2.594725 3.343799 13 C 3.439216 2.996544 2.266695 1.391062 2.643484 14 C 4.021329 3.019764 2.296938 2.260935 3.729602 15 C 4.871580 3.825788 3.562177 3.620071 5.035024 16 C 5.136594 4.487028 4.441360 4.118087 5.313004 17 H 5.917952 5.772041 5.583101 4.711317 5.490776 18 H 4.823732 4.899506 4.245599 2.949499 3.379557 19 H 5.898505 4.769834 4.316861 4.385994 5.832053 20 H 4.599383 4.117528 4.425240 4.181705 5.234483 21 H 2.192171 1.103595 2.187736 2.897859 3.827635 22 H 1.102951 2.190993 3.313936 3.729002 3.549879 23 H 2.172275 2.926283 2.860730 2.971810 2.179679 24 H 3.181619 3.911863 3.385569 2.143488 1.104543 25 H 3.738773 4.009039 3.920016 2.883645 3.306853 26 H 6.101455 5.624624 5.040729 4.241903 5.272272 27 H 6.178577 5.476574 5.467163 5.201432 6.410232 28 H 4.774027 3.568987 3.647691 4.068007 5.461825 29 H 4.459396 3.276123 2.257584 2.578028 4.020781 30 H 3.140531 2.212242 1.079231 2.199061 2.944122 6 7 8 9 10 6 C 0.000000 7 H 2.169366 0.000000 8 H 3.235047 3.004035 0.000000 9 H 2.201414 3.943501 4.552235 0.000000 10 H 1.103028 2.460946 4.141417 2.744820 0.000000 11 C 5.702787 4.709054 5.984757 5.610135 6.205258 12 C 4.308778 3.652686 5.198694 4.154108 4.772533 13 C 3.580837 3.281523 4.013360 3.379238 4.340400 14 C 4.456640 4.013240 3.816730 4.336809 5.363942 15 C 5.609158 4.644231 4.534223 5.754001 6.438037 16 C 5.891002 4.581158 5.352117 6.172987 6.513024 17 H 6.308599 5.151334 6.802569 6.319525 6.654647 18 H 4.599888 4.354122 5.978063 3.989575 4.958874 19 H 6.540728 5.727394 5.389518 6.429016 7.406247 20 H 5.543234 3.916460 4.969266 6.208909 6.073587 21 H 3.468887 2.298253 1.767299 4.696205 4.280262 22 H 2.174412 1.774128 2.347009 4.301305 2.498269 23 H 1.105947 3.073590 3.193654 2.331917 1.772817 24 H 2.211600 3.109385 4.843333 1.772086 2.368966 25 H 3.963020 2.982578 5.106529 4.272477 4.231112 26 H 6.341815 5.612102 6.595908 5.895412 6.910063 27 H 6.988086 5.592380 6.267773 7.252866 7.594882 28 H 5.752447 4.617311 4.074574 6.218890 6.607220 29 H 4.761602 4.689803 3.845527 4.393634 5.768203 30 H 3.110737 3.932291 2.399188 3.068410 4.209010 11 12 13 14 15 11 C 0.000000 12 C 1.537872 0.000000 13 C 2.500053 1.493266 0.000000 14 C 2.834913 2.552378 1.404085 0.000000 15 C 2.544361 3.035064 2.520597 1.495635 0.000000 16 C 1.535903 2.531049 2.826246 2.532412 1.539396 17 H 1.104661 2.179115 3.441503 3.910750 3.501139 18 H 2.185906 1.107912 2.140577 3.292952 3.939110 19 H 3.012033 3.745204 3.281539 2.141696 1.109805 20 H 2.171731 2.765504 3.081637 2.992006 2.176953 21 H 4.433569 3.868859 2.949742 2.765355 3.146696 22 H 6.312288 5.241004 4.523201 4.997510 5.743975 23 H 6.584776 5.214558 4.284355 4.966822 6.205426 24 H 4.553091 3.015234 2.843318 4.156081 5.320154 25 H 2.182533 1.109632 2.135641 3.257991 3.645367 26 H 1.107068 2.176749 2.897893 3.026857 2.781538 27 H 2.177116 3.489771 3.888346 3.448331 2.176775 28 H 3.471458 3.870317 3.218343 2.133153 1.110358 29 H 3.804179 3.491264 2.193046 1.085719 2.192673 30 H 5.568625 4.610991 3.158959 3.025525 4.321397 16 17 18 19 20 16 C 0.000000 17 H 2.179589 0.000000 18 H 3.483036 2.605516 0.000000 19 H 2.180032 3.941169 4.479712 0.000000 20 H 1.106888 2.527605 3.824232 3.055044 0.000000 21 H 3.692213 5.180298 4.821318 4.157779 3.212277 22 H 6.010619 6.857383 5.891812 6.779293 5.360687 23 H 6.695383 7.274173 5.472454 7.070416 6.399857 24 H 5.295754 5.037913 2.831747 6.122916 5.202494 25 H 2.928804 2.427080 1.770630 4.517776 2.733692 26 H 2.173872 1.770563 2.428575 2.849549 3.087670 27 H 1.105154 2.480296 4.331075 2.375844 1.770049 28 H 2.178373 4.319232 4.860962 1.768193 2.376984 29 H 3.496574 4.902598 4.054494 2.445590 4.009105 30 H 5.373233 6.552390 5.055587 4.911670 5.435639 21 22 23 24 25 21 H 0.000000 22 H 2.763722 0.000000 23 H 3.947510 2.463110 0.000000 24 H 4.408981 4.102547 3.031526 0.000000 25 H 3.737452 4.703496 4.989285 2.828995 0.000000 26 H 5.162836 7.138271 7.140228 5.038581 3.078548 27 H 4.603984 7.002810 7.788179 6.361210 3.878966 28 H 2.735899 5.487337 6.271915 5.866953 4.268856 29 H 3.247919 5.376882 5.046769 4.634402 4.245016 30 H 3.038137 3.819340 2.897787 3.986297 4.932133 26 27 28 29 30 26 H 0.000000 27 H 2.528969 0.000000 28 H 3.845750 2.642888 0.000000 29 H 3.783553 4.290243 2.619504 0.000000 30 H 5.838165 6.355763 4.357951 2.597289 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267577 -0.478695 1.252414 2 6 0 1.459760 -1.560962 0.461563 3 6 0 1.208126 -0.984356 -0.896223 4 6 0 0.860069 0.406997 -0.825711 5 6 0 1.988932 1.342291 -0.606273 6 6 0 2.950748 0.604047 0.379345 7 1 0 1.571279 0.023694 1.949824 8 1 0 2.036636 -2.499157 0.386849 9 1 0 2.523934 1.596991 -1.538497 10 1 0 3.437263 1.343533 1.037473 11 6 0 -2.728493 1.121714 0.374547 12 6 0 -1.255151 1.519507 0.184619 13 6 0 -0.503217 0.462214 -0.554684 14 6 0 -1.076028 -0.752304 -0.964912 15 6 0 -2.285325 -1.298199 -0.274605 16 6 0 -2.847377 -0.349437 0.799495 17 1 0 -3.202715 1.775760 1.127948 18 1 0 -1.182781 2.482538 -0.358337 19 1 0 -3.072982 -1.524088 -1.023096 20 1 0 -2.304547 -0.503022 1.751833 21 1 0 0.538505 -1.805667 1.017738 22 1 0 3.033821 -0.977327 1.869453 23 1 0 3.754124 0.126018 -0.211581 24 1 0 1.636645 2.295099 -0.172608 25 1 0 -0.777582 1.689006 1.171777 26 1 0 -3.282865 1.281418 -0.570315 27 1 0 -3.904710 -0.599750 1.001371 28 1 0 -2.026888 -2.273084 0.189834 29 1 0 -0.801818 -1.252714 -1.888592 30 1 0 1.786955 -1.376153 -1.718530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7484854 0.6637193 0.5911041 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 416.4164921746 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000010 -0.001668 0.002091 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.905000490375E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093925 0.000027545 -0.000240232 2 6 -0.000725148 0.000103244 -0.000152304 3 6 0.001406726 -0.000750512 0.000326111 4 6 -0.001255963 0.000607372 -0.001659566 5 6 -0.000035800 -0.000104793 -0.000057073 6 6 0.000152565 -0.000197778 0.000529929 7 1 -0.000074885 0.000032815 -0.000128774 8 1 -0.000010371 -0.000062925 -0.000044012 9 1 0.000017518 -0.000050343 0.000064683 10 1 0.000083650 0.000073812 -0.000054429 11 6 -0.000110064 0.000064793 -0.000108645 12 6 -0.000091848 0.000067751 0.000106609 13 6 0.001467367 0.002043264 0.000361045 14 6 -0.002138736 -0.001772614 0.000072811 15 6 0.000160351 -0.000290619 -0.000027575 16 6 0.000269460 -0.000096974 -0.000123430 17 1 0.000017552 0.000012719 0.000027660 18 1 0.000165330 -0.000000392 0.000034293 19 1 0.000008344 0.000240873 0.000047321 20 1 -0.000147362 0.000099923 0.000078555 21 1 0.000269995 -0.000071413 -0.000038337 22 1 -0.000052252 -0.000064631 0.000043435 23 1 -0.000146887 0.000084467 -0.000092989 24 1 -0.000061626 0.000155270 0.000072470 25 1 -0.000042363 0.000094305 0.000025292 26 1 -0.000064495 -0.000005862 0.000024390 27 1 -0.000063808 -0.000068693 -0.000157890 28 1 0.000068630 -0.000253229 0.000077869 29 1 0.001207913 0.000031604 0.000823135 30 1 -0.000367716 0.000051020 0.000169649 ------------------------------------------------------------------- Cartesian Forces: Max 0.002138736 RMS 0.000532738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001641573 RMS 0.000251281 Search for a saddle point. Step number 25 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03837 0.00081 0.00260 0.00378 0.00889 Eigenvalues --- 0.01088 0.01424 0.01773 0.01922 0.02549 Eigenvalues --- 0.02968 0.03065 0.03067 0.03155 0.03165 Eigenvalues --- 0.03270 0.03349 0.03388 0.03417 0.03488 Eigenvalues --- 0.03701 0.04059 0.04139 0.04596 0.04677 Eigenvalues --- 0.05267 0.05849 0.06132 0.06618 0.06676 Eigenvalues --- 0.06759 0.06824 0.06859 0.07220 0.07307 Eigenvalues --- 0.07388 0.07471 0.07587 0.08365 0.08697 Eigenvalues --- 0.08960 0.09516 0.09591 0.09656 0.09997 Eigenvalues --- 0.12260 0.13320 0.14308 0.15290 0.16351 Eigenvalues --- 0.16842 0.20554 0.22867 0.23928 0.24517 Eigenvalues --- 0.24750 0.24871 0.25178 0.25318 0.25401 Eigenvalues --- 0.25404 0.25437 0.25441 0.25463 0.25480 Eigenvalues --- 0.26121 0.26574 0.27048 0.27169 0.27472 Eigenvalues --- 0.27724 0.31322 0.31426 0.34328 0.34494 Eigenvalues --- 0.34529 0.34993 0.38284 0.39509 0.43195 Eigenvalues --- 0.43648 0.49703 0.54299 0.64421 Eigenvectors required to have negative eigenvalues: D26 A17 D73 D37 A44 1 -0.25556 -0.24311 -0.23711 -0.23150 -0.21148 D28 D66 D25 A18 D68 1 -0.16987 0.16235 -0.15605 0.15061 0.14751 RFO step: Lambda0=7.235961641D-05 Lambda=-2.27628108D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03326025 RMS(Int)= 0.00066576 Iteration 2 RMS(Cart)= 0.00087020 RMS(Int)= 0.00011387 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00011387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95748 0.00012 0.00000 0.00105 0.00105 2.95852 R2 2.92835 0.00017 0.00000 0.00099 0.00099 2.92934 R3 2.09035 0.00005 0.00000 -0.00022 -0.00022 2.09014 R4 2.08428 0.00005 0.00000 -0.00003 -0.00003 2.08425 R5 2.82789 0.00039 0.00000 -0.00016 -0.00016 2.82773 R6 2.08605 0.00005 0.00000 -0.00010 -0.00010 2.08595 R7 2.08549 0.00025 0.00000 0.00078 0.00078 2.08628 R8 2.71357 0.00041 0.00000 -0.00089 -0.00088 2.71269 R9 2.03945 0.00032 0.00000 0.00062 0.00062 2.04007 R10 2.80117 -0.00011 0.00000 -0.00039 -0.00039 2.80078 R11 2.62873 0.00036 0.00000 0.00291 0.00291 2.63164 R12 2.95277 -0.00007 0.00000 -0.00028 -0.00028 2.95249 R13 2.08739 0.00003 0.00000 -0.00019 -0.00019 2.08720 R14 2.08728 0.00006 0.00000 0.00077 0.00077 2.08805 R15 2.08442 0.00005 0.00000 0.00033 0.00033 2.08475 R16 2.08994 0.00003 0.00000 -0.00010 -0.00010 2.08983 R17 2.90616 -0.00006 0.00000 0.00041 0.00045 2.90661 R18 2.90244 0.00036 0.00000 0.00096 0.00095 2.90339 R19 2.08751 -0.00001 0.00000 -0.00047 -0.00047 2.08704 R20 2.09205 -0.00002 0.00000 -0.00005 -0.00005 2.09201 R21 2.82186 -0.00022 0.00000 0.00076 0.00089 2.82275 R22 2.09365 0.00003 0.00000 -0.00008 -0.00008 2.09357 R23 2.09690 0.00001 0.00000 0.00022 0.00022 2.09712 R24 2.65334 0.00164 0.00000 -0.00133 -0.00126 2.65207 R25 2.82634 0.00029 0.00000 0.00177 0.00169 2.82803 R26 2.05171 0.00043 0.00000 0.00059 0.00059 2.05231 R27 2.90904 0.00033 0.00000 -0.00115 -0.00129 2.90774 R28 2.09723 -0.00002 0.00000 0.00081 0.00081 2.09804 R29 2.09827 0.00017 0.00000 -0.00054 -0.00054 2.09774 R30 2.09172 0.00000 0.00000 0.00005 0.00005 2.09177 R31 2.08844 0.00000 0.00000 -0.00069 -0.00069 2.08775 A1 2.01091 -0.00006 0.00000 -0.00305 -0.00308 2.00782 A2 1.88363 0.00010 0.00000 0.00167 0.00167 1.88530 A3 1.90568 -0.00004 0.00000 0.00029 0.00031 1.90599 A4 1.89166 -0.00004 0.00000 0.00064 0.00065 1.89232 A5 1.90160 0.00007 0.00000 0.00068 0.00069 1.90228 A6 1.86494 -0.00002 0.00000 -0.00004 -0.00004 1.86489 A7 1.85338 0.00004 0.00000 -0.00289 -0.00294 1.85044 A8 1.93071 0.00000 0.00000 0.00005 0.00006 1.93077 A9 1.90663 0.00003 0.00000 0.00256 0.00257 1.90920 A10 1.93258 -0.00001 0.00000 0.00119 0.00121 1.93379 A11 1.98486 -0.00006 0.00000 -0.00112 -0.00111 1.98375 A12 1.85657 0.00000 0.00000 0.00030 0.00029 1.85686 A13 1.94932 -0.00014 0.00000 -0.00298 -0.00303 1.94629 A14 2.05022 -0.00010 0.00000 0.00306 0.00307 2.05328 A15 2.11668 0.00004 0.00000 0.00305 0.00306 2.11974 A16 2.01978 0.00015 0.00000 -0.00395 -0.00399 2.01579 A17 1.86040 -0.00111 0.00000 0.00506 0.00505 1.86545 A18 2.33569 0.00104 0.00000 0.00282 0.00280 2.33849 A19 1.83800 -0.00005 0.00000 -0.00133 -0.00136 1.83664 A20 1.97078 -0.00007 0.00000 0.00225 0.00226 1.97304 A21 1.93855 0.00011 0.00000 -0.00099 -0.00098 1.93756 A22 1.92107 0.00003 0.00000 0.00171 0.00172 1.92278 A23 1.93502 0.00002 0.00000 -0.00052 -0.00052 1.93451 A24 1.86181 -0.00004 0.00000 -0.00106 -0.00106 1.86075 A25 1.99779 0.00012 0.00000 -0.00022 -0.00024 1.99755 A26 1.90363 -0.00005 0.00000 0.00037 0.00037 1.90400 A27 1.89577 0.00000 0.00000 -0.00023 -0.00023 1.89554 A28 1.90828 -0.00011 0.00000 -0.00086 -0.00085 1.90743 A29 1.89054 0.00005 0.00000 0.00143 0.00142 1.89196 A30 1.86312 -0.00001 0.00000 -0.00049 -0.00050 1.86262 A31 1.93487 0.00017 0.00000 -0.00044 -0.00064 1.93423 A32 1.92022 -0.00014 0.00000 0.00008 0.00025 1.92047 A33 1.91455 0.00000 0.00000 -0.00008 -0.00013 1.91443 A34 1.92324 0.00000 0.00000 0.00232 0.00237 1.92561 A35 1.91299 -0.00008 0.00000 -0.00203 -0.00196 1.91103 A36 1.85637 0.00003 0.00000 0.00015 0.00012 1.85649 A37 1.93951 -0.00013 0.00000 0.00293 0.00265 1.94217 A38 1.92617 0.00009 0.00000 -0.00102 -0.00096 1.92521 A39 1.91981 -0.00008 0.00000 -0.00025 -0.00016 1.91965 A40 1.91764 0.00012 0.00000 0.00078 0.00086 1.91850 A41 1.90909 0.00002 0.00000 -0.00249 -0.00240 1.90670 A42 1.84948 -0.00001 0.00000 -0.00013 -0.00017 1.84931 A43 2.23707 0.00029 0.00000 -0.01235 -0.01226 2.22481 A44 1.88447 -0.00066 0.00000 0.00360 0.00367 1.88814 A45 2.15516 0.00034 0.00000 0.00662 0.00628 2.16144 A46 2.10682 -0.00049 0.00000 -0.00294 -0.00348 2.10334 A47 2.14624 0.00078 0.00000 0.00743 0.00767 2.15391 A48 2.01379 -0.00039 0.00000 -0.00607 -0.00583 2.00796 A49 1.97393 0.00002 0.00000 -0.00296 -0.00376 1.97016 A50 1.91437 -0.00004 0.00000 -0.00289 -0.00263 1.91174 A51 1.90215 0.00000 0.00000 0.00290 0.00312 1.90527 A52 1.91442 -0.00009 0.00000 -0.00235 -0.00217 1.91225 A53 1.91161 0.00010 0.00000 0.00486 0.00511 1.91672 A54 1.84272 0.00001 0.00000 0.00077 0.00067 1.84339 A55 1.94876 0.00013 0.00000 -0.00896 -0.00949 1.93926 A56 1.91027 -0.00006 0.00000 0.00163 0.00181 1.91208 A57 1.91935 -0.00002 0.00000 0.00336 0.00349 1.92284 A58 1.91319 -0.00001 0.00000 0.00112 0.00116 1.91435 A59 1.91471 -0.00007 0.00000 0.00253 0.00280 1.91751 A60 1.85522 0.00002 0.00000 0.00083 0.00074 1.85596 D1 -0.31863 0.00004 0.00000 0.01195 0.01194 -0.30669 D2 1.77930 0.00005 0.00000 0.01166 0.01165 1.79095 D3 -2.46592 0.00007 0.00000 0.01358 0.01358 -2.45234 D4 1.79752 0.00002 0.00000 0.01199 0.01198 1.80950 D5 -2.38775 0.00003 0.00000 0.01171 0.01170 -2.37605 D6 -0.34977 0.00005 0.00000 0.01362 0.01362 -0.33615 D7 -2.46463 0.00003 0.00000 0.01301 0.01300 -2.45162 D8 -0.36670 0.00004 0.00000 0.01272 0.01272 -0.35398 D9 1.67127 0.00006 0.00000 0.01464 0.01465 1.68592 D10 0.93923 0.00010 0.00000 0.00368 0.00366 0.94290 D11 3.08306 0.00000 0.00000 0.00268 0.00268 3.08573 D12 -1.17571 -0.00004 0.00000 0.00217 0.00216 -1.17355 D13 -1.17255 0.00004 0.00000 0.00309 0.00308 -1.16947 D14 0.97128 -0.00006 0.00000 0.00210 0.00210 0.97337 D15 2.99569 -0.00010 0.00000 0.00158 0.00158 2.99727 D16 3.08740 0.00006 0.00000 0.00242 0.00241 3.08981 D17 -1.05196 -0.00005 0.00000 0.00143 0.00142 -1.05053 D18 0.97246 -0.00008 0.00000 0.00091 0.00091 0.97337 D19 -0.71673 0.00017 0.00000 -0.01830 -0.01830 -0.73504 D20 1.84487 -0.00013 0.00000 -0.01253 -0.01254 1.83233 D21 -2.81344 0.00015 0.00000 -0.01727 -0.01726 -2.83071 D22 -0.25184 -0.00015 0.00000 -0.01150 -0.01150 -0.26334 D23 1.38048 0.00019 0.00000 -0.01774 -0.01775 1.36273 D24 -2.34110 -0.00010 0.00000 -0.01198 -0.01199 -2.35308 D25 1.35450 -0.00011 0.00000 0.01014 0.01012 1.36461 D26 -1.45575 -0.00054 0.00000 0.00019 0.00018 -1.45557 D27 -1.18191 0.00026 0.00000 0.00423 0.00421 -1.17770 D28 2.29102 -0.00018 0.00000 -0.00572 -0.00572 2.28530 D29 -0.65211 0.00002 0.00000 0.00753 0.00754 -0.64457 D30 1.44460 -0.00001 0.00000 0.01002 0.01002 1.45462 D31 -2.74798 -0.00004 0.00000 0.00950 0.00951 -2.73847 D32 2.04262 -0.00001 0.00000 0.02081 0.02081 2.06343 D33 -2.14385 -0.00004 0.00000 0.02330 0.02329 -2.12056 D34 -0.05324 -0.00007 0.00000 0.02278 0.02278 -0.03047 D35 2.62723 -0.00014 0.00000 -0.01511 -0.01507 2.61216 D36 -0.39415 0.00014 0.00000 0.00385 0.00384 -0.39031 D37 -0.09605 -0.00029 0.00000 -0.02592 -0.02591 -0.12196 D38 -3.11743 -0.00001 0.00000 -0.00696 -0.00700 -3.12442 D39 -0.41737 -0.00013 0.00000 -0.01235 -0.01235 -0.42972 D40 -2.55868 -0.00005 0.00000 -0.01202 -0.01202 -2.57070 D41 1.70045 -0.00001 0.00000 -0.01176 -0.01176 1.68869 D42 -2.54658 -0.00003 0.00000 -0.01519 -0.01518 -2.56176 D43 1.59529 0.00004 0.00000 -0.01485 -0.01485 1.58044 D44 -0.42876 0.00008 0.00000 -0.01459 -0.01459 -0.44335 D45 1.68082 -0.00001 0.00000 -0.01463 -0.01462 1.66620 D46 -0.46049 0.00006 0.00000 -0.01429 -0.01430 -0.47478 D47 -2.48454 0.00010 0.00000 -0.01403 -0.01403 -2.49857 D48 0.76204 -0.00010 0.00000 -0.02953 -0.02955 0.73250 D49 2.89393 0.00002 0.00000 -0.02725 -0.02731 2.86662 D50 -1.35470 0.00001 0.00000 -0.02816 -0.02817 -1.38288 D51 2.89382 -0.00008 0.00000 -0.02684 -0.02681 2.86700 D52 -1.25748 0.00004 0.00000 -0.02455 -0.02457 -1.28205 D53 0.77707 0.00003 0.00000 -0.02546 -0.02544 0.75163 D54 -1.35305 -0.00012 0.00000 -0.02665 -0.02659 -1.37964 D55 0.77884 0.00001 0.00000 -0.02437 -0.02436 0.75449 D56 2.81339 0.00000 0.00000 -0.02528 -0.02522 2.78817 D57 -1.08183 -0.00014 0.00000 -0.01655 -0.01630 -1.09813 D58 1.03972 -0.00010 0.00000 -0.01992 -0.01983 1.01988 D59 3.07164 -0.00012 0.00000 -0.01603 -0.01585 3.05578 D60 3.07135 -0.00008 0.00000 -0.01793 -0.01780 3.05355 D61 -1.09030 -0.00005 0.00000 -0.02130 -0.02133 -1.11162 D62 0.94162 -0.00006 0.00000 -0.01741 -0.01735 0.92427 D63 1.03418 -0.00007 0.00000 -0.01827 -0.01817 1.01602 D64 -3.12746 -0.00004 0.00000 -0.02164 -0.02170 3.13403 D65 -1.09554 -0.00006 0.00000 -0.01775 -0.01772 -1.11326 D66 -3.04596 0.00051 0.00000 0.05124 0.05121 -2.99475 D67 -0.04156 0.00013 0.00000 0.02912 0.02910 -0.01246 D68 1.10039 0.00040 0.00000 0.05002 0.05004 1.15043 D69 -2.17840 0.00002 0.00000 0.02790 0.02793 -2.15047 D70 -0.92294 0.00033 0.00000 0.05116 0.05112 -0.87182 D71 2.08145 -0.00004 0.00000 0.02905 0.02902 2.11047 D72 2.62297 -0.00023 0.00000 0.00326 0.00323 2.62620 D73 -0.72089 -0.00091 0.00000 -0.00715 -0.00724 -0.72813 D74 -0.40535 0.00003 0.00000 0.02272 0.02286 -0.38249 D75 2.53398 -0.00065 0.00000 0.01231 0.01239 2.54637 D76 0.07879 -0.00018 0.00000 -0.07048 -0.07043 0.00836 D77 2.22190 -0.00031 0.00000 -0.07773 -0.07776 2.14414 D78 -2.05180 -0.00032 0.00000 -0.07678 -0.07667 -2.12847 D79 -2.87516 0.00032 0.00000 -0.06230 -0.06229 -2.93744 D80 -0.73205 0.00019 0.00000 -0.06955 -0.06962 -0.80167 D81 1.27743 0.00018 0.00000 -0.06860 -0.06852 1.20891 D82 0.64208 0.00001 0.00000 0.06483 0.06484 0.70693 D83 -1.47777 0.00000 0.00000 0.06792 0.06801 -1.40976 D84 2.77448 0.00002 0.00000 0.06482 0.06482 2.83930 D85 -1.50100 0.00011 0.00000 0.07238 0.07243 -1.42857 D86 2.66234 0.00010 0.00000 0.07547 0.07560 2.73794 D87 0.63140 0.00012 0.00000 0.07236 0.07241 0.70381 D88 2.76738 0.00009 0.00000 0.07003 0.06996 2.83734 D89 0.64752 0.00009 0.00000 0.07313 0.07313 0.72066 D90 -1.38342 0.00010 0.00000 0.07002 0.06994 -1.31348 Item Value Threshold Converged? Maximum Force 0.001642 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.159222 0.001800 NO RMS Displacement 0.033352 0.001200 NO Predicted change in Energy=-8.909191D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.370815 -0.308528 -1.106156 2 6 0 -1.653934 -1.405067 -0.248989 3 6 0 -1.273828 -0.741018 1.036964 4 6 0 -0.752547 0.577838 0.814422 5 6 0 -1.764586 1.627194 0.547453 6 6 0 -2.866161 0.926249 -0.310612 7 1 0 -1.662162 0.036813 -1.881980 8 1 0 -2.329843 -2.258105 -0.064785 9 1 0 -2.207931 2.044748 1.468873 10 1 0 -3.301042 1.657346 -1.013058 11 6 0 2.807883 0.693273 -0.643262 12 6 0 1.422467 1.309068 -0.384018 13 6 0 0.595753 0.431729 0.498063 14 6 0 1.033393 -0.801540 1.005109 15 6 0 2.139761 -1.550706 0.331093 16 6 0 2.694532 -0.816883 -0.902344 17 1 0 3.290265 1.194580 -1.501010 18 1 0 1.527281 2.312722 0.073223 19 1 0 2.960726 -1.732208 1.056140 20 1 0 2.032368 -0.995030 -1.771289 21 1 0 -0.793010 -1.805717 -0.812130 22 1 0 -3.226388 -0.762378 -1.633874 23 1 0 -3.683176 0.607425 0.363060 24 1 0 -1.319497 2.476342 -0.001872 25 1 0 0.891077 1.465838 -1.345571 26 1 0 3.464024 0.869935 0.230701 27 1 0 3.681763 -1.232019 -1.173630 28 1 0 1.772746 -2.556312 0.037285 29 1 0 0.750429 -1.180503 1.982753 30 1 0 -1.858873 -0.974978 1.913564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565584 0.000000 3 C 2.446097 1.496368 0.000000 4 C 2.663280 2.423893 1.435493 0.000000 5 C 2.617052 3.137065 2.467568 1.482109 0.000000 6 C 1.550139 2.628370 2.670442 2.419599 1.562392 7 H 1.106053 2.178474 3.045662 2.896670 2.905504 8 H 2.210652 1.103838 2.151876 3.362059 3.973651 9 H 3.492165 3.893480 2.969778 2.167550 1.104500 10 H 2.176844 3.560216 3.750244 3.316602 2.190160 11 C 5.294978 4.946342 4.641198 3.849004 4.816377 12 C 4.186537 4.104754 3.673152 2.588753 3.335589 13 C 3.452828 2.998832 2.271801 1.392603 2.646276 14 C 4.035980 3.026340 2.308234 2.264647 3.733214 15 C 4.894281 3.840550 3.578609 3.623500 5.038828 16 C 5.094870 4.436438 4.417527 4.095715 5.287642 17 H 5.870526 5.724581 5.569452 4.699567 5.471277 18 H 4.843247 4.903662 4.254448 2.959191 3.395766 19 H 5.926865 4.806815 4.349054 4.379855 5.820045 20 H 4.505742 4.009282 4.345312 4.112853 5.164250 21 H 2.194879 1.104009 2.187216 2.885939 3.818024 22 H 1.102938 2.191705 3.308522 3.729642 3.550368 23 H 2.172523 2.922765 2.842077 2.965332 2.180577 24 H 3.174936 3.903621 3.381224 2.142916 1.104950 25 H 3.720972 3.990196 3.903011 2.855804 3.265290 26 H 6.100927 5.621319 5.068774 4.266792 5.292649 27 H 6.122997 5.417985 5.448457 5.185656 6.387483 28 H 4.850680 3.626217 3.684598 4.099261 5.502247 29 H 4.477037 3.288170 2.277121 2.591465 4.033429 30 H 3.134477 2.214410 1.079557 2.200751 2.940485 6 7 8 9 10 6 C 0.000000 7 H 2.170232 0.000000 8 H 3.238545 3.002440 0.000000 9 H 2.202470 3.944349 4.569629 0.000000 10 H 1.103202 2.463144 4.144056 2.739517 0.000000 11 C 5.688560 4.684727 5.953277 5.607673 6.195575 12 C 4.306306 3.657521 5.187144 4.141765 4.777921 13 C 3.589339 3.304352 4.013865 3.377121 4.355529 14 C 4.463507 4.037838 3.818064 4.338503 5.376471 15 C 5.621952 4.676807 4.542521 5.755368 6.457606 16 C 5.857470 4.546346 5.293673 6.151889 6.486984 17 H 6.276196 5.100206 6.750511 6.306596 6.625525 18 H 4.622982 4.378941 5.982383 3.996430 4.992216 19 H 6.548894 5.756134 5.433522 6.414886 7.414877 20 H 5.460812 3.837512 4.851433 6.141582 6.004604 21 H 3.465993 2.301070 1.767777 4.693725 4.280584 22 H 2.175372 1.773998 2.345854 4.306304 2.499210 23 H 1.105891 3.074134 3.197784 2.337748 1.772585 24 H 2.211398 3.098956 4.841461 1.771632 2.370606 25 H 3.934353 2.974706 5.087484 4.226119 4.209644 26 H 6.353537 5.606719 6.590967 5.923202 6.923371 27 H 6.948253 5.537980 6.198532 7.239372 7.558688 28 H 5.811086 4.712375 4.114680 6.250199 6.678433 29 H 4.772593 4.715783 3.852494 4.406609 5.782965 30 H 3.094552 3.933010 2.404597 3.072188 4.192147 11 12 13 14 15 11 C 0.000000 12 C 1.538112 0.000000 13 C 2.502908 1.493736 0.000000 14 C 2.846122 2.556505 1.403416 0.000000 15 C 2.535981 3.033843 2.518311 1.496529 0.000000 16 C 1.536406 2.531102 2.815145 2.529426 1.538711 17 H 1.104415 2.179323 3.440731 3.919005 3.495262 18 H 2.185385 1.107870 2.141581 3.288003 3.920166 19 H 2.965517 3.699953 3.253794 2.140878 1.110234 20 H 2.173531 2.757783 3.041292 2.956987 2.177227 21 H 4.386331 3.846232 2.941331 2.765226 3.158027 22 H 6.285910 5.240695 4.536497 5.011138 5.768718 23 H 6.569163 5.207497 4.284662 4.964215 6.210084 24 H 4.541584 3.004486 2.845797 4.158680 5.319253 25 H 2.182714 1.109747 2.134381 3.269091 3.670143 26 H 1.107042 2.176848 2.913844 3.049837 2.761024 27 H 2.179840 3.490705 3.884079 3.456310 2.177962 28 H 3.477709 3.904018 3.244383 2.136013 1.110075 29 H 3.826240 3.500171 2.197162 1.086033 2.189812 30 H 5.576651 4.611176 3.163488 3.036539 4.338750 16 17 18 19 20 16 C 0.000000 17 H 2.181578 0.000000 18 H 3.479745 2.614682 0.000000 19 H 2.178151 3.900475 4.402539 0.000000 20 H 1.106916 2.539636 3.820806 3.065882 0.000000 21 H 3.626138 5.113656 4.809276 4.193611 3.091918 22 H 5.966188 6.805447 5.913357 6.815947 5.265693 23 H 6.656204 7.242126 5.490073 7.077830 6.307991 24 H 5.269593 5.014004 2.852465 6.095211 5.139675 25 H 2.942739 2.419473 1.770577 4.503240 2.745843 26 H 2.172847 1.770427 2.420208 2.775934 3.087993 27 H 1.104789 2.479684 4.331468 2.396238 1.770272 28 H 2.181332 4.328789 4.875350 1.768759 2.403320 29 H 3.497933 4.922234 4.056158 2.459350 3.971221 30 H 5.356101 6.548276 5.065754 4.953494 5.359132 21 22 23 24 25 21 H 0.000000 22 H 2.772210 0.000000 23 H 3.944285 2.464297 0.000000 24 H 4.389731 4.097435 3.035293 0.000000 25 H 3.718034 4.690585 4.957830 2.777280 0.000000 26 H 5.135070 7.134613 7.153243 5.051406 3.075677 27 H 4.525859 6.939376 7.745146 6.335421 3.885347 28 H 2.804996 5.567973 6.315255 5.906870 4.343654 29 H 3.253377 5.391650 5.047469 4.647133 4.254485 30 H 3.042301 3.807835 2.869868 3.983897 4.913427 26 27 28 29 30 26 H 0.000000 27 H 2.537276 0.000000 28 H 3.825834 2.620003 0.000000 29 H 3.825909 4.307914 2.592842 0.000000 30 H 5.879537 6.347872 4.382887 2.618298 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.262359 -0.474539 1.259068 2 6 0 1.444078 -1.556446 0.477439 3 6 0 1.210313 -0.990805 -0.888036 4 6 0 0.858904 0.399747 -0.828753 5 6 0 1.988437 1.334546 -0.612065 6 6 0 2.950064 0.595146 0.372633 7 1 0 1.573106 0.038952 1.955208 8 1 0 2.008549 -2.503185 0.418141 9 1 0 2.522002 1.591495 -1.544377 10 1 0 3.447381 1.335958 1.021423 11 6 0 -2.713974 1.121615 0.407483 12 6 0 -1.249529 1.525192 0.165995 13 6 0 -0.509141 0.460730 -0.575620 14 6 0 -1.083903 -0.754046 -0.980024 15 6 0 -2.307336 -1.280245 -0.297437 16 6 0 -2.812382 -0.354287 0.822903 17 1 0 -3.162030 1.768927 1.182056 18 1 0 -1.201154 2.479351 -0.394911 19 1 0 -3.113387 -1.432469 -1.045588 20 1 0 -2.217271 -0.521170 1.741192 21 1 0 0.514508 -1.781991 1.028679 22 1 0 3.027128 -0.974342 1.876965 23 1 0 3.745773 0.104962 -0.218605 24 1 0 1.636452 2.287165 -0.176706 25 1 0 -0.743609 1.715088 1.135285 26 1 0 -3.303102 1.285732 -0.515304 27 1 0 -3.856493 -0.609275 1.078583 28 1 0 -2.089334 -2.287103 0.116058 29 1 0 -0.812043 -1.268202 -1.897197 30 1 0 1.796179 -1.389535 -1.702419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7425056 0.6649475 0.5941551 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 416.5383749956 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000491 -0.001197 0.001427 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.904249113727E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162502 0.000056396 0.000114969 2 6 -0.000546403 -0.000311065 0.000024808 3 6 0.001672484 -0.000131580 0.000345784 4 6 -0.001311807 -0.000576240 0.000386550 5 6 0.000045215 0.000182215 -0.000244006 6 6 -0.000050246 0.000091280 -0.000060787 7 1 -0.000051504 -0.000029311 -0.000035200 8 1 0.000028532 -0.000045371 -0.000071695 9 1 -0.000038913 -0.000178224 0.000068695 10 1 0.000080882 -0.000018232 -0.000066353 11 6 -0.000098204 -0.000092110 -0.000157971 12 6 0.000333896 -0.000223049 0.000093663 13 6 0.000447892 0.000524500 -0.000221312 14 6 -0.000439541 -0.000346625 -0.000325086 15 6 0.000110828 -0.000479217 0.000087118 16 6 0.000135448 0.000131219 0.000000325 17 1 -0.000006792 -0.000064341 -0.000043866 18 1 0.000075659 -0.000053343 0.000127423 19 1 -0.000057532 0.000016475 0.000095116 20 1 -0.000060578 0.000089786 0.000084206 21 1 0.000012477 0.000107759 -0.000076565 22 1 -0.000024890 -0.000020553 0.000101418 23 1 -0.000112337 0.000117236 -0.000025734 24 1 -0.000104870 0.000085308 0.000140466 25 1 0.000089103 0.000143700 -0.000025956 26 1 0.000017676 0.000141798 -0.000019322 27 1 -0.000020994 0.000021839 -0.000076608 28 1 0.000107236 0.000027568 -0.000109296 29 1 0.000115566 0.000510687 0.000160247 30 1 -0.000510782 0.000321494 -0.000271031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001672484 RMS 0.000301171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000830845 RMS 0.000144010 Search for a saddle point. Step number 26 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03833 0.00085 0.00266 0.00398 0.00891 Eigenvalues --- 0.01082 0.01411 0.01773 0.01920 0.02547 Eigenvalues --- 0.02969 0.03065 0.03067 0.03155 0.03165 Eigenvalues --- 0.03270 0.03349 0.03388 0.03417 0.03488 Eigenvalues --- 0.03699 0.04055 0.04137 0.04595 0.04677 Eigenvalues --- 0.05271 0.05850 0.06132 0.06618 0.06677 Eigenvalues --- 0.06759 0.06824 0.06860 0.07221 0.07306 Eigenvalues --- 0.07388 0.07472 0.07589 0.08370 0.08708 Eigenvalues --- 0.08962 0.09520 0.09589 0.09657 0.10004 Eigenvalues --- 0.12252 0.13302 0.14262 0.15227 0.16364 Eigenvalues --- 0.16812 0.20506 0.22849 0.23931 0.24516 Eigenvalues --- 0.24756 0.24864 0.25177 0.25317 0.25401 Eigenvalues --- 0.25404 0.25437 0.25441 0.25463 0.25479 Eigenvalues --- 0.26119 0.26572 0.27043 0.27169 0.27468 Eigenvalues --- 0.27720 0.31319 0.31423 0.34321 0.34492 Eigenvalues --- 0.34529 0.34986 0.38259 0.39498 0.43195 Eigenvalues --- 0.43659 0.49691 0.54317 0.64427 Eigenvectors required to have negative eigenvalues: D26 A17 D73 D37 A44 1 0.25489 0.24371 0.23731 0.23171 0.21292 D28 D66 D25 A18 D68 1 0.16989 -0.16511 0.15608 -0.15055 -0.15021 RFO step: Lambda0=8.515397073D-07 Lambda=-5.63038278D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01025495 RMS(Int)= 0.00005431 Iteration 2 RMS(Cart)= 0.00007123 RMS(Int)= 0.00001207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95852 0.00008 0.00000 0.00032 0.00032 2.95884 R2 2.92934 0.00006 0.00000 -0.00051 -0.00051 2.92883 R3 2.09014 -0.00002 0.00000 -0.00005 -0.00005 2.09009 R4 2.08425 -0.00002 0.00000 -0.00008 -0.00008 2.08417 R5 2.82773 0.00026 0.00000 0.00114 0.00114 2.82886 R6 2.08595 0.00001 0.00000 -0.00045 -0.00045 2.08550 R7 2.08628 0.00001 0.00000 -0.00022 -0.00022 2.08606 R8 2.71269 -0.00030 0.00000 -0.00131 -0.00130 2.71138 R9 2.04007 -0.00001 0.00000 0.00043 0.00043 2.04050 R10 2.80078 0.00017 0.00000 0.00050 0.00050 2.80128 R11 2.63164 0.00076 0.00000 0.00072 0.00072 2.63236 R12 2.95249 -0.00003 0.00000 -0.00051 -0.00051 2.95198 R13 2.08720 0.00001 0.00000 0.00006 0.00006 2.08726 R14 2.08805 -0.00005 0.00000 -0.00048 -0.00048 2.08757 R15 2.08475 0.00000 0.00000 -0.00023 -0.00023 2.08452 R16 2.08983 0.00003 0.00000 0.00026 0.00026 2.09009 R17 2.90661 -0.00008 0.00000 0.00028 0.00027 2.90688 R18 2.90339 -0.00003 0.00000 -0.00035 -0.00034 2.90304 R19 2.08704 0.00000 0.00000 0.00040 0.00040 2.08744 R20 2.09201 0.00002 0.00000 -0.00014 -0.00014 2.09187 R21 2.82275 0.00009 0.00000 -0.00015 -0.00015 2.82260 R22 2.09357 0.00001 0.00000 0.00062 0.00062 2.09419 R23 2.09712 0.00000 0.00000 -0.00035 -0.00035 2.09677 R24 2.65207 -0.00006 0.00000 0.00071 0.00071 2.65279 R25 2.82803 0.00029 0.00000 -0.00074 -0.00074 2.82729 R26 2.05231 -0.00006 0.00000 -0.00014 -0.00014 2.05217 R27 2.90774 0.00021 0.00000 0.00013 0.00013 2.90787 R28 2.09804 0.00002 0.00000 0.00013 0.00013 2.09817 R29 2.09774 -0.00003 0.00000 -0.00066 -0.00066 2.09708 R30 2.09177 -0.00004 0.00000 0.00026 0.00026 2.09203 R31 2.08775 -0.00001 0.00000 -0.00031 -0.00031 2.08744 A1 2.00782 0.00020 0.00000 0.00128 0.00128 2.00910 A2 1.88530 -0.00008 0.00000 -0.00114 -0.00114 1.88416 A3 1.90599 -0.00004 0.00000 -0.00002 -0.00002 1.90598 A4 1.89232 -0.00001 0.00000 -0.00009 -0.00010 1.89222 A5 1.90228 -0.00011 0.00000 -0.00058 -0.00057 1.90171 A6 1.86489 0.00004 0.00000 0.00051 0.00051 1.86540 A7 1.85044 -0.00012 0.00000 -0.00006 -0.00005 1.85039 A8 1.93077 0.00004 0.00000 0.00107 0.00107 1.93184 A9 1.90920 -0.00005 0.00000 -0.00234 -0.00235 1.90685 A10 1.93379 0.00012 0.00000 0.00062 0.00061 1.93440 A11 1.98375 0.00002 0.00000 -0.00028 -0.00028 1.98348 A12 1.85686 -0.00001 0.00000 0.00097 0.00097 1.85783 A13 1.94629 0.00012 0.00000 0.00033 0.00030 1.94659 A14 2.05328 -0.00025 0.00000 -0.00589 -0.00595 2.04734 A15 2.11974 -0.00010 0.00000 -0.00440 -0.00446 2.11528 A16 2.01579 0.00023 0.00000 0.00351 0.00351 2.01930 A17 1.86545 -0.00028 0.00000 -0.00138 -0.00138 1.86407 A18 2.33849 0.00006 0.00000 -0.00142 -0.00142 2.33707 A19 1.83664 -0.00003 0.00000 -0.00021 -0.00021 1.83643 A20 1.97304 -0.00001 0.00000 -0.00045 -0.00045 1.97259 A21 1.93756 0.00003 0.00000 -0.00017 -0.00017 1.93739 A22 1.92278 -0.00006 0.00000 -0.00077 -0.00076 1.92202 A23 1.93451 0.00007 0.00000 0.00119 0.00119 1.93570 A24 1.86075 0.00000 0.00000 0.00043 0.00043 1.86118 A25 1.99755 -0.00002 0.00000 -0.00123 -0.00124 1.99631 A26 1.90400 0.00001 0.00000 0.00054 0.00055 1.90455 A27 1.89554 0.00001 0.00000 0.00018 0.00018 1.89572 A28 1.90743 0.00005 0.00000 0.00144 0.00144 1.90887 A29 1.89196 -0.00003 0.00000 -0.00065 -0.00065 1.89131 A30 1.86262 -0.00002 0.00000 -0.00024 -0.00025 1.86238 A31 1.93423 0.00006 0.00000 0.00156 0.00152 1.93575 A32 1.92047 -0.00001 0.00000 -0.00087 -0.00085 1.91962 A33 1.91443 -0.00004 0.00000 0.00010 0.00011 1.91453 A34 1.92561 -0.00001 0.00000 -0.00192 -0.00190 1.92371 A35 1.91103 0.00001 0.00000 0.00184 0.00184 1.91287 A36 1.85649 0.00000 0.00000 -0.00079 -0.00079 1.85570 A37 1.94217 0.00010 0.00000 0.00303 0.00298 1.94515 A38 1.92521 -0.00002 0.00000 -0.00130 -0.00128 1.92394 A39 1.91965 -0.00011 0.00000 -0.00042 -0.00041 1.91923 A40 1.91850 -0.00002 0.00000 -0.00273 -0.00271 1.91579 A41 1.90670 0.00002 0.00000 0.00161 0.00162 1.90832 A42 1.84931 0.00003 0.00000 -0.00036 -0.00037 1.84895 A43 2.22481 0.00083 0.00000 0.00556 0.00557 2.23038 A44 1.88814 -0.00068 0.00000 -0.00440 -0.00438 1.88376 A45 2.16144 -0.00016 0.00000 -0.00110 -0.00113 2.16031 A46 2.10334 0.00022 0.00000 0.00205 0.00201 2.10536 A47 2.15391 -0.00045 0.00000 -0.00599 -0.00597 2.14794 A48 2.00796 0.00021 0.00000 0.00378 0.00379 2.01175 A49 1.97016 -0.00024 0.00000 -0.00329 -0.00333 1.96684 A50 1.91174 0.00002 0.00000 -0.00094 -0.00093 1.91081 A51 1.90527 0.00015 0.00000 0.00322 0.00323 1.90850 A52 1.91225 0.00009 0.00000 0.00168 0.00168 1.91393 A53 1.91672 0.00001 0.00000 -0.00083 -0.00081 1.91591 A54 1.84339 -0.00002 0.00000 0.00041 0.00041 1.84380 A55 1.93926 0.00007 0.00000 0.00092 0.00089 1.94015 A56 1.91208 -0.00003 0.00000 -0.00195 -0.00194 1.91014 A57 1.92284 -0.00006 0.00000 0.00072 0.00073 1.92358 A58 1.91435 -0.00003 0.00000 -0.00171 -0.00170 1.91265 A59 1.91751 0.00003 0.00000 0.00117 0.00118 1.91870 A60 1.85596 0.00003 0.00000 0.00080 0.00080 1.85676 D1 -0.30669 -0.00010 0.00000 -0.00274 -0.00273 -0.30942 D2 1.79095 -0.00001 0.00000 -0.00144 -0.00144 1.78952 D3 -2.45234 -0.00002 0.00000 -0.00103 -0.00103 -2.45337 D4 1.80950 -0.00004 0.00000 -0.00286 -0.00285 1.80664 D5 -2.37605 0.00005 0.00000 -0.00156 -0.00156 -2.37761 D6 -0.33615 0.00004 0.00000 -0.00115 -0.00116 -0.33731 D7 -2.45162 -0.00006 0.00000 -0.00289 -0.00288 -2.45450 D8 -0.35398 0.00003 0.00000 -0.00159 -0.00159 -0.35557 D9 1.68592 0.00001 0.00000 -0.00118 -0.00118 1.68473 D10 0.94290 -0.00008 0.00000 0.00223 0.00223 0.94512 D11 3.08573 -0.00002 0.00000 0.00365 0.00365 3.08939 D12 -1.17355 -0.00003 0.00000 0.00376 0.00376 -1.16979 D13 -1.16947 -0.00010 0.00000 0.00291 0.00291 -1.16655 D14 0.97337 -0.00004 0.00000 0.00434 0.00434 0.97771 D15 2.99727 -0.00005 0.00000 0.00444 0.00444 3.00171 D16 3.08981 -0.00008 0.00000 0.00267 0.00267 3.09248 D17 -1.05053 -0.00002 0.00000 0.00410 0.00410 -1.04644 D18 0.97337 -0.00003 0.00000 0.00420 0.00420 0.97757 D19 -0.73504 0.00023 0.00000 0.00422 0.00421 -0.73083 D20 1.83233 -0.00016 0.00000 -0.01268 -0.01267 1.81966 D21 -2.83071 0.00019 0.00000 0.00262 0.00261 -2.82809 D22 -0.26334 -0.00020 0.00000 -0.01428 -0.01427 -0.27761 D23 1.36273 0.00010 0.00000 0.00111 0.00111 1.36384 D24 -2.35308 -0.00030 0.00000 -0.01579 -0.01578 -2.36886 D25 1.36461 -0.00021 0.00000 -0.00440 -0.00439 1.36022 D26 -1.45557 -0.00024 0.00000 -0.00572 -0.00571 -1.46128 D27 -1.17770 0.00025 0.00000 0.01371 0.01371 -1.16399 D28 2.28530 0.00022 0.00000 0.01239 0.01239 2.29769 D29 -0.64457 0.00005 0.00000 0.00274 0.00273 -0.64185 D30 1.45462 -0.00004 0.00000 0.00141 0.00140 1.45602 D31 -2.73847 -0.00003 0.00000 0.00153 0.00152 -2.73695 D32 2.06343 0.00003 0.00000 0.00501 0.00501 2.06844 D33 -2.12056 -0.00007 0.00000 0.00368 0.00368 -2.11688 D34 -0.03047 -0.00005 0.00000 0.00380 0.00380 -0.02666 D35 2.61216 0.00007 0.00000 -0.00115 -0.00115 2.61101 D36 -0.39031 0.00012 0.00000 -0.00137 -0.00137 -0.39167 D37 -0.12196 0.00000 0.00000 -0.00417 -0.00418 -0.12613 D38 -3.12442 0.00006 0.00000 -0.00440 -0.00439 -3.12881 D39 -0.42972 0.00006 0.00000 -0.00244 -0.00244 -0.43216 D40 -2.57070 0.00002 0.00000 -0.00338 -0.00338 -2.57408 D41 1.68869 0.00004 0.00000 -0.00351 -0.00351 1.68518 D42 -2.56176 0.00012 0.00000 -0.00135 -0.00136 -2.56312 D43 1.58044 0.00008 0.00000 -0.00229 -0.00229 1.57815 D44 -0.44335 0.00010 0.00000 -0.00242 -0.00242 -0.44577 D45 1.66620 0.00011 0.00000 -0.00214 -0.00214 1.66406 D46 -0.47478 0.00008 0.00000 -0.00308 -0.00308 -0.47786 D47 -2.49857 0.00009 0.00000 -0.00321 -0.00321 -2.50178 D48 0.73250 -0.00007 0.00000 -0.01670 -0.01671 0.71579 D49 2.86662 -0.00005 0.00000 -0.01900 -0.01901 2.84761 D50 -1.38288 -0.00009 0.00000 -0.02046 -0.02046 -1.40333 D51 2.86700 -0.00006 0.00000 -0.01867 -0.01868 2.84832 D52 -1.28205 -0.00003 0.00000 -0.02097 -0.02098 -1.30303 D53 0.75163 -0.00008 0.00000 -0.02243 -0.02242 0.72921 D54 -1.37964 -0.00010 0.00000 -0.02007 -0.02008 -1.39972 D55 0.75449 -0.00007 0.00000 -0.02237 -0.02237 0.73211 D56 2.78817 -0.00012 0.00000 -0.02383 -0.02382 2.76435 D57 -1.09813 0.00001 0.00000 0.00239 0.00239 -1.09573 D58 1.01988 -0.00001 0.00000 -0.00046 -0.00046 1.01942 D59 3.05578 -0.00003 0.00000 -0.00021 -0.00021 3.05557 D60 3.05355 0.00000 0.00000 0.00374 0.00375 3.05730 D61 -1.11162 -0.00002 0.00000 0.00090 0.00089 -1.11073 D62 0.92427 -0.00004 0.00000 0.00114 0.00114 0.92542 D63 1.01602 0.00000 0.00000 0.00473 0.00473 1.02074 D64 3.13403 -0.00002 0.00000 0.00188 0.00187 3.13590 D65 -1.11326 -0.00004 0.00000 0.00212 0.00212 -1.11113 D66 -2.99475 0.00015 0.00000 0.01519 0.01520 -2.97955 D67 -0.01246 0.00006 0.00000 0.01533 0.01534 0.00288 D68 1.15043 0.00012 0.00000 0.01667 0.01668 1.16711 D69 -2.15047 0.00003 0.00000 0.01681 0.01682 -2.13365 D70 -0.87182 0.00009 0.00000 0.01772 0.01772 -0.85410 D71 2.11047 0.00000 0.00000 0.01787 0.01787 2.12833 D72 2.62620 0.00004 0.00000 0.00118 0.00120 2.62740 D73 -0.72813 -0.00008 0.00000 0.00069 0.00071 -0.72742 D74 -0.38249 -0.00001 0.00000 0.00030 0.00032 -0.38217 D75 2.54637 -0.00012 0.00000 -0.00019 -0.00017 2.54619 D76 0.00836 0.00000 0.00000 -0.01450 -0.01449 -0.00613 D77 2.14414 -0.00003 0.00000 -0.01528 -0.01528 2.12885 D78 -2.12847 0.00004 0.00000 -0.01352 -0.01351 -2.14199 D79 -2.93744 0.00019 0.00000 -0.01292 -0.01290 -2.95035 D80 -0.80167 0.00015 0.00000 -0.01370 -0.01370 -0.81536 D81 1.20891 0.00022 0.00000 -0.01194 -0.01193 1.19698 D82 0.70693 0.00000 0.00000 0.01323 0.01322 0.72015 D83 -1.40976 0.00002 0.00000 0.01622 0.01621 -1.39354 D84 2.83930 -0.00001 0.00000 0.01556 0.01555 2.85485 D85 -1.42857 0.00007 0.00000 0.01548 0.01548 -1.41308 D86 2.73794 0.00009 0.00000 0.01847 0.01848 2.75642 D87 0.70381 0.00006 0.00000 0.01782 0.01782 0.72162 D88 2.83734 0.00004 0.00000 0.01450 0.01450 2.85183 D89 0.72066 0.00006 0.00000 0.01749 0.01749 0.73815 D90 -1.31348 0.00003 0.00000 0.01683 0.01683 -1.29665 Item Value Threshold Converged? Maximum Force 0.000831 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.038773 0.001800 NO RMS Displacement 0.010249 0.001200 NO Predicted change in Energy=-2.802973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369402 -0.306354 -1.108796 2 6 0 -1.650454 -1.405616 -0.256555 3 6 0 -1.268294 -0.745482 1.031505 4 6 0 -0.753406 0.575894 0.813530 5 6 0 -1.766671 1.625012 0.548812 6 6 0 -2.867916 0.924297 -0.309376 7 1 0 -1.660392 0.043282 -1.882329 8 1 0 -2.324216 -2.260534 -0.074655 9 1 0 -2.210401 2.039579 1.471432 10 1 0 -3.307319 1.655599 -1.008595 11 6 0 2.807536 0.688978 -0.651384 12 6 0 1.427816 1.312112 -0.378797 13 6 0 0.596376 0.435365 0.499284 14 6 0 1.032453 -0.798139 1.008146 15 6 0 2.141917 -1.548432 0.341374 16 6 0 2.687095 -0.822069 -0.900808 17 1 0 3.280001 1.182728 -1.519247 18 1 0 1.543625 2.309797 0.089518 19 1 0 2.964921 -1.715334 1.067724 20 1 0 2.013425 -1.001051 -1.760870 21 1 0 -0.789925 -1.801052 -0.823747 22 1 0 -3.223864 -0.759426 -1.638885 23 1 0 -3.682236 0.600700 0.365505 24 1 0 -1.322312 2.475613 0.001665 25 1 0 0.894392 1.485045 -1.336233 26 1 0 3.476097 0.870691 0.211972 27 1 0 3.669398 -1.242008 -1.181762 28 1 0 1.783455 -2.559663 0.057803 29 1 0 0.741925 -1.172016 1.985449 30 1 0 -1.862950 -0.977411 1.902442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565752 0.000000 3 C 2.446662 1.496970 0.000000 4 C 2.661793 2.424079 1.434802 0.000000 5 C 2.615554 3.137966 2.469941 1.482373 0.000000 6 C 1.549868 2.629354 2.672996 2.419391 1.562123 7 H 1.106026 2.177739 3.044062 2.893778 2.902345 8 H 2.211404 1.103597 2.152660 3.361791 3.974548 9 H 3.490882 3.894721 2.972820 2.167497 1.104531 10 H 2.176922 3.561153 3.752974 3.317887 2.190901 11 C 5.291559 4.941344 4.637044 3.852151 4.820788 12 C 4.191801 4.108130 3.673098 2.592564 3.341124 13 C 3.454259 3.001457 2.270386 1.392986 2.646073 14 C 4.036820 3.027620 2.301469 2.261667 3.730649 15 C 4.898750 3.841873 3.570792 3.621959 5.038932 16 C 5.086982 4.423790 4.402818 4.090270 5.284471 17 H 5.856756 5.709930 5.559795 4.698773 5.471872 18 H 4.857158 4.911843 4.257811 2.967653 3.411443 19 H 5.931059 4.811581 4.343044 4.374962 5.815078 20 H 4.485195 3.981287 4.316521 4.095076 5.149754 21 H 2.193199 1.103895 2.187470 2.886500 3.817835 22 H 1.102893 2.191807 3.309898 3.728348 3.548939 23 H 2.172521 2.922397 2.843040 2.963003 2.179955 24 H 3.173147 3.903626 3.382150 2.142828 1.104694 25 H 3.730039 3.999734 3.906231 2.857145 3.264084 26 H 6.107350 5.628731 5.078671 4.282228 5.307455 27 H 6.111291 5.402184 5.433773 5.181424 6.384789 28 H 4.866680 3.636258 3.681375 4.103475 5.509627 29 H 4.472591 3.287039 2.265595 2.581588 4.022479 30 H 3.126398 2.211285 1.079786 2.197629 2.934993 6 7 8 9 10 6 C 0.000000 7 H 2.169903 0.000000 8 H 3.239422 3.002651 0.000000 9 H 2.201694 3.941500 4.571029 0.000000 10 H 1.103080 2.464821 4.144253 2.738833 0.000000 11 C 5.690614 4.679159 5.947026 5.613391 6.201081 12 C 4.313760 3.661634 5.189802 4.145983 4.789167 13 C 3.590863 3.304362 4.015860 3.375880 4.359071 14 C 4.462682 4.039090 3.818152 4.333980 5.377890 15 C 5.624615 4.683585 4.541643 5.752697 6.463931 16 C 5.853011 4.540139 5.278726 6.148335 6.487176 17 H 6.271161 5.083075 6.734252 6.310537 6.623983 18 H 4.641165 4.392151 5.989580 4.009416 5.016521 19 H 6.548743 5.760995 5.438496 6.406738 7.417228 20 H 5.444382 3.821298 4.821281 6.126493 5.994499 21 H 3.465567 2.297799 1.768137 4.694256 4.280172 22 H 2.174676 1.774274 2.347234 4.305300 2.497313 23 H 1.106028 3.074301 3.197596 2.336609 1.772435 24 H 2.211836 3.095151 4.841562 1.771735 2.373457 25 H 3.940030 2.983928 5.097095 4.222586 4.217915 26 H 6.365624 5.608406 6.597754 5.940438 6.936901 27 H 6.941931 5.527154 6.179522 7.237422 7.556499 28 H 5.823062 4.732813 4.120678 6.253180 6.694895 29 H 4.763580 4.712513 3.850990 4.392582 5.775472 30 H 3.085221 3.925218 2.401683 3.067363 4.182473 11 12 13 14 15 11 C 0.000000 12 C 1.538255 0.000000 13 C 2.505511 1.493655 0.000000 14 C 2.848942 2.555989 1.403793 0.000000 15 C 2.536655 3.035012 2.519739 1.496140 0.000000 16 C 1.536223 2.532392 2.812918 2.526364 1.538778 17 H 1.104627 2.178981 3.440184 3.919569 3.495194 18 H 2.184825 1.108199 2.139786 3.280921 3.912456 19 H 2.959867 3.690602 3.249405 2.139912 1.110304 20 H 2.172043 2.757497 3.029788 2.944644 2.176136 21 H 4.378548 3.848136 2.945132 2.771773 3.164968 22 H 6.280988 5.245685 4.538008 5.012435 5.773696 23 H 6.569551 5.212746 4.283894 4.959641 6.208068 24 H 4.546887 3.010264 2.844574 4.156366 5.320641 25 H 2.182398 1.109563 2.135361 3.275378 3.684110 26 H 1.106967 2.176997 2.926577 3.064357 2.765671 27 H 2.180095 3.491844 3.883679 3.456326 2.178769 28 H 3.479275 3.912511 3.251808 2.137784 1.109728 29 H 3.831831 3.497284 2.193979 1.085961 2.191951 30 H 5.577841 4.612494 3.164343 3.035665 4.336123 16 17 18 19 20 16 C 0.000000 17 H 2.180187 0.000000 18 H 3.478053 2.621719 0.000000 19 H 2.179502 3.897494 4.379343 0.000000 20 H 1.107056 2.536038 3.821827 3.068630 0.000000 21 H 3.613034 5.094209 4.814415 4.205220 3.062185 22 H 5.957190 6.788706 5.927601 6.822063 5.244279 23 H 6.648022 7.236283 5.505162 7.074024 6.287101 24 H 5.269204 5.016574 2.872074 6.089407 5.130387 25 H 2.954006 2.411642 1.770448 4.506497 2.759207 26 H 2.173992 1.770011 2.412565 2.771486 3.087869 27 H 1.104628 2.478885 4.330171 2.404270 1.770783 28 H 2.180535 4.328074 4.875465 1.768811 2.406186 29 H 3.498090 4.926413 4.044786 2.465588 3.959905 30 H 5.346518 6.544013 5.069239 4.954757 5.333545 21 22 23 24 25 21 H 0.000000 22 H 2.770107 0.000000 23 H 3.943120 2.465285 0.000000 24 H 4.388007 4.095458 3.035938 0.000000 25 H 3.728002 4.699923 4.962208 2.772179 0.000000 26 H 5.139053 7.139498 7.165068 5.064063 3.072388 27 H 4.508466 6.925237 7.735382 6.335485 3.893756 28 H 2.823988 5.585056 6.321104 5.916329 4.369603 29 H 3.260956 5.388275 5.033879 4.636989 4.256382 30 H 3.043332 3.800079 2.856994 3.978520 4.914839 26 27 28 29 30 26 H 0.000000 27 H 2.538376 0.000000 28 H 3.828333 2.613334 0.000000 29 H 3.846241 4.313493 2.593486 0.000000 30 H 5.897338 6.339495 4.382064 2.613452 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.262416 -0.473608 1.258883 2 6 0 1.440671 -1.556308 0.481661 3 6 0 1.203421 -0.992779 -0.884746 4 6 0 0.859179 0.398956 -0.827909 5 6 0 1.990344 1.332646 -0.613160 6 6 0 2.952344 0.592148 0.369919 7 1 0 1.574148 0.043202 1.953496 8 1 0 2.002442 -2.504417 0.423098 9 1 0 2.523223 1.587512 -1.546473 10 1 0 3.454977 1.331359 1.016226 11 6 0 -2.713659 1.118495 0.419552 12 6 0 -1.253450 1.528644 0.163045 13 6 0 -0.509286 0.465355 -0.576306 14 6 0 -1.083020 -0.749442 -0.983411 15 6 0 -2.308899 -1.277726 -0.307711 16 6 0 -2.804696 -0.360696 0.824136 17 1 0 -3.152555 1.757300 1.206634 18 1 0 -1.216575 2.477820 -0.407752 19 1 0 -3.115630 -1.414364 -1.058237 20 1 0 -2.197201 -0.532039 1.733622 21 1 0 0.512426 -1.776831 1.036923 22 1 0 3.026505 -0.973149 1.877753 23 1 0 3.744222 0.098044 -0.223451 24 1 0 1.639905 2.285910 -0.178615 25 1 0 -0.742369 1.732507 1.126563 26 1 0 -3.315596 1.291533 -0.493195 27 1 0 -3.844802 -0.620142 1.090723 28 1 0 -2.099531 -2.290670 0.094291 29 1 0 -0.803867 -1.258438 -1.901184 30 1 0 1.798086 -1.389246 -1.694144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7416046 0.6650820 0.5945733 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 416.5581723010 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000600 -0.000254 0.000107 Ang= -0.08 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) = 0.903963808354E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022346 -0.000120824 -0.000007255 2 6 -0.000191977 0.000050958 -0.000067460 3 6 0.000512435 -0.000370244 0.000058291 4 6 -0.000061920 0.000684663 -0.000547194 5 6 -0.000007646 -0.000093360 -0.000054441 6 6 -0.000016082 -0.000043288 0.000144599 7 1 -0.000082146 0.000010781 -0.000109589 8 1 -0.000000382 -0.000032562 -0.000047910 9 1 0.000012277 -0.000112710 0.000079563 10 1 0.000145141 0.000038120 -0.000079392 11 6 -0.000064097 -0.000045774 -0.000110144 12 6 0.000036987 0.000191111 0.000373083 13 6 0.000255202 0.000588621 -0.000319040 14 6 -0.001159903 -0.000796688 0.000095919 15 6 0.000142787 -0.000158848 -0.000068320 16 6 0.000008407 0.000061436 0.000000306 17 1 0.000000056 0.000009729 0.000011517 18 1 0.000089250 -0.000010736 0.000007592 19 1 -0.000006971 0.000011363 -0.000004544 20 1 0.000004404 -0.000019218 -0.000014234 21 1 0.000113230 -0.000054250 0.000020049 22 1 -0.000020685 -0.000073448 0.000052053 23 1 -0.000135557 0.000112408 -0.000088102 24 1 -0.000107643 0.000144084 0.000061057 25 1 -0.000021317 0.000039237 -0.000011821 26 1 -0.000032890 -0.000023385 0.000012304 27 1 0.000003009 0.000015816 -0.000014558 28 1 -0.000029848 -0.000044353 -0.000012146 29 1 0.000723213 0.000076115 0.000498365 30 1 -0.000129680 -0.000034755 0.000141453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001159903 RMS 0.000236239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000750991 RMS 0.000135370 Search for a saddle point. Step number 27 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03878 0.00001 0.00266 0.00400 0.00935 Eigenvalues --- 0.01100 0.01353 0.01783 0.01901 0.02550 Eigenvalues --- 0.02970 0.03065 0.03068 0.03155 0.03165 Eigenvalues --- 0.03271 0.03354 0.03388 0.03417 0.03497 Eigenvalues --- 0.03701 0.04055 0.04135 0.04593 0.04680 Eigenvalues --- 0.05240 0.05859 0.06127 0.06619 0.06671 Eigenvalues --- 0.06760 0.06822 0.06862 0.07233 0.07309 Eigenvalues --- 0.07388 0.07471 0.07600 0.08382 0.08736 Eigenvalues --- 0.08962 0.09526 0.09590 0.09662 0.10002 Eigenvalues --- 0.12285 0.13301 0.14259 0.15231 0.16372 Eigenvalues --- 0.16814 0.20507 0.22850 0.23934 0.24516 Eigenvalues --- 0.24760 0.24861 0.25178 0.25318 0.25401 Eigenvalues --- 0.25404 0.25437 0.25441 0.25463 0.25480 Eigenvalues --- 0.26120 0.26572 0.27045 0.27170 0.27467 Eigenvalues --- 0.27720 0.31321 0.31424 0.34319 0.34491 Eigenvalues --- 0.34529 0.34986 0.38254 0.39496 0.43196 Eigenvalues --- 0.43664 0.49694 0.54325 0.64432 Eigenvectors required to have negative eigenvalues: D26 A17 D73 D37 A44 1 0.25910 0.24520 0.23797 0.23755 0.21537 D66 D68 D70 D25 D28 1 -0.19527 -0.18217 -0.18078 0.15675 0.15652 RFO step: Lambda0=1.544014559D-05 Lambda=-1.66056709D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10351292 RMS(Int)= 0.00563738 Iteration 2 RMS(Cart)= 0.00773534 RMS(Int)= 0.00093882 Iteration 3 RMS(Cart)= 0.00002489 RMS(Int)= 0.00093860 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95884 0.00004 0.00000 0.00095 0.00096 2.95980 R2 2.92883 0.00019 0.00000 0.00421 0.00419 2.93302 R3 2.09009 0.00003 0.00000 0.00007 0.00007 2.09015 R4 2.08417 0.00002 0.00000 0.00025 0.00025 2.08442 R5 2.82886 0.00011 0.00000 -0.00244 -0.00241 2.82646 R6 2.08550 0.00002 0.00000 0.00054 0.00054 2.08604 R7 2.08606 0.00010 0.00000 0.00145 0.00145 2.08751 R8 2.71138 0.00030 0.00000 -0.00298 -0.00298 2.70840 R9 2.04050 0.00019 0.00000 0.00337 0.00337 2.04387 R10 2.80128 -0.00002 0.00000 -0.00094 -0.00094 2.80034 R11 2.63236 -0.00014 0.00000 0.00445 0.00445 2.63681 R12 2.95198 0.00013 0.00000 0.00355 0.00352 2.95551 R13 2.08726 0.00002 0.00000 0.00003 0.00003 2.08730 R14 2.08757 0.00004 0.00000 0.00094 0.00094 2.08851 R15 2.08452 0.00002 0.00000 0.00087 0.00087 2.08539 R16 2.09009 0.00001 0.00000 -0.00096 -0.00096 2.08913 R17 2.90688 -0.00003 0.00000 0.00139 0.00094 2.90782 R18 2.90304 0.00009 0.00000 -0.00082 -0.00052 2.90252 R19 2.08744 0.00000 0.00000 0.00034 0.00034 2.08778 R20 2.09187 -0.00001 0.00000 -0.00002 -0.00002 2.09184 R21 2.82260 -0.00014 0.00000 0.00044 0.00041 2.82301 R22 2.09419 0.00000 0.00000 0.00201 0.00201 2.09620 R23 2.09677 0.00003 0.00000 -0.00066 -0.00066 2.09611 R24 2.65279 0.00075 0.00000 -0.00589 -0.00536 2.64743 R25 2.82729 0.00018 0.00000 0.00476 0.00499 2.83228 R26 2.05217 0.00023 0.00000 -0.00027 -0.00027 2.05190 R27 2.90787 0.00011 0.00000 -0.00391 -0.00444 2.90343 R28 2.09817 -0.00001 0.00000 0.00041 0.00041 2.09858 R29 2.09708 0.00005 0.00000 -0.00053 -0.00053 2.09655 R30 2.09203 0.00001 0.00000 0.00042 0.00042 2.09245 R31 2.08744 0.00000 0.00000 -0.00046 -0.00046 2.08698 A1 2.00910 0.00001 0.00000 -0.00071 -0.00080 2.00830 A2 1.88416 0.00004 0.00000 0.00293 0.00294 1.88710 A3 1.90598 -0.00004 0.00000 -0.00126 -0.00121 1.90477 A4 1.89222 -0.00004 0.00000 -0.00059 -0.00054 1.89169 A5 1.90171 0.00005 0.00000 0.00072 0.00072 1.90243 A6 1.86540 -0.00001 0.00000 -0.00113 -0.00114 1.86426 A7 1.85039 -0.00001 0.00000 -0.00731 -0.00734 1.84305 A8 1.93184 0.00000 0.00000 -0.00108 -0.00107 1.93077 A9 1.90685 0.00005 0.00000 0.00816 0.00817 1.91502 A10 1.93440 0.00001 0.00000 0.00127 0.00130 1.93570 A11 1.98348 -0.00002 0.00000 0.00073 0.00073 1.98420 A12 1.85783 -0.00002 0.00000 -0.00156 -0.00157 1.85626 A13 1.94659 0.00000 0.00000 0.00045 0.00029 1.94688 A14 2.04734 -0.00005 0.00000 0.00526 0.00530 2.05264 A15 2.11528 -0.00001 0.00000 0.00229 0.00230 2.11758 A16 2.01930 0.00007 0.00000 -0.01342 -0.01352 2.00578 A17 1.86407 -0.00068 0.00000 0.01308 0.01303 1.87710 A18 2.33707 0.00063 0.00000 0.00660 0.00659 2.34366 A19 1.83643 -0.00007 0.00000 -0.00340 -0.00346 1.83297 A20 1.97259 -0.00002 0.00000 0.00105 0.00109 1.97368 A21 1.93739 0.00008 0.00000 0.00367 0.00366 1.94105 A22 1.92202 0.00005 0.00000 0.00264 0.00261 1.92463 A23 1.93570 -0.00001 0.00000 -0.00253 -0.00246 1.93324 A24 1.86118 -0.00002 0.00000 -0.00142 -0.00143 1.85974 A25 1.99631 0.00007 0.00000 0.00569 0.00567 2.00198 A26 1.90455 -0.00001 0.00000 -0.00334 -0.00331 1.90124 A27 1.89572 -0.00002 0.00000 0.00011 0.00007 1.89579 A28 1.90887 -0.00006 0.00000 -0.00520 -0.00516 1.90371 A29 1.89131 0.00002 0.00000 0.00250 0.00247 1.89378 A30 1.86238 0.00000 0.00000 0.00000 0.00000 1.86238 A31 1.93575 0.00009 0.00000 0.01278 0.00933 1.94508 A32 1.91962 -0.00006 0.00000 -0.00386 -0.00189 1.91773 A33 1.91453 0.00000 0.00000 -0.00273 -0.00264 1.91189 A34 1.92371 0.00000 0.00000 -0.00092 -0.00019 1.92352 A35 1.91287 -0.00005 0.00000 -0.00508 -0.00375 1.90913 A36 1.85570 0.00002 0.00000 -0.00088 -0.00143 1.85427 A37 1.94515 -0.00008 0.00000 0.01406 0.00904 1.95419 A38 1.92394 0.00006 0.00000 -0.00991 -0.00827 1.91567 A39 1.91923 -0.00006 0.00000 0.00212 0.00321 1.92244 A40 1.91579 0.00006 0.00000 -0.00998 -0.00867 1.90711 A41 1.90832 0.00003 0.00000 0.00395 0.00571 1.91403 A42 1.84895 0.00000 0.00000 -0.00099 -0.00164 1.84731 A43 2.23038 0.00018 0.00000 -0.02572 -0.02404 2.20634 A44 1.88376 -0.00038 0.00000 0.01283 0.01472 1.89848 A45 2.16031 0.00019 0.00000 0.01259 0.00898 2.16929 A46 2.10536 -0.00029 0.00000 -0.01583 -0.01953 2.08582 A47 2.14794 0.00044 0.00000 0.01826 0.02008 2.16802 A48 2.01175 -0.00020 0.00000 -0.00647 -0.00494 2.00681 A49 1.96684 0.00002 0.00000 -0.01201 -0.01672 1.95012 A50 1.91081 -0.00001 0.00000 -0.00012 0.00146 1.91227 A51 1.90850 -0.00001 0.00000 0.00266 0.00402 1.91251 A52 1.91393 -0.00006 0.00000 -0.00021 0.00064 1.91457 A53 1.91591 0.00005 0.00000 0.00840 0.01015 1.92606 A54 1.84380 0.00001 0.00000 0.00222 0.00159 1.84539 A55 1.94015 0.00007 0.00000 -0.01448 -0.01767 1.92247 A56 1.91014 -0.00001 0.00000 0.00486 0.00598 1.91612 A57 1.92358 -0.00003 0.00000 0.00253 0.00332 1.92690 A58 1.91265 0.00001 0.00000 0.00234 0.00234 1.91499 A59 1.91870 -0.00004 0.00000 0.00498 0.00689 1.92558 A60 1.85676 0.00000 0.00000 0.00052 -0.00001 1.85675 D1 -0.30942 0.00004 0.00000 0.01459 0.01453 -0.29489 D2 1.78952 0.00005 0.00000 0.01110 0.01109 1.80060 D3 -2.45337 0.00005 0.00000 0.01348 0.01347 -2.43990 D4 1.80664 0.00003 0.00000 0.01554 0.01549 1.82213 D5 -2.37761 0.00003 0.00000 0.01206 0.01205 -2.36556 D6 -0.33731 0.00004 0.00000 0.01443 0.01443 -0.32288 D7 -2.45450 0.00001 0.00000 0.01514 0.01510 -2.43941 D8 -0.35557 0.00001 0.00000 0.01165 0.01166 -0.34391 D9 1.68473 0.00002 0.00000 0.01403 0.01404 1.69877 D10 0.94512 0.00000 0.00000 -0.01298 -0.01303 0.93209 D11 3.08939 -0.00004 0.00000 -0.01830 -0.01831 3.07107 D12 -1.16979 -0.00005 0.00000 -0.02007 -0.02008 -1.18987 D13 -1.16655 -0.00002 0.00000 -0.01585 -0.01588 -1.18244 D14 0.97771 -0.00006 0.00000 -0.02117 -0.02117 0.95654 D15 3.00171 -0.00008 0.00000 -0.02294 -0.02293 2.97879 D16 3.09248 -0.00001 0.00000 -0.01458 -0.01463 3.07786 D17 -1.04644 -0.00005 0.00000 -0.01990 -0.01991 -1.06635 D18 0.97757 -0.00007 0.00000 -0.02167 -0.02167 0.95589 D19 -0.73083 0.00005 0.00000 -0.02262 -0.02261 -0.75344 D20 1.81966 -0.00003 0.00000 -0.00992 -0.00990 1.80976 D21 -2.82809 0.00005 0.00000 -0.01759 -0.01760 -2.84569 D22 -0.27761 -0.00002 0.00000 -0.00489 -0.00488 -0.28249 D23 1.36384 0.00008 0.00000 -0.01699 -0.01701 1.34683 D24 -2.36886 0.00001 0.00000 -0.00430 -0.00430 -2.37315 D25 1.36022 0.00000 0.00000 0.02863 0.02861 1.38883 D26 -1.46128 -0.00020 0.00000 0.01154 0.01162 -1.44966 D27 -1.16399 0.00010 0.00000 0.01426 0.01423 -1.14975 D28 2.29769 -0.00010 0.00000 -0.00283 -0.00275 2.29494 D29 -0.64185 0.00001 0.00000 -0.01710 -0.01697 -0.65881 D30 1.45602 0.00001 0.00000 -0.01549 -0.01541 1.44061 D31 -2.73695 0.00002 0.00000 -0.01400 -0.01390 -2.75085 D32 2.06844 -0.00009 0.00000 0.00551 0.00554 2.07397 D33 -2.11688 -0.00009 0.00000 0.00712 0.00709 -2.10979 D34 -0.02666 -0.00008 0.00000 0.00861 0.00860 -0.01806 D35 2.61101 0.00008 0.00000 0.01438 0.01417 2.62518 D36 -0.39167 0.00015 0.00000 0.01505 0.01540 -0.37627 D37 -0.12613 0.00007 0.00000 -0.00219 -0.00254 -0.12868 D38 -3.12881 0.00014 0.00000 -0.00153 -0.00131 -3.13013 D39 -0.43216 0.00001 0.00000 0.01540 0.01544 -0.41672 D40 -2.57408 0.00003 0.00000 0.01971 0.01971 -2.55437 D41 1.68518 0.00005 0.00000 0.02114 0.02115 1.70633 D42 -2.56312 0.00006 0.00000 0.01474 0.01478 -2.54834 D43 1.57815 0.00008 0.00000 0.01905 0.01906 1.59721 D44 -0.44577 0.00009 0.00000 0.02048 0.02050 -0.42528 D45 1.66406 0.00007 0.00000 0.01640 0.01643 1.68049 D46 -0.47786 0.00008 0.00000 0.02071 0.02071 -0.45715 D47 -2.50178 0.00010 0.00000 0.02214 0.02215 -2.47963 D48 0.71579 -0.00005 0.00000 -0.15014 -0.14993 0.56586 D49 2.84761 0.00002 0.00000 -0.16014 -0.16058 2.68704 D50 -1.40333 0.00001 0.00000 -0.16593 -0.16555 -1.56888 D51 2.84832 -0.00004 0.00000 -0.14537 -0.14517 2.70315 D52 -1.30303 0.00003 0.00000 -0.15537 -0.15583 -1.45886 D53 0.72921 0.00002 0.00000 -0.16116 -0.16079 0.56841 D54 -1.39972 -0.00005 0.00000 -0.15028 -0.14954 -1.54925 D55 0.73211 0.00002 0.00000 -0.16028 -0.16019 0.57192 D56 2.76435 0.00001 0.00000 -0.16607 -0.16516 2.59919 D57 -1.09573 -0.00008 0.00000 0.00044 0.00254 -1.09319 D58 1.01942 -0.00002 0.00000 -0.00277 -0.00199 1.01743 D59 3.05557 -0.00004 0.00000 0.00220 0.00350 3.05907 D60 3.05730 -0.00005 0.00000 -0.00266 -0.00126 3.05604 D61 -1.11073 0.00000 0.00000 -0.00586 -0.00580 -1.11653 D62 0.92542 -0.00002 0.00000 -0.00090 -0.00030 0.92512 D63 1.02074 -0.00005 0.00000 0.00194 0.00279 1.02354 D64 3.13590 0.00000 0.00000 -0.00126 -0.00175 3.13415 D65 -1.11113 -0.00002 0.00000 0.00371 0.00375 -1.10739 D66 -2.97955 0.00024 0.00000 0.16890 0.16924 -2.81031 D67 0.00288 0.00012 0.00000 0.16745 0.16763 0.17051 D68 1.16711 0.00018 0.00000 0.17890 0.17967 1.34678 D69 -2.13365 0.00006 0.00000 0.17745 0.17807 -1.95558 D70 -0.85410 0.00013 0.00000 0.18347 0.18331 -0.67078 D71 2.12833 0.00001 0.00000 0.18202 0.18171 2.31004 D72 2.62740 -0.00014 0.00000 -0.01798 -0.01695 2.61045 D73 -0.72742 -0.00048 0.00000 -0.04233 -0.04190 -0.76933 D74 -0.38217 -0.00007 0.00000 -0.01358 -0.01249 -0.39466 D75 2.54619 -0.00041 0.00000 -0.03793 -0.03744 2.50875 D76 -0.00613 -0.00002 0.00000 -0.14966 -0.14898 -0.15511 D77 2.12885 -0.00009 0.00000 -0.15822 -0.15841 1.97044 D78 -2.14199 -0.00009 0.00000 -0.15414 -0.15343 -2.29542 D79 -2.95035 0.00022 0.00000 -0.13016 -0.12943 -3.07977 D80 -0.81536 0.00015 0.00000 -0.13872 -0.13885 -0.95422 D81 1.19698 0.00015 0.00000 -0.13464 -0.13387 1.06311 D82 0.72015 -0.00001 0.00000 0.14925 0.14907 0.86922 D83 -1.39354 -0.00005 0.00000 0.15100 0.15146 -1.24208 D84 2.85485 -0.00003 0.00000 0.14612 0.14607 3.00092 D85 -1.41308 0.00003 0.00000 0.15779 0.15807 -1.25501 D86 2.75642 -0.00001 0.00000 0.15954 0.16046 2.91687 D87 0.72162 0.00001 0.00000 0.15466 0.15506 0.87669 D88 2.85183 0.00003 0.00000 0.15045 0.14994 3.00177 D89 0.73815 -0.00001 0.00000 0.15220 0.15233 0.89047 D90 -1.29665 0.00000 0.00000 0.14732 0.14693 -1.14971 Item Value Threshold Converged? Maximum Force 0.000751 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.467380 0.001800 NO RMS Displacement 0.103797 0.001200 NO Predicted change in Energy=-1.372696D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309803 -0.314607 -1.147450 2 6 0 -1.615294 -1.412252 -0.272233 3 6 0 -1.293808 -0.746151 1.027792 4 6 0 -0.757512 0.567787 0.827569 5 6 0 -1.764833 1.616694 0.542870 6 6 0 -2.831706 0.918871 -0.363154 7 1 0 -1.581365 0.034924 -1.902816 8 1 0 -2.290803 -2.271605 -0.118094 9 1 0 -2.241127 2.018634 1.454801 10 1 0 -3.233238 1.655412 -1.080149 11 6 0 2.750557 0.662947 -0.724651 12 6 0 1.444795 1.339275 -0.271528 13 6 0 0.606276 0.430303 0.566513 14 6 0 1.038877 -0.804706 1.066810 15 6 0 2.170139 -1.519379 0.391659 16 6 0 2.557865 -0.846413 -0.934012 17 1 0 3.114211 1.134017 -1.655480 18 1 0 1.678618 2.257280 0.305582 19 1 0 3.049824 -1.546628 1.068907 20 1 0 1.766098 -1.022185 -1.687849 21 1 0 -0.728381 -1.804686 -0.801057 22 1 0 -3.148743 -0.770107 -1.700046 23 1 0 -3.678027 0.600519 0.272904 24 1 0 -1.309284 2.477271 0.020061 25 1 0 0.862925 1.676180 -1.153727 26 1 0 3.537670 0.830930 0.035340 27 1 0 3.479853 -1.299723 -1.339121 28 1 0 1.890338 -2.579019 0.219172 29 1 0 0.761297 -1.200778 2.038959 30 1 0 -1.924744 -0.972697 1.876550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566261 0.000000 3 C 2.439294 1.495697 0.000000 4 C 2.662503 2.421964 1.433226 0.000000 5 C 2.623756 3.140266 2.457651 1.481875 0.000000 6 C 1.552085 2.630981 2.659353 2.417304 1.563986 7 H 1.106061 2.180429 3.046511 2.901323 2.918396 8 H 2.211284 1.103883 2.152688 3.362649 3.978993 9 H 3.495774 3.891695 2.953605 2.167831 1.104550 10 H 2.176749 3.561045 3.737955 3.309310 2.189041 11 C 5.171229 4.855079 4.627473 3.837316 4.785916 12 C 4.195184 4.115221 3.679291 2.579411 3.322938 13 C 3.463535 3.005641 2.281917 1.395338 2.651460 14 C 4.044354 3.034267 2.333747 2.273321 3.741454 15 C 4.887761 3.844702 3.605756 3.621798 5.034066 16 C 4.901282 4.263025 4.323670 4.011839 5.189778 17 H 5.637068 5.546628 5.492324 4.634262 5.373155 18 H 4.963205 4.964795 4.286899 3.010247 3.510557 19 H 5.929226 4.855929 4.416967 4.361743 5.784829 20 H 4.172010 3.686453 4.100479 3.901788 4.940371 21 H 2.200277 1.104660 2.187440 2.877829 3.819190 22 H 1.103025 2.191453 3.298857 3.727839 3.555657 23 H 2.174142 2.933136 2.840400 2.972900 2.183072 24 H 3.187271 3.912476 3.377308 2.145378 1.105191 25 H 3.745594 4.056725 3.908736 2.789245 3.128434 26 H 6.074882 5.628456 5.178352 4.375553 5.384381 27 H 5.875994 5.206865 5.356917 5.112475 6.289206 28 H 4.963507 3.727235 3.761922 4.157360 5.573962 29 H 4.513330 3.321824 2.335080 2.627179 4.069123 30 H 3.118642 2.215002 1.081569 2.199064 2.917056 6 7 8 9 10 6 C 0.000000 7 H 2.171468 0.000000 8 H 3.245269 3.001435 0.000000 9 H 2.205271 3.955247 4.569750 0.000000 10 H 1.103541 2.455901 4.151530 2.746304 0.000000 11 C 5.599807 4.532994 5.864710 5.612915 6.075951 12 C 4.298092 3.676965 5.197758 4.126471 4.757920 13 C 3.594815 3.322602 4.020207 3.379283 4.353649 14 C 4.471792 4.048373 3.826560 4.345137 5.377042 15 C 5.615448 4.664145 4.552548 5.753875 6.437546 16 C 5.699963 4.341493 5.119226 6.078260 6.310100 17 H 6.088540 4.828832 6.570845 6.255881 6.394762 18 H 4.752006 4.521435 6.037102 4.091706 5.138952 19 H 6.536198 5.725413 5.518774 6.391727 7.372135 20 H 5.163557 3.516987 4.525884 5.931331 5.703700 21 H 3.468933 2.307730 1.767940 4.689890 4.280711 22 H 2.177255 1.773659 2.343742 4.307424 2.504907 23 H 1.105521 3.074027 3.213466 2.339362 1.772396 24 H 2.212065 3.120343 4.851215 1.771203 2.363792 25 H 3.853417 3.037994 5.157862 4.069010 4.096877 26 H 6.382435 5.531238 6.604572 6.067950 6.911533 27 H 6.760950 5.264500 5.977954 7.179632 7.339311 28 H 5.905254 4.836140 4.205971 6.303506 6.772715 29 H 4.813805 4.748959 3.887784 4.440766 5.817471 30 H 3.068694 3.926425 2.408271 3.037438 4.166675 11 12 13 14 15 11 C 0.000000 12 C 1.538751 0.000000 13 C 2.513796 1.493873 0.000000 14 C 2.879789 2.559798 1.400959 0.000000 15 C 2.519043 3.022886 2.505494 1.498779 0.000000 16 C 1.535946 2.540677 2.773135 2.512439 1.536431 17 H 1.104804 2.178165 3.423771 3.934020 3.481746 18 H 2.179984 1.109262 2.134443 3.219393 3.809482 19 H 2.861579 3.563891 3.183015 2.143446 1.110520 20 H 2.176368 2.772308 2.921824 2.857322 2.175960 21 H 4.265919 3.858444 2.940533 2.759002 3.147283 22 H 6.148722 5.252689 4.547355 5.019248 5.764299 23 H 6.505821 5.204370 4.297724 4.985392 6.221665 24 H 4.508733 2.994162 2.856231 4.169042 5.312031 25 H 2.184926 1.109213 2.139463 3.334147 3.782673 26 H 1.106956 2.175479 3.005947 3.159620 2.742454 27 H 2.182091 3.499361 3.857704 3.462934 2.181559 28 H 3.484411 3.973955 3.290209 2.142816 1.109449 29 H 3.881774 3.501055 2.202851 1.085817 2.190877 30 H 5.594642 4.616627 3.176581 3.076841 4.389969 16 17 18 19 20 16 C 0.000000 17 H 2.179940 0.000000 18 H 3.455804 2.677389 0.000000 19 H 2.178076 3.822602 4.114922 0.000000 20 H 1.107276 2.543160 3.838790 3.085887 0.000000 21 H 3.425694 4.912386 4.849522 4.223529 2.760641 22 H 5.758299 6.546165 6.040780 6.833178 4.921316 23 H 6.514338 7.080804 5.607100 7.106887 6.009677 24 H 5.187675 4.917223 3.009564 6.024422 4.961968 25 H 3.047059 2.369385 1.769919 4.484319 2.895199 26 H 2.170977 1.769195 2.358725 2.637998 3.088994 27 H 1.104385 2.481304 4.312977 2.458554 1.770761 28 H 2.185715 4.335761 4.841702 1.769828 2.464933 29 H 3.491675 4.963502 3.975455 2.509576 3.864016 30 H 5.292352 6.504195 5.087721 5.072279 5.131248 21 22 23 24 25 21 H 0.000000 22 H 2.781490 0.000000 23 H 3.954594 2.459937 0.000000 24 H 4.398504 4.109482 3.032668 0.000000 25 H 3.843574 4.730356 4.879813 2.595770 0.000000 26 H 5.083820 7.091051 7.223283 5.118949 3.046734 27 H 4.272439 6.659508 7.579234 6.248911 3.967200 28 H 2.915158 5.687521 6.412412 5.986926 4.587716 29 H 3.263362 5.427158 5.105998 4.678813 4.298890 30 H 3.048453 3.785664 2.849682 3.965806 4.895940 26 27 28 29 30 26 H 0.000000 27 H 2.536172 0.000000 28 H 3.791470 2.567379 0.000000 29 H 3.981278 4.337253 2.546743 0.000000 30 H 6.039958 6.297393 4.458925 2.700595 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.208053 -0.487827 1.276491 2 6 0 1.400142 -1.564212 0.475338 3 6 0 1.215573 -0.991671 -0.894056 4 6 0 0.856626 0.394861 -0.840920 5 6 0 1.987241 1.324120 -0.608233 6 6 0 2.918618 0.583240 0.406502 7 1 0 1.509257 0.027059 1.962020 8 1 0 1.957230 -2.516248 0.432471 9 1 0 2.543783 1.568524 -1.530490 10 1 0 3.392576 1.326715 1.070137 11 6 0 -2.655472 1.104214 0.532754 12 6 0 -1.255540 1.554421 0.079698 13 6 0 -0.521095 0.465074 -0.631336 14 6 0 -1.100806 -0.744807 -1.034831 15 6 0 -2.340542 -1.234220 -0.349360 16 6 0 -2.676920 -0.389634 0.889246 17 1 0 -2.982370 1.707894 1.398375 18 1 0 -1.343043 2.434472 -0.589865 19 1 0 -3.192789 -1.210948 -1.060969 20 1 0 -1.941881 -0.594059 1.691735 21 1 0 0.451035 -1.782374 0.996754 22 1 0 2.958433 -0.994071 1.906817 23 1 0 3.734417 0.095178 -0.157808 24 1 0 1.635875 2.284296 -0.188652 25 1 0 -0.662861 1.895992 0.952861 26 1 0 -3.386758 1.299738 -0.274924 27 1 0 -3.664930 -0.675293 1.291614 28 1 0 -2.213347 -2.299588 -0.067065 29 1 0 -0.847562 -1.267166 -1.952440 30 1 0 1.837655 -1.381476 -1.688322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7058643 0.6760721 0.6087039 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 417.2175235053 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003870 -0.002467 0.002106 Ang= -0.58 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) = 0.908796330051E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129266 0.000416541 0.000451760 2 6 -0.000337729 -0.000660343 0.000271458 3 6 0.001433823 0.000578119 0.000957743 4 6 -0.000629126 -0.002647415 0.003588124 5 6 -0.000122622 0.000156290 -0.000961809 6 6 0.000046957 0.000397341 -0.000782025 7 1 0.000035970 -0.000123608 0.000186014 8 1 0.000112247 -0.000016084 -0.000086840 9 1 -0.000140910 -0.000292870 -0.000073698 10 1 -0.000026281 -0.000164047 -0.000026196 11 6 0.000493134 0.000353579 -0.000854577 12 6 0.000718931 0.000066842 -0.000360393 13 6 -0.001964512 0.000360682 -0.000665799 14 6 0.003195285 0.000750500 0.000190255 15 6 -0.001074875 -0.001195215 0.000763024 16 6 0.000809323 0.000067510 -0.000291941 17 1 -0.000003665 -0.000038565 0.000008309 18 1 -0.000317777 0.000129352 -0.000109504 19 1 -0.000145871 -0.000288393 0.000158167 20 1 0.000115025 0.000138932 0.000010894 21 1 -0.000437322 0.000539132 -0.000149779 22 1 -0.000045341 0.000164349 0.000198195 23 1 0.000059718 0.000067104 0.000105211 24 1 -0.000047967 -0.000133363 0.000271816 25 1 0.000198533 -0.000400649 -0.000033974 26 1 0.000181481 0.000063857 -0.000071210 27 1 0.000047781 0.000091738 0.000163025 28 1 0.000088096 0.000448270 -0.000356490 29 1 -0.002370430 0.000730547 -0.001470063 30 1 -0.000001142 0.000439869 -0.001029698 ------------------------------------------------------------------- Cartesian Forces: Max 0.003588124 RMS 0.000807034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002939492 RMS 0.000505084 Search for a saddle point. Step number 28 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03883 0.00095 0.00274 0.00401 0.00933 Eigenvalues --- 0.01105 0.01353 0.01788 0.01902 0.02556 Eigenvalues --- 0.02975 0.03066 0.03068 0.03154 0.03165 Eigenvalues --- 0.03273 0.03356 0.03386 0.03418 0.03503 Eigenvalues --- 0.03702 0.04038 0.04132 0.04591 0.04684 Eigenvalues --- 0.05239 0.05863 0.06128 0.06618 0.06670 Eigenvalues --- 0.06761 0.06821 0.06864 0.07243 0.07310 Eigenvalues --- 0.07387 0.07472 0.07604 0.08400 0.08788 Eigenvalues --- 0.08972 0.09542 0.09583 0.09676 0.10010 Eigenvalues --- 0.12286 0.13245 0.14162 0.15239 0.16381 Eigenvalues --- 0.16758 0.20454 0.22874 0.23937 0.24505 Eigenvalues --- 0.24781 0.24843 0.25181 0.25321 0.25401 Eigenvalues --- 0.25405 0.25436 0.25441 0.25463 0.25481 Eigenvalues --- 0.26125 0.26573 0.27046 0.27175 0.27448 Eigenvalues --- 0.27717 0.31318 0.31419 0.34247 0.34434 Eigenvalues --- 0.34521 0.34955 0.38116 0.39416 0.43192 Eigenvalues --- 0.43710 0.49739 0.54366 0.64482 Eigenvectors required to have negative eigenvalues: D26 A17 D73 D37 A44 1 0.25829 0.24645 0.24041 0.23659 0.21649 D66 D68 D70 D25 D28 1 -0.18903 -0.17649 -0.17504 0.15774 0.15560 RFO step: Lambda0=1.692626432D-05 Lambda=-7.81925110D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05599231 RMS(Int)= 0.00155491 Iteration 2 RMS(Cart)= 0.00212378 RMS(Int)= 0.00025716 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00025715 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95980 0.00005 0.00000 -0.00053 -0.00052 2.95928 R2 2.93302 -0.00063 0.00000 -0.00330 -0.00332 2.92970 R3 2.09015 -0.00014 0.00000 -0.00014 -0.00014 2.09001 R4 2.08442 -0.00013 0.00000 -0.00009 -0.00009 2.08433 R5 2.82646 0.00007 0.00000 0.00235 0.00237 2.82883 R6 2.08604 -0.00007 0.00000 -0.00074 -0.00074 2.08530 R7 2.08751 -0.00047 0.00000 -0.00131 -0.00131 2.08619 R8 2.70840 -0.00120 0.00000 0.00074 0.00073 2.70914 R9 2.04387 -0.00090 0.00000 -0.00228 -0.00228 2.04159 R10 2.80034 0.00047 0.00000 0.00095 0.00096 2.80129 R11 2.63681 0.00039 0.00000 -0.00243 -0.00243 2.63438 R12 2.95551 -0.00047 0.00000 -0.00288 -0.00289 2.95262 R13 2.08730 -0.00011 0.00000 0.00012 0.00012 2.08742 R14 2.08851 -0.00025 0.00000 -0.00101 -0.00101 2.08750 R15 2.08539 -0.00008 0.00000 -0.00060 -0.00060 2.08480 R16 2.08913 0.00000 0.00000 0.00077 0.00077 2.08990 R17 2.90782 0.00095 0.00000 0.00115 0.00107 2.90888 R18 2.90252 0.00025 0.00000 0.00030 0.00033 2.90285 R19 2.08778 -0.00002 0.00000 0.00010 0.00010 2.08787 R20 2.09184 0.00009 0.00000 -0.00016 -0.00016 2.09169 R21 2.82301 0.00131 0.00000 -0.00047 -0.00037 2.82264 R22 2.09620 -0.00002 0.00000 -0.00069 -0.00069 2.09551 R23 2.09611 -0.00020 0.00000 -0.00023 -0.00023 2.09588 R24 2.64743 -0.00132 0.00000 0.00447 0.00466 2.65209 R25 2.83228 -0.00016 0.00000 -0.00430 -0.00430 2.82798 R26 2.05190 -0.00098 0.00000 -0.00026 -0.00026 2.05164 R27 2.90343 0.00095 0.00000 0.00402 0.00380 2.90723 R28 2.09858 -0.00001 0.00000 -0.00011 -0.00011 2.09847 R29 2.09655 -0.00039 0.00000 -0.00068 -0.00068 2.09587 R30 2.09245 -0.00011 0.00000 0.00004 0.00004 2.09248 R31 2.08698 -0.00006 0.00000 -0.00001 -0.00001 2.08697 A1 2.00830 0.00055 0.00000 0.00321 0.00317 2.01148 A2 1.88710 -0.00037 0.00000 -0.00302 -0.00302 1.88408 A3 1.90477 0.00002 0.00000 0.00017 0.00019 1.90496 A4 1.89169 0.00000 0.00000 0.00021 0.00023 1.89192 A5 1.90243 -0.00039 0.00000 -0.00187 -0.00187 1.90056 A6 1.86426 0.00016 0.00000 0.00120 0.00119 1.86546 A7 1.84305 -0.00007 0.00000 0.00562 0.00561 1.84866 A8 1.93077 0.00012 0.00000 0.00127 0.00128 1.93204 A9 1.91502 -0.00040 0.00000 -0.00774 -0.00775 1.90727 A10 1.93570 0.00013 0.00000 -0.00022 -0.00022 1.93548 A11 1.98420 0.00014 0.00000 -0.00083 -0.00082 1.98338 A12 1.85626 0.00007 0.00000 0.00172 0.00172 1.85798 A13 1.94688 -0.00003 0.00000 0.00057 0.00045 1.94733 A14 2.05264 -0.00033 0.00000 -0.00828 -0.00831 2.04433 A15 2.11758 0.00008 0.00000 -0.00411 -0.00418 2.11340 A16 2.00578 0.00040 0.00000 0.01096 0.01091 2.01669 A17 1.87710 0.00046 0.00000 -0.00820 -0.00822 1.86888 A18 2.34366 -0.00092 0.00000 -0.00643 -0.00641 2.33725 A19 1.83297 0.00022 0.00000 0.00373 0.00371 1.83668 A20 1.97368 -0.00001 0.00000 -0.00179 -0.00177 1.97192 A21 1.94105 -0.00014 0.00000 -0.00244 -0.00245 1.93859 A22 1.92463 -0.00023 0.00000 -0.00261 -0.00263 1.92200 A23 1.93324 0.00008 0.00000 0.00211 0.00215 1.93539 A24 1.85974 0.00008 0.00000 0.00099 0.00098 1.86073 A25 2.00198 -0.00035 0.00000 -0.00309 -0.00310 1.99887 A26 1.90124 0.00007 0.00000 0.00163 0.00164 1.90288 A27 1.89579 0.00013 0.00000 0.00012 0.00010 1.89588 A28 1.90371 0.00032 0.00000 0.00377 0.00378 1.90749 A29 1.89378 -0.00010 0.00000 -0.00219 -0.00220 1.89158 A30 1.86238 -0.00005 0.00000 -0.00008 -0.00008 1.86229 A31 1.94508 -0.00034 0.00000 -0.00051 -0.00129 1.94379 A32 1.91773 0.00030 0.00000 -0.00138 -0.00085 1.91688 A33 1.91189 -0.00003 0.00000 0.00164 0.00158 1.91347 A34 1.92352 0.00007 0.00000 -0.00287 -0.00273 1.92078 A35 1.90913 0.00012 0.00000 0.00262 0.00294 1.91207 A36 1.85427 -0.00010 0.00000 0.00060 0.00048 1.85475 A37 1.95419 0.00023 0.00000 0.00120 0.00002 1.95422 A38 1.91567 -0.00010 0.00000 0.00259 0.00294 1.91861 A39 1.92244 0.00000 0.00000 -0.00306 -0.00275 1.91969 A40 1.90711 -0.00007 0.00000 0.00117 0.00145 1.90856 A41 1.91403 -0.00012 0.00000 -0.00318 -0.00273 1.91130 A42 1.84731 0.00005 0.00000 0.00131 0.00116 1.84846 A43 2.20634 0.00294 0.00000 0.02236 0.02277 2.22912 A44 1.89848 -0.00240 0.00000 -0.01606 -0.01563 1.88286 A45 2.16929 -0.00052 0.00000 -0.00581 -0.00667 2.16262 A46 2.08582 0.00117 0.00000 0.01604 0.01495 2.10078 A47 2.16802 -0.00222 0.00000 -0.01843 -0.01799 2.15003 A48 2.00681 0.00124 0.00000 0.00634 0.00679 2.01360 A49 1.95012 -0.00045 0.00000 0.01085 0.00935 1.95946 A50 1.91227 -0.00007 0.00000 -0.00329 -0.00276 1.90952 A51 1.91251 0.00043 0.00000 0.00021 0.00063 1.91314 A52 1.91457 0.00029 0.00000 -0.00047 -0.00013 1.91444 A53 1.92606 -0.00011 0.00000 -0.00787 -0.00738 1.91869 A54 1.84539 -0.00006 0.00000 -0.00008 -0.00029 1.84510 A55 1.92247 0.00039 0.00000 0.01638 0.01542 1.93790 A56 1.91612 -0.00033 0.00000 -0.00749 -0.00712 1.90900 A57 1.92690 -0.00003 0.00000 -0.00221 -0.00200 1.92489 A58 1.91499 -0.00020 0.00000 -0.00319 -0.00319 1.91180 A59 1.92558 0.00003 0.00000 -0.00544 -0.00486 1.92072 A60 1.85675 0.00011 0.00000 0.00120 0.00103 1.85777 D1 -0.29489 -0.00020 0.00000 -0.00683 -0.00685 -0.30174 D2 1.80060 -0.00001 0.00000 -0.00305 -0.00305 1.79756 D3 -2.43990 -0.00010 0.00000 -0.00488 -0.00488 -2.44478 D4 1.82213 -0.00010 0.00000 -0.00666 -0.00668 1.81545 D5 -2.36556 0.00009 0.00000 -0.00288 -0.00288 -2.36844 D6 -0.32288 0.00000 0.00000 -0.00471 -0.00471 -0.32759 D7 -2.43941 -0.00010 0.00000 -0.00679 -0.00681 -2.44622 D8 -0.34391 0.00008 0.00000 -0.00301 -0.00301 -0.34692 D9 1.69877 -0.00001 0.00000 -0.00484 -0.00484 1.69393 D10 0.93209 -0.00030 0.00000 0.00216 0.00214 0.93423 D11 3.07107 -0.00008 0.00000 0.00615 0.00615 3.07722 D12 -1.18987 -0.00003 0.00000 0.00700 0.00700 -1.18287 D13 -1.18244 -0.00020 0.00000 0.00374 0.00373 -1.17871 D14 0.95654 0.00002 0.00000 0.00774 0.00774 0.96429 D15 2.97879 0.00008 0.00000 0.00858 0.00859 2.98737 D16 3.07786 -0.00018 0.00000 0.00321 0.00319 3.08104 D17 -1.06635 0.00004 0.00000 0.00721 0.00720 -1.05915 D18 0.95589 0.00010 0.00000 0.00805 0.00805 0.96394 D19 -0.75344 0.00036 0.00000 0.01630 0.01631 -0.73713 D20 1.80976 -0.00005 0.00000 -0.00322 -0.00318 1.80658 D21 -2.84569 0.00018 0.00000 0.01151 0.01150 -2.83419 D22 -0.28249 -0.00023 0.00000 -0.00801 -0.00799 -0.29048 D23 1.34683 -0.00011 0.00000 0.01002 0.01001 1.35684 D24 -2.37315 -0.00051 0.00000 -0.00950 -0.00948 -2.38263 D25 1.38883 -0.00057 0.00000 -0.02254 -0.02254 1.36629 D26 -1.44966 -0.00021 0.00000 -0.01157 -0.01152 -1.46118 D27 -1.14975 0.00001 0.00000 -0.00069 -0.00070 -1.15045 D28 2.29494 0.00037 0.00000 0.01028 0.01033 2.30526 D29 -0.65881 0.00004 0.00000 0.01081 0.01088 -0.64793 D30 1.44061 -0.00010 0.00000 0.00904 0.00908 1.44969 D31 -2.75085 -0.00010 0.00000 0.00733 0.00738 -2.74346 D32 2.07397 0.00000 0.00000 -0.00279 -0.00277 2.07120 D33 -2.10979 -0.00015 0.00000 -0.00456 -0.00457 -2.11436 D34 -0.01806 -0.00015 0.00000 -0.00627 -0.00627 -0.02433 D35 2.62518 0.00018 0.00000 -0.00804 -0.00807 2.61711 D36 -0.37627 0.00012 0.00000 -0.01074 -0.01064 -0.38692 D37 -0.12868 0.00020 0.00000 0.00164 0.00155 -0.12713 D38 -3.13013 0.00015 0.00000 -0.00105 -0.00103 -3.13115 D39 -0.41672 0.00014 0.00000 -0.00612 -0.00610 -0.42283 D40 -2.55437 0.00005 0.00000 -0.00896 -0.00896 -2.56333 D41 1.70633 -0.00001 0.00000 -0.00970 -0.00969 1.69664 D42 -2.54834 0.00014 0.00000 -0.00480 -0.00478 -2.55311 D43 1.59721 0.00006 0.00000 -0.00764 -0.00763 1.58957 D44 -0.42528 -0.00001 0.00000 -0.00838 -0.00837 -0.43365 D45 1.68049 0.00014 0.00000 -0.00569 -0.00567 1.67482 D46 -0.45715 0.00005 0.00000 -0.00853 -0.00853 -0.46568 D47 -2.47963 -0.00001 0.00000 -0.00927 -0.00926 -2.48890 D48 0.56586 -0.00007 0.00000 0.06654 0.06661 0.63247 D49 2.68704 -0.00007 0.00000 0.07063 0.07051 2.75755 D50 -1.56888 -0.00007 0.00000 0.07196 0.07203 -1.49685 D51 2.70315 0.00000 0.00000 0.06159 0.06168 2.76484 D52 -1.45886 -0.00001 0.00000 0.06567 0.06558 -1.39327 D53 0.56841 0.00000 0.00000 0.06700 0.06710 0.63551 D54 -1.54925 0.00003 0.00000 0.06247 0.06269 -1.48656 D55 0.57192 0.00003 0.00000 0.06656 0.06659 0.63851 D56 2.59919 0.00003 0.00000 0.06789 0.06811 2.66730 D57 -1.09319 0.00046 0.00000 0.01026 0.01093 -1.08226 D58 1.01743 0.00026 0.00000 0.01195 0.01219 1.02962 D59 3.05907 0.00018 0.00000 0.00761 0.00803 3.06710 D60 3.05604 0.00026 0.00000 0.01437 0.01478 3.07082 D61 -1.11653 0.00006 0.00000 0.01605 0.01605 -1.10048 D62 0.92512 -0.00002 0.00000 0.01172 0.01188 0.93700 D63 1.02354 0.00028 0.00000 0.01376 0.01405 1.03759 D64 3.13415 0.00007 0.00000 0.01544 0.01532 -3.13371 D65 -1.10739 0.00000 0.00000 0.01111 0.01115 -1.09624 D66 -2.81031 -0.00045 0.00000 -0.08479 -0.08479 -2.89510 D67 0.17051 -0.00046 0.00000 -0.08193 -0.08193 0.08858 D68 1.34678 -0.00042 0.00000 -0.08967 -0.08952 1.25726 D69 -1.95558 -0.00043 0.00000 -0.08682 -0.08667 -2.04225 D70 -0.67078 -0.00038 0.00000 -0.09012 -0.09020 -0.76098 D71 2.31004 -0.00039 0.00000 -0.08727 -0.08735 2.22270 D72 2.61045 0.00060 0.00000 0.00936 0.00957 2.62002 D73 -0.76933 0.00180 0.00000 0.03103 0.03099 -0.73833 D74 -0.39466 0.00020 0.00000 0.00393 0.00417 -0.39049 D75 2.50875 0.00140 0.00000 0.02560 0.02559 2.53434 D76 -0.15511 0.00048 0.00000 0.08155 0.08173 -0.07338 D77 1.97044 0.00050 0.00000 0.08590 0.08589 2.05633 D78 -2.29542 0.00063 0.00000 0.08406 0.08434 -2.21108 D79 -3.07977 -0.00015 0.00000 0.06529 0.06533 -3.01444 D80 -0.95422 -0.00013 0.00000 0.06964 0.06949 -0.88472 D81 1.06311 0.00000 0.00000 0.06780 0.06794 1.13105 D82 0.86922 -0.00041 0.00000 -0.08598 -0.08593 0.78329 D83 -1.24208 -0.00012 0.00000 -0.08509 -0.08487 -1.32695 D84 3.00092 -0.00016 0.00000 -0.08144 -0.08138 2.91953 D85 -1.25501 -0.00022 0.00000 -0.08873 -0.08861 -1.34363 D86 2.91687 0.00007 0.00000 -0.08783 -0.08755 2.82932 D87 0.87669 0.00003 0.00000 -0.08418 -0.08407 0.79262 D88 3.00177 -0.00025 0.00000 -0.08378 -0.08393 2.91785 D89 0.89047 0.00003 0.00000 -0.08289 -0.08287 0.80761 D90 -1.14971 0.00000 0.00000 -0.07924 -0.07938 -1.22909 Item Value Threshold Converged? Maximum Force 0.002939 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.264087 0.001800 NO RMS Displacement 0.055906 0.001200 NO Predicted change in Energy=-4.576974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346773 -0.309919 -1.125579 2 6 0 -1.632449 -1.408829 -0.268578 3 6 0 -1.272482 -0.749997 1.026501 4 6 0 -0.756053 0.571342 0.820071 5 6 0 -1.769455 1.618642 0.548719 6 6 0 -2.855287 0.920908 -0.331853 7 1 0 -1.632674 0.040842 -1.893849 8 1 0 -2.303022 -2.268762 -0.099636 9 1 0 -2.228447 2.023258 1.468383 10 1 0 -3.278288 1.654908 -1.038551 11 6 0 2.786869 0.675456 -0.691342 12 6 0 1.441208 1.329138 -0.328874 13 6 0 0.600537 0.439605 0.527327 14 6 0 1.032737 -0.795663 1.034195 15 6 0 2.151196 -1.536104 0.370628 16 6 0 2.633038 -0.836896 -0.912236 17 1 0 3.202031 1.150500 -1.598358 18 1 0 1.617009 2.288273 0.199152 19 1 0 2.998254 -1.639206 1.081257 20 1 0 1.905847 -1.017004 -1.727623 21 1 0 -0.761386 -1.796192 -0.825299 22 1 0 -3.196392 -0.764953 -1.661912 23 1 0 -3.683917 0.599167 0.326120 24 1 0 -1.321463 2.476226 0.015690 25 1 0 0.884529 1.588169 -1.252504 26 1 0 3.519448 0.859027 0.117854 27 1 0 3.590744 -1.274641 -1.245149 28 1 0 1.826450 -2.570786 0.138147 29 1 0 0.736101 -1.175430 2.007068 30 1 0 -1.887233 -0.980972 1.884355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565986 0.000000 3 C 2.445244 1.496952 0.000000 4 C 2.663187 2.423696 1.433613 0.000000 5 C 2.618381 3.138841 2.466923 1.482381 0.000000 6 C 1.550330 2.631921 2.672512 2.419899 1.562457 7 H 1.105988 2.177855 3.046901 2.900906 2.911066 8 H 2.211682 1.103492 2.153333 3.362315 3.977055 9 H 3.490896 3.892488 2.966491 2.167098 1.104613 10 H 2.176198 3.562040 3.751168 3.315157 2.190278 11 C 5.245360 4.904421 4.632627 3.853246 4.815334 12 C 4.203575 4.116730 3.677493 2.592737 3.341008 13 C 3.461288 3.006060 2.274319 1.394055 2.647158 14 C 4.040007 3.029258 2.305684 2.261487 3.730528 15 C 4.896313 3.839368 3.573472 3.618759 5.035439 16 C 5.012159 4.351526 4.361117 4.058319 5.248429 17 H 5.757219 5.629447 5.524766 4.674468 5.435511 18 H 4.921085 4.944321 4.273727 2.994130 3.469689 19 H 5.933501 4.828927 4.362669 4.364580 5.798985 20 H 4.352838 3.847321 4.214056 4.012393 5.063221 21 H 2.193770 1.103965 2.187443 2.883139 3.816441 22 H 1.102979 2.191318 3.305937 3.728429 3.550291 23 H 2.172976 2.931593 2.850578 2.969369 2.180377 24 H 3.180623 3.907835 3.381220 2.143666 1.104657 25 H 3.749687 4.035503 3.913257 2.832139 3.207641 26 H 6.109427 5.642210 5.135873 4.342324 5.360518 27 H 6.016568 5.315397 5.393201 5.154360 6.349865 28 H 4.911651 3.671451 3.702408 4.123992 5.536282 29 H 4.479587 3.292881 2.275283 2.585865 4.026343 30 H 3.117883 2.209773 1.080363 2.195893 2.925028 6 7 8 9 10 6 C 0.000000 7 H 2.170053 0.000000 8 H 3.245445 3.000473 0.000000 9 H 2.202034 3.948357 4.570085 0.000000 10 H 1.103226 2.458615 4.150649 2.742730 0.000000 11 C 5.658923 4.623973 5.909782 5.624445 6.153537 12 C 4.315846 3.682065 5.197758 4.144671 4.783661 13 C 3.593405 3.317882 4.019824 3.375899 4.355941 14 C 4.464240 4.046925 3.818754 4.332454 5.374618 15 C 5.620966 4.683192 4.538501 5.749382 6.453498 16 C 5.792101 4.464335 5.203388 6.122243 6.416293 17 H 6.192564 4.969208 6.651550 6.297357 6.523983 18 H 4.706706 4.471246 6.018511 4.058166 5.088909 19 H 6.543317 5.754938 5.467574 6.393897 7.398632 20 H 5.326544 3.696999 4.683141 6.045663 5.872750 21 H 3.465623 2.296876 1.768205 4.690570 4.276724 22 H 2.174290 1.774349 2.345262 4.302301 2.500203 23 H 1.105927 3.073693 3.211410 2.334778 1.772414 24 H 2.211881 3.110352 4.846820 1.771474 2.369632 25 H 3.908843 3.023550 5.134734 4.157301 4.168846 26 H 6.390877 5.591130 6.612981 6.018111 6.941175 27 H 6.870652 5.425441 6.085799 7.218198 7.470512 28 H 5.859308 4.786977 4.147324 6.270324 6.730487 29 H 4.771085 4.723089 3.856144 4.394352 5.779440 30 H 3.076663 3.922210 2.401563 3.052025 4.174479 11 12 13 14 15 11 C 0.000000 12 C 1.539315 0.000000 13 C 2.514127 1.493679 0.000000 14 C 2.866819 2.557262 1.403424 0.000000 15 C 2.534336 3.033644 2.516450 1.496504 0.000000 16 C 1.536120 2.540172 2.798724 2.520170 1.538442 17 H 1.104855 2.178073 3.433902 3.927305 3.492706 18 H 2.182368 1.108898 2.135062 3.247974 3.865309 19 H 2.923090 3.636472 3.221388 2.139401 1.110464 20 H 2.171290 2.770699 2.985020 2.904988 2.175389 21 H 4.326327 3.855587 2.946730 2.770858 3.159275 22 H 6.230265 5.260184 4.545371 5.015523 5.772572 23 H 6.550735 5.218120 4.292142 4.969280 6.213687 24 H 4.541042 3.011126 2.846696 4.157508 5.318283 25 H 2.183311 1.109091 2.137206 3.306602 3.741668 26 H 1.106873 2.177074 2.977184 3.124326 2.769956 27 H 2.180779 3.498534 3.875778 3.459513 2.179770 28 H 3.485476 3.946635 3.273649 2.141015 1.109087 29 H 3.861716 3.496665 2.194618 1.085679 2.193289 30 H 5.587952 4.616656 3.169947 3.046857 4.348385 16 17 18 19 20 16 C 0.000000 17 H 2.178131 0.000000 18 H 3.469031 2.652898 0.000000 19 H 2.179702 3.873541 4.255707 0.000000 20 H 1.107295 2.528809 3.836762 3.077384 0.000000 21 H 3.528445 4.998929 4.836230 4.218352 2.921550 22 H 5.877877 6.679282 5.996213 6.831027 5.108883 23 H 6.595432 7.171044 5.564981 7.087450 6.170521 24 H 5.241746 4.982439 2.950186 6.060707 5.065306 25 H 3.008988 2.383692 1.770304 4.508905 2.838267 26 H 2.173237 1.769490 2.380888 2.727812 3.086905 27 H 1.104379 2.481363 4.321573 2.428192 1.771451 28 H 2.181803 4.330778 4.863953 1.769300 2.429329 29 H 3.497902 4.948724 4.005222 2.487881 3.916800 30 H 5.317380 6.524805 5.080117 4.994620 5.237857 21 22 23 24 25 21 H 0.000000 22 H 2.773559 0.000000 23 H 3.950278 2.459834 0.000000 24 H 4.390274 4.103042 3.033300 0.000000 25 H 3.787538 4.728500 4.933647 2.695062 0.000000 26 H 5.124965 7.134941 7.211058 5.104918 3.058158 27 H 4.403332 6.818995 7.674682 6.307813 3.939459 28 H 2.867947 5.632955 6.359881 5.949511 4.485313 29 H 3.263452 5.393923 5.050875 4.640447 4.276017 30 H 3.045380 3.786367 2.855347 3.970419 4.911521 26 27 28 29 30 26 H 0.000000 27 H 2.532864 0.000000 28 H 3.824953 2.589639 0.000000 29 H 3.931306 4.328481 2.574636 0.000000 30 H 5.978154 6.315717 4.400932 2.633392 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.242541 -0.480010 1.266230 2 6 0 1.421265 -1.558881 0.482741 3 6 0 1.202012 -0.993944 -0.886068 4 6 0 0.858897 0.397012 -0.833514 5 6 0 1.991811 1.327007 -0.611999 6 6 0 2.940532 0.588070 0.385584 7 1 0 1.552821 0.035994 1.959941 8 1 0 1.977131 -2.510750 0.431253 9 1 0 2.535389 1.573676 -1.541433 10 1 0 3.430374 1.329283 1.039622 11 6 0 -2.693535 1.109779 0.477859 12 6 0 -1.259891 1.544358 0.123888 13 6 0 -0.513312 0.471643 -0.599286 14 6 0 -1.086725 -0.742591 -1.007246 15 6 0 -2.318412 -1.261499 -0.334040 16 6 0 -2.751278 -0.379508 0.849819 17 1 0 -3.075925 1.723919 1.312913 18 1 0 -1.285963 2.459599 -0.501660 19 1 0 -3.143935 -1.326093 -1.073953 20 1 0 -2.086223 -0.568209 1.714802 21 1 0 0.485738 -1.772227 1.028647 22 1 0 3.002821 -0.984003 1.886332 23 1 0 3.743341 0.097117 -0.195396 24 1 0 1.642178 2.284799 -0.186959 25 1 0 -0.709271 1.821810 1.045798 26 1 0 -3.363700 1.303218 -0.381576 27 1 0 -3.770795 -0.654088 1.173618 28 1 0 -2.143640 -2.300446 0.012540 29 1 0 -0.806499 -1.254145 -1.922934 30 1 0 1.812734 -1.388065 -1.685362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7246036 0.6692162 0.6000434 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 416.7515413955 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001713 0.001494 -0.001397 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.904414406127E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020784 -0.000058035 0.000042256 2 6 -0.000025756 0.000156944 0.000001868 3 6 0.000168193 -0.000453120 -0.000018018 4 6 0.000686047 0.001019581 -0.000231029 5 6 -0.000060465 -0.000076424 -0.000174232 6 6 0.000057541 -0.000050611 0.000060282 7 1 -0.000042427 0.000009043 -0.000057670 8 1 0.000009056 -0.000028699 -0.000021363 9 1 -0.000015679 -0.000114371 0.000040951 10 1 0.000088015 0.000015792 -0.000044738 11 6 -0.000138676 -0.000058125 0.000163969 12 6 0.000080188 0.000223773 0.000328702 13 6 -0.000443309 0.000082324 -0.000382704 14 6 -0.000444084 -0.000781533 0.000117479 15 6 0.000079115 0.000292970 -0.000051398 16 6 -0.000292013 0.000074080 -0.000031770 17 1 0.000058149 0.000087330 0.000057762 18 1 -0.000028994 0.000150357 -0.000194085 19 1 0.000016476 -0.000143642 -0.000005129 20 1 0.000046442 -0.000127340 -0.000038076 21 1 0.000072403 -0.000014082 0.000025646 22 1 -0.000007192 -0.000036269 0.000019138 23 1 -0.000063949 0.000069958 -0.000051796 24 1 -0.000061241 0.000102255 0.000063733 25 1 -0.000044761 -0.000198009 -0.000074389 26 1 -0.000058369 -0.000106641 0.000062697 27 1 0.000063407 0.000063635 0.000036494 28 1 -0.000122346 0.000003636 -0.000072225 29 1 0.000323385 -0.000014962 0.000280953 30 1 0.000121630 -0.000089817 0.000146691 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019581 RMS 0.000209724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000932746 RMS 0.000149271 Search for a saddle point. Step number 29 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03907 0.00066 0.00291 0.00405 0.00936 Eigenvalues --- 0.01111 0.01360 0.01794 0.01902 0.02560 Eigenvalues --- 0.02973 0.03066 0.03068 0.03155 0.03165 Eigenvalues --- 0.03272 0.03357 0.03388 0.03418 0.03502 Eigenvalues --- 0.03702 0.04054 0.04134 0.04592 0.04691 Eigenvalues --- 0.05237 0.05868 0.06130 0.06620 0.06670 Eigenvalues --- 0.06761 0.06822 0.06863 0.07246 0.07313 Eigenvalues --- 0.07388 0.07472 0.07609 0.08398 0.08774 Eigenvalues --- 0.08964 0.09539 0.09587 0.09674 0.10004 Eigenvalues --- 0.12340 0.13293 0.14224 0.15258 0.16383 Eigenvalues --- 0.16807 0.20494 0.22873 0.23940 0.24512 Eigenvalues --- 0.24778 0.24855 0.25181 0.25321 0.25401 Eigenvalues --- 0.25405 0.25437 0.25441 0.25463 0.25482 Eigenvalues --- 0.26125 0.26574 0.27051 0.27174 0.27462 Eigenvalues --- 0.27720 0.31324 0.31424 0.34293 0.34475 Eigenvalues --- 0.34527 0.34977 0.38209 0.39469 0.43197 Eigenvalues --- 0.43695 0.49738 0.54354 0.64472 Eigenvectors required to have negative eigenvalues: D26 A17 D37 D73 A44 1 0.25925 0.24712 0.23576 0.23394 0.21618 D66 D68 D70 D25 D28 1 -0.18188 -0.16834 -0.16667 0.15886 0.15346 RFO step: Lambda0=1.605742609D-05 Lambda=-1.93303261D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04543671 RMS(Int)= 0.00124162 Iteration 2 RMS(Cart)= 0.00166919 RMS(Int)= 0.00021350 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00021350 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95928 0.00002 0.00000 -0.00038 -0.00038 2.95891 R2 2.92970 0.00007 0.00000 -0.00007 -0.00007 2.92963 R3 2.09001 0.00002 0.00000 0.00027 0.00027 2.09028 R4 2.08433 0.00001 0.00000 0.00006 0.00006 2.08439 R5 2.82883 -0.00009 0.00000 -0.00123 -0.00123 2.82760 R6 2.08530 0.00001 0.00000 0.00048 0.00048 2.08578 R7 2.08619 0.00005 0.00000 0.00053 0.00053 2.08672 R8 2.70914 0.00026 0.00000 0.00172 0.00172 2.71086 R9 2.04159 0.00007 0.00000 -0.00087 -0.00087 2.04072 R10 2.80129 -0.00002 0.00000 -0.00112 -0.00112 2.80017 R11 2.63438 -0.00088 0.00000 -0.00112 -0.00112 2.63327 R12 2.95262 0.00005 0.00000 0.00061 0.00060 2.95322 R13 2.08742 0.00000 0.00000 0.00040 0.00040 2.08782 R14 2.08750 0.00002 0.00000 -0.00035 -0.00035 2.08715 R15 2.08480 0.00001 0.00000 0.00014 0.00014 2.08493 R16 2.08990 0.00000 0.00000 -0.00010 -0.00010 2.08980 R17 2.90888 -0.00016 0.00000 -0.00295 -0.00314 2.90574 R18 2.90285 0.00002 0.00000 -0.00058 -0.00052 2.90233 R19 2.08787 0.00001 0.00000 -0.00051 -0.00051 2.08737 R20 2.09169 -0.00001 0.00000 0.00031 0.00031 2.09199 R21 2.82264 -0.00017 0.00000 0.00060 0.00050 2.82315 R22 2.09551 0.00003 0.00000 -0.00172 -0.00172 2.09380 R23 2.09588 0.00004 0.00000 0.00158 0.00158 2.09745 R24 2.65209 0.00060 0.00000 -0.00134 -0.00126 2.65083 R25 2.82798 -0.00019 0.00000 0.00013 0.00026 2.82824 R26 2.05164 0.00017 0.00000 0.00082 0.00082 2.05245 R27 2.90723 -0.00011 0.00000 -0.00040 -0.00037 2.90686 R28 2.09847 0.00002 0.00000 -0.00035 -0.00035 2.09812 R29 2.09587 0.00005 0.00000 0.00196 0.00196 2.09783 R30 2.09248 0.00002 0.00000 -0.00065 -0.00065 2.09184 R31 2.08697 0.00002 0.00000 0.00082 0.00082 2.08779 A1 2.01148 0.00008 0.00000 -0.00052 -0.00052 2.01095 A2 1.88408 0.00001 0.00000 0.00054 0.00054 1.88462 A3 1.90496 -0.00005 0.00000 0.00005 0.00005 1.90501 A4 1.89192 -0.00008 0.00000 -0.00043 -0.00043 1.89149 A5 1.90056 0.00004 0.00000 0.00099 0.00099 1.90155 A6 1.86546 0.00000 0.00000 -0.00066 -0.00066 1.86479 A7 1.84866 0.00003 0.00000 0.00121 0.00121 1.84987 A8 1.93204 0.00003 0.00000 -0.00035 -0.00034 1.93170 A9 1.90727 -0.00001 0.00000 0.00085 0.00085 1.90813 A10 1.93548 -0.00004 0.00000 -0.00094 -0.00094 1.93454 A11 1.98338 0.00000 0.00000 -0.00001 -0.00001 1.98337 A12 1.85798 0.00000 0.00000 -0.00075 -0.00075 1.85723 A13 1.94733 -0.00014 0.00000 -0.00214 -0.00217 1.94516 A14 2.04433 0.00009 0.00000 0.00674 0.00671 2.05104 A15 2.11340 0.00004 0.00000 0.00405 0.00401 2.11741 A16 2.01669 0.00020 0.00000 -0.00117 -0.00120 2.01549 A17 1.86888 -0.00093 0.00000 -0.00384 -0.00382 1.86506 A18 2.33725 0.00075 0.00000 0.00429 0.00430 2.34154 A19 1.83668 -0.00013 0.00000 -0.00198 -0.00202 1.83466 A20 1.97192 -0.00001 0.00000 -0.00168 -0.00168 1.97024 A21 1.93859 0.00010 0.00000 0.00286 0.00287 1.94147 A22 1.92200 0.00007 0.00000 -0.00129 -0.00128 1.92072 A23 1.93539 0.00000 0.00000 0.00177 0.00178 1.93718 A24 1.86073 -0.00002 0.00000 0.00036 0.00036 1.86108 A25 1.99887 -0.00001 0.00000 0.00103 0.00101 1.99988 A26 1.90288 -0.00001 0.00000 -0.00014 -0.00014 1.90274 A27 1.89588 0.00002 0.00000 -0.00009 -0.00007 1.89581 A28 1.90749 -0.00003 0.00000 -0.00071 -0.00070 1.90679 A29 1.89158 0.00003 0.00000 -0.00010 -0.00010 1.89149 A30 1.86229 0.00000 0.00000 -0.00006 -0.00006 1.86223 A31 1.94379 0.00005 0.00000 -0.00874 -0.00975 1.93404 A32 1.91688 -0.00007 0.00000 0.00318 0.00363 1.92050 A33 1.91347 0.00003 0.00000 0.00079 0.00093 1.91440 A34 1.92078 -0.00001 0.00000 0.00425 0.00456 1.92535 A35 1.91207 -0.00001 0.00000 -0.00019 0.00009 1.91216 A36 1.85475 0.00001 0.00000 0.00121 0.00105 1.85580 A37 1.95422 -0.00021 0.00000 -0.00968 -0.01100 1.94322 A38 1.91861 0.00008 0.00000 0.00574 0.00623 1.92484 A39 1.91969 0.00000 0.00000 -0.00126 -0.00108 1.91861 A40 1.90856 0.00013 0.00000 0.01036 0.01080 1.91936 A41 1.91130 0.00004 0.00000 -0.00496 -0.00461 1.90669 A42 1.84846 -0.00003 0.00000 0.00043 0.00027 1.84873 A43 2.22912 0.00013 0.00000 -0.00859 -0.00817 2.22094 A44 1.88286 -0.00041 0.00000 0.00712 0.00761 1.89047 A45 2.16262 0.00028 0.00000 0.00105 0.00013 2.16275 A46 2.10078 -0.00031 0.00000 0.00214 0.00145 2.10223 A47 2.15003 0.00033 0.00000 0.00173 0.00210 2.15213 A48 2.01360 -0.00004 0.00000 -0.00417 -0.00389 2.00971 A49 1.95946 0.00006 0.00000 0.00808 0.00734 1.96681 A50 1.90952 -0.00002 0.00000 0.00214 0.00235 1.91186 A51 1.91314 -0.00003 0.00000 -0.00634 -0.00610 1.90704 A52 1.91444 -0.00001 0.00000 -0.00003 0.00007 1.91450 A53 1.91869 -0.00002 0.00000 -0.00293 -0.00264 1.91605 A54 1.84510 0.00000 0.00000 -0.00150 -0.00159 1.84350 A55 1.93790 0.00009 0.00000 -0.00038 -0.00107 1.93683 A56 1.90900 0.00001 0.00000 0.00385 0.00405 1.91305 A57 1.92489 -0.00004 0.00000 -0.00196 -0.00175 1.92314 A58 1.91180 0.00001 0.00000 0.00208 0.00214 1.91394 A59 1.92072 -0.00007 0.00000 -0.00185 -0.00151 1.91921 A60 1.85777 0.00000 0.00000 -0.00172 -0.00182 1.85596 D1 -0.30174 0.00009 0.00000 -0.00657 -0.00656 -0.30830 D2 1.79756 0.00008 0.00000 -0.00716 -0.00715 1.79040 D3 -2.44478 0.00008 0.00000 -0.00776 -0.00775 -2.45253 D4 1.81545 0.00005 0.00000 -0.00706 -0.00706 1.80839 D5 -2.36844 0.00003 0.00000 -0.00765 -0.00765 -2.37609 D6 -0.32759 0.00004 0.00000 -0.00825 -0.00825 -0.33584 D7 -2.44622 0.00002 0.00000 -0.00753 -0.00753 -2.45374 D8 -0.34692 0.00001 0.00000 -0.00812 -0.00812 -0.35504 D9 1.69393 0.00002 0.00000 -0.00872 -0.00872 1.68521 D10 0.93423 0.00001 0.00000 -0.00107 -0.00108 0.93315 D11 3.07722 -0.00004 0.00000 -0.00139 -0.00140 3.07583 D12 -1.18287 -0.00003 0.00000 -0.00158 -0.00158 -1.18446 D13 -1.17871 0.00001 0.00000 -0.00110 -0.00111 -1.17981 D14 0.96429 -0.00004 0.00000 -0.00141 -0.00142 0.96287 D15 2.98737 -0.00004 0.00000 -0.00161 -0.00160 2.98577 D16 3.08104 0.00003 0.00000 -0.00061 -0.00062 3.08043 D17 -1.05915 -0.00002 0.00000 -0.00093 -0.00093 -1.06008 D18 0.96394 -0.00002 0.00000 -0.00112 -0.00111 0.96283 D19 -0.73713 0.00005 0.00000 0.00661 0.00662 -0.73051 D20 1.80658 0.00005 0.00000 0.02068 0.02069 1.82726 D21 -2.83419 0.00002 0.00000 0.00681 0.00681 -2.82738 D22 -0.29048 0.00002 0.00000 0.02087 0.02088 -0.26960 D23 1.35684 0.00005 0.00000 0.00847 0.00847 1.36532 D24 -2.38263 0.00005 0.00000 0.02254 0.02254 -2.36009 D25 1.36629 0.00002 0.00000 0.00562 0.00562 1.37192 D26 -1.46118 -0.00018 0.00000 0.00648 0.00647 -1.45470 D27 -1.15045 0.00000 0.00000 -0.01000 -0.00999 -1.16044 D28 2.30526 -0.00020 0.00000 -0.00914 -0.00914 2.29612 D29 -0.64793 0.00000 0.00000 -0.01394 -0.01394 -0.66188 D30 1.44969 0.00000 0.00000 -0.01774 -0.01775 1.43195 D31 -2.74346 0.00003 0.00000 -0.01641 -0.01641 -2.75987 D32 2.07120 -0.00017 0.00000 -0.01752 -0.01753 2.05368 D33 -2.11436 -0.00017 0.00000 -0.02133 -0.02133 -2.13569 D34 -0.02433 -0.00014 0.00000 -0.01999 -0.01999 -0.04432 D35 2.61711 0.00010 0.00000 -0.00245 -0.00252 2.61459 D36 -0.38692 0.00011 0.00000 0.00052 0.00059 -0.38633 D37 -0.12713 0.00010 0.00000 0.00063 0.00057 -0.12656 D38 -3.13115 0.00011 0.00000 0.00361 0.00368 -3.12748 D39 -0.42283 -0.00003 0.00000 0.01095 0.01094 -0.41189 D40 -2.56333 0.00001 0.00000 0.01095 0.01095 -2.55238 D41 1.69664 0.00001 0.00000 0.01145 0.01145 1.70809 D42 -2.55311 0.00002 0.00000 0.01486 0.01486 -2.53825 D43 1.58957 0.00006 0.00000 0.01486 0.01487 1.60444 D44 -0.43365 0.00006 0.00000 0.01537 0.01537 -0.41828 D45 1.67482 0.00001 0.00000 0.01413 0.01412 1.68894 D46 -0.46568 0.00005 0.00000 0.01413 0.01413 -0.45155 D47 -2.48890 0.00005 0.00000 0.01464 0.01463 -2.47427 D48 0.63247 0.00005 0.00000 0.08566 0.08556 0.71803 D49 2.75755 0.00013 0.00000 0.09632 0.09617 2.85372 D50 -1.49685 0.00014 0.00000 0.09946 0.09952 -1.39733 D51 2.76484 0.00002 0.00000 0.08736 0.08726 2.85210 D52 -1.39327 0.00010 0.00000 0.09801 0.09787 -1.29540 D53 0.63551 0.00011 0.00000 0.10116 0.10123 0.73674 D54 -1.48656 0.00001 0.00000 0.09111 0.09118 -1.39538 D55 0.63851 0.00009 0.00000 0.10177 0.10179 0.74030 D56 2.66730 0.00010 0.00000 0.10491 0.10514 2.77245 D57 -1.08226 -0.00014 0.00000 -0.02169 -0.02136 -1.10362 D58 1.02962 -0.00006 0.00000 -0.01680 -0.01669 1.01293 D59 3.06710 -0.00007 0.00000 -0.01774 -0.01753 3.04957 D60 3.07082 -0.00007 0.00000 -0.02274 -0.02250 3.04832 D61 -1.10048 0.00001 0.00000 -0.01785 -0.01783 -1.11831 D62 0.93700 -0.00001 0.00000 -0.01880 -0.01867 0.91833 D63 1.03759 -0.00007 0.00000 -0.02656 -0.02647 1.01112 D64 -3.13371 0.00000 0.00000 -0.02167 -0.02180 3.12767 D65 -1.09624 -0.00001 0.00000 -0.02261 -0.02264 -1.11888 D66 -2.89510 0.00006 0.00000 -0.08098 -0.08081 -2.97591 D67 0.08858 -0.00001 0.00000 -0.08415 -0.08399 0.00458 D68 1.25726 0.00000 0.00000 -0.08902 -0.08882 1.16843 D69 -2.04225 -0.00006 0.00000 -0.09218 -0.09201 -2.13426 D70 -0.76098 -0.00006 0.00000 -0.09258 -0.09262 -0.85360 D71 2.22270 -0.00012 0.00000 -0.09575 -0.09580 2.12689 D72 2.62002 -0.00006 0.00000 0.00534 0.00566 2.62567 D73 -0.73833 -0.00020 0.00000 0.00312 0.00328 -0.73505 D74 -0.39049 -0.00004 0.00000 0.00914 0.00947 -0.38102 D75 2.53434 -0.00017 0.00000 0.00693 0.00710 2.54144 D76 -0.07338 0.00001 0.00000 0.05982 0.05990 -0.01348 D77 2.05633 0.00002 0.00000 0.06672 0.06664 2.12297 D78 -2.21108 0.00001 0.00000 0.06257 0.06263 -2.14845 D79 -3.01444 0.00009 0.00000 0.06123 0.06143 -2.95301 D80 -0.88472 0.00010 0.00000 0.06813 0.06817 -0.81655 D81 1.13105 0.00009 0.00000 0.06398 0.06416 1.19521 D82 0.78329 -0.00001 0.00000 -0.05317 -0.05327 0.73002 D83 -1.32695 -0.00009 0.00000 -0.05910 -0.05906 -1.38601 D84 2.91953 -0.00006 0.00000 -0.05717 -0.05723 2.86230 D85 -1.34363 -0.00003 0.00000 -0.06134 -0.06132 -1.40495 D86 2.82932 -0.00011 0.00000 -0.06727 -0.06712 2.76220 D87 0.79262 -0.00007 0.00000 -0.06534 -0.06529 0.72733 D88 2.91785 -0.00002 0.00000 -0.05783 -0.05793 2.85991 D89 0.80761 -0.00009 0.00000 -0.06376 -0.06373 0.74388 D90 -1.22909 -0.00006 0.00000 -0.06183 -0.06190 -1.29099 Item Value Threshold Converged? Maximum Force 0.000933 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.199717 0.001800 NO RMS Displacement 0.045513 0.001200 NO Predicted change in Energy=-1.077247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355868 -0.310021 -1.110014 2 6 0 -1.647965 -1.407392 -0.246107 3 6 0 -1.274629 -0.741535 1.040816 4 6 0 -0.754186 0.576517 0.817794 5 6 0 -1.766923 1.625514 0.553854 6 6 0 -2.856336 0.928735 -0.323612 7 1 0 -1.640095 0.032111 -1.880816 8 1 0 -2.326560 -2.258894 -0.065248 9 1 0 -2.222935 2.024643 1.477644 10 1 0 -3.273956 1.661516 -1.034875 11 6 0 2.799557 0.689420 -0.653831 12 6 0 1.421688 1.311675 -0.373391 13 6 0 0.596141 0.430484 0.506294 14 6 0 1.034187 -0.802719 1.011330 15 6 0 2.143542 -1.547507 0.337122 16 6 0 2.674889 -0.819837 -0.909617 17 1 0 3.270570 1.187532 -1.519939 18 1 0 1.538732 2.309666 0.093466 19 1 0 2.972856 -1.710332 1.057154 20 1 0 1.992690 -0.996872 -1.763203 21 1 0 -0.783791 -1.810030 -0.803280 22 1 0 -3.207863 -0.763635 -1.643847 23 1 0 -3.687551 0.616403 0.335542 24 1 0 -1.322494 2.486229 0.023279 25 1 0 0.882740 1.483509 -1.328346 26 1 0 3.470603 0.864894 0.208974 27 1 0 3.654244 -1.239114 -1.202326 28 1 0 1.787216 -2.560969 0.057296 29 1 0 0.752941 -1.180202 1.990127 30 1 0 -1.870771 -0.969683 1.911883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565786 0.000000 3 C 2.445681 1.496301 0.000000 4 C 2.658529 2.422111 1.434524 0.000000 5 C 2.619467 3.138886 2.466253 1.481788 0.000000 6 C 1.550294 2.631284 2.674558 2.417829 1.562776 7 H 1.106129 2.178189 3.044344 2.892007 2.912497 8 H 2.211448 1.103747 2.152281 3.360309 3.973047 9 H 3.487736 3.883397 2.956660 2.165570 1.104825 10 H 2.176118 3.561489 3.752393 3.310414 2.190092 11 C 5.271185 4.933894 4.638799 3.848054 4.815341 12 C 4.176415 4.102719 3.672299 2.587240 3.335494 13 C 3.446035 2.996650 2.271371 1.393464 2.648477 14 C 4.029308 3.023362 2.309815 2.266721 3.735213 15 C 4.885720 3.838660 3.581713 3.624824 5.040512 16 C 5.060493 4.412770 4.405567 4.085623 5.277422 17 H 5.836738 5.705109 5.562159 4.694358 5.465234 18 H 4.845517 4.907837 4.257029 2.964107 3.406960 19 H 5.920540 4.810639 4.356601 4.379248 5.817790 20 H 4.450661 3.965410 4.313131 4.084413 5.136181 21 H 2.194433 1.104244 2.187075 2.885197 3.822476 22 H 1.103013 2.191206 3.308368 3.725079 3.551652 23 H 2.172849 2.931548 2.857201 2.973009 2.180544 24 H 3.189237 3.916477 3.384691 2.145048 1.104472 25 H 3.708504 3.991619 3.901025 2.847469 3.253238 26 H 6.088343 5.618730 5.078367 4.278162 5.303694 27 H 6.082202 5.390370 5.438112 5.177997 6.378034 28 H 4.857420 3.636381 3.694936 4.108637 5.514083 29 H 4.475800 3.288876 2.281372 2.594582 4.035422 30 H 3.130868 2.213177 1.079904 2.198756 2.930882 6 7 8 9 10 6 C 0.000000 7 H 2.169807 0.000000 8 H 3.241666 3.002704 0.000000 9 H 2.201530 3.948308 4.554113 0.000000 10 H 1.103299 2.457657 4.148175 2.747591 0.000000 11 C 5.670576 4.652747 5.942732 5.617066 6.162606 12 C 4.295417 3.644740 5.185873 4.149449 4.754894 13 C 3.585610 3.295110 4.012679 3.381132 4.343765 14 C 4.462754 4.026566 3.817602 4.338233 5.368380 15 C 5.618462 4.661582 4.544203 5.755620 6.444337 16 C 5.830554 4.504235 5.272413 6.146443 6.446826 17 H 6.247971 5.057653 6.732150 6.313862 6.579572 18 H 4.625748 4.380637 5.986436 4.018373 4.985500 19 H 6.546042 5.739956 5.444678 6.412729 7.400581 20 H 5.412341 3.777535 4.809540 6.115892 5.944330 21 H 3.467904 2.299527 1.768136 4.688119 4.278573 22 H 2.175019 1.774052 2.346161 4.299801 2.501315 23 H 1.105873 3.073389 3.206286 2.330801 1.772390 24 H 2.213321 3.122362 4.850998 1.771732 2.368131 25 H 3.911260 2.962511 5.089264 4.220382 4.170843 26 H 6.349636 5.583904 6.590929 5.947345 6.904407 27 H 6.918045 5.486928 6.172756 7.237097 7.512765 28 H 5.821142 4.714531 4.126672 6.255121 6.681144 29 H 4.777853 4.709620 3.856354 4.403351 5.782897 30 H 3.093989 3.929551 2.403924 3.046075 4.192317 11 12 13 14 15 11 C 0.000000 12 C 1.537651 0.000000 13 C 2.503593 1.493945 0.000000 14 C 2.848820 2.557005 1.402759 0.000000 15 C 2.533019 3.033286 2.517044 1.496641 0.000000 16 C 1.535847 2.530098 2.808790 2.526309 1.538244 17 H 1.104587 2.179071 3.439668 3.920438 3.492751 18 H 2.184795 1.107989 2.142482 3.283897 3.911897 19 H 2.952341 3.685798 3.245815 2.141098 1.110280 20 H 2.173780 2.754453 3.022964 2.941846 2.176539 21 H 4.371495 3.846295 2.939234 2.759081 3.152572 22 H 6.259440 5.230077 4.529842 5.004646 5.759880 23 H 6.562526 5.204835 4.291123 4.976485 6.219658 24 H 4.547340 3.011222 2.853166 4.165017 5.327563 25 H 2.181681 1.109924 2.134691 3.274731 3.681095 26 H 1.107035 2.176423 2.922267 3.059548 2.756300 27 H 2.179583 3.489694 3.880584 3.457660 2.178814 28 H 3.477868 3.913627 3.251007 2.137446 1.110124 29 H 3.830749 3.498984 2.195599 1.086110 2.191143 30 H 5.580992 4.611655 3.165723 3.045924 4.350685 16 17 18 19 20 16 C 0.000000 17 H 2.181023 0.000000 18 H 3.477185 2.619451 0.000000 19 H 2.179440 3.889430 4.375590 0.000000 20 H 1.106953 2.542396 3.819227 3.069880 0.000000 21 H 3.599203 5.092821 4.813539 4.193275 3.048201 22 H 5.928661 6.767015 5.915538 6.811235 5.207149 23 H 6.640320 7.223880 5.499070 7.091928 6.266780 24 H 5.270621 5.016410 2.867528 6.093444 5.129714 25 H 2.948311 2.413719 1.770427 4.501091 2.751978 26 H 2.173183 1.770099 2.415126 2.756619 3.088670 27 H 1.104811 2.477235 4.329931 2.406572 1.770317 28 H 2.180465 4.328888 4.877103 1.768909 2.408907 29 H 3.497466 4.925971 4.048946 2.465664 3.957028 30 H 5.352228 6.547089 5.068084 4.973917 5.332291 21 22 23 24 25 21 H 0.000000 22 H 2.770851 0.000000 23 H 3.951748 2.460201 0.000000 24 H 4.408088 4.110419 3.031048 0.000000 25 H 3.728326 4.677844 4.940441 2.774058 0.000000 26 H 5.126377 7.119477 7.163584 5.063298 3.072958 27 H 4.492364 6.892715 7.727220 6.336261 3.887131 28 H 2.813286 5.574505 6.336102 5.928378 4.369884 29 H 3.249823 5.391406 5.067880 4.649585 4.257284 30 H 3.042994 3.804403 2.881182 3.976275 4.909079 26 27 28 29 30 26 H 0.000000 27 H 2.540145 0.000000 28 H 3.820122 2.611464 0.000000 29 H 3.839350 4.314254 2.590768 0.000000 30 H 5.898801 6.347967 4.399154 2.633307 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.246488 -0.475121 1.263682 2 6 0 1.435919 -1.559312 0.476793 3 6 0 1.210140 -0.993778 -0.889996 4 6 0 0.861329 0.396459 -0.831422 5 6 0 1.992877 1.329134 -0.618326 6 6 0 2.941015 0.597070 0.385360 7 1 0 1.550561 0.037152 1.954178 8 1 0 2.001823 -2.505347 0.421763 9 1 0 2.537129 1.564465 -1.550553 10 1 0 3.421997 1.342613 1.041173 11 6 0 -2.705072 1.122488 0.418052 12 6 0 -1.245742 1.528891 0.154308 13 6 0 -0.508464 0.459356 -0.583519 14 6 0 -1.085302 -0.754663 -0.984952 15 6 0 -2.311947 -1.273848 -0.302514 16 6 0 -2.794106 -0.353823 0.832065 17 1 0 -3.141896 1.767407 1.201236 18 1 0 -1.208423 2.477424 -0.417122 19 1 0 -3.124070 -1.405619 -1.048042 20 1 0 -2.178733 -0.523822 1.736367 21 1 0 0.502722 -1.785271 1.022174 22 1 0 3.006697 -0.974061 1.888005 23 1 0 3.750456 0.111406 -0.190739 24 1 0 1.645124 2.291925 -0.203645 25 1 0 -0.729945 1.732139 1.115856 26 1 0 -3.309218 1.288521 -0.494618 27 1 0 -3.832276 -0.609931 1.109946 28 1 0 -2.106428 -2.288510 0.098233 29 1 0 -0.815451 -1.268465 -1.903007 30 1 0 1.807119 -1.389144 -1.698387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7364535 0.6672364 0.5968000 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 416.6999721867 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003144 0.001408 -0.000133 Ang= 0.40 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) = 0.903943988060E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028603 -0.000030392 -0.000029887 2 6 -0.000328048 -0.000297970 -0.000175200 3 6 0.000472997 0.000114532 0.000188393 4 6 -0.000374091 -0.000881770 0.001154789 5 6 -0.000024981 -0.000069560 -0.000090957 6 6 -0.000122549 0.000110304 -0.000086898 7 1 -0.000035444 -0.000045308 -0.000018316 8 1 0.000011978 0.000002308 -0.000067842 9 1 0.000018608 -0.000016291 0.000013014 10 1 0.000075194 -0.000024088 -0.000049715 11 6 0.000226931 0.000215426 -0.000308037 12 6 0.000080077 -0.000137284 -0.000195196 13 6 0.000149896 0.001129584 -0.000617242 14 6 0.000065520 0.000125292 0.000207942 15 6 -0.000181477 -0.000762778 0.000093292 16 6 0.000532072 -0.000108965 -0.000050054 17 1 -0.000020586 -0.000040777 -0.000010243 18 1 -0.000030652 -0.000158980 0.000201444 19 1 -0.000046152 0.000052296 -0.000001949 20 1 -0.000034246 0.000112876 0.000031411 21 1 -0.000096218 0.000057300 -0.000035106 22 1 -0.000034181 0.000011791 0.000083368 23 1 -0.000046252 0.000054723 -0.000027029 24 1 -0.000059476 -0.000009684 0.000004205 25 1 0.000050615 0.000159480 0.000040706 26 1 0.000050271 0.000059035 -0.000018328 27 1 -0.000045144 -0.000029921 -0.000004434 28 1 0.000051355 0.000072852 0.000019138 29 1 -0.000092089 0.000223495 -0.000074055 30 1 -0.000242531 0.000112473 -0.000177215 ------------------------------------------------------------------- Cartesian Forces: Max 0.001154789 RMS 0.000259776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000992826 RMS 0.000167113 Search for a saddle point. Step number 30 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02943 0.00107 0.00188 0.00408 0.00540 Eigenvalues --- 0.01118 0.01153 0.01805 0.01881 0.02556 Eigenvalues --- 0.02973 0.03066 0.03068 0.03155 0.03164 Eigenvalues --- 0.03273 0.03357 0.03388 0.03416 0.03507 Eigenvalues --- 0.03704 0.04061 0.04114 0.04591 0.04689 Eigenvalues --- 0.05138 0.05850 0.06102 0.06607 0.06655 Eigenvalues --- 0.06761 0.06817 0.06864 0.07216 0.07309 Eigenvalues --- 0.07389 0.07469 0.07586 0.08408 0.08718 Eigenvalues --- 0.08924 0.09544 0.09589 0.09680 0.10010 Eigenvalues --- 0.12268 0.13342 0.14248 0.15239 0.16359 Eigenvalues --- 0.16797 0.20490 0.22601 0.23930 0.24516 Eigenvalues --- 0.24739 0.24855 0.25168 0.25305 0.25401 Eigenvalues --- 0.25404 0.25437 0.25441 0.25463 0.25475 Eigenvalues --- 0.26126 0.26555 0.27046 0.27165 0.27466 Eigenvalues --- 0.27703 0.31307 0.31421 0.34317 0.34489 Eigenvalues --- 0.34530 0.34987 0.38238 0.39499 0.43171 Eigenvalues --- 0.43678 0.49709 0.54327 0.64435 Eigenvectors required to have negative eigenvalues: D37 D73 D26 A17 D66 1 0.29084 0.27348 0.27059 0.24435 -0.22367 D68 A44 D70 D23 D35 1 -0.20405 0.20319 -0.20272 -0.16726 0.16465 RFO step: Lambda0=1.603177743D-06 Lambda=-5.35329890D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01195330 RMS(Int)= 0.00008407 Iteration 2 RMS(Cart)= 0.00011285 RMS(Int)= 0.00001276 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95891 0.00001 0.00000 -0.00039 -0.00039 2.95852 R2 2.92963 -0.00001 0.00000 -0.00017 -0.00017 2.92946 R3 2.09028 -0.00002 0.00000 -0.00002 -0.00002 2.09026 R4 2.08439 -0.00002 0.00000 0.00006 0.00006 2.08445 R5 2.82760 0.00050 0.00000 0.00141 0.00141 2.82901 R6 2.08578 -0.00002 0.00000 -0.00003 -0.00003 2.08575 R7 2.08672 -0.00008 0.00000 -0.00059 -0.00059 2.08612 R8 2.71086 0.00009 0.00000 -0.00098 -0.00098 2.70987 R9 2.04072 -0.00003 0.00000 0.00025 0.00025 2.04097 R10 2.80017 0.00014 0.00000 0.00021 0.00021 2.80038 R11 2.63327 0.00079 0.00000 0.00014 0.00014 2.63340 R12 2.95322 0.00006 0.00000 -0.00022 -0.00022 2.95299 R13 2.08782 0.00000 0.00000 0.00002 0.00002 2.08784 R14 2.08715 -0.00003 0.00000 -0.00012 -0.00012 2.08703 R15 2.08493 -0.00001 0.00000 0.00009 0.00009 2.08502 R16 2.08980 0.00000 0.00000 -0.00015 -0.00015 2.08964 R17 2.90574 0.00042 0.00000 0.00154 0.00153 2.90727 R18 2.90233 0.00029 0.00000 0.00065 0.00065 2.90298 R19 2.08737 -0.00002 0.00000 -0.00005 -0.00005 2.08732 R20 2.09199 0.00003 0.00000 0.00003 0.00003 2.09202 R21 2.82315 0.00021 0.00000 -0.00094 -0.00094 2.82220 R22 2.09380 -0.00006 0.00000 0.00065 0.00065 2.09444 R23 2.09745 -0.00003 0.00000 -0.00078 -0.00078 2.09667 R24 2.65083 0.00004 0.00000 0.00212 0.00213 2.65296 R25 2.82824 0.00030 0.00000 -0.00018 -0.00017 2.82807 R26 2.05245 -0.00012 0.00000 -0.00038 -0.00038 2.05207 R27 2.90686 0.00041 0.00000 0.00097 0.00098 2.90784 R28 2.09812 -0.00004 0.00000 -0.00011 -0.00011 2.09801 R29 2.09783 -0.00009 0.00000 -0.00093 -0.00093 2.09690 R30 2.09184 -0.00002 0.00000 0.00030 0.00030 2.09214 R31 2.08779 -0.00003 0.00000 -0.00053 -0.00053 2.08726 A1 2.01095 -0.00002 0.00000 0.00162 0.00161 2.01256 A2 1.88462 -0.00005 0.00000 -0.00060 -0.00060 1.88402 A3 1.90501 0.00006 0.00000 -0.00025 -0.00024 1.90476 A4 1.89149 0.00009 0.00000 -0.00014 -0.00013 1.89136 A5 1.90155 -0.00008 0.00000 -0.00095 -0.00094 1.90060 A6 1.86479 0.00001 0.00000 0.00024 0.00024 1.86503 A7 1.84987 -0.00001 0.00000 0.00162 0.00161 1.85148 A8 1.93170 -0.00004 0.00000 -0.00067 -0.00066 1.93104 A9 1.90813 -0.00004 0.00000 -0.00075 -0.00075 1.90738 A10 1.93454 0.00008 0.00000 -0.00113 -0.00113 1.93341 A11 1.98337 0.00001 0.00000 0.00053 0.00053 1.98390 A12 1.85723 0.00000 0.00000 0.00034 0.00034 1.85757 A13 1.94516 0.00022 0.00000 0.00162 0.00160 1.94676 A14 2.05104 -0.00027 0.00000 -0.00453 -0.00453 2.04651 A15 2.11741 -0.00005 0.00000 -0.00172 -0.00174 2.11567 A16 2.01549 -0.00027 0.00000 0.00161 0.00160 2.01709 A17 1.86506 0.00069 0.00000 0.00157 0.00157 1.86663 A18 2.34154 -0.00047 0.00000 -0.00341 -0.00341 2.33814 A19 1.83466 0.00023 0.00000 0.00153 0.00152 1.83618 A20 1.97024 -0.00002 0.00000 -0.00071 -0.00071 1.96953 A21 1.94147 -0.00010 0.00000 -0.00006 -0.00006 1.94141 A22 1.92072 -0.00012 0.00000 -0.00009 -0.00008 1.92063 A23 1.93718 -0.00003 0.00000 -0.00055 -0.00054 1.93663 A24 1.86108 0.00004 0.00000 -0.00015 -0.00016 1.86093 A25 1.99988 0.00010 0.00000 0.00068 0.00067 2.00056 A26 1.90274 -0.00003 0.00000 -0.00123 -0.00123 1.90151 A27 1.89581 -0.00005 0.00000 0.00054 0.00054 1.89635 A28 1.90679 0.00002 0.00000 -0.00029 -0.00029 1.90650 A29 1.89149 -0.00007 0.00000 0.00001 0.00001 1.89150 A30 1.86223 0.00002 0.00000 0.00029 0.00029 1.86253 A31 1.93404 0.00001 0.00000 0.00342 0.00335 1.93739 A32 1.92050 0.00003 0.00000 -0.00085 -0.00083 1.91968 A33 1.91440 -0.00003 0.00000 -0.00085 -0.00084 1.91357 A34 1.92535 0.00003 0.00000 -0.00127 -0.00124 1.92410 A35 1.91216 -0.00004 0.00000 -0.00033 -0.00032 1.91184 A36 1.85580 -0.00001 0.00000 -0.00029 -0.00030 1.85550 A37 1.94322 0.00012 0.00000 0.00361 0.00352 1.94674 A38 1.92484 0.00000 0.00000 -0.00217 -0.00213 1.92270 A39 1.91861 -0.00001 0.00000 0.00108 0.00108 1.91970 A40 1.91936 -0.00016 0.00000 -0.00493 -0.00490 1.91446 A41 1.90669 0.00002 0.00000 0.00217 0.00218 1.90887 A42 1.84873 0.00002 0.00000 0.00008 0.00008 1.84881 A43 2.22094 0.00099 0.00000 0.00842 0.00844 2.22939 A44 1.89047 -0.00075 0.00000 -0.00748 -0.00745 1.88301 A45 2.16275 -0.00023 0.00000 -0.00080 -0.00085 2.16189 A46 2.10223 0.00034 0.00000 0.00118 0.00115 2.10338 A47 2.15213 -0.00037 0.00000 -0.00309 -0.00307 2.14906 A48 2.00971 0.00004 0.00000 0.00199 0.00200 2.01171 A49 1.96681 -0.00016 0.00000 -0.00221 -0.00224 1.96457 A50 1.91186 0.00002 0.00000 -0.00065 -0.00065 1.91122 A51 1.90704 0.00007 0.00000 0.00191 0.00192 1.90896 A52 1.91450 -0.00001 0.00000 0.00005 0.00005 1.91456 A53 1.91605 0.00011 0.00000 0.00040 0.00041 1.91646 A54 1.84350 -0.00001 0.00000 0.00071 0.00070 1.84421 A55 1.93683 0.00000 0.00000 0.00191 0.00187 1.93870 A56 1.91305 -0.00009 0.00000 -0.00270 -0.00269 1.91036 A57 1.92314 0.00006 0.00000 0.00084 0.00086 1.92400 A58 1.91394 -0.00001 0.00000 -0.00165 -0.00164 1.91230 A59 1.91921 0.00002 0.00000 0.00050 0.00051 1.91972 A60 1.85596 0.00002 0.00000 0.00101 0.00101 1.85696 D1 -0.30830 -0.00010 0.00000 -0.00293 -0.00293 -0.31123 D2 1.79040 -0.00003 0.00000 -0.00369 -0.00369 1.78672 D3 -2.45253 -0.00008 0.00000 -0.00411 -0.00411 -2.45664 D4 1.80839 -0.00004 0.00000 -0.00248 -0.00248 1.80591 D5 -2.37609 0.00003 0.00000 -0.00323 -0.00324 -2.37933 D6 -0.33584 -0.00002 0.00000 -0.00366 -0.00366 -0.33950 D7 -2.45374 -0.00002 0.00000 -0.00265 -0.00265 -2.45639 D8 -0.35504 0.00004 0.00000 -0.00340 -0.00340 -0.35844 D9 1.68521 -0.00001 0.00000 -0.00383 -0.00383 1.68139 D10 0.93315 -0.00010 0.00000 -0.00458 -0.00458 0.92857 D11 3.07583 -0.00002 0.00000 -0.00542 -0.00542 3.07040 D12 -1.18446 -0.00004 0.00000 -0.00545 -0.00545 -1.18990 D13 -1.17981 -0.00008 0.00000 -0.00479 -0.00479 -1.18460 D14 0.96287 -0.00001 0.00000 -0.00563 -0.00563 0.95724 D15 2.98577 -0.00003 0.00000 -0.00566 -0.00565 2.98012 D16 3.08043 -0.00010 0.00000 -0.00449 -0.00449 3.07594 D17 -1.06008 -0.00002 0.00000 -0.00534 -0.00534 -1.06541 D18 0.96283 -0.00004 0.00000 -0.00536 -0.00536 0.95746 D19 -0.73051 0.00007 0.00000 0.00684 0.00684 -0.72368 D20 1.82726 -0.00010 0.00000 -0.00071 -0.00070 1.82656 D21 -2.82738 0.00008 0.00000 0.00729 0.00729 -2.82009 D22 -0.26960 -0.00009 0.00000 -0.00026 -0.00025 -0.26985 D23 1.36532 0.00002 0.00000 0.00730 0.00730 1.37262 D24 -2.36009 -0.00015 0.00000 -0.00024 -0.00024 -2.36033 D25 1.37192 -0.00029 0.00000 -0.00522 -0.00523 1.36669 D26 -1.45470 -0.00007 0.00000 -0.00389 -0.00389 -1.45859 D27 -1.16044 -0.00003 0.00000 0.00366 0.00366 -1.15678 D28 2.29612 0.00018 0.00000 0.00500 0.00500 2.30112 D29 -0.66188 0.00009 0.00000 -0.00305 -0.00305 -0.66492 D30 1.43195 0.00008 0.00000 -0.00257 -0.00256 1.42938 D31 -2.75987 0.00004 0.00000 -0.00329 -0.00329 -2.76316 D32 2.05368 0.00008 0.00000 -0.00320 -0.00320 2.05048 D33 -2.13569 0.00008 0.00000 -0.00271 -0.00271 -2.13840 D34 -0.04432 0.00003 0.00000 -0.00344 -0.00344 -0.04776 D35 2.61459 -0.00013 0.00000 -0.00026 -0.00026 2.61432 D36 -0.38633 -0.00016 0.00000 -0.00100 -0.00099 -0.38732 D37 -0.12656 0.00002 0.00000 -0.00024 -0.00025 -0.12681 D38 -3.12748 -0.00002 0.00000 -0.00098 -0.00098 -3.12845 D39 -0.41189 0.00011 0.00000 0.00638 0.00639 -0.40550 D40 -2.55238 0.00006 0.00000 0.00774 0.00774 -2.54464 D41 1.70809 0.00006 0.00000 0.00754 0.00754 1.71563 D42 -2.53825 0.00006 0.00000 0.00636 0.00637 -2.53189 D43 1.60444 0.00001 0.00000 0.00772 0.00772 1.61216 D44 -0.41828 0.00001 0.00000 0.00752 0.00752 -0.41076 D45 1.68894 0.00011 0.00000 0.00694 0.00694 1.69589 D46 -0.45155 0.00005 0.00000 0.00830 0.00830 -0.44325 D47 -2.47427 0.00006 0.00000 0.00810 0.00810 -2.46617 D48 0.71803 -0.00004 0.00000 -0.02209 -0.02210 0.69593 D49 2.85372 -0.00015 0.00000 -0.02741 -0.02742 2.82630 D50 -1.39733 -0.00013 0.00000 -0.02794 -0.02794 -1.42527 D51 2.85210 0.00003 0.00000 -0.02198 -0.02199 2.83011 D52 -1.29540 -0.00008 0.00000 -0.02729 -0.02730 -1.32271 D53 0.73674 -0.00006 0.00000 -0.02783 -0.02783 0.70891 D54 -1.39538 0.00002 0.00000 -0.02333 -0.02333 -1.41871 D55 0.74030 -0.00009 0.00000 -0.02864 -0.02864 0.71166 D56 2.77245 -0.00007 0.00000 -0.02918 -0.02916 2.74328 D57 -1.10362 0.00012 0.00000 0.00787 0.00788 -1.09574 D58 1.01293 0.00005 0.00000 0.00525 0.00525 1.01818 D59 3.04957 0.00005 0.00000 0.00538 0.00538 3.05496 D60 3.04832 0.00005 0.00000 0.00750 0.00751 3.05583 D61 -1.11831 -0.00002 0.00000 0.00488 0.00488 -1.11343 D62 0.91833 -0.00002 0.00000 0.00501 0.00501 0.92334 D63 1.01112 0.00006 0.00000 0.00879 0.00879 1.01991 D64 3.12767 -0.00001 0.00000 0.00617 0.00616 3.13383 D65 -1.11888 -0.00001 0.00000 0.00630 0.00629 -1.11258 D66 -2.97591 -0.00003 0.00000 0.02041 0.02041 -2.95550 D67 0.00458 -0.00001 0.00000 0.02094 0.02095 0.02553 D68 1.16843 0.00000 0.00000 0.02413 0.02414 1.19257 D69 -2.13426 0.00002 0.00000 0.02467 0.02468 -2.10958 D70 -0.85360 0.00005 0.00000 0.02557 0.02556 -0.82804 D71 2.12689 0.00007 0.00000 0.02610 0.02610 2.15299 D72 2.62567 0.00010 0.00000 -0.00275 -0.00273 2.62294 D73 -0.73505 0.00016 0.00000 -0.00201 -0.00201 -0.73706 D74 -0.38102 -0.00006 0.00000 -0.00440 -0.00438 -0.38539 D75 2.54144 0.00001 0.00000 -0.00366 -0.00365 2.53779 D76 -0.01348 0.00013 0.00000 -0.01083 -0.01082 -0.02430 D77 2.12297 0.00002 0.00000 -0.01275 -0.01275 2.11022 D78 -2.14845 0.00005 0.00000 -0.01120 -0.01120 -2.15965 D79 -2.95301 0.00013 0.00000 -0.01090 -0.01088 -2.96389 D80 -0.81655 0.00001 0.00000 -0.01282 -0.01281 -0.82937 D81 1.19521 0.00005 0.00000 -0.01127 -0.01126 1.18395 D82 0.73002 -0.00012 0.00000 0.00895 0.00893 0.73895 D83 -1.38601 0.00000 0.00000 0.01218 0.01218 -1.37384 D84 2.86230 -0.00003 0.00000 0.01163 0.01162 2.87392 D85 -1.40495 -0.00002 0.00000 0.01127 0.01127 -1.39369 D86 2.76220 0.00010 0.00000 0.01450 0.01451 2.77671 D87 0.72733 0.00007 0.00000 0.01395 0.01395 0.74128 D88 2.85991 -0.00006 0.00000 0.01016 0.01015 2.87006 D89 0.74388 0.00006 0.00000 0.01339 0.01339 0.75727 D90 -1.29099 0.00003 0.00000 0.01284 0.01284 -1.27815 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.059364 0.001800 NO RMS Displacement 0.011948 0.001200 NO Predicted change in Energy=-2.632684D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350956 -0.311568 -1.113232 2 6 0 -1.644736 -1.409649 -0.249220 3 6 0 -1.269322 -0.745820 1.039015 4 6 0 -0.754573 0.574644 0.820439 5 6 0 -1.769861 1.621439 0.556941 6 6 0 -2.854111 0.927127 -0.328627 7 1 0 -1.633362 0.030809 -1.882214 8 1 0 -2.325329 -2.259448 -0.067952 9 1 0 -2.230550 2.014483 1.481034 10 1 0 -3.264669 1.661117 -1.042820 11 6 0 2.797448 0.686465 -0.665337 12 6 0 1.427499 1.318709 -0.364726 13 6 0 0.596844 0.437522 0.509286 14 6 0 1.032829 -0.797143 1.015659 15 6 0 2.141910 -1.544836 0.344419 16 6 0 2.664805 -0.824208 -0.910598 17 1 0 3.255533 1.177278 -1.542445 18 1 0 1.560711 2.306598 0.119765 19 1 0 2.974557 -1.696706 1.062907 20 1 0 1.971696 -1.001149 -1.755578 21 1 0 -0.782271 -1.813864 -0.807275 22 1 0 -3.201905 -0.764917 -1.649021 23 1 0 -3.690737 0.616359 0.324257 24 1 0 -1.326015 2.486216 0.032653 25 1 0 0.884229 1.514923 -1.312024 26 1 0 3.484059 0.864721 0.184575 27 1 0 3.638698 -1.249312 -1.211927 28 1 0 1.789696 -2.561914 0.074636 29 1 0 0.747406 -1.171463 1.994237 30 1 0 -1.868853 -0.976306 1.907296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565581 0.000000 3 C 2.447586 1.497049 0.000000 4 C 2.659492 2.423629 1.434003 0.000000 5 C 2.619860 3.138956 2.467154 1.481898 0.000000 6 C 1.550205 2.632378 2.679693 2.419227 1.562657 7 H 1.106117 2.177548 3.044546 2.893504 2.915170 8 H 2.210770 1.103732 2.152115 3.359850 3.969927 9 H 3.486435 3.880932 2.956114 2.165186 1.104838 10 H 2.175159 3.561402 3.756168 3.309493 2.189809 11 C 5.263340 4.929487 4.636256 3.851868 4.819590 12 C 4.182677 4.110463 3.674999 2.592237 3.341291 13 C 3.447205 3.002007 2.272330 1.393537 2.646738 14 C 4.027153 3.023977 2.302841 2.261574 3.730286 15 C 4.881756 3.835280 3.571750 3.620553 5.037104 16 C 5.045960 4.399125 4.391410 4.079879 5.272676 17 H 5.816666 5.690101 5.553067 4.693330 5.464365 18 H 4.865821 4.921537 4.262788 2.975088 3.428305 19 H 5.917370 4.810607 4.349168 4.373125 5.811676 20 H 4.424189 3.938853 4.287090 4.068357 5.121031 21 H 2.193462 1.103930 2.187859 2.890535 3.825928 22 H 1.103045 2.190866 3.310707 3.725868 3.551297 23 H 2.173116 2.935933 2.868739 2.978086 2.180389 24 H 3.192358 3.919030 3.385563 2.145055 1.104407 25 H 3.720485 4.009780 3.908469 2.849070 3.247856 26 H 6.092238 5.627208 5.091025 4.295866 5.321179 27 H 6.063420 5.372819 5.422998 5.172829 6.373587 28 H 4.860050 3.637021 3.685894 4.107008 5.513937 29 H 4.471647 3.288187 2.271741 2.585078 4.025264 30 H 3.130158 2.211013 1.080034 2.197344 2.929426 6 7 8 9 10 6 C 0.000000 7 H 2.169619 0.000000 8 H 3.240651 3.002605 0.000000 9 H 2.201373 3.950068 4.546958 0.000000 10 H 1.103346 2.454312 4.147717 2.750293 0.000000 11 C 5.666693 4.641418 5.939539 5.625949 6.151561 12 C 4.299631 3.651073 5.193747 4.155990 4.753262 13 C 3.584815 3.295225 4.018201 3.380126 4.337914 14 C 4.459654 4.023897 3.819656 4.332604 5.361797 15 C 5.614608 4.657600 4.542791 5.751440 6.436899 16 C 5.819303 4.488800 5.260361 6.143497 6.430628 17 H 6.234074 5.033005 6.717979 6.319767 6.557192 18 H 4.647004 4.403322 5.998776 4.038817 5.005251 19 H 6.541730 5.735064 5.448331 6.406316 7.391684 20 H 5.389142 3.751989 4.784958 6.101522 5.917365 21 H 3.469100 2.298406 1.768098 4.689362 4.277064 22 H 2.174261 1.774227 2.345589 4.297190 2.501412 23 H 1.105792 3.073137 3.207558 2.329170 1.772556 24 H 2.212772 3.128930 4.850781 1.771588 2.365546 25 H 3.909957 2.977580 5.108312 4.213381 4.160192 26 H 6.359219 5.581669 6.600999 5.971559 6.905510 27 H 6.904612 5.466499 6.156190 7.235501 7.493709 28 H 5.822454 4.718983 4.128589 6.251699 6.680517 29 H 4.771865 4.705357 3.857205 4.391110 5.774424 30 H 3.097280 3.928120 2.399256 3.042588 4.196128 11 12 13 14 15 11 C 0.000000 12 C 1.538460 0.000000 13 C 2.506865 1.493445 0.000000 14 C 2.853195 2.556963 1.403885 0.000000 15 C 2.535358 3.035319 2.518761 1.496552 0.000000 16 C 1.536190 2.533968 2.807934 2.524785 1.538763 17 H 1.104563 2.179159 3.438818 3.922072 3.494326 18 H 2.184201 1.108332 2.138741 3.273300 3.901514 19 H 2.949185 3.677533 3.242675 2.140502 1.110220 20 H 2.172219 2.759051 3.014897 2.933060 2.175903 21 H 4.368774 3.859009 2.950259 2.766116 3.154301 22 H 6.250310 5.236630 4.531516 5.003451 5.756599 23 H 6.563593 5.211942 4.295296 4.978765 6.220205 24 H 4.552938 3.017089 2.849862 4.160636 5.326640 25 H 2.182878 1.109511 2.135546 3.284180 3.699688 26 H 1.107050 2.176528 2.936656 3.075877 2.762767 27 H 2.180297 3.493119 3.880833 3.457911 2.179431 28 H 3.480673 3.922175 3.257058 2.138407 1.109632 29 H 3.837695 3.496883 2.194671 1.085908 2.192248 30 H 5.581901 4.614664 3.167491 3.040868 4.341893 16 17 18 19 20 16 C 0.000000 17 H 2.180398 0.000000 18 H 3.476005 2.628827 0.000000 19 H 2.179890 3.889291 4.349128 0.000000 20 H 1.107113 2.537559 3.824527 3.071381 0.000000 21 H 3.587816 5.078510 4.829821 4.198221 3.023925 22 H 5.913295 6.744033 5.936776 6.809659 5.180087 23 H 6.632722 7.214560 5.520546 7.093801 6.245414 24 H 5.270225 5.018450 2.893620 6.087132 5.121952 25 H 2.967006 2.406279 1.770422 4.508250 2.776679 26 H 2.173261 1.769891 2.404678 2.755352 3.087540 27 H 1.104528 2.478789 4.328502 2.411662 1.770885 28 H 2.180854 4.329571 4.874102 1.768943 2.412217 29 H 3.497866 4.931066 4.033859 2.470518 3.948291 30 H 5.340198 6.542016 5.072931 4.968962 5.307267 21 22 23 24 25 21 H 0.000000 22 H 2.768294 0.000000 23 H 3.955442 2.457784 0.000000 24 H 4.414955 4.113010 3.028747 0.000000 25 H 3.756703 4.691239 4.941169 2.763467 0.000000 26 H 5.134214 7.121791 7.180452 5.078301 3.069476 27 H 4.475201 6.871647 7.717590 6.336523 3.903603 28 H 2.819993 5.578196 6.340258 5.932371 4.400374 29 H 3.255927 5.388474 5.067766 4.639558 4.262247 30 H 3.041556 3.803827 2.891687 3.974672 4.914235 26 27 28 29 30 26 H 0.000000 27 H 2.538360 0.000000 28 H 3.824236 2.607101 0.000000 29 H 3.861372 4.318000 2.589322 0.000000 30 H 5.916994 6.335393 4.388368 2.624967 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.242377 -0.475853 1.265282 2 6 0 1.433734 -1.560452 0.477383 3 6 0 1.204679 -0.995120 -0.889763 4 6 0 0.861128 0.395985 -0.833514 5 6 0 1.994415 1.326575 -0.619773 6 6 0 2.938370 0.597753 0.390010 7 1 0 1.544741 0.035321 1.954847 8 1 0 2.002457 -2.504660 0.420366 9 1 0 2.541917 1.556876 -1.551368 10 1 0 3.412209 1.345144 1.048991 11 6 0 -2.704208 1.118221 0.432835 12 6 0 -1.250929 1.534649 0.147479 13 6 0 -0.508470 0.466540 -0.586193 14 6 0 -1.082794 -0.749170 -0.990044 15 6 0 -2.308771 -1.273287 -0.310375 16 6 0 -2.783924 -0.362233 0.835052 17 1 0 -3.129726 1.754131 1.229460 18 1 0 -1.231103 2.474193 -0.440113 19 1 0 -3.123061 -1.393204 -1.055452 20 1 0 -2.156842 -0.535250 1.730893 21 1 0 0.502384 -1.789433 1.024022 22 1 0 3.002120 -0.974521 1.890445 23 1 0 3.753164 0.114907 -0.180734 24 1 0 1.647604 2.291844 -0.210269 25 1 0 -0.726978 1.759628 1.099254 26 1 0 -3.324473 1.291179 -0.467674 27 1 0 -3.817528 -0.624921 1.122522 28 1 0 -2.106526 -2.292456 0.079079 29 1 0 -0.808482 -1.258961 -1.908773 30 1 0 1.804472 -1.391457 -1.695765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7315529 0.6680847 0.5978174 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 416.7007359574 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000765 -0.000111 -0.000210 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.903666350306E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044593 -0.000028223 0.000013550 2 6 -0.000252354 0.000079741 0.000011522 3 6 0.000380006 -0.000654373 -0.000167218 4 6 0.000461654 0.000831014 -0.000159288 5 6 -0.000104601 -0.000047899 -0.000094682 6 6 0.000000310 -0.000003380 0.000028209 7 1 -0.000032826 -0.000011402 -0.000046265 8 1 0.000030577 -0.000050015 -0.000053421 9 1 0.000006870 -0.000010576 0.000016040 10 1 0.000020486 0.000016844 -0.000002620 11 6 -0.000025360 -0.000041476 0.000090400 12 6 0.000071644 0.000161588 0.000180096 13 6 -0.000393886 0.000196313 -0.000199270 14 6 -0.000545512 -0.000501915 0.000198285 15 6 -0.000074869 -0.000069340 -0.000122285 16 6 -0.000049063 0.000055140 0.000003010 17 1 -0.000029441 -0.000003864 -0.000016296 18 1 0.000040804 0.000025115 -0.000023379 19 1 -0.000003391 0.000002515 0.000003069 20 1 0.000026161 -0.000017967 -0.000027223 21 1 0.000069743 0.000009458 0.000011267 22 1 -0.000016565 -0.000023020 0.000031846 23 1 -0.000034618 0.000010251 -0.000025789 24 1 -0.000029598 0.000030760 -0.000002994 25 1 0.000015311 -0.000005633 -0.000025560 26 1 0.000010096 -0.000000219 -0.000015142 27 1 0.000016445 0.000007409 0.000026482 28 1 -0.000020011 -0.000029571 -0.000019316 29 1 0.000426964 0.000062171 0.000299821 30 1 -0.000009567 0.000010555 0.000087151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831014 RMS 0.000178514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000766940 RMS 0.000122784 Search for a saddle point. Step number 31 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03120 0.00141 0.00199 0.00345 0.00522 Eigenvalues --- 0.01119 0.01137 0.01808 0.01876 0.02548 Eigenvalues --- 0.02974 0.03066 0.03068 0.03155 0.03165 Eigenvalues --- 0.03273 0.03358 0.03388 0.03416 0.03507 Eigenvalues --- 0.03706 0.04061 0.04107 0.04591 0.04696 Eigenvalues --- 0.05115 0.05859 0.06099 0.06608 0.06651 Eigenvalues --- 0.06761 0.06817 0.06864 0.07224 0.07310 Eigenvalues --- 0.07389 0.07468 0.07591 0.08416 0.08729 Eigenvalues --- 0.08924 0.09547 0.09589 0.09685 0.10003 Eigenvalues --- 0.12325 0.13361 0.14247 0.15254 0.16361 Eigenvalues --- 0.16802 0.20494 0.22572 0.23933 0.24515 Eigenvalues --- 0.24746 0.24853 0.25168 0.25305 0.25401 Eigenvalues --- 0.25404 0.25437 0.25441 0.25463 0.25475 Eigenvalues --- 0.26124 0.26552 0.27049 0.27166 0.27466 Eigenvalues --- 0.27703 0.31309 0.31422 0.34314 0.34489 Eigenvalues --- 0.34530 0.34987 0.38244 0.39498 0.43167 Eigenvalues --- 0.43683 0.49710 0.54332 0.64443 Eigenvectors required to have negative eigenvalues: D37 D73 D26 D66 A17 1 0.28083 0.27947 0.27087 -0.25285 0.24695 D70 D68 A44 D23 D19 1 -0.23934 -0.23931 0.20870 -0.19086 -0.17969 RFO step: Lambda0=2.440587366D-05 Lambda=-2.25694795D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00578249 RMS(Int)= 0.00001472 Iteration 2 RMS(Cart)= 0.00002081 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95852 0.00002 0.00000 0.00014 0.00014 2.95866 R2 2.92946 0.00009 0.00000 0.00019 0.00019 2.92965 R3 2.09026 0.00001 0.00000 -0.00006 -0.00006 2.09020 R4 2.08445 0.00001 0.00000 0.00013 0.00013 2.08459 R5 2.82901 0.00001 0.00000 -0.00072 -0.00071 2.82830 R6 2.08575 0.00001 0.00000 -0.00013 -0.00013 2.08562 R7 2.08612 0.00005 0.00000 0.00028 0.00028 2.08641 R8 2.70987 0.00041 0.00000 -0.00007 -0.00007 2.70980 R9 2.04097 0.00007 0.00000 0.00010 0.00010 2.04107 R10 2.80038 0.00005 0.00000 0.00017 0.00017 2.80055 R11 2.63340 -0.00058 0.00000 0.00043 0.00043 2.63384 R12 2.95299 0.00008 0.00000 0.00026 0.00026 2.95325 R13 2.08784 0.00001 0.00000 0.00012 0.00012 2.08796 R14 2.08703 0.00001 0.00000 -0.00009 -0.00009 2.08694 R15 2.08502 0.00001 0.00000 0.00013 0.00013 2.08515 R16 2.08964 0.00001 0.00000 -0.00001 -0.00001 2.08964 R17 2.90727 -0.00003 0.00000 -0.00014 -0.00014 2.90713 R18 2.90298 0.00006 0.00000 -0.00016 -0.00016 2.90281 R19 2.08732 0.00000 0.00000 0.00016 0.00016 2.08749 R20 2.09202 -0.00001 0.00000 -0.00010 -0.00010 2.09192 R21 2.82220 -0.00001 0.00000 0.00044 0.00044 2.82264 R22 2.09444 0.00002 0.00000 0.00004 0.00004 2.09448 R23 2.09667 0.00001 0.00000 -0.00008 -0.00008 2.09660 R24 2.65296 0.00047 0.00000 -0.00119 -0.00119 2.65177 R25 2.82807 -0.00001 0.00000 0.00004 0.00004 2.82811 R26 2.05207 0.00014 0.00000 0.00009 0.00009 2.05216 R27 2.90784 0.00002 0.00000 -0.00004 -0.00004 2.90780 R28 2.09801 0.00000 0.00000 -0.00005 -0.00005 2.09796 R29 2.09690 0.00004 0.00000 0.00028 0.00028 2.09718 R30 2.09214 0.00001 0.00000 -0.00006 -0.00006 2.09208 R31 2.08726 0.00000 0.00000 0.00016 0.00016 2.08742 A1 2.01256 0.00009 0.00000 0.00126 0.00125 2.01382 A2 1.88402 0.00000 0.00000 -0.00008 -0.00008 1.88394 A3 1.90476 -0.00006 0.00000 -0.00057 -0.00057 1.90419 A4 1.89136 -0.00006 0.00000 -0.00004 -0.00004 1.89132 A5 1.90060 0.00001 0.00000 -0.00064 -0.00064 1.89996 A6 1.86503 0.00001 0.00000 0.00001 0.00001 1.86504 A7 1.85148 0.00000 0.00000 -0.00096 -0.00097 1.85051 A8 1.93104 0.00002 0.00000 0.00056 0.00056 1.93160 A9 1.90738 0.00000 0.00000 -0.00021 -0.00021 1.90716 A10 1.93341 0.00000 0.00000 0.00122 0.00123 1.93463 A11 1.98390 -0.00001 0.00000 -0.00028 -0.00028 1.98362 A12 1.85757 -0.00001 0.00000 -0.00029 -0.00029 1.85727 A13 1.94676 -0.00003 0.00000 0.00023 0.00023 1.94699 A14 2.04651 -0.00001 0.00000 0.00064 0.00064 2.04715 A15 2.11567 -0.00001 0.00000 -0.00014 -0.00013 2.11553 A16 2.01709 0.00010 0.00000 -0.00226 -0.00226 2.01484 A17 1.86663 -0.00077 0.00000 0.00146 0.00146 1.86809 A18 2.33814 0.00067 0.00000 0.00075 0.00075 2.33889 A19 1.83618 -0.00006 0.00000 0.00028 0.00027 1.83646 A20 1.96953 0.00000 0.00000 -0.00048 -0.00047 1.96906 A21 1.94141 0.00005 0.00000 0.00049 0.00049 1.94190 A22 1.92063 0.00003 0.00000 -0.00037 -0.00037 1.92026 A23 1.93663 0.00000 0.00000 0.00006 0.00006 1.93670 A24 1.86093 -0.00001 0.00000 0.00001 0.00001 1.86093 A25 2.00056 0.00002 0.00000 0.00144 0.00143 2.00199 A26 1.90151 0.00000 0.00000 -0.00065 -0.00065 1.90087 A27 1.89635 -0.00001 0.00000 -0.00011 -0.00011 1.89624 A28 1.90650 -0.00003 0.00000 -0.00056 -0.00056 1.90595 A29 1.89150 0.00002 0.00000 -0.00005 -0.00005 1.89145 A30 1.86253 0.00000 0.00000 -0.00017 -0.00018 1.86235 A31 1.93739 0.00004 0.00000 0.00048 0.00047 1.93787 A32 1.91968 -0.00005 0.00000 -0.00058 -0.00058 1.91910 A33 1.91357 0.00002 0.00000 0.00038 0.00038 1.91394 A34 1.92410 -0.00002 0.00000 -0.00072 -0.00072 1.92338 A35 1.91184 -0.00001 0.00000 0.00028 0.00028 1.91212 A36 1.85550 0.00001 0.00000 0.00016 0.00016 1.85565 A37 1.94674 -0.00011 0.00000 -0.00021 -0.00021 1.94653 A38 1.92270 0.00005 0.00000 -0.00034 -0.00034 1.92237 A39 1.91970 -0.00004 0.00000 0.00006 0.00006 1.91975 A40 1.91446 0.00007 0.00000 -0.00011 -0.00011 1.91435 A41 1.90887 0.00005 0.00000 0.00047 0.00047 1.90935 A42 1.84881 -0.00001 0.00000 0.00015 0.00015 1.84896 A43 2.22939 0.00029 0.00000 -0.00158 -0.00158 2.22781 A44 1.88301 -0.00043 0.00000 0.00268 0.00268 1.88570 A45 2.16189 0.00014 0.00000 -0.00059 -0.00060 2.16130 A46 2.10338 -0.00019 0.00000 0.00033 0.00032 2.10370 A47 2.14906 0.00026 0.00000 0.00055 0.00056 2.14962 A48 2.01171 -0.00009 0.00000 -0.00048 -0.00048 2.01123 A49 1.96457 0.00003 0.00000 0.00148 0.00147 1.96604 A50 1.91122 -0.00002 0.00000 0.00002 0.00002 1.91124 A51 1.90896 0.00000 0.00000 -0.00098 -0.00098 1.90798 A52 1.91456 -0.00006 0.00000 -0.00020 -0.00020 1.91436 A53 1.91646 0.00004 0.00000 -0.00044 -0.00043 1.91603 A54 1.84421 0.00001 0.00000 0.00002 0.00002 1.84423 A55 1.93870 0.00006 0.00000 0.00104 0.00103 1.93974 A56 1.91036 -0.00002 0.00000 0.00000 0.00000 1.91037 A57 1.92400 -0.00002 0.00000 -0.00060 -0.00060 1.92340 A58 1.91230 0.00002 0.00000 0.00032 0.00033 1.91262 A59 1.91972 -0.00005 0.00000 -0.00069 -0.00068 1.91904 A60 1.85696 0.00001 0.00000 -0.00013 -0.00013 1.85683 D1 -0.31123 0.00005 0.00000 0.00508 0.00508 -0.30615 D2 1.78672 0.00006 0.00000 0.00629 0.00628 1.79300 D3 -2.45664 0.00006 0.00000 0.00613 0.00613 -2.45051 D4 1.80591 0.00003 0.00000 0.00581 0.00581 1.81172 D5 -2.37933 0.00005 0.00000 0.00702 0.00702 -2.37231 D6 -0.33950 0.00004 0.00000 0.00686 0.00686 -0.33264 D7 -2.45639 0.00001 0.00000 0.00548 0.00548 -2.45091 D8 -0.35844 0.00003 0.00000 0.00668 0.00668 -0.35176 D9 1.68139 0.00002 0.00000 0.00652 0.00652 1.68791 D10 0.92857 0.00003 0.00000 -0.00611 -0.00611 0.92246 D11 3.07040 0.00000 0.00000 -0.00632 -0.00632 3.06408 D12 -1.18990 -0.00001 0.00000 -0.00694 -0.00694 -1.19684 D13 -1.18460 0.00001 0.00000 -0.00683 -0.00683 -1.19143 D14 0.95724 -0.00002 0.00000 -0.00704 -0.00704 0.95020 D15 2.98012 -0.00003 0.00000 -0.00766 -0.00766 2.97246 D16 3.07594 0.00002 0.00000 -0.00647 -0.00647 3.06946 D17 -1.06541 0.00000 0.00000 -0.00668 -0.00668 -1.07210 D18 0.95746 -0.00001 0.00000 -0.00730 -0.00730 0.95016 D19 -0.72368 0.00007 0.00000 -0.00471 -0.00470 -0.72838 D20 1.82656 -0.00002 0.00000 -0.00366 -0.00366 1.82290 D21 -2.82009 0.00004 0.00000 -0.00547 -0.00547 -2.82556 D22 -0.26985 -0.00005 0.00000 -0.00443 -0.00443 -0.27428 D23 1.37262 0.00006 0.00000 -0.00579 -0.00579 1.36683 D24 -2.36033 -0.00003 0.00000 -0.00474 -0.00474 -2.36507 D25 1.36669 -0.00009 0.00000 0.00392 0.00392 1.37061 D26 -1.45859 -0.00024 0.00000 0.00381 0.00381 -1.45478 D27 -1.15678 0.00001 0.00000 0.00252 0.00252 -1.15426 D28 2.30112 -0.00015 0.00000 0.00241 0.00241 2.30353 D29 -0.66492 0.00009 0.00000 -0.00309 -0.00308 -0.66801 D30 1.42938 0.00008 0.00000 -0.00362 -0.00362 1.42576 D31 -2.76316 0.00010 0.00000 -0.00360 -0.00359 -2.76675 D32 2.05048 -0.00010 0.00000 -0.00306 -0.00306 2.04742 D33 -2.13840 -0.00010 0.00000 -0.00360 -0.00360 -2.14200 D34 -0.04776 -0.00009 0.00000 -0.00357 -0.00357 -0.05132 D35 2.61432 -0.00003 0.00000 0.00332 0.00332 2.61764 D36 -0.38732 -0.00001 0.00000 -0.00071 -0.00071 -0.38803 D37 -0.12681 0.00003 0.00000 0.00394 0.00394 -0.12287 D38 -3.12845 0.00005 0.00000 -0.00009 -0.00009 -3.12854 D39 -0.40550 -0.00002 0.00000 0.00503 0.00503 -0.40047 D40 -2.54464 -0.00001 0.00000 0.00528 0.00529 -2.53936 D41 1.71563 0.00000 0.00000 0.00582 0.00582 1.72145 D42 -2.53189 0.00000 0.00000 0.00563 0.00563 -2.52625 D43 1.61216 0.00001 0.00000 0.00589 0.00589 1.61805 D44 -0.41076 0.00002 0.00000 0.00642 0.00642 -0.40433 D45 1.69589 0.00000 0.00000 0.00582 0.00582 1.70171 D46 -0.44325 0.00001 0.00000 0.00607 0.00607 -0.43718 D47 -2.46617 0.00002 0.00000 0.00661 0.00661 -2.45956 D48 0.69593 -0.00001 0.00000 0.00376 0.00376 0.69968 D49 2.82630 0.00004 0.00000 0.00324 0.00324 2.82953 D50 -1.42527 0.00004 0.00000 0.00326 0.00326 -1.42201 D51 2.83011 -0.00004 0.00000 0.00277 0.00277 2.83288 D52 -1.32271 0.00001 0.00000 0.00225 0.00225 -1.32045 D53 0.70891 0.00000 0.00000 0.00228 0.00228 0.71119 D54 -1.41871 -0.00004 0.00000 0.00285 0.00285 -1.41586 D55 0.71166 0.00001 0.00000 0.00233 0.00233 0.71399 D56 2.74328 0.00000 0.00000 0.00235 0.00235 2.74564 D57 -1.09574 -0.00008 0.00000 0.00294 0.00294 -1.09280 D58 1.01818 -0.00003 0.00000 0.00402 0.00402 1.02220 D59 3.05496 -0.00004 0.00000 0.00351 0.00351 3.05847 D60 3.05583 -0.00003 0.00000 0.00384 0.00384 3.05967 D61 -1.11343 0.00002 0.00000 0.00492 0.00492 -1.10851 D62 0.92334 0.00001 0.00000 0.00441 0.00442 0.92776 D63 1.01991 -0.00003 0.00000 0.00390 0.00390 1.02381 D64 3.13383 0.00003 0.00000 0.00498 0.00498 3.13881 D65 -1.11258 0.00001 0.00000 0.00447 0.00448 -1.10810 D66 -2.95550 0.00013 0.00000 -0.00867 -0.00866 -2.96416 D67 0.02553 0.00006 0.00000 -0.00384 -0.00384 0.02170 D68 1.19257 0.00009 0.00000 -0.00802 -0.00802 1.18456 D69 -2.10958 0.00003 0.00000 -0.00319 -0.00319 -2.11277 D70 -0.82804 0.00003 0.00000 -0.00841 -0.00841 -0.83645 D71 2.15299 -0.00003 0.00000 -0.00358 -0.00358 2.14941 D72 2.62294 -0.00010 0.00000 0.00084 0.00085 2.62380 D73 -0.73706 -0.00026 0.00000 0.00310 0.00310 -0.73395 D74 -0.38539 -0.00009 0.00000 -0.00287 -0.00287 -0.38827 D75 2.53779 -0.00026 0.00000 -0.00062 -0.00062 2.53717 D76 -0.02430 0.00005 0.00000 0.00932 0.00933 -0.01498 D77 2.11022 -0.00002 0.00000 0.01009 0.01009 2.12031 D78 -2.15965 -0.00002 0.00000 0.00958 0.00958 -2.15007 D79 -2.96389 0.00016 0.00000 0.00713 0.00713 -2.95676 D80 -0.82937 0.00009 0.00000 0.00789 0.00789 -0.82147 D81 1.18395 0.00009 0.00000 0.00738 0.00739 1.19134 D82 0.73895 -0.00003 0.00000 -0.00911 -0.00911 0.72984 D83 -1.37384 -0.00006 0.00000 -0.01000 -0.01000 -1.38384 D84 2.87392 -0.00005 0.00000 -0.00964 -0.00964 2.86429 D85 -1.39369 0.00003 0.00000 -0.01001 -0.01000 -1.40369 D86 2.77671 -0.00001 0.00000 -0.01090 -0.01089 2.76582 D87 0.74128 0.00000 0.00000 -0.01053 -0.01053 0.73075 D88 2.87006 0.00003 0.00000 -0.00967 -0.00967 2.86040 D89 0.75727 -0.00001 0.00000 -0.01056 -0.01056 0.74672 D90 -1.27815 0.00000 0.00000 -0.01019 -0.01019 -1.28835 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.029630 0.001800 NO RMS Displacement 0.005784 0.001200 NO Predicted change in Energy= 9.008919D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355769 -0.313768 -1.110254 2 6 0 -1.647985 -1.410460 -0.245628 3 6 0 -1.273215 -0.744077 1.041037 4 6 0 -0.754493 0.574362 0.819905 5 6 0 -1.769260 1.621960 0.557073 6 6 0 -2.854162 0.929164 -0.329124 7 1 0 -1.640930 0.024257 -1.883668 8 1 0 -2.326754 -2.261550 -0.063984 9 1 0 -2.229900 2.013922 1.481728 10 1 0 -3.259948 1.663142 -1.046158 11 6 0 2.799351 0.688817 -0.662309 12 6 0 1.426361 1.316864 -0.367190 13 6 0 0.596353 0.434381 0.506527 14 6 0 1.034384 -0.798956 1.012619 15 6 0 2.142636 -1.546501 0.339803 16 6 0 2.672775 -0.821916 -0.909859 17 1 0 3.259066 1.181593 -1.537572 18 1 0 1.555022 2.306059 0.115910 19 1 0 2.972538 -1.706232 1.059718 20 1 0 1.987376 -0.999991 -1.760825 21 1 0 -0.784711 -1.813461 -0.803602 22 1 0 -3.209898 -0.767740 -1.640575 23 1 0 -3.693680 0.623917 0.322642 24 1 0 -1.325308 2.487296 0.033895 25 1 0 0.885380 1.509489 -1.316485 26 1 0 3.482194 0.868679 0.190225 27 1 0 3.650549 -1.243569 -1.203692 28 1 0 1.786511 -2.560542 0.063201 29 1 0 0.750151 -1.174243 1.991226 30 1 0 -1.873960 -0.970791 1.909537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565653 0.000000 3 C 2.446455 1.496671 0.000000 4 C 2.660521 2.423470 1.433964 0.000000 5 C 2.621263 3.139205 2.465444 1.481990 0.000000 6 C 1.550303 2.633567 2.678894 2.419661 1.562793 7 H 1.106086 2.177531 3.046219 2.897877 2.919990 8 H 2.211194 1.103665 2.152612 3.360902 3.972174 9 H 3.486023 3.879275 2.952290 2.164987 1.104902 10 H 2.174815 3.561783 3.754756 3.308313 2.189565 11 C 5.270777 4.935523 4.641159 3.852254 4.819736 12 C 4.185167 4.111530 3.676723 2.591646 3.340560 13 C 3.448005 3.001038 2.273708 1.393767 2.647456 14 C 4.029285 3.025265 2.308426 2.263454 3.732128 15 C 4.884459 3.837974 3.578218 3.622418 5.038778 16 C 5.058126 4.410959 4.402600 4.085076 5.277888 17 H 5.826240 5.697983 5.558686 4.694154 5.464936 18 H 4.864284 4.919601 4.261234 2.971236 3.422495 19 H 5.919341 4.810473 4.353448 4.376001 5.814995 20 H 4.444891 3.959818 4.306666 4.081250 5.134160 21 H 2.193477 1.104079 2.187444 2.887627 3.823990 22 H 1.103116 2.190556 3.307921 3.726152 3.551867 23 H 2.173120 2.940490 2.871611 2.981366 2.180468 24 H 3.196387 3.921065 3.385088 2.145450 1.104362 25 H 3.724493 4.011331 3.911010 2.850931 3.251151 26 H 6.096823 5.630559 5.093013 4.293325 5.317874 27 H 6.078579 5.387041 5.434313 5.177279 6.378549 28 H 4.856282 3.635083 3.690207 4.105718 5.511872 29 H 4.472844 3.287913 2.276381 2.587193 4.027775 30 H 3.127772 2.211133 1.080087 2.197272 2.926171 6 7 8 9 10 6 C 0.000000 7 H 2.169653 0.000000 8 H 3.244860 3.001087 0.000000 9 H 2.201269 3.953674 4.547336 0.000000 10 H 1.103414 2.451242 4.151954 2.752135 0.000000 11 C 5.668419 4.652897 5.944712 5.625492 6.149126 12 C 4.298213 3.657706 5.194502 4.156036 4.747884 13 C 3.584574 3.299495 4.017223 3.381371 4.334944 14 C 4.461778 4.027836 3.820406 4.334501 5.361136 15 C 5.616437 4.661167 4.544203 5.753231 6.435107 16 C 5.826711 4.502485 5.270991 6.147999 6.433607 17 H 6.236635 5.046698 6.725182 6.319627 6.555221 18 H 4.640560 4.406704 5.996966 4.034407 4.994765 19 H 6.544053 5.739530 5.445510 6.409602 7.391297 20 H 5.404803 3.772105 4.804427 6.114183 5.927684 21 H 3.468394 2.297143 1.767970 4.686168 4.274623 22 H 2.173922 1.774264 2.344579 4.294975 2.503003 23 H 1.105788 3.072650 3.216191 2.327712 1.772491 24 H 2.212905 3.137391 4.854278 1.771607 2.364017 25 H 3.910988 2.984938 5.109530 4.217750 4.156974 26 H 6.357892 5.591108 6.603547 5.967209 6.900456 27 H 6.913531 5.483567 6.169552 7.238951 7.498584 28 H 5.819605 4.713686 4.126077 6.250559 6.673599 29 H 4.774873 4.708341 3.856613 4.393710 5.775582 30 H 3.095518 3.928464 2.401222 3.036153 4.194603 11 12 13 14 15 11 C 0.000000 12 C 1.538388 0.000000 13 C 2.506813 1.493677 0.000000 14 C 2.852009 2.556211 1.403254 0.000000 15 C 2.536168 3.035086 2.518468 1.496572 0.000000 16 C 1.536104 2.534249 2.809975 2.526020 1.538742 17 H 1.104650 2.178737 3.438997 3.921129 3.494774 18 H 2.183907 1.108352 2.138879 3.273571 3.903541 19 H 2.954933 3.683183 3.245690 2.140516 1.110194 20 H 2.172122 2.761300 3.022128 2.939490 2.176102 21 H 4.373426 3.857231 2.945602 2.763510 3.154045 22 H 6.260162 5.240418 4.532404 5.005431 5.760033 23 H 6.567632 5.212568 4.298153 4.985501 6.226844 24 H 4.553244 3.017029 2.851424 4.162391 5.328389 25 H 2.182827 1.109471 2.136063 3.282658 3.696357 26 H 1.106996 2.176702 2.935429 3.073941 2.765843 27 H 2.179851 3.493217 3.881814 3.457461 2.178979 28 H 3.480020 3.917808 3.253087 2.137820 1.109780 29 H 3.835551 3.496427 2.194460 1.085956 2.191982 30 H 5.586459 4.616165 3.169447 3.048353 4.350695 16 17 18 19 20 16 C 0.000000 17 H 2.179863 0.000000 18 H 3.476463 2.627201 0.000000 19 H 2.179704 3.894553 4.358738 0.000000 20 H 1.107081 2.535024 3.826098 3.069982 0.000000 21 H 3.598425 5.085389 4.826002 4.195281 3.043431 22 H 5.928130 6.757070 5.936155 6.811378 5.203850 23 H 6.643888 7.218869 5.515543 7.100094 6.265166 24 H 5.275057 5.019049 2.887192 6.091754 5.133816 25 H 2.965733 2.406403 1.770508 4.510369 2.776567 26 H 2.173351 1.770023 2.405322 2.765128 3.087557 27 H 1.104614 2.479142 4.328099 2.407651 1.770840 28 H 2.180626 4.328332 4.872388 1.769055 2.408887 29 H 3.498130 4.929201 4.034492 2.467737 3.954615 30 H 5.352006 6.547005 5.070775 4.975099 5.327507 21 22 23 24 25 21 H 0.000000 22 H 2.770485 0.000000 23 H 3.958705 2.454582 0.000000 24 H 4.414766 4.117133 3.027333 0.000000 25 H 3.754231 4.697032 4.943558 2.768894 0.000000 26 H 5.136930 7.128379 7.181268 5.075080 3.069895 27 H 4.489586 6.890792 7.730130 6.341146 3.903615 28 H 2.814366 5.575041 6.343546 5.930003 4.390981 29 H 3.251994 5.388618 5.075941 4.641717 4.261649 30 H 3.042644 3.798586 2.893563 3.972080 4.916601 26 27 28 29 30 26 H 0.000000 27 H 2.536325 0.000000 28 H 3.827667 2.610378 0.000000 29 H 3.857615 4.315625 2.590974 0.000000 30 H 5.918452 6.347189 4.397194 2.633254 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.246595 -0.477449 1.263874 2 6 0 1.437435 -1.561135 0.475107 3 6 0 1.209659 -0.993718 -0.890975 4 6 0 0.861174 0.396040 -0.832790 5 6 0 1.993583 1.327970 -0.619599 6 6 0 2.938216 0.601343 0.391344 7 1 0 1.550390 0.029469 1.957962 8 1 0 2.004626 -2.506196 0.418290 9 1 0 2.541237 1.557098 -1.551470 10 1 0 3.406589 1.350038 1.052861 11 6 0 -2.706346 1.119580 0.427827 12 6 0 -1.250898 1.532606 0.149045 13 6 0 -0.508475 0.463427 -0.583578 14 6 0 -1.083956 -0.751054 -0.987284 15 6 0 -2.309240 -1.275280 -0.306407 16 6 0 -2.791721 -0.359827 0.832402 17 1 0 -3.133770 1.757498 1.221943 18 1 0 -1.226592 2.472835 -0.437320 19 1 0 -3.121407 -1.404031 -1.052287 20 1 0 -2.173008 -0.531796 1.734204 21 1 0 0.505298 -1.789056 1.021151 22 1 0 3.009571 -0.977201 1.884342 23 1 0 3.757022 0.123868 -0.178166 24 1 0 1.646189 2.293661 -0.211711 25 1 0 -0.730300 1.755068 1.103200 26 1 0 -3.322224 1.292819 -0.475567 27 1 0 -3.828407 -0.619774 1.111477 28 1 0 -2.102749 -2.291018 0.090142 29 1 0 -0.810318 -1.261814 -1.905731 30 1 0 1.811696 -1.386502 -1.697113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7325901 0.6671453 0.5967397 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 416.6047085621 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000144 0.000126 -0.000206 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) = 0.903673968996E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023893 -0.000020278 -0.000028147 2 6 -0.000076710 -0.000002200 -0.000019141 3 6 0.000075731 -0.000008295 -0.000082698 4 6 -0.000205744 0.000008271 0.000142824 5 6 0.000003905 -0.000032366 -0.000014015 6 6 0.000001550 0.000009721 0.000012299 7 1 -0.000014925 -0.000007212 -0.000026647 8 1 0.000007248 -0.000013400 -0.000016073 9 1 0.000007359 0.000006724 0.000000777 10 1 0.000008753 0.000010789 0.000006444 11 6 -0.000015966 -0.000001929 -0.000034693 12 6 0.000052178 0.000006831 0.000136897 13 6 0.000176887 0.000101828 -0.000209039 14 6 -0.000061197 -0.000095957 -0.000006018 15 6 0.000023460 -0.000041503 0.000013667 16 6 -0.000063187 0.000041142 0.000015202 17 1 0.000015197 0.000013915 0.000011565 18 1 0.000000562 0.000010324 -0.000016453 19 1 0.000010228 -0.000001035 -0.000000477 20 1 -0.000004127 -0.000007375 -0.000000722 21 1 0.000021063 0.000005848 0.000000800 22 1 -0.000004832 -0.000006264 0.000011931 23 1 -0.000003347 -0.000001936 -0.000006185 24 1 -0.000011877 0.000010375 -0.000010419 25 1 -0.000001697 -0.000016338 -0.000014272 26 1 -0.000014444 -0.000013041 0.000012630 27 1 0.000002459 -0.000001954 -0.000007951 28 1 -0.000001711 -0.000008093 0.000004796 29 1 0.000149058 0.000009972 0.000107306 30 1 -0.000051983 0.000043437 0.000015811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209039 RMS 0.000053597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256983 RMS 0.000034633 Search for a saddle point. Step number 32 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03507 0.00125 0.00206 0.00313 0.00605 Eigenvalues --- 0.01123 0.01133 0.01809 0.01875 0.02548 Eigenvalues --- 0.02977 0.03066 0.03069 0.03155 0.03165 Eigenvalues --- 0.03274 0.03359 0.03388 0.03417 0.03510 Eigenvalues --- 0.03707 0.04066 0.04104 0.04591 0.04701 Eigenvalues --- 0.05093 0.05866 0.06097 0.06609 0.06648 Eigenvalues --- 0.06761 0.06817 0.06864 0.07229 0.07311 Eigenvalues --- 0.07389 0.07468 0.07595 0.08421 0.08741 Eigenvalues --- 0.08927 0.09549 0.09588 0.09690 0.09996 Eigenvalues --- 0.12365 0.13372 0.14245 0.15260 0.16353 Eigenvalues --- 0.16805 0.20495 0.22573 0.23934 0.24516 Eigenvalues --- 0.24749 0.24854 0.25168 0.25305 0.25401 Eigenvalues --- 0.25404 0.25437 0.25441 0.25463 0.25475 Eigenvalues --- 0.26124 0.26552 0.27050 0.27165 0.27467 Eigenvalues --- 0.27703 0.31309 0.31421 0.34316 0.34490 Eigenvalues --- 0.34530 0.34987 0.38251 0.39499 0.43163 Eigenvalues --- 0.43682 0.49718 0.54331 0.64436 Eigenvectors required to have negative eigenvalues: D26 D73 D37 A17 D66 1 0.26970 0.26794 0.26012 0.25440 -0.23362 D68 D70 A44 D23 D19 1 -0.22301 -0.22293 0.21142 -0.19788 -0.18649 RFO step: Lambda0=2.776977262D-08 Lambda=-1.09127759D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00145287 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95866 0.00001 0.00000 0.00003 0.00003 2.95869 R2 2.92965 0.00002 0.00000 0.00007 0.00007 2.92972 R3 2.09020 0.00001 0.00000 0.00002 0.00002 2.09022 R4 2.08459 0.00000 0.00000 0.00000 0.00000 2.08458 R5 2.82830 0.00008 0.00000 -0.00005 -0.00005 2.82825 R6 2.08562 0.00000 0.00000 0.00001 0.00001 2.08564 R7 2.08641 0.00001 0.00000 0.00005 0.00005 2.08646 R8 2.70980 0.00000 0.00000 -0.00023 -0.00023 2.70957 R9 2.04107 0.00003 0.00000 0.00015 0.00015 2.04122 R10 2.80055 0.00001 0.00000 -0.00005 -0.00005 2.80050 R11 2.63384 0.00026 0.00000 0.00034 0.00034 2.63418 R12 2.95325 0.00001 0.00000 0.00005 0.00005 2.95330 R13 2.08796 0.00000 0.00000 0.00004 0.00004 2.08800 R14 2.08694 0.00001 0.00000 0.00000 0.00000 2.08694 R15 2.08515 0.00000 0.00000 0.00001 0.00001 2.08516 R16 2.08964 0.00000 0.00000 -0.00001 -0.00001 2.08963 R17 2.90713 -0.00004 0.00000 -0.00006 -0.00006 2.90707 R18 2.90281 0.00000 0.00000 0.00001 0.00001 2.90282 R19 2.08749 0.00000 0.00000 0.00001 0.00001 2.08750 R20 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 R21 2.82264 -0.00005 0.00000 -0.00021 -0.00021 2.82244 R22 2.09448 0.00000 0.00000 0.00001 0.00001 2.09449 R23 2.09660 0.00001 0.00000 0.00007 0.00007 2.09667 R24 2.65177 0.00017 0.00000 0.00015 0.00015 2.65192 R25 2.82811 0.00000 0.00000 0.00002 0.00002 2.82813 R26 2.05216 0.00005 0.00000 0.00003 0.00003 2.05219 R27 2.90780 0.00000 0.00000 0.00000 0.00000 2.90780 R28 2.09796 0.00001 0.00000 0.00000 0.00000 2.09796 R29 2.09718 0.00001 0.00000 0.00001 0.00001 2.09720 R30 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 R31 2.08742 0.00001 0.00000 0.00005 0.00005 2.08746 A1 2.01382 -0.00005 0.00000 0.00006 0.00006 2.01388 A2 1.88394 0.00001 0.00000 0.00005 0.00005 1.88399 A3 1.90419 0.00002 0.00000 -0.00005 -0.00005 1.90415 A4 1.89132 0.00002 0.00000 -0.00003 -0.00003 1.89129 A5 1.89996 0.00001 0.00000 0.00003 0.00003 1.89999 A6 1.86504 -0.00001 0.00000 -0.00008 -0.00008 1.86496 A7 1.85051 0.00001 0.00000 -0.00002 -0.00002 1.85049 A8 1.93160 -0.00002 0.00000 -0.00004 -0.00004 1.93156 A9 1.90716 0.00001 0.00000 0.00010 0.00010 1.90727 A10 1.93463 0.00001 0.00000 0.00002 0.00002 1.93466 A11 1.98362 -0.00002 0.00000 -0.00009 -0.00009 1.98353 A12 1.85727 0.00000 0.00000 0.00001 0.00001 1.85729 A13 1.94699 0.00006 0.00000 0.00018 0.00018 1.94717 A14 2.04715 -0.00003 0.00000 -0.00013 -0.00013 2.04702 A15 2.11553 -0.00004 0.00000 -0.00035 -0.00035 2.11518 A16 2.01484 -0.00007 0.00000 -0.00019 -0.00019 2.01465 A17 1.86809 0.00009 0.00000 0.00024 0.00024 1.86832 A18 2.33889 -0.00003 0.00000 0.00006 0.00006 2.33895 A19 1.83646 0.00004 0.00000 0.00009 0.00009 1.83655 A20 1.96906 -0.00002 0.00000 -0.00020 -0.00020 1.96886 A21 1.94190 0.00000 0.00000 0.00025 0.00025 1.94215 A22 1.92026 -0.00002 0.00000 -0.00008 -0.00008 1.92018 A23 1.93670 -0.00001 0.00000 0.00001 0.00001 1.93671 A24 1.86093 0.00000 0.00000 -0.00007 -0.00007 1.86087 A25 2.00199 0.00004 0.00000 0.00028 0.00028 2.00227 A26 1.90087 0.00000 0.00000 -0.00005 -0.00005 1.90081 A27 1.89624 -0.00002 0.00000 -0.00005 -0.00005 1.89620 A28 1.90595 -0.00001 0.00000 -0.00015 -0.00015 1.90579 A29 1.89145 -0.00002 0.00000 -0.00005 -0.00005 1.89139 A30 1.86235 0.00001 0.00000 0.00002 0.00002 1.86237 A31 1.93787 0.00001 0.00000 0.00013 0.00013 1.93800 A32 1.91910 -0.00002 0.00000 -0.00005 -0.00005 1.91905 A33 1.91394 0.00001 0.00000 -0.00001 -0.00001 1.91393 A34 1.92338 0.00001 0.00000 0.00004 0.00004 1.92343 A35 1.91212 -0.00001 0.00000 -0.00010 -0.00010 1.91202 A36 1.85565 0.00000 0.00000 -0.00002 -0.00002 1.85564 A37 1.94653 0.00002 0.00000 0.00005 0.00004 1.94657 A38 1.92237 0.00001 0.00000 0.00005 0.00005 1.92241 A39 1.91975 -0.00003 0.00000 -0.00014 -0.00014 1.91961 A40 1.91435 0.00000 0.00000 0.00016 0.00016 1.91451 A41 1.90935 -0.00001 0.00000 -0.00005 -0.00005 1.90929 A42 1.84896 0.00000 0.00000 -0.00006 -0.00006 1.84890 A43 2.22781 -0.00006 0.00000 -0.00025 -0.00025 2.22756 A44 1.88570 0.00010 0.00000 -0.00006 -0.00005 1.88564 A45 2.16130 -0.00004 0.00000 0.00033 0.00033 2.16163 A46 2.10370 0.00000 0.00000 -0.00038 -0.00038 2.10333 A47 2.14962 0.00007 0.00000 0.00046 0.00046 2.15008 A48 2.01123 -0.00007 0.00000 -0.00023 -0.00023 2.01100 A49 1.96604 -0.00002 0.00000 -0.00034 -0.00034 1.96570 A50 1.91124 0.00002 0.00000 0.00027 0.00027 1.91151 A51 1.90798 0.00000 0.00000 -0.00004 -0.00004 1.90795 A52 1.91436 -0.00001 0.00000 -0.00003 -0.00003 1.91432 A53 1.91603 0.00003 0.00000 0.00018 0.00018 1.91621 A54 1.84423 0.00000 0.00000 -0.00002 -0.00002 1.84421 A55 1.93974 0.00001 0.00000 -0.00006 -0.00006 1.93968 A56 1.91037 0.00001 0.00000 0.00022 0.00022 1.91059 A57 1.92340 -0.00001 0.00000 -0.00012 -0.00012 1.92329 A58 1.91262 0.00001 0.00000 0.00008 0.00008 1.91270 A59 1.91904 -0.00002 0.00000 -0.00004 -0.00004 1.91900 A60 1.85683 0.00000 0.00000 -0.00007 -0.00007 1.85676 D1 -0.30615 -0.00001 0.00000 0.00068 0.00068 -0.30548 D2 1.79300 0.00000 0.00000 0.00067 0.00067 1.79367 D3 -2.45051 0.00000 0.00000 0.00073 0.00073 -2.44978 D4 1.81172 0.00000 0.00000 0.00072 0.00072 1.81244 D5 -2.37231 0.00001 0.00000 0.00072 0.00072 -2.37160 D6 -0.33264 0.00000 0.00000 0.00077 0.00077 -0.33187 D7 -2.45091 0.00000 0.00000 0.00063 0.00063 -2.45028 D8 -0.35176 0.00001 0.00000 0.00063 0.00063 -0.35113 D9 1.68791 0.00001 0.00000 0.00068 0.00068 1.68859 D10 0.92246 -0.00001 0.00000 -0.00095 -0.00095 0.92151 D11 3.06408 0.00000 0.00000 -0.00099 -0.00099 3.06309 D12 -1.19684 -0.00001 0.00000 -0.00103 -0.00103 -1.19787 D13 -1.19143 -0.00001 0.00000 -0.00103 -0.00103 -1.19246 D14 0.95020 -0.00001 0.00000 -0.00107 -0.00107 0.94912 D15 2.97246 -0.00001 0.00000 -0.00111 -0.00111 2.97135 D16 3.06946 -0.00002 0.00000 -0.00094 -0.00094 3.06852 D17 -1.07210 -0.00001 0.00000 -0.00098 -0.00098 -1.07308 D18 0.95016 -0.00001 0.00000 -0.00102 -0.00102 0.94914 D19 -0.72838 -0.00001 0.00000 -0.00045 -0.00045 -0.72883 D20 1.82290 -0.00004 0.00000 -0.00103 -0.00103 1.82187 D21 -2.82556 0.00000 0.00000 -0.00041 -0.00041 -2.82597 D22 -0.27428 -0.00003 0.00000 -0.00099 -0.00099 -0.27526 D23 1.36683 0.00001 0.00000 -0.00039 -0.00039 1.36645 D24 -2.36507 -0.00003 0.00000 -0.00096 -0.00096 -2.36603 D25 1.37061 -0.00004 0.00000 0.00019 0.00019 1.37080 D26 -1.45478 -0.00001 0.00000 -0.00010 -0.00010 -1.45488 D27 -1.15426 -0.00002 0.00000 0.00070 0.00070 -1.15357 D28 2.30353 0.00001 0.00000 0.00041 0.00041 2.30394 D29 -0.66801 0.00003 0.00000 -0.00023 -0.00023 -0.66824 D30 1.42576 0.00002 0.00000 -0.00038 -0.00038 1.42537 D31 -2.76675 0.00002 0.00000 -0.00044 -0.00044 -2.76719 D32 2.04742 0.00001 0.00000 0.00017 0.00017 2.04760 D33 -2.14200 0.00001 0.00000 0.00002 0.00002 -2.14197 D34 -0.05132 0.00000 0.00000 -0.00003 -0.00003 -0.05135 D35 2.61764 -0.00005 0.00000 0.00021 0.00021 2.61785 D36 -0.38803 -0.00007 0.00000 -0.00006 -0.00006 -0.38809 D37 -0.12287 -0.00001 0.00000 -0.00010 -0.00010 -0.12297 D38 -3.12854 -0.00003 0.00000 -0.00037 -0.00037 -3.12891 D39 -0.40047 0.00000 0.00000 0.00062 0.00062 -0.39985 D40 -2.53936 -0.00001 0.00000 0.00061 0.00061 -2.53874 D41 1.72145 -0.00001 0.00000 0.00071 0.00071 1.72215 D42 -2.52625 0.00000 0.00000 0.00085 0.00085 -2.52540 D43 1.61805 -0.00001 0.00000 0.00084 0.00084 1.61889 D44 -0.40433 0.00000 0.00000 0.00094 0.00094 -0.40340 D45 1.70171 0.00002 0.00000 0.00098 0.00098 1.70268 D46 -0.43718 0.00000 0.00000 0.00097 0.00097 -0.43621 D47 -2.45956 0.00001 0.00000 0.00106 0.00106 -2.45850 D48 0.69968 -0.00002 0.00000 -0.00225 -0.00225 0.69743 D49 2.82953 0.00001 0.00000 -0.00199 -0.00199 2.82754 D50 -1.42201 0.00000 0.00000 -0.00212 -0.00212 -1.42413 D51 2.83288 -0.00001 0.00000 -0.00214 -0.00214 2.83074 D52 -1.32045 0.00002 0.00000 -0.00188 -0.00188 -1.32233 D53 0.71119 0.00001 0.00000 -0.00201 -0.00201 0.70918 D54 -1.41586 -0.00001 0.00000 -0.00220 -0.00220 -1.41806 D55 0.71399 0.00001 0.00000 -0.00194 -0.00194 0.71205 D56 2.74564 0.00001 0.00000 -0.00207 -0.00207 2.74356 D57 -1.09280 -0.00003 0.00000 -0.00012 -0.00012 -1.09293 D58 1.02220 -0.00001 0.00000 0.00008 0.00008 1.02228 D59 3.05847 -0.00001 0.00000 0.00005 0.00005 3.05852 D60 3.05967 -0.00003 0.00000 -0.00018 -0.00018 3.05949 D61 -1.10851 0.00000 0.00000 0.00002 0.00002 -1.10849 D62 0.92776 -0.00001 0.00000 0.00000 0.00000 0.92776 D63 1.02381 -0.00003 0.00000 -0.00012 -0.00012 1.02369 D64 3.13881 0.00000 0.00000 0.00008 0.00008 3.13889 D65 -1.10810 -0.00001 0.00000 0.00005 0.00005 -1.10805 D66 -2.96416 0.00002 0.00000 0.00256 0.00256 -2.96160 D67 0.02170 0.00005 0.00000 0.00283 0.00283 0.02453 D68 1.18456 -0.00001 0.00000 0.00236 0.00236 1.18692 D69 -2.11277 0.00002 0.00000 0.00263 0.00263 -2.11014 D70 -0.83645 -0.00001 0.00000 0.00238 0.00238 -0.83407 D71 2.14941 0.00002 0.00000 0.00265 0.00265 2.15206 D72 2.62380 -0.00003 0.00000 -0.00070 -0.00070 2.62310 D73 -0.73395 -0.00009 0.00000 -0.00158 -0.00158 -0.73554 D74 -0.38827 -0.00004 0.00000 -0.00090 -0.00090 -0.38917 D75 2.53717 -0.00010 0.00000 -0.00179 -0.00179 2.53538 D76 -0.01498 0.00001 0.00000 -0.00162 -0.00162 -0.01660 D77 2.12031 -0.00001 0.00000 -0.00170 -0.00170 2.11861 D78 -2.15007 -0.00001 0.00000 -0.00160 -0.00160 -2.15166 D79 -2.95676 0.00004 0.00000 -0.00089 -0.00089 -2.95765 D80 -0.82147 0.00002 0.00000 -0.00097 -0.00097 -0.82244 D81 1.19134 0.00003 0.00000 -0.00086 -0.00086 1.19047 D82 0.72984 0.00002 0.00000 0.00197 0.00197 0.73181 D83 -1.38384 0.00000 0.00000 0.00168 0.00168 -1.38216 D84 2.86429 0.00000 0.00000 0.00175 0.00175 2.86604 D85 -1.40369 0.00002 0.00000 0.00188 0.00188 -1.40181 D86 2.76582 0.00000 0.00000 0.00159 0.00159 2.76741 D87 0.73075 0.00000 0.00000 0.00166 0.00166 0.73241 D88 2.86040 0.00002 0.00000 0.00182 0.00182 2.86222 D89 0.74672 0.00000 0.00000 0.00153 0.00153 0.74825 D90 -1.28835 0.00000 0.00000 0.00160 0.00160 -1.28674 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.006644 0.001800 NO RMS Displacement 0.001453 0.001200 NO Predicted change in Energy=-5.317331D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355464 -0.314098 -1.110840 2 6 0 -1.647518 -1.410602 -0.246079 3 6 0 -1.273334 -0.744152 1.040689 4 6 0 -0.754476 0.574174 0.819981 5 6 0 -1.769255 1.621681 0.556986 6 6 0 -2.853709 0.929111 -0.329978 7 1 0 -1.640824 0.023723 -1.884539 8 1 0 -2.326071 -2.261924 -0.064682 9 1 0 -2.230398 2.013043 1.481667 10 1 0 -3.258667 1.663273 -1.047298 11 6 0 2.798788 0.688501 -0.663218 12 6 0 1.426834 1.317521 -0.365538 13 6 0 0.596763 0.434481 0.507371 14 6 0 1.034705 -0.798877 1.013713 15 6 0 2.142951 -1.546230 0.340654 16 6 0 2.670907 -0.822208 -0.910260 17 1 0 3.257132 1.180912 -1.539415 18 1 0 1.557046 2.305819 0.118985 19 1 0 2.973882 -1.704510 1.059704 20 1 0 1.983860 -1.000292 -1.759896 21 1 0 -0.783878 -1.813310 -0.803753 22 1 0 -3.209673 -0.768238 -1.640884 23 1 0 -3.693801 0.624244 0.321221 24 1 0 -1.325377 2.487458 0.034479 25 1 0 0.885127 1.512295 -1.314025 26 1 0 3.483396 0.868028 0.187973 27 1 0 3.647966 -1.244352 -1.205855 28 1 0 1.787384 -2.560876 0.065528 29 1 0 0.751333 -1.174026 1.992641 30 1 0 -1.874954 -0.970464 1.908790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565669 0.000000 3 C 2.446432 1.496644 0.000000 4 C 2.660876 2.423498 1.433844 0.000000 5 C 2.621550 3.139183 2.465171 1.481962 0.000000 6 C 1.550342 2.633665 2.678829 2.419745 1.562818 7 H 1.106094 2.177586 3.046579 2.898799 2.920789 8 H 2.211184 1.103671 2.152611 3.360951 3.972266 9 H 3.486018 3.878943 2.951704 2.164837 1.104922 10 H 2.174812 3.561805 3.754588 3.308147 2.189477 11 C 5.269904 4.934559 4.640902 3.852095 4.819413 12 C 4.186100 4.112002 3.676802 2.591550 3.340441 13 C 3.448858 3.001468 2.273954 1.393946 2.647630 14 C 4.030134 3.025822 2.308845 2.263619 3.732276 15 C 4.884743 3.838007 3.578320 3.622285 5.038631 16 C 5.055969 4.408643 4.401060 4.083732 5.276404 17 H 5.824085 5.695985 5.557690 4.693386 5.463857 18 H 4.866639 4.920801 4.261797 2.972057 3.424057 19 H 5.920003 4.811318 4.354479 4.376130 5.814947 20 H 4.440931 3.955616 4.303277 4.078381 5.131136 21 H 2.193587 1.104105 2.187380 2.887465 3.823838 22 H 1.103114 2.190534 3.307691 3.726381 3.552063 23 H 2.173115 2.941038 2.872074 2.981762 2.180446 24 H 3.197116 3.921397 3.385037 2.145600 1.104361 25 H 3.725377 4.012247 3.910906 2.849973 3.249368 26 H 6.097264 5.630882 5.094382 4.294804 5.319257 27 H 6.075819 5.384325 5.432896 5.176151 6.377149 28 H 4.857473 3.635764 3.690450 4.105946 5.512258 29 H 4.474736 3.289730 2.278219 2.588203 4.028702 30 H 3.127278 2.211088 1.080168 2.197017 2.925364 6 7 8 9 10 6 C 0.000000 7 H 2.169672 0.000000 8 H 3.245225 3.000937 0.000000 9 H 2.201246 3.954281 4.547053 0.000000 10 H 1.103419 2.450818 4.152402 2.752334 0.000000 11 C 5.667421 4.652281 5.943688 5.625625 6.147395 12 C 4.298275 3.659481 5.194923 4.155870 4.747447 13 C 3.584908 3.301023 4.017561 3.381412 4.334890 14 C 4.462198 4.029267 3.820766 4.334371 5.361249 15 C 5.616374 4.661887 4.544080 5.752956 6.434655 16 C 5.824536 4.500650 5.268545 6.146768 6.430882 17 H 6.234461 5.044618 6.723102 6.319205 6.552136 18 H 4.642375 4.410039 5.998050 4.035759 4.996416 19 H 6.544309 5.740285 5.446508 6.409584 7.390946 20 H 5.400864 3.768618 4.800100 6.111291 5.923383 21 H 3.468362 2.297204 1.768004 4.685780 4.274403 22 H 2.173978 1.774219 2.344411 4.294744 2.503396 23 H 1.105785 3.072575 3.217075 2.327434 1.772503 24 H 2.212933 3.138810 4.854673 1.771577 2.363712 25 H 3.909903 2.986933 5.110517 4.215820 4.155113 26 H 6.358530 5.591582 6.603812 5.969266 6.900270 27 H 6.911069 5.480870 6.166591 7.237994 7.495399 28 H 5.820324 4.715456 4.126358 6.250500 6.674162 29 H 4.776408 4.710578 3.858305 4.394225 5.776815 30 H 3.094904 3.928431 2.401243 3.034812 4.194006 11 12 13 14 15 11 C 0.000000 12 C 1.538356 0.000000 13 C 2.506735 1.493569 0.000000 14 C 2.852434 2.556411 1.403334 0.000000 15 C 2.536119 3.035226 2.518274 1.496581 0.000000 16 C 1.536107 2.534340 2.809096 2.525742 1.538743 17 H 1.104657 2.178679 3.438612 3.921378 3.494761 18 H 2.183914 1.108355 2.138900 3.272998 3.902653 19 H 2.953915 3.682029 3.245157 2.140723 1.110195 20 H 2.172288 2.761661 3.020448 2.938429 2.176158 21 H 4.371991 3.857639 2.945807 2.763964 3.153937 22 H 6.259355 5.241573 4.533264 5.006252 5.760411 23 H 6.567113 5.212789 4.298791 4.986340 6.227279 24 H 4.553215 3.017189 2.851836 4.162798 5.328572 25 H 2.182725 1.109509 2.135959 3.283634 3.697926 26 H 1.106998 2.176664 2.936431 3.075143 2.765636 27 H 2.179788 3.493244 3.881168 3.457465 2.178966 28 H 3.480296 3.918900 3.253454 2.137807 1.109788 29 H 3.835970 3.496443 2.194815 1.085973 2.191848 30 H 5.586704 4.616193 3.169736 3.049052 4.351335 16 17 18 19 20 16 C 0.000000 17 H 2.179905 0.000000 18 H 3.476289 2.627926 0.000000 19 H 2.179680 3.893752 4.356043 0.000000 20 H 1.107081 2.535248 3.826582 3.070213 0.000000 21 H 3.595715 5.082944 4.826861 4.195839 3.039009 22 H 5.926039 6.754927 5.938735 6.812204 5.200076 23 H 6.642159 7.217154 5.517245 7.101158 6.261469 24 H 5.274155 5.018325 2.889377 6.091577 5.131786 25 H 2.966807 2.405623 1.770500 4.510578 2.778329 26 H 2.173282 1.770017 2.404750 2.763597 3.087624 27 H 1.104638 2.479096 4.327916 2.408089 1.770812 28 H 2.180766 4.328623 4.872436 1.769047 2.409605 29 H 3.497910 4.929521 4.033495 2.468098 3.953586 30 H 5.351063 6.546513 5.071100 4.977045 5.324527 21 22 23 24 25 21 H 0.000000 22 H 2.770820 0.000000 23 H 3.959153 2.454230 0.000000 24 H 4.415026 4.117884 3.027081 0.000000 25 H 3.755743 4.698410 4.942595 2.766899 0.000000 26 H 5.136411 7.128762 7.182572 5.076457 3.069540 27 H 4.486272 6.887898 7.728205 6.340266 3.904367 28 H 2.815296 5.576375 6.344585 5.930929 4.394082 29 H 3.253517 5.390430 5.078055 4.642584 4.262425 30 H 3.042815 3.797704 2.893385 3.971436 4.916165 26 27 28 29 30 26 H 0.000000 27 H 2.536137 0.000000 28 H 3.827379 2.609869 0.000000 29 H 3.858883 4.315763 2.590468 0.000000 30 H 5.920572 6.346548 4.397698 2.635498 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.246486 -0.477974 1.263950 2 6 0 1.437027 -1.561264 0.474913 3 6 0 1.209579 -0.993524 -0.891059 4 6 0 0.860987 0.396083 -0.832875 5 6 0 1.993440 1.327875 -0.619505 6 6 0 2.937822 0.601349 0.391782 7 1 0 1.550582 0.028580 1.958619 8 1 0 2.003944 -2.506492 0.418003 9 1 0 2.541330 1.556572 -1.551367 10 1 0 3.405526 1.350192 1.053612 11 6 0 -2.705759 1.119248 0.429659 12 6 0 -1.251150 1.533147 0.147989 13 6 0 -0.508930 0.463673 -0.584186 14 6 0 -1.084407 -0.750760 -0.988321 15 6 0 -2.309539 -1.274930 -0.307107 16 6 0 -2.789750 -0.360457 0.833447 17 1 0 -3.131749 1.756537 1.225061 18 1 0 -1.228547 2.472684 -0.439556 19 1 0 -3.122719 -1.401833 -1.052202 20 1 0 -2.169171 -0.533017 1.733855 21 1 0 0.504688 -1.789009 1.020737 22 1 0 3.009650 -0.978094 1.883888 23 1 0 3.757104 0.124371 -0.177453 24 1 0 1.646298 2.293823 -0.212013 25 1 0 -0.729321 1.757308 1.101120 26 1 0 -3.323665 1.292755 -0.472301 27 1 0 -3.825814 -0.620850 1.114504 28 1 0 -2.103549 -2.291452 0.087709 29 1 0 -0.811777 -1.261083 -1.907332 30 1 0 1.812354 -1.385785 -1.697009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7319857 0.6672542 0.5968876 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 416.6053529083 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000118 -0.000069 0.000006 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) = 0.903667063627E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002992 0.000001388 -0.000011722 2 6 -0.000055918 -0.000014050 -0.000019859 3 6 0.000069990 -0.000044012 -0.000021356 4 6 -0.000002299 0.000015462 0.000093882 5 6 -0.000012381 -0.000019781 -0.000010095 6 6 -0.000000073 0.000005533 0.000004082 7 1 -0.000012260 -0.000010520 -0.000016184 8 1 0.000011686 -0.000012758 -0.000017730 9 1 0.000003155 0.000013894 -0.000002720 10 1 0.000002935 0.000005398 0.000003125 11 6 0.000009757 -0.000007289 -0.000029634 12 6 0.000049523 0.000002651 0.000049226 13 6 -0.000044978 0.000042524 -0.000049772 14 6 -0.000051639 -0.000028490 -0.000023542 15 6 0.000019793 -0.000035230 -0.000013405 16 6 -0.000014137 0.000011903 0.000002543 17 1 0.000017227 0.000006415 0.000011967 18 1 -0.000004365 0.000001710 -0.000006526 19 1 -0.000003845 0.000003243 0.000006993 20 1 -0.000008432 0.000006376 0.000009888 21 1 0.000008985 0.000015162 -0.000000148 22 1 -0.000009431 -0.000000817 0.000016462 23 1 -0.000003258 -0.000003692 -0.000005971 24 1 -0.000002638 -0.000003942 -0.000011212 25 1 0.000000950 -0.000009002 -0.000008266 26 1 -0.000010751 -0.000010413 0.000012779 27 1 -0.000003224 -0.000002431 -0.000009691 28 1 0.000006079 0.000001639 -0.000004794 29 1 0.000067520 0.000041693 0.000052526 30 1 -0.000030964 0.000027435 -0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093882 RMS 0.000024473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056904 RMS 0.000013193 Search for a saddle point. Step number 33 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03821 0.00104 0.00226 0.00324 0.00675 Eigenvalues --- 0.01109 0.01133 0.01810 0.01872 0.02553 Eigenvalues --- 0.02976 0.03066 0.03069 0.03155 0.03165 Eigenvalues --- 0.03268 0.03353 0.03388 0.03417 0.03499 Eigenvalues --- 0.03708 0.04055 0.04089 0.04582 0.04697 Eigenvalues --- 0.04992 0.05873 0.06072 0.06605 0.06642 Eigenvalues --- 0.06762 0.06817 0.06864 0.07232 0.07311 Eigenvalues --- 0.07389 0.07469 0.07600 0.08424 0.08743 Eigenvalues --- 0.08930 0.09553 0.09587 0.09680 0.09974 Eigenvalues --- 0.12398 0.13380 0.14225 0.15261 0.16350 Eigenvalues --- 0.16806 0.20446 0.22568 0.23936 0.24516 Eigenvalues --- 0.24752 0.24853 0.25168 0.25305 0.25401 Eigenvalues --- 0.25404 0.25437 0.25441 0.25463 0.25475 Eigenvalues --- 0.26125 0.26549 0.27050 0.27165 0.27467 Eigenvalues --- 0.27699 0.31308 0.31421 0.34319 0.34489 Eigenvalues --- 0.34528 0.34985 0.38241 0.39493 0.43161 Eigenvalues --- 0.43678 0.49719 0.54334 0.64356 Eigenvectors required to have negative eigenvalues: D73 D26 A17 D37 D66 1 0.27097 0.26795 0.25782 0.24682 -0.23688 D68 D70 A44 D23 D19 1 -0.22743 -0.22741 0.21430 -0.19992 -0.18852 RFO step: Lambda0=1.788885298D-08 Lambda=-9.68924619D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00244471 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95869 0.00000 0.00000 0.00015 0.00015 2.95884 R2 2.92972 0.00001 0.00000 0.00008 0.00008 2.92981 R3 2.09022 0.00000 0.00000 -0.00006 -0.00006 2.09015 R4 2.08458 0.00000 0.00000 0.00004 0.00004 2.08462 R5 2.82825 0.00005 0.00000 0.00001 0.00001 2.82825 R6 2.08564 0.00000 0.00000 -0.00007 -0.00007 2.08556 R7 2.08646 0.00000 0.00000 0.00002 0.00002 2.08647 R8 2.70957 0.00002 0.00000 -0.00023 -0.00023 2.70934 R9 2.04122 0.00001 0.00000 0.00013 0.00013 2.04135 R10 2.80050 0.00001 0.00000 0.00001 0.00001 2.80052 R11 2.63418 0.00003 0.00000 -0.00020 -0.00020 2.63398 R12 2.95330 0.00001 0.00000 -0.00003 -0.00003 2.95327 R13 2.08800 0.00000 0.00000 -0.00003 -0.00003 2.08797 R14 2.08694 0.00000 0.00000 0.00005 0.00005 2.08699 R15 2.08516 0.00000 0.00000 0.00003 0.00003 2.08519 R16 2.08963 0.00000 0.00000 0.00002 0.00002 2.08965 R17 2.90707 0.00001 0.00000 0.00010 0.00010 2.90717 R18 2.90282 0.00000 0.00000 -0.00013 -0.00013 2.90269 R19 2.08750 0.00000 0.00000 -0.00003 -0.00003 2.08747 R20 2.09192 0.00000 0.00000 0.00004 0.00004 2.09196 R21 2.82244 0.00001 0.00000 0.00014 0.00014 2.82257 R22 2.09449 0.00000 0.00000 0.00008 0.00008 2.09456 R23 2.09667 0.00001 0.00000 -0.00005 -0.00005 2.09662 R24 2.65192 0.00002 0.00000 -0.00006 -0.00006 2.65186 R25 2.82813 0.00002 0.00000 0.00007 0.00007 2.82819 R26 2.05219 0.00002 0.00000 0.00001 0.00001 2.05221 R27 2.90780 -0.00001 0.00000 -0.00013 -0.00013 2.90767 R28 2.09796 0.00000 0.00000 -0.00004 -0.00004 2.09793 R29 2.09720 0.00000 0.00000 -0.00003 -0.00003 2.09716 R30 2.09208 0.00000 0.00000 0.00004 0.00004 2.09212 R31 2.08746 0.00000 0.00000 -0.00005 -0.00005 2.08741 A1 2.01388 -0.00001 0.00000 0.00042 0.00042 2.01430 A2 1.88399 0.00000 0.00000 -0.00003 -0.00003 1.88396 A3 1.90415 0.00000 0.00000 -0.00020 -0.00020 1.90395 A4 1.89129 0.00001 0.00000 0.00007 0.00007 1.89136 A5 1.89999 0.00000 0.00000 -0.00032 -0.00032 1.89967 A6 1.86496 0.00000 0.00000 0.00003 0.00003 1.86500 A7 1.85049 0.00000 0.00000 -0.00031 -0.00032 1.85018 A8 1.93156 0.00000 0.00000 0.00010 0.00010 1.93167 A9 1.90727 0.00000 0.00000 -0.00009 -0.00009 1.90718 A10 1.93466 0.00001 0.00000 0.00033 0.00033 1.93499 A11 1.98353 0.00000 0.00000 -0.00009 -0.00009 1.98344 A12 1.85729 0.00000 0.00000 0.00006 0.00006 1.85735 A13 1.94717 0.00002 0.00000 -0.00006 -0.00006 1.94711 A14 2.04702 -0.00002 0.00000 -0.00039 -0.00039 2.04663 A15 2.11518 -0.00002 0.00000 -0.00032 -0.00032 2.11486 A16 2.01465 -0.00002 0.00000 -0.00001 -0.00001 2.01463 A17 1.86832 0.00000 0.00000 0.00036 0.00036 1.86868 A18 2.33895 0.00002 0.00000 0.00006 0.00006 2.33901 A19 1.83655 0.00002 0.00000 0.00012 0.00011 1.83666 A20 1.96886 0.00000 0.00000 0.00019 0.00019 1.96905 A21 1.94215 0.00000 0.00000 -0.00026 -0.00026 1.94189 A22 1.92018 -0.00001 0.00000 0.00011 0.00011 1.92030 A23 1.93671 -0.00001 0.00000 -0.00011 -0.00011 1.93660 A24 1.86087 0.00000 0.00000 -0.00006 -0.00006 1.86081 A25 2.00227 0.00002 0.00000 0.00035 0.00035 2.00262 A26 1.90081 0.00000 0.00000 -0.00014 -0.00014 1.90067 A27 1.89620 -0.00001 0.00000 -0.00007 -0.00007 1.89612 A28 1.90579 0.00000 0.00000 -0.00007 -0.00007 1.90572 A29 1.89139 0.00000 0.00000 -0.00003 -0.00003 1.89137 A30 1.86237 0.00000 0.00000 -0.00006 -0.00006 1.86230 A31 1.93800 0.00000 0.00000 0.00000 0.00000 1.93800 A32 1.91905 0.00000 0.00000 0.00017 0.00017 1.91922 A33 1.91393 0.00000 0.00000 -0.00018 -0.00018 1.91375 A34 1.92343 0.00000 0.00000 0.00010 0.00010 1.92353 A35 1.91202 0.00000 0.00000 -0.00002 -0.00002 1.91200 A36 1.85564 0.00000 0.00000 -0.00007 -0.00007 1.85556 A37 1.94657 0.00002 0.00000 0.00049 0.00049 1.94706 A38 1.92241 0.00001 0.00000 -0.00027 -0.00027 1.92215 A39 1.91961 -0.00002 0.00000 0.00016 0.00016 1.91978 A40 1.91451 -0.00001 0.00000 -0.00052 -0.00052 1.91399 A41 1.90929 0.00000 0.00000 0.00015 0.00015 1.90944 A42 1.84890 0.00000 0.00000 -0.00005 -0.00005 1.84886 A43 2.22756 0.00006 0.00000 0.00048 0.00048 2.22804 A44 1.88564 -0.00002 0.00000 -0.00023 -0.00023 1.88542 A45 2.16163 -0.00004 0.00000 -0.00032 -0.00033 2.16130 A46 2.10333 0.00002 0.00000 0.00013 0.00013 2.10345 A47 2.15008 -0.00001 0.00000 -0.00075 -0.00075 2.14933 A48 2.01100 -0.00001 0.00000 0.00043 0.00043 2.01143 A49 1.96570 -0.00001 0.00000 -0.00059 -0.00059 1.96510 A50 1.91151 0.00000 0.00000 0.00006 0.00006 1.91157 A51 1.90795 0.00000 0.00000 0.00018 0.00018 1.90812 A52 1.91432 -0.00001 0.00000 0.00043 0.00043 1.91475 A53 1.91621 0.00001 0.00000 -0.00011 -0.00011 1.91609 A54 1.84421 0.00000 0.00000 0.00009 0.00009 1.84429 A55 1.93968 -0.00001 0.00000 -0.00030 -0.00030 1.93937 A56 1.91059 0.00001 0.00000 -0.00014 -0.00014 1.91045 A57 1.92329 0.00000 0.00000 0.00026 0.00027 1.92355 A58 1.91270 0.00001 0.00000 -0.00019 -0.00019 1.91251 A59 1.91900 0.00000 0.00000 0.00033 0.00033 1.91933 A60 1.85676 0.00000 0.00000 0.00004 0.00004 1.85680 D1 -0.30548 0.00000 0.00000 0.00290 0.00290 -0.30258 D2 1.79367 0.00001 0.00000 0.00317 0.00317 1.79684 D3 -2.44978 0.00000 0.00000 0.00325 0.00325 -2.44654 D4 1.81244 0.00000 0.00000 0.00325 0.00325 1.81569 D5 -2.37160 0.00001 0.00000 0.00352 0.00352 -2.36808 D6 -0.33187 0.00001 0.00000 0.00360 0.00360 -0.32827 D7 -2.45028 0.00000 0.00000 0.00317 0.00317 -2.44711 D8 -0.35113 0.00001 0.00000 0.00344 0.00344 -0.34769 D9 1.68859 0.00001 0.00000 0.00352 0.00352 1.69211 D10 0.92151 -0.00001 0.00000 -0.00172 -0.00172 0.91979 D11 3.06309 0.00000 0.00000 -0.00168 -0.00168 3.06141 D12 -1.19787 -0.00001 0.00000 -0.00187 -0.00187 -1.19974 D13 -1.19246 -0.00001 0.00000 -0.00202 -0.00202 -1.19448 D14 0.94912 0.00000 0.00000 -0.00198 -0.00198 0.94714 D15 2.97135 -0.00001 0.00000 -0.00217 -0.00217 2.96918 D16 3.06852 -0.00001 0.00000 -0.00193 -0.00193 3.06660 D17 -1.07308 0.00000 0.00000 -0.00189 -0.00189 -1.07497 D18 0.94914 -0.00001 0.00000 -0.00208 -0.00208 0.94707 D19 -0.72883 0.00000 0.00000 -0.00247 -0.00247 -0.73130 D20 1.82187 -0.00002 0.00000 -0.00374 -0.00374 1.81814 D21 -2.82597 0.00000 0.00000 -0.00259 -0.00259 -2.82856 D22 -0.27526 -0.00002 0.00000 -0.00385 -0.00385 -0.27912 D23 1.36645 0.00000 0.00000 -0.00284 -0.00284 1.36360 D24 -2.36603 -0.00002 0.00000 -0.00411 -0.00411 -2.37014 D25 1.37080 -0.00003 0.00000 0.00047 0.00047 1.37127 D26 -1.45488 -0.00002 0.00000 -0.00053 -0.00053 -1.45541 D27 -1.15357 -0.00001 0.00000 0.00182 0.00182 -1.15175 D28 2.30394 0.00000 0.00000 0.00082 0.00082 2.30476 D29 -0.66824 0.00002 0.00000 0.00111 0.00111 -0.66713 D30 1.42537 0.00002 0.00000 0.00143 0.00143 1.42680 D31 -2.76719 0.00002 0.00000 0.00130 0.00130 -2.76588 D32 2.04760 0.00000 0.00000 0.00252 0.00252 2.05012 D33 -2.14197 0.00000 0.00000 0.00284 0.00284 -2.13913 D34 -0.05135 0.00000 0.00000 0.00272 0.00272 -0.04863 D35 2.61785 -0.00003 0.00000 -0.00063 -0.00063 2.61722 D36 -0.38809 -0.00003 0.00000 -0.00003 -0.00003 -0.38812 D37 -0.12297 0.00000 0.00000 -0.00190 -0.00190 -0.12487 D38 -3.12891 0.00000 0.00000 -0.00130 -0.00130 -3.13021 D39 -0.39985 0.00000 0.00000 -0.00037 -0.00037 -0.40022 D40 -2.53874 -0.00001 0.00000 -0.00038 -0.00038 -2.53912 D41 1.72215 0.00000 0.00000 -0.00025 -0.00025 1.72190 D42 -2.52540 -0.00001 0.00000 -0.00073 -0.00073 -2.52614 D43 1.61889 -0.00001 0.00000 -0.00074 -0.00074 1.61815 D44 -0.40340 -0.00001 0.00000 -0.00061 -0.00061 -0.40401 D45 1.70268 0.00000 0.00000 -0.00067 -0.00067 1.70201 D46 -0.43621 0.00000 0.00000 -0.00068 -0.00068 -0.43688 D47 -2.45850 0.00000 0.00000 -0.00055 -0.00055 -2.45905 D48 0.69743 0.00000 0.00000 -0.00284 -0.00284 0.69459 D49 2.82754 0.00000 0.00000 -0.00335 -0.00335 2.82419 D50 -1.42413 0.00000 0.00000 -0.00346 -0.00346 -1.42759 D51 2.83074 0.00000 0.00000 -0.00259 -0.00259 2.82814 D52 -1.32233 0.00001 0.00000 -0.00311 -0.00311 -1.32544 D53 0.70918 0.00001 0.00000 -0.00322 -0.00322 0.70596 D54 -1.41806 0.00000 0.00000 -0.00269 -0.00269 -1.42075 D55 0.71205 0.00001 0.00000 -0.00320 -0.00320 0.70885 D56 2.74356 0.00001 0.00000 -0.00332 -0.00332 2.74025 D57 -1.09293 -0.00001 0.00000 -0.00043 -0.00043 -1.09336 D58 1.02228 -0.00001 0.00000 -0.00095 -0.00095 1.02133 D59 3.05852 0.00000 0.00000 -0.00083 -0.00083 3.05769 D60 3.05949 -0.00002 0.00000 -0.00072 -0.00072 3.05877 D61 -1.10849 -0.00001 0.00000 -0.00124 -0.00124 -1.10973 D62 0.92776 -0.00001 0.00000 -0.00112 -0.00112 0.92664 D63 1.02369 -0.00001 0.00000 -0.00067 -0.00067 1.02301 D64 3.13889 -0.00001 0.00000 -0.00120 -0.00120 3.13770 D65 -1.10805 0.00000 0.00000 -0.00107 -0.00107 -1.10912 D66 -2.96160 0.00001 0.00000 0.00396 0.00397 -2.95764 D67 0.02453 0.00002 0.00000 0.00330 0.00330 0.02783 D68 1.18692 0.00000 0.00000 0.00433 0.00433 1.19125 D69 -2.11014 0.00000 0.00000 0.00367 0.00367 -2.10647 D70 -0.83407 0.00000 0.00000 0.00460 0.00460 -0.82948 D71 2.15206 0.00001 0.00000 0.00393 0.00393 2.15599 D72 2.62310 -0.00001 0.00000 -0.00081 -0.00081 2.62229 D73 -0.73554 -0.00004 0.00000 -0.00185 -0.00185 -0.73739 D74 -0.38917 -0.00002 0.00000 -0.00032 -0.00032 -0.38949 D75 2.53538 -0.00005 0.00000 -0.00136 -0.00136 2.53402 D76 -0.01660 0.00001 0.00000 -0.00305 -0.00305 -0.01965 D77 2.11861 0.00000 0.00000 -0.00287 -0.00287 2.11574 D78 -2.15166 0.00000 0.00000 -0.00263 -0.00263 -2.15430 D79 -2.95765 0.00003 0.00000 -0.00195 -0.00195 -2.95960 D80 -0.82244 0.00002 0.00000 -0.00176 -0.00176 -0.82421 D81 1.19047 0.00002 0.00000 -0.00153 -0.00153 1.18894 D82 0.73181 0.00001 0.00000 0.00343 0.00343 0.73524 D83 -1.38216 0.00000 0.00000 0.00393 0.00393 -1.37823 D84 2.86604 0.00000 0.00000 0.00379 0.00379 2.86983 D85 -1.40181 0.00001 0.00000 0.00345 0.00345 -1.39836 D86 2.76741 0.00001 0.00000 0.00395 0.00395 2.77136 D87 0.73241 0.00001 0.00000 0.00381 0.00381 0.73623 D88 2.86222 0.00001 0.00000 0.00317 0.00317 2.86538 D89 0.74825 0.00001 0.00000 0.00366 0.00366 0.75191 D90 -1.28674 0.00000 0.00000 0.00353 0.00353 -1.28322 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009068 0.001800 NO RMS Displacement 0.002445 0.001200 NO Predicted change in Energy=-4.754098D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356863 -0.314335 -1.111375 2 6 0 -1.646144 -1.410528 -0.248352 3 6 0 -1.273121 -0.744627 1.039041 4 6 0 -0.754398 0.573784 0.819317 5 6 0 -1.769238 1.621312 0.556602 6 6 0 -2.854207 0.928821 -0.329768 7 1 0 -1.644418 0.023671 -1.886970 8 1 0 -2.322561 -2.263732 -0.068049 9 1 0 -2.229832 2.013204 1.481316 10 1 0 -3.259630 1.663138 -1.046690 11 6 0 2.798947 0.687536 -0.664221 12 6 0 1.428246 1.318091 -0.363750 13 6 0 0.597212 0.435046 0.508361 14 6 0 1.035007 -0.798211 1.014988 15 6 0 2.143790 -1.545572 0.342747 16 6 0 2.669019 -0.823112 -0.910131 17 1 0 3.256033 1.179065 -1.541549 18 1 0 1.560811 2.304993 0.123066 19 1 0 2.975492 -1.701148 1.061465 20 1 0 1.979061 -1.000870 -1.757500 21 1 0 -0.781636 -1.810260 -0.806838 22 1 0 -3.212213 -0.769088 -1.639087 23 1 0 -3.693913 0.623923 0.321930 24 1 0 -1.325322 2.486785 0.033570 25 1 0 0.885922 1.516237 -1.311156 26 1 0 3.485490 0.866822 0.185488 27 1 0 3.644652 -1.246485 -1.208559 28 1 0 1.789504 -2.561251 0.069860 29 1 0 0.751392 -1.172286 1.994265 30 1 0 -1.876408 -0.970816 1.906102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565749 0.000000 3 C 2.446209 1.496647 0.000000 4 C 2.661620 2.423350 1.433722 0.000000 5 C 2.621866 3.139293 2.465065 1.481970 0.000000 6 C 1.550386 2.634122 2.678414 2.419845 1.562804 7 H 1.106062 2.177613 3.047898 2.901509 2.922171 8 H 2.211301 1.103633 2.152824 3.361257 3.973653 9 H 3.486491 3.879998 2.952378 2.164967 1.104908 10 H 2.174758 3.562036 3.754174 3.308302 2.189421 11 C 5.271249 4.932915 4.640466 3.852282 4.819819 12 C 4.189368 4.112244 3.676957 2.591829 3.341092 13 C 3.451329 3.001900 2.274070 1.393840 2.647572 14 C 4.032411 3.026472 2.308875 2.263322 3.732023 15 C 4.887361 3.838129 3.577935 3.621917 5.038519 16 C 5.055576 4.404957 4.398398 4.081923 5.274907 17 H 5.824079 5.692951 5.556373 4.692932 5.463623 18 H 4.871642 4.922155 4.262671 2.973557 3.427039 19 H 5.922710 4.812443 4.355014 4.375617 5.814300 20 H 4.437234 3.948095 4.296858 4.073244 5.126466 21 H 2.193598 1.104113 2.187328 2.885964 3.822305 22 H 1.103134 2.190470 3.306515 3.726649 3.552076 23 H 2.173107 2.942375 2.871831 2.981721 2.180420 24 H 3.197069 3.920645 3.384630 2.145444 1.104386 25 H 3.729149 4.013335 3.911060 2.849172 3.247989 26 H 6.100006 5.631004 5.096048 4.297006 5.321574 27 H 6.074251 5.379723 5.430291 5.174678 6.375755 28 H 4.861718 3.637183 3.690407 4.106284 5.513202 29 H 4.476866 3.291545 2.279035 2.587792 4.027982 30 H 3.125216 2.210892 1.080238 2.196770 2.924340 6 7 8 9 10 6 C 0.000000 7 H 2.169738 0.000000 8 H 3.247081 3.000094 0.000000 9 H 2.201308 3.955541 4.549869 0.000000 10 H 1.103433 2.450068 4.154051 2.752062 0.000000 11 C 5.668176 4.656106 5.940980 5.625775 6.148531 12 C 4.300243 3.665650 5.194752 4.155597 4.749910 13 C 3.585885 3.306319 4.017551 3.380740 4.336084 14 C 4.462846 4.034374 3.820207 4.333669 5.362150 15 C 5.617373 4.667407 4.542334 5.752374 6.436094 16 C 5.823412 4.502999 5.263113 6.145117 6.430317 17 H 6.234266 5.046650 6.718986 6.318878 6.552334 18 H 4.646643 4.417938 5.999196 4.037197 5.001696 19 H 6.545049 5.745594 5.446253 6.408439 7.391853 20 H 5.396537 3.767765 4.790931 6.106501 5.919972 21 H 3.467811 2.296602 1.768020 4.685275 4.273462 22 H 2.173794 1.774231 2.343843 4.294547 2.503778 23 H 1.105793 3.072453 3.220441 2.327619 1.772481 24 H 2.212862 3.139623 4.855123 1.771549 2.363663 25 H 3.911105 2.993649 5.111540 4.213407 4.156576 26 H 6.360904 5.596601 6.602886 5.971455 6.902827 27 H 6.909370 5.481587 6.159804 7.236751 7.494078 28 H 5.822745 4.722587 4.125120 6.250833 6.677267 29 H 4.776623 4.715316 3.859220 4.392968 5.777139 30 H 3.092544 3.928133 2.401657 3.034754 4.191658 11 12 13 14 15 11 C 0.000000 12 C 1.538409 0.000000 13 C 2.507256 1.493642 0.000000 14 C 2.852836 2.556226 1.403302 0.000000 15 C 2.535742 3.035080 2.518368 1.496615 0.000000 16 C 1.536038 2.534325 2.808463 2.525213 1.538674 17 H 1.104642 2.178840 3.438754 3.921539 3.494468 18 H 2.183796 1.108395 2.138616 3.271372 3.900638 19 H 2.952114 3.679812 3.244297 2.140780 1.110175 20 H 2.172139 2.761072 3.017530 2.935813 2.175976 21 H 4.368055 3.855709 2.944889 2.764686 3.154319 22 H 6.261482 5.245633 4.535768 5.008377 5.763451 23 H 6.567630 5.214263 4.299324 4.986529 6.227834 24 H 4.553438 3.017590 2.851526 4.162395 5.328249 25 H 2.182873 1.109484 2.136111 3.284789 3.700311 26 H 1.107019 2.176593 2.938168 3.076569 2.764876 27 H 2.179899 3.493309 3.881011 3.457652 2.179126 28 H 3.480298 3.920182 3.254480 2.137953 1.109771 29 H 3.836531 3.495762 2.194356 1.085980 2.192174 30 H 5.587096 4.616500 3.170004 3.049625 4.351600 16 17 18 19 20 16 C 0.000000 17 H 2.179906 0.000000 18 H 3.475725 2.629151 0.000000 19 H 2.179923 3.892303 4.350986 0.000000 20 H 1.107102 2.535629 3.826251 3.070803 0.000000 21 H 3.590565 5.077267 4.825670 4.197437 3.029904 22 H 5.926482 6.755963 5.944486 6.815381 5.197795 23 H 6.640692 7.216820 5.520658 7.101678 6.256726 24 H 5.272643 5.017963 2.893238 6.090350 5.127438 25 H 2.968638 2.405035 1.770482 4.510787 2.780289 26 H 2.173220 1.769973 2.403460 2.760780 3.087524 27 H 1.104609 2.478952 4.327657 2.409877 1.770834 28 H 2.180609 4.328662 4.871906 1.769076 2.410387 29 H 3.497819 4.929916 4.030883 2.469095 3.951240 30 H 5.349196 6.546011 5.071945 4.978728 5.318602 21 22 23 24 25 21 H 0.000000 22 H 2.772072 0.000000 23 H 3.959889 2.453181 0.000000 24 H 4.412084 4.118112 3.027149 0.000000 25 H 3.755086 4.703717 4.943488 2.764028 0.000000 26 H 5.134185 7.131936 7.184807 5.078511 3.069110 27 H 4.480095 6.886934 7.726277 6.338835 3.905605 28 H 2.818395 5.581175 6.346395 5.931790 4.398815 29 H 3.256281 5.392029 5.077776 4.641753 4.262870 30 H 3.043557 3.793868 2.890695 3.970527 4.915959 26 27 28 29 30 26 H 0.000000 27 H 2.536685 0.000000 28 H 3.826412 2.608551 0.000000 29 H 3.860691 4.316775 2.590412 0.000000 30 H 5.923461 6.345015 4.397748 2.636986 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.248434 -0.479367 1.263186 2 6 0 1.435855 -1.561132 0.475107 3 6 0 1.208915 -0.992965 -0.890776 4 6 0 0.860532 0.396553 -0.832218 5 6 0 1.993153 1.328144 -0.618811 6 6 0 2.938522 0.600694 0.390866 7 1 0 1.554952 0.026688 1.960583 8 1 0 2.000338 -2.507777 0.418286 9 1 0 2.540165 1.558238 -1.550829 10 1 0 3.407012 1.349017 1.052755 11 6 0 -2.705833 1.118099 0.432886 12 6 0 -1.252268 1.533623 0.147946 13 6 0 -0.509446 0.464740 -0.584631 14 6 0 -1.084927 -0.749293 -0.989851 15 6 0 -2.310261 -1.274080 -0.309400 16 6 0 -2.787565 -0.362275 0.834414 17 1 0 -3.130397 1.753789 1.230306 18 1 0 -1.232340 2.472349 -0.441067 19 1 0 -3.124185 -1.397540 -1.054231 20 1 0 -2.163572 -0.535902 1.732278 21 1 0 0.503255 -1.786219 1.021603 22 1 0 3.013017 -0.981019 1.880165 23 1 0 3.757191 0.124176 -0.179653 24 1 0 1.646088 2.293499 -0.209783 25 1 0 -0.728921 1.760091 1.099668 26 1 0 -3.326144 1.292552 -0.467265 27 1 0 -3.822375 -0.624007 1.118712 28 1 0 -2.105408 -2.292035 0.082255 29 1 0 -0.812300 -1.257829 -1.909862 30 1 0 1.812962 -1.384510 -1.696215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7318940 0.6671679 0.5969004 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 416.5997464932 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000417 -0.000159 -0.000002 Ang= -0.05 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) = 0.903664202585E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006106 -0.000007576 -0.000007425 2 6 -0.000045072 0.000025110 -0.000001026 3 6 0.000057155 -0.000112604 -0.000010280 4 6 -0.000026059 0.000175675 0.000106393 5 6 -0.000017106 -0.000025870 -0.000060084 6 6 0.000001676 0.000000826 0.000009242 7 1 -0.000005648 -0.000003665 -0.000010486 8 1 0.000009249 -0.000010201 -0.000012672 9 1 0.000001579 0.000001063 -0.000001981 10 1 0.000002144 0.000004391 0.000004436 11 6 -0.000008902 0.000013592 0.000022683 12 6 0.000002646 0.000074757 0.000087201 13 6 0.000062337 0.000057282 -0.000199914 14 6 -0.000063807 -0.000129605 0.000082811 15 6 -0.000050415 -0.000035112 -0.000005010 16 6 -0.000004313 -0.000000087 -0.000027468 17 1 0.000000135 0.000012283 0.000008148 18 1 -0.000004180 0.000015313 -0.000024698 19 1 0.000005247 0.000008210 -0.000006277 20 1 0.000000998 -0.000006220 -0.000008386 21 1 0.000011834 0.000012570 0.000008330 22 1 -0.000002977 -0.000000507 0.000004280 23 1 0.000001656 -0.000004386 -0.000002937 24 1 -0.000007568 0.000002277 -0.000008005 25 1 0.000008676 -0.000028233 -0.000010573 26 1 -0.000003728 -0.000012272 0.000003793 27 1 0.000003540 -0.000000586 0.000005866 28 1 -0.000000495 -0.000006520 0.000012880 29 1 0.000071794 -0.000024662 0.000033159 30 1 0.000005708 0.000004757 0.000007997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199914 RMS 0.000043542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161403 RMS 0.000024136 Search for a saddle point. Step number 34 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03915 0.00120 0.00217 0.00297 0.00630 Eigenvalues --- 0.01028 0.01130 0.01806 0.01855 0.02540 Eigenvalues --- 0.02975 0.03066 0.03069 0.03155 0.03165 Eigenvalues --- 0.03264 0.03347 0.03388 0.03416 0.03493 Eigenvalues --- 0.03710 0.04025 0.04076 0.04564 0.04687 Eigenvalues --- 0.04853 0.05878 0.06048 0.06599 0.06635 Eigenvalues --- 0.06762 0.06816 0.06864 0.07232 0.07311 Eigenvalues --- 0.07389 0.07468 0.07603 0.08424 0.08738 Eigenvalues --- 0.08923 0.09555 0.09585 0.09673 0.09945 Eigenvalues --- 0.12419 0.13392 0.14206 0.15260 0.16342 Eigenvalues --- 0.16804 0.20409 0.22478 0.23937 0.24515 Eigenvalues --- 0.24747 0.24853 0.25163 0.25303 0.25400 Eigenvalues --- 0.25404 0.25437 0.25441 0.25463 0.25473 Eigenvalues --- 0.26118 0.26547 0.27050 0.27165 0.27466 Eigenvalues --- 0.27699 0.31300 0.31421 0.34314 0.34489 Eigenvalues --- 0.34526 0.34983 0.38247 0.39488 0.43149 Eigenvalues --- 0.43678 0.49718 0.54336 0.64287 Eigenvectors required to have negative eigenvalues: D73 D26 A17 D66 D37 1 0.28439 0.27097 0.25873 -0.25416 0.25022 D70 D68 A44 D23 D19 1 -0.25002 -0.24895 0.21790 -0.18374 -0.17460 RFO step: Lambda0=3.375979175D-07 Lambda=-8.52497525D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106847 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95884 0.00000 0.00000 0.00000 0.00000 2.95884 R2 2.92981 0.00001 0.00000 -0.00001 -0.00001 2.92979 R3 2.09015 0.00000 0.00000 0.00000 0.00000 2.09016 R4 2.08462 0.00000 0.00000 0.00000 0.00000 2.08462 R5 2.82825 0.00000 0.00000 -0.00007 -0.00007 2.82819 R6 2.08556 0.00000 0.00000 -0.00002 -0.00002 2.08555 R7 2.08647 0.00000 0.00000 0.00002 0.00002 2.08649 R8 2.70934 0.00006 0.00000 0.00002 0.00002 2.70936 R9 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R10 2.80052 0.00001 0.00000 0.00000 0.00000 2.80052 R11 2.63398 0.00003 0.00000 0.00033 0.00033 2.63431 R12 2.95327 0.00001 0.00000 -0.00003 -0.00003 2.95324 R13 2.08797 0.00000 0.00000 0.00001 0.00001 2.08799 R14 2.08699 0.00000 0.00000 0.00001 0.00001 2.08700 R15 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 R16 2.08965 0.00000 0.00000 0.00001 0.00001 2.08965 R17 2.90717 -0.00001 0.00000 -0.00004 -0.00004 2.90713 R18 2.90269 0.00004 0.00000 0.00013 0.00013 2.90282 R19 2.08747 0.00000 0.00000 0.00002 0.00002 2.08749 R20 2.09196 0.00000 0.00000 -0.00003 -0.00003 2.09193 R21 2.82257 -0.00003 0.00000 -0.00017 -0.00017 2.82240 R22 2.09456 0.00000 0.00000 -0.00003 -0.00003 2.09453 R23 2.09662 0.00000 0.00000 0.00002 0.00002 2.09664 R24 2.65186 0.00016 0.00000 0.00008 0.00008 2.65193 R25 2.82819 -0.00003 0.00000 -0.00003 -0.00003 2.82817 R26 2.05221 0.00002 0.00000 -0.00003 -0.00003 2.05217 R27 2.90767 0.00003 0.00000 0.00011 0.00011 2.90778 R28 2.09793 0.00000 0.00000 0.00001 0.00001 2.09794 R29 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 R30 2.09212 0.00001 0.00000 -0.00002 -0.00002 2.09210 R31 2.08741 0.00000 0.00000 0.00003 0.00003 2.08744 A1 2.01430 0.00000 0.00000 -0.00003 -0.00003 2.01427 A2 1.88396 0.00000 0.00000 0.00002 0.00002 1.88399 A3 1.90395 0.00000 0.00000 0.00001 0.00001 1.90395 A4 1.89136 -0.00001 0.00000 0.00000 0.00000 1.89137 A5 1.89967 0.00001 0.00000 0.00003 0.00003 1.89970 A6 1.86500 0.00000 0.00000 -0.00003 -0.00003 1.86497 A7 1.85018 0.00001 0.00000 0.00001 0.00001 1.85019 A8 1.93167 0.00000 0.00000 0.00004 0.00004 1.93171 A9 1.90718 0.00000 0.00000 -0.00005 -0.00005 1.90713 A10 1.93499 0.00000 0.00000 0.00012 0.00012 1.93511 A11 1.98344 -0.00001 0.00000 -0.00013 -0.00013 1.98331 A12 1.85735 0.00000 0.00000 0.00000 0.00000 1.85734 A13 1.94711 -0.00001 0.00000 0.00003 0.00003 1.94714 A14 2.04663 0.00000 0.00000 0.00000 0.00000 2.04663 A15 2.11486 0.00000 0.00000 -0.00010 -0.00010 2.11476 A16 2.01463 0.00001 0.00000 -0.00002 -0.00002 2.01461 A17 1.86868 -0.00012 0.00000 -0.00008 -0.00008 1.86860 A18 2.33901 0.00010 0.00000 0.00000 0.00000 2.33901 A19 1.83666 0.00000 0.00000 0.00016 0.00016 1.83683 A20 1.96905 -0.00001 0.00000 -0.00006 -0.00006 1.96898 A21 1.94189 0.00001 0.00000 0.00001 0.00001 1.94190 A22 1.92030 0.00000 0.00000 -0.00005 -0.00005 1.92024 A23 1.93660 -0.00001 0.00000 -0.00006 -0.00006 1.93654 A24 1.86081 0.00000 0.00000 0.00000 0.00000 1.86081 A25 2.00262 0.00000 0.00000 0.00003 0.00003 2.00265 A26 1.90067 0.00000 0.00000 0.00003 0.00003 1.90071 A27 1.89612 0.00000 0.00000 -0.00003 -0.00003 1.89609 A28 1.90572 -0.00001 0.00000 -0.00004 -0.00004 1.90569 A29 1.89137 0.00000 0.00000 -0.00001 -0.00001 1.89136 A30 1.86230 0.00000 0.00000 0.00001 0.00001 1.86231 A31 1.93800 0.00001 0.00000 0.00012 0.00012 1.93811 A32 1.91922 -0.00002 0.00000 -0.00015 -0.00015 1.91907 A33 1.91375 0.00001 0.00000 0.00010 0.00010 1.91385 A34 1.92353 0.00000 0.00000 -0.00009 -0.00009 1.92344 A35 1.91200 -0.00001 0.00000 -0.00001 -0.00001 1.91198 A36 1.85556 0.00000 0.00000 0.00003 0.00003 1.85559 A37 1.94706 -0.00004 0.00000 -0.00030 -0.00030 1.94676 A38 1.92215 0.00002 0.00000 0.00015 0.00015 1.92230 A39 1.91978 -0.00001 0.00000 -0.00015 -0.00015 1.91963 A40 1.91399 0.00002 0.00000 0.00026 0.00026 1.91425 A41 1.90944 0.00001 0.00000 0.00002 0.00002 1.90946 A42 1.84886 0.00000 0.00000 0.00003 0.00003 1.84889 A43 2.22804 0.00005 0.00000 -0.00023 -0.00023 2.22781 A44 1.88542 -0.00009 0.00000 0.00002 0.00002 1.88543 A45 2.16130 0.00004 0.00000 0.00030 0.00030 2.16160 A46 2.10345 -0.00005 0.00000 -0.00020 -0.00020 2.10325 A47 2.14933 0.00008 0.00000 0.00069 0.00069 2.15002 A48 2.01143 -0.00004 0.00000 -0.00039 -0.00039 2.01104 A49 1.96510 0.00000 0.00000 0.00020 0.00020 1.96530 A50 1.91157 0.00000 0.00000 0.00005 0.00005 1.91162 A51 1.90812 0.00000 0.00000 -0.00012 -0.00012 1.90801 A52 1.91475 -0.00002 0.00000 -0.00030 -0.00030 1.91445 A53 1.91609 0.00002 0.00000 0.00019 0.00019 1.91628 A54 1.84429 0.00000 0.00000 -0.00004 -0.00004 1.84426 A55 1.93937 0.00001 0.00000 0.00017 0.00017 1.93954 A56 1.91045 -0.00001 0.00000 0.00010 0.00010 1.91055 A57 1.92355 0.00000 0.00000 -0.00017 -0.00017 1.92338 A58 1.91251 0.00001 0.00000 0.00012 0.00012 1.91263 A59 1.91933 -0.00002 0.00000 -0.00020 -0.00020 1.91913 A60 1.85680 0.00000 0.00000 -0.00002 -0.00002 1.85678 D1 -0.30258 0.00001 0.00000 0.00088 0.00088 -0.30169 D2 1.79684 0.00002 0.00000 0.00106 0.00106 1.79790 D3 -2.44654 0.00001 0.00000 0.00106 0.00106 -2.44548 D4 1.81569 0.00001 0.00000 0.00088 0.00088 1.81657 D5 -2.36808 0.00001 0.00000 0.00106 0.00106 -2.36702 D6 -0.32827 0.00001 0.00000 0.00106 0.00106 -0.32722 D7 -2.44711 0.00000 0.00000 0.00086 0.00086 -2.44625 D8 -0.34769 0.00001 0.00000 0.00104 0.00104 -0.34665 D9 1.69211 0.00001 0.00000 0.00103 0.00103 1.69315 D10 0.91979 0.00000 0.00000 -0.00020 -0.00020 0.91959 D11 3.06141 0.00000 0.00000 -0.00020 -0.00020 3.06121 D12 -1.19974 0.00000 0.00000 -0.00019 -0.00019 -1.19993 D13 -1.19448 0.00000 0.00000 -0.00021 -0.00021 -1.19469 D14 0.94714 0.00000 0.00000 -0.00021 -0.00021 0.94693 D15 2.96918 0.00000 0.00000 -0.00020 -0.00020 2.96898 D16 3.06660 0.00001 0.00000 -0.00020 -0.00020 3.06640 D17 -1.07497 0.00000 0.00000 -0.00020 -0.00020 -1.07517 D18 0.94707 0.00000 0.00000 -0.00018 -0.00018 0.94689 D19 -0.73130 0.00001 0.00000 -0.00084 -0.00084 -0.73214 D20 1.81814 -0.00001 0.00000 -0.00096 -0.00096 1.81718 D21 -2.82856 0.00000 0.00000 -0.00096 -0.00096 -2.82952 D22 -0.27912 -0.00001 0.00000 -0.00109 -0.00109 -0.28020 D23 1.36360 0.00001 0.00000 -0.00096 -0.00096 1.36264 D24 -2.37014 -0.00001 0.00000 -0.00108 -0.00108 -2.37123 D25 1.37127 -0.00003 0.00000 -0.00021 -0.00021 1.37107 D26 -1.45541 -0.00004 0.00000 0.00007 0.00007 -1.45534 D27 -1.15175 -0.00001 0.00000 -0.00012 -0.00012 -1.15186 D28 2.30476 -0.00002 0.00000 0.00015 0.00015 2.30491 D29 -0.66713 0.00002 0.00000 0.00094 0.00094 -0.66620 D30 1.42680 0.00002 0.00000 0.00094 0.00094 1.42774 D31 -2.76588 0.00002 0.00000 0.00090 0.00090 -2.76498 D32 2.05012 -0.00002 0.00000 0.00055 0.00055 2.05067 D33 -2.13913 -0.00002 0.00000 0.00056 0.00056 -2.13858 D34 -0.04863 -0.00002 0.00000 0.00052 0.00052 -0.04812 D35 2.61722 0.00002 0.00000 0.00059 0.00059 2.61781 D36 -0.38812 0.00001 0.00000 -0.00010 -0.00010 -0.38822 D37 -0.12487 0.00004 0.00000 0.00094 0.00094 -0.12393 D38 -3.13021 0.00003 0.00000 0.00026 0.00026 -3.12996 D39 -0.40022 -0.00001 0.00000 -0.00070 -0.00070 -0.40093 D40 -2.53912 -0.00001 0.00000 -0.00074 -0.00074 -2.53986 D41 1.72190 -0.00001 0.00000 -0.00073 -0.00073 1.72117 D42 -2.52614 -0.00001 0.00000 -0.00069 -0.00069 -2.52683 D43 1.61815 0.00000 0.00000 -0.00073 -0.00073 1.61742 D44 -0.40401 0.00000 0.00000 -0.00072 -0.00072 -0.40473 D45 1.70201 0.00000 0.00000 -0.00063 -0.00063 1.70139 D46 -0.43688 0.00000 0.00000 -0.00067 -0.00067 -0.43755 D47 -2.45905 0.00000 0.00000 -0.00065 -0.00065 -2.45970 D48 0.69459 0.00000 0.00000 0.00062 0.00062 0.69521 D49 2.82419 0.00002 0.00000 0.00085 0.00085 2.82505 D50 -1.42759 0.00002 0.00000 0.00090 0.00090 -1.42670 D51 2.82814 0.00000 0.00000 0.00049 0.00049 2.82863 D52 -1.32544 0.00001 0.00000 0.00072 0.00072 -1.32472 D53 0.70596 0.00001 0.00000 0.00076 0.00076 0.70672 D54 -1.42075 0.00000 0.00000 0.00050 0.00050 -1.42025 D55 0.70885 0.00001 0.00000 0.00073 0.00073 0.70958 D56 2.74025 0.00001 0.00000 0.00077 0.00077 2.74102 D57 -1.09336 -0.00002 0.00000 0.00030 0.00030 -1.09306 D58 1.02133 -0.00001 0.00000 0.00062 0.00062 1.02194 D59 3.05769 -0.00001 0.00000 0.00055 0.00055 3.05825 D60 3.05877 -0.00001 0.00000 0.00047 0.00047 3.05924 D61 -1.10973 0.00000 0.00000 0.00079 0.00079 -1.10894 D62 0.92664 0.00000 0.00000 0.00073 0.00073 0.92737 D63 1.02301 -0.00001 0.00000 0.00049 0.00049 1.02350 D64 3.13770 0.00000 0.00000 0.00081 0.00081 3.13851 D65 -1.10912 0.00000 0.00000 0.00075 0.00075 -1.10838 D66 -2.95764 0.00001 0.00000 -0.00127 -0.00127 -2.95890 D67 0.02783 0.00001 0.00000 -0.00051 -0.00051 0.02732 D68 1.19125 0.00000 0.00000 -0.00144 -0.00144 1.18981 D69 -2.10647 0.00000 0.00000 -0.00068 -0.00068 -2.10715 D70 -0.82948 -0.00002 0.00000 -0.00163 -0.00163 -0.83111 D71 2.15599 -0.00002 0.00000 -0.00088 -0.00088 2.15511 D72 2.62229 -0.00001 0.00000 0.00003 0.00003 2.62232 D73 -0.73739 -0.00004 0.00000 0.00054 0.00054 -0.73685 D74 -0.38949 -0.00002 0.00000 -0.00057 -0.00057 -0.39006 D75 2.53402 -0.00005 0.00000 -0.00007 -0.00007 2.53395 D76 -0.01965 0.00001 0.00000 0.00145 0.00145 -0.01821 D77 2.11574 -0.00001 0.00000 0.00123 0.00123 2.11697 D78 -2.15430 -0.00001 0.00000 0.00115 0.00115 -2.15314 D79 -2.95960 0.00002 0.00000 0.00085 0.00085 -2.95875 D80 -0.82421 0.00000 0.00000 0.00064 0.00064 -0.82357 D81 1.18894 0.00000 0.00000 0.00056 0.00056 1.18950 D82 0.73524 -0.00001 0.00000 -0.00141 -0.00141 0.73383 D83 -1.37823 -0.00002 0.00000 -0.00172 -0.00172 -1.37995 D84 2.86983 -0.00001 0.00000 -0.00165 -0.00165 2.86817 D85 -1.39836 0.00000 0.00000 -0.00139 -0.00139 -1.39975 D86 2.77136 0.00000 0.00000 -0.00171 -0.00171 2.76965 D87 0.73623 0.00000 0.00000 -0.00164 -0.00164 0.73459 D88 2.86538 0.00000 0.00000 -0.00129 -0.00129 2.86410 D89 0.75191 0.00000 0.00000 -0.00160 -0.00160 0.75031 D90 -1.28322 0.00000 0.00000 -0.00153 -0.00153 -1.28475 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004840 0.001800 NO RMS Displacement 0.001069 0.001200 YES Predicted change in Energy=-2.574540D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358189 -0.314583 -1.110964 2 6 0 -1.646442 -1.410404 -0.248313 3 6 0 -1.273199 -0.744371 1.038907 4 6 0 -0.754284 0.573939 0.818969 5 6 0 -1.768993 1.621516 0.555940 6 6 0 -2.854767 0.928790 -0.329230 7 1 0 -1.646632 0.023217 -1.887466 8 1 0 -2.322188 -2.264094 -0.067854 9 1 0 -2.228920 2.014275 1.480627 10 1 0 -3.260852 1.662946 -1.045941 11 6 0 2.799461 0.687864 -0.663342 12 6 0 1.428385 1.318085 -0.363989 13 6 0 0.597417 0.434813 0.507801 14 6 0 1.035047 -0.798463 1.014639 15 6 0 2.143608 -1.545957 0.342209 16 6 0 2.670210 -0.822826 -0.909775 17 1 0 3.257076 1.179702 -1.540235 18 1 0 1.560153 2.305289 0.122392 19 1 0 2.974965 -1.702697 1.061085 20 1 0 1.981622 -1.000659 -1.758230 21 1 0 -0.781865 -1.809468 -0.807190 22 1 0 -3.214061 -0.769598 -1.637600 23 1 0 -3.693859 0.624052 0.323338 24 1 0 -1.325139 2.486451 0.031956 25 1 0 0.886638 1.515450 -1.311901 26 1 0 3.485298 0.867124 0.186923 27 1 0 3.646468 -1.245766 -1.206832 28 1 0 1.788692 -2.561181 0.068452 29 1 0 0.751531 -1.173101 1.993711 30 1 0 -1.876505 -0.970237 1.906039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565751 0.000000 3 C 2.446195 1.496612 0.000000 4 C 2.662072 2.423356 1.433732 0.000000 5 C 2.621870 3.139169 2.465054 1.481970 0.000000 6 C 1.550379 2.634089 2.678176 2.419981 1.562787 7 H 1.106063 2.177634 3.048328 2.902477 2.922288 8 H 2.211328 1.103624 2.152872 3.361430 3.974055 9 H 3.486637 3.880327 2.952736 2.164927 1.104915 10 H 2.174776 3.562023 3.754003 3.308581 2.189380 11 C 5.273198 4.933663 4.640637 3.852185 4.819661 12 C 4.190670 4.112492 3.677010 2.591754 3.340893 13 C 3.452188 3.001905 2.274149 1.394015 2.647730 14 C 4.033160 3.026533 2.309007 2.263510 3.732203 15 C 4.888166 3.838173 3.578058 3.622021 5.038553 16 C 5.058022 4.406389 4.399318 4.082483 5.275382 17 H 5.826522 5.694050 5.556746 4.692953 5.463563 18 H 4.872196 4.921996 4.262430 2.973114 3.426181 19 H 5.923444 4.812210 4.354972 4.375956 5.814697 20 H 4.441128 3.951024 4.299247 4.075107 5.128187 21 H 2.193572 1.104124 2.187217 2.885444 3.821544 22 H 1.103132 2.190475 3.306248 3.726973 3.552079 23 H 2.173079 2.942399 2.871275 2.981487 2.180401 24 H 3.196756 3.920110 3.384503 2.145453 1.104391 25 H 3.730723 4.013519 3.911264 2.849505 3.248455 26 H 6.101416 5.631280 5.095693 4.296452 5.320982 27 H 6.077186 5.381520 5.431193 5.175115 6.376196 28 H 4.861569 3.636588 3.690225 4.105969 5.512687 29 H 4.477323 3.291391 2.279252 2.588367 4.028661 30 H 3.124774 2.210861 1.080236 2.196720 2.924296 6 7 8 9 10 6 C 0.000000 7 H 2.169735 0.000000 8 H 3.247533 2.999859 0.000000 9 H 2.201260 3.955682 4.550927 0.000000 10 H 1.103433 2.450017 4.154442 2.751701 0.000000 11 C 5.669213 4.659182 5.941376 5.624997 6.150168 12 C 4.300947 3.667887 5.194854 4.154897 4.751098 13 C 3.586392 3.307941 4.017408 3.380721 4.336896 14 C 4.463187 4.035935 3.819803 4.333834 5.362767 15 C 5.617736 4.669012 4.541718 5.752413 6.436786 16 C 5.824995 4.506306 5.264041 6.145294 6.432348 17 H 6.235713 5.050187 6.719809 6.318091 6.554483 18 H 4.646529 4.419372 5.999002 4.035662 5.001969 19 H 6.545493 5.747338 5.445136 6.408769 7.392735 20 H 5.399581 3.772168 4.793373 6.108084 5.923317 21 H 3.467481 2.296421 1.768021 4.684986 4.273177 22 H 2.173809 1.774210 2.343727 4.294623 2.503901 23 H 1.105796 3.072425 3.221165 2.327678 1.772490 24 H 2.212810 3.139277 4.855075 1.771559 2.363685 25 H 3.912534 2.995912 5.111670 4.213519 4.158625 26 H 6.361340 5.599284 6.602752 5.970085 6.903899 27 H 6.911218 5.485479 6.161097 7.236745 7.496503 28 H 5.822350 4.722942 4.123855 6.250620 6.677052 29 H 4.776964 4.716556 3.858505 4.393827 5.777704 30 H 3.091881 3.928164 2.401865 3.035208 4.190973 11 12 13 14 15 11 C 0.000000 12 C 1.538389 0.000000 13 C 2.506912 1.493552 0.000000 14 C 2.852708 2.556385 1.403343 0.000000 15 C 2.535988 3.035292 2.518249 1.496602 0.000000 16 C 1.536105 2.534465 2.808496 2.525415 1.538731 17 H 1.104653 2.178719 3.438473 3.921470 3.494657 18 H 2.183879 1.108377 2.138710 3.271867 3.901389 19 H 2.952834 3.680744 3.244658 2.140813 1.110182 20 H 2.172268 2.761621 3.018526 2.936952 2.176105 21 H 4.368439 3.855285 2.944218 2.764482 3.154195 22 H 6.263850 5.247171 4.536597 5.009004 5.764286 23 H 6.568167 5.214545 4.299406 4.986381 6.227786 24 H 4.553095 3.017241 2.851643 4.162547 5.328112 25 H 2.182755 1.109495 2.136057 3.284662 3.699766 26 H 1.107004 2.176640 2.937637 3.076202 2.765358 27 H 2.179845 3.493366 3.880853 3.457532 2.179043 28 H 3.480441 3.919889 3.253943 2.137856 1.109769 29 H 3.836293 3.496125 2.194782 1.085964 2.191885 30 H 5.587099 4.616464 3.170098 3.049793 4.351819 16 17 18 19 20 16 C 0.000000 17 H 2.179910 0.000000 18 H 3.476017 2.628844 0.000000 19 H 2.179756 3.892901 4.352791 0.000000 20 H 1.107092 2.535405 3.826704 3.070525 0.000000 21 H 3.591770 5.077947 4.824976 4.197097 3.032410 22 H 5.929351 6.759058 5.945218 6.815982 5.202217 23 H 6.641943 7.217836 5.520106 7.101497 6.259689 24 H 5.272664 5.017576 2.892387 6.090892 5.128291 25 H 2.968226 2.404962 1.770498 4.510947 2.780108 26 H 2.173257 1.769990 2.403886 2.761988 3.087600 27 H 1.104626 2.479047 4.327763 2.408972 1.770827 28 H 2.180798 4.328768 4.872131 1.769056 2.410232 29 H 3.497750 4.929728 4.031737 2.468588 3.952205 30 H 5.350061 6.546197 5.071595 4.978675 5.320990 21 22 23 24 25 21 H 0.000000 22 H 2.772451 0.000000 23 H 3.959776 2.453109 0.000000 24 H 4.410696 4.117924 3.027255 0.000000 25 H 3.754160 4.705662 4.944649 2.764191 0.000000 26 H 5.134305 7.133663 7.184566 5.078045 3.069175 27 H 4.481920 6.890511 7.727745 6.338841 3.905382 28 H 2.817727 5.581032 6.345790 5.930924 4.397499 29 H 3.255966 5.392138 5.077539 4.642560 4.263055 30 H 3.043708 3.792979 2.889546 3.970502 4.916171 26 27 28 29 30 26 H 0.000000 27 H 2.536302 0.000000 28 H 3.826980 2.609213 0.000000 29 H 3.860114 4.316181 2.590192 0.000000 30 H 5.922852 6.345794 4.397897 2.637311 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.249836 -0.479804 1.262672 2 6 0 1.436324 -1.561004 0.474776 3 6 0 1.209059 -0.992513 -0.890879 4 6 0 0.860351 0.396916 -0.831921 5 6 0 1.992767 1.328675 -0.618158 6 6 0 2.939065 0.600720 0.390258 7 1 0 1.557160 0.025887 1.961136 8 1 0 2.000161 -2.508006 0.417668 9 1 0 2.539165 1.559872 -1.550271 10 1 0 3.408168 1.348736 1.052058 11 6 0 -2.706334 1.118100 0.432193 12 6 0 -1.252537 1.533522 0.148394 13 6 0 -0.509772 0.464609 -0.584013 14 6 0 -1.085002 -0.749484 -0.989550 15 6 0 -2.310062 -1.274597 -0.308888 16 6 0 -2.788619 -0.362228 0.834030 17 1 0 -3.131376 1.753983 1.229218 18 1 0 -1.231907 2.472563 -0.440058 19 1 0 -3.123820 -1.399242 -1.053715 20 1 0 -2.165979 -0.535698 1.732852 21 1 0 0.503773 -1.785527 1.021611 22 1 0 3.015019 -0.981905 1.878537 23 1 0 3.757194 0.124485 -0.181275 24 1 0 1.645590 2.293513 -0.207992 25 1 0 -0.729858 1.759275 1.100666 26 1 0 -3.325985 1.292436 -0.468417 27 1 0 -3.823897 -0.623721 1.116908 28 1 0 -2.104458 -2.292122 0.083486 29 1 0 -0.812560 -1.258406 -1.909383 30 1 0 1.813163 -1.383600 -1.696497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7322052 0.6670117 0.5966949 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 416.5846948822 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 -0.000027 -0.000045 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) = 0.903661026275E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004879 0.000002131 -0.000002984 2 6 -0.000028861 0.000004360 -0.000011991 3 6 0.000040785 -0.000065539 0.000002539 4 6 0.000101214 0.000093826 0.000041804 5 6 -0.000018088 -0.000020342 -0.000029902 6 6 0.000003924 -0.000000993 0.000004455 7 1 -0.000005385 -0.000005134 -0.000007541 8 1 0.000006513 -0.000008030 -0.000010591 9 1 0.000000155 0.000005850 -0.000002314 10 1 0.000000424 0.000002665 0.000002231 11 6 0.000008691 -0.000007456 -0.000009295 12 6 0.000036616 0.000020473 0.000040790 13 6 -0.000123836 0.000029400 -0.000026504 14 6 -0.000057957 -0.000072486 -0.000009118 15 6 0.000005209 -0.000009793 -0.000021353 16 6 -0.000009565 0.000007348 -0.000006471 17 1 0.000012329 0.000006996 0.000010037 18 1 -0.000003898 0.000007858 -0.000015696 19 1 -0.000003166 0.000003390 0.000005745 20 1 -0.000003892 0.000003570 0.000005619 21 1 0.000009360 0.000007093 0.000003701 22 1 -0.000004709 0.000000457 0.000006657 23 1 -0.000000494 -0.000002554 -0.000002904 24 1 -0.000001390 -0.000000827 -0.000005040 25 1 -0.000000668 -0.000017649 -0.000007518 26 1 -0.000008319 -0.000012426 0.000009802 27 1 -0.000001094 -0.000000459 -0.000003755 28 1 0.000005821 -0.000000847 -0.000005225 29 1 0.000032422 0.000028839 0.000033980 30 1 0.000002981 0.000000277 0.000010841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123836 RMS 0.000026829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106840 RMS 0.000016794 Search for a saddle point. Step number 35 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03863 -0.00026 0.00141 0.00235 0.00622 Eigenvalues --- 0.01020 0.01142 0.01803 0.01884 0.02537 Eigenvalues --- 0.02972 0.03066 0.03069 0.03155 0.03165 Eigenvalues --- 0.03264 0.03341 0.03388 0.03414 0.03495 Eigenvalues --- 0.03712 0.03911 0.04071 0.04540 0.04640 Eigenvalues --- 0.04765 0.05878 0.06028 0.06582 0.06634 Eigenvalues --- 0.06764 0.06814 0.06865 0.07232 0.07311 Eigenvalues --- 0.07390 0.07468 0.07603 0.08425 0.08714 Eigenvalues --- 0.08915 0.09561 0.09583 0.09672 0.09931 Eigenvalues --- 0.12412 0.13399 0.14199 0.15264 0.16339 Eigenvalues --- 0.16805 0.20395 0.22306 0.23936 0.24516 Eigenvalues --- 0.24743 0.24853 0.25156 0.25298 0.25400 Eigenvalues --- 0.25404 0.25437 0.25441 0.25463 0.25471 Eigenvalues --- 0.26119 0.26544 0.27051 0.27164 0.27466 Eigenvalues --- 0.27696 0.31298 0.31421 0.34340 0.34490 Eigenvalues --- 0.34525 0.34982 0.38246 0.39487 0.43149 Eigenvalues --- 0.43687 0.49722 0.54338 0.64280 Eigenvectors required to have negative eigenvalues: D73 D26 A17 D37 D66 1 0.29027 0.28074 0.26244 0.24361 -0.23814 D68 D70 A44 D72 A18 1 -0.23215 -0.23086 0.22187 0.17498 -0.16631 RFO step: Lambda0=2.430745170D-07 Lambda=-2.60221548D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09258270 RMS(Int)= 0.00357005 Iteration 2 RMS(Cart)= 0.00475649 RMS(Int)= 0.00046599 Iteration 3 RMS(Cart)= 0.00000841 RMS(Int)= 0.00046594 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95884 0.00000 0.00000 0.00267 0.00252 2.96135 R2 2.92979 0.00001 0.00000 -0.00026 -0.00017 2.92963 R3 2.09016 0.00000 0.00000 -0.00173 -0.00173 2.08843 R4 2.08462 0.00000 0.00000 0.00117 0.00117 2.08579 R5 2.82819 0.00001 0.00000 -0.00251 -0.00270 2.82549 R6 2.08555 0.00000 0.00000 -0.00129 -0.00129 2.08425 R7 2.08649 0.00000 0.00000 0.00152 0.00152 2.08802 R8 2.70936 0.00004 0.00000 0.00318 0.00330 2.71266 R9 2.04135 0.00001 0.00000 -0.00075 -0.00075 2.04060 R10 2.80052 0.00001 0.00000 -0.00058 -0.00052 2.80000 R11 2.63431 -0.00011 0.00000 -0.01780 -0.01780 2.61650 R12 2.95324 0.00001 0.00000 -0.00352 -0.00344 2.94980 R13 2.08799 0.00000 0.00000 -0.00083 -0.00083 2.08716 R14 2.08700 0.00000 0.00000 0.00206 0.00206 2.08905 R15 2.08519 0.00000 0.00000 0.00066 0.00066 2.08585 R16 2.08965 0.00000 0.00000 0.00090 0.00090 2.09055 R17 2.90713 0.00001 0.00000 -0.00166 -0.00171 2.90543 R18 2.90282 0.00000 0.00000 -0.00502 -0.00485 2.89797 R19 2.08749 0.00000 0.00000 0.00007 0.00007 2.08756 R20 2.09193 0.00000 0.00000 0.00091 0.00091 2.09285 R21 2.82240 0.00001 0.00000 0.00334 0.00361 2.82601 R22 2.09453 0.00000 0.00000 -0.00025 -0.00025 2.09427 R23 2.09664 0.00000 0.00000 0.00027 0.00027 2.09692 R24 2.65193 0.00004 0.00000 -0.00082 -0.00057 2.65137 R25 2.82817 0.00001 0.00000 -0.00155 -0.00175 2.82642 R26 2.05217 0.00001 0.00000 0.00108 0.00108 2.05326 R27 2.90778 0.00000 0.00000 -0.00130 -0.00171 2.90607 R28 2.09794 0.00000 0.00000 -0.00163 -0.00163 2.09631 R29 2.09716 0.00000 0.00000 0.00356 0.00356 2.10072 R30 2.09210 0.00000 0.00000 -0.00076 -0.00076 2.09134 R31 2.08744 0.00000 0.00000 0.00146 0.00146 2.08891 A1 2.01427 0.00001 0.00000 0.00588 0.00492 2.01919 A2 1.88399 0.00000 0.00000 0.00123 0.00131 1.88530 A3 1.90395 -0.00001 0.00000 -0.00388 -0.00342 1.90053 A4 1.89137 -0.00001 0.00000 0.00380 0.00413 1.89549 A5 1.89970 0.00000 0.00000 -0.00722 -0.00700 1.89270 A6 1.86497 0.00000 0.00000 -0.00002 -0.00015 1.86481 A7 1.85019 0.00000 0.00000 -0.00434 -0.00572 1.84447 A8 1.93171 0.00000 0.00000 0.00297 0.00339 1.93510 A9 1.90713 0.00000 0.00000 -0.00250 -0.00215 1.90498 A10 1.93511 0.00000 0.00000 0.00957 0.01006 1.94517 A11 1.98331 0.00000 0.00000 -0.00551 -0.00521 1.97810 A12 1.85734 0.00000 0.00000 -0.00011 -0.00029 1.85706 A13 1.94714 -0.00001 0.00000 -0.00799 -0.00894 1.93820 A14 2.04663 0.00000 0.00000 0.00882 0.00906 2.05569 A15 2.11476 0.00000 0.00000 0.00535 0.00576 2.12053 A16 2.01461 0.00001 0.00000 0.00220 0.00177 2.01638 A17 1.86860 -0.00009 0.00000 -0.00260 -0.00234 1.86626 A18 2.33901 0.00008 0.00000 0.00354 0.00363 2.34264 A19 1.83683 -0.00001 0.00000 0.00421 0.00345 1.84028 A20 1.96898 0.00000 0.00000 0.00730 0.00746 1.97644 A21 1.94190 0.00001 0.00000 -0.01113 -0.01088 1.93102 A22 1.92024 0.00000 0.00000 0.00289 0.00306 1.92330 A23 1.93654 0.00000 0.00000 -0.00174 -0.00155 1.93500 A24 1.86081 0.00000 0.00000 -0.00146 -0.00154 1.85927 A25 2.00265 0.00000 0.00000 0.00641 0.00589 2.00854 A26 1.90071 0.00000 0.00000 -0.00061 -0.00049 1.90021 A27 1.89609 0.00000 0.00000 -0.00292 -0.00273 1.89336 A28 1.90569 0.00000 0.00000 -0.00092 -0.00060 1.90508 A29 1.89136 0.00000 0.00000 -0.00083 -0.00084 1.89052 A30 1.86231 0.00000 0.00000 -0.00169 -0.00177 1.86054 A31 1.93811 0.00000 0.00000 -0.00344 -0.00451 1.93360 A32 1.91907 0.00000 0.00000 0.00356 0.00431 1.92338 A33 1.91385 0.00000 0.00000 -0.00125 -0.00137 1.91248 A34 1.92344 0.00000 0.00000 0.00071 0.00091 1.92436 A35 1.91198 0.00000 0.00000 0.00035 0.00078 1.91276 A36 1.85559 0.00000 0.00000 0.00024 0.00007 1.85566 A37 1.94676 0.00000 0.00000 0.00016 -0.00141 1.94535 A38 1.92230 0.00001 0.00000 -0.00082 -0.00023 1.92207 A39 1.91963 -0.00001 0.00000 0.00502 0.00530 1.92493 A40 1.91425 0.00000 0.00000 -0.00171 -0.00133 1.91291 A41 1.90946 0.00000 0.00000 -0.00226 -0.00166 1.90780 A42 1.84889 0.00000 0.00000 -0.00044 -0.00065 1.84824 A43 2.22781 0.00008 0.00000 0.01716 0.01772 2.24553 A44 1.88543 -0.00008 0.00000 0.00181 0.00247 1.88790 A45 2.16160 0.00000 0.00000 -0.01791 -0.01917 2.14244 A46 2.10325 -0.00001 0.00000 0.01074 0.00891 2.11217 A47 2.15002 0.00000 0.00000 -0.02786 -0.02690 2.12312 A48 2.01104 0.00001 0.00000 0.01692 0.01773 2.02877 A49 1.96530 0.00000 0.00000 0.01432 0.01159 1.97689 A50 1.91162 0.00000 0.00000 0.00411 0.00493 1.91655 A51 1.90801 0.00000 0.00000 -0.01093 -0.01023 1.89778 A52 1.91445 -0.00001 0.00000 0.00778 0.00823 1.92268 A53 1.91628 0.00000 0.00000 -0.01451 -0.01355 1.90273 A54 1.84426 0.00000 0.00000 -0.00186 -0.00216 1.84210 A55 1.93954 0.00000 0.00000 0.01293 0.01119 1.95073 A56 1.91055 0.00000 0.00000 -0.00172 -0.00107 1.90949 A57 1.92338 0.00000 0.00000 -0.00462 -0.00425 1.91913 A58 1.91263 0.00000 0.00000 -0.00083 -0.00076 1.91186 A59 1.91913 0.00000 0.00000 -0.00483 -0.00387 1.91526 A60 1.85678 0.00000 0.00000 -0.00159 -0.00188 1.85490 D1 -0.30169 0.00001 0.00000 0.08724 0.08714 -0.21455 D2 1.79790 0.00001 0.00000 0.09778 0.09765 1.89555 D3 -2.44548 0.00001 0.00000 0.09788 0.09798 -2.34750 D4 1.81657 0.00001 0.00000 0.09701 0.09682 1.91340 D5 -2.36702 0.00001 0.00000 0.10755 0.10733 -2.25968 D6 -0.32722 0.00001 0.00000 0.10765 0.10766 -0.21955 D7 -2.44625 0.00000 0.00000 0.09561 0.09555 -2.35070 D8 -0.34665 0.00001 0.00000 0.10614 0.10606 -0.24059 D9 1.69315 0.00001 0.00000 0.10625 0.10639 1.79954 D10 0.91959 0.00000 0.00000 -0.03206 -0.03241 0.88717 D11 3.06121 0.00000 0.00000 -0.02922 -0.02942 3.03178 D12 -1.19993 0.00000 0.00000 -0.03314 -0.03327 -1.23319 D13 -1.19469 0.00000 0.00000 -0.04049 -0.04064 -1.23533 D14 0.94693 0.00000 0.00000 -0.03765 -0.03765 0.90928 D15 2.96898 0.00000 0.00000 -0.04158 -0.04149 2.92749 D16 3.06640 0.00000 0.00000 -0.03866 -0.03893 3.02747 D17 -1.07517 0.00000 0.00000 -0.03582 -0.03594 -1.11111 D18 0.94689 0.00000 0.00000 -0.03974 -0.03979 0.90710 D19 -0.73214 0.00001 0.00000 -0.07778 -0.07758 -0.80972 D20 1.81718 0.00000 0.00000 -0.06694 -0.06700 1.75018 D21 -2.82952 0.00000 0.00000 -0.08402 -0.08374 -2.91326 D22 -0.28020 -0.00001 0.00000 -0.07318 -0.07316 -0.35337 D23 1.36264 0.00000 0.00000 -0.08700 -0.08702 1.27562 D24 -2.37123 0.00000 0.00000 -0.07616 -0.07644 -2.44767 D25 1.37107 -0.00001 0.00000 0.00552 0.00503 1.37610 D26 -1.45534 -0.00002 0.00000 -0.00296 -0.00336 -1.45870 D27 -1.15186 0.00000 0.00000 -0.00689 -0.00700 -1.15886 D28 2.30491 -0.00002 0.00000 -0.01537 -0.01539 2.28952 D29 -0.66620 0.00001 0.00000 0.05434 0.05438 -0.61181 D30 1.42774 0.00001 0.00000 0.06463 0.06460 1.49235 D31 -2.76498 0.00002 0.00000 0.05991 0.06002 -2.70496 D32 2.05067 -0.00002 0.00000 0.06420 0.06414 2.11481 D33 -2.13858 -0.00002 0.00000 0.07449 0.07436 -2.06421 D34 -0.04812 -0.00001 0.00000 0.06977 0.06978 0.02167 D35 2.61781 0.00001 0.00000 0.00613 0.00599 2.62380 D36 -0.38822 0.00001 0.00000 -0.00071 -0.00080 -0.38902 D37 -0.12393 0.00002 0.00000 -0.00386 -0.00377 -0.12770 D38 -3.12996 0.00002 0.00000 -0.01070 -0.01056 -3.14052 D39 -0.40093 -0.00001 0.00000 -0.03944 -0.03943 -0.44035 D40 -2.53986 0.00000 0.00000 -0.04247 -0.04250 -2.58236 D41 1.72117 0.00000 0.00000 -0.03951 -0.03962 1.68156 D42 -2.52683 -0.00001 0.00000 -0.05226 -0.05217 -2.57900 D43 1.61742 0.00000 0.00000 -0.05529 -0.05524 1.56218 D44 -0.40473 0.00000 0.00000 -0.05233 -0.05235 -0.45709 D45 1.70139 -0.00001 0.00000 -0.05120 -0.05122 1.65017 D46 -0.43755 0.00000 0.00000 -0.05423 -0.05429 -0.49184 D47 -2.45970 0.00000 0.00000 -0.05127 -0.05141 -2.51111 D48 0.69521 0.00001 0.00000 0.07906 0.07908 0.77429 D49 2.82505 0.00001 0.00000 0.07642 0.07627 2.90131 D50 -1.42670 0.00001 0.00000 0.07837 0.07848 -1.34822 D51 2.82863 0.00000 0.00000 0.08007 0.08014 2.90878 D52 -1.32472 0.00001 0.00000 0.07743 0.07733 -1.24739 D53 0.70672 0.00001 0.00000 0.07938 0.07954 0.78627 D54 -1.42025 0.00000 0.00000 0.08170 0.08193 -1.33832 D55 0.70958 0.00001 0.00000 0.07905 0.07912 0.78870 D56 2.74102 0.00001 0.00000 0.08100 0.08133 2.82235 D57 -1.09306 -0.00001 0.00000 0.01848 0.01940 -1.07367 D58 1.02194 -0.00001 0.00000 0.02465 0.02502 1.04696 D59 3.05825 0.00000 0.00000 0.01902 0.01967 3.07791 D60 3.05924 -0.00001 0.00000 0.01581 0.01636 3.07560 D61 -1.10894 0.00000 0.00000 0.02199 0.02198 -1.08696 D62 0.92737 0.00000 0.00000 0.01636 0.01663 0.94400 D63 1.02350 -0.00001 0.00000 0.01491 0.01528 1.03878 D64 3.13851 0.00000 0.00000 0.02108 0.02090 -3.12378 D65 -1.10838 0.00000 0.00000 0.01545 0.01555 -1.09282 D66 -2.95890 0.00001 0.00000 -0.09195 -0.09168 -3.05059 D67 0.02732 0.00000 0.00000 -0.08212 -0.08191 -0.05459 D68 1.18981 0.00000 0.00000 -0.08982 -0.08952 1.10029 D69 -2.10715 0.00000 0.00000 -0.08000 -0.07975 -2.18690 D70 -0.83111 0.00000 0.00000 -0.08705 -0.08706 -0.91817 D71 2.15511 -0.00001 0.00000 -0.07723 -0.07729 2.07783 D72 2.62232 0.00000 0.00000 -0.01261 -0.01218 2.61014 D73 -0.73685 -0.00002 0.00000 -0.01161 -0.01138 -0.74824 D74 -0.39006 -0.00001 0.00000 -0.02240 -0.02187 -0.41193 D75 2.53395 -0.00002 0.00000 -0.02140 -0.02108 2.51288 D76 -0.01821 0.00001 0.00000 0.12383 0.12399 0.10579 D77 2.11697 0.00000 0.00000 0.14651 0.14638 2.26336 D78 -2.15314 0.00000 0.00000 0.14047 0.14081 -2.01233 D79 -2.95875 0.00002 0.00000 0.12824 0.12853 -2.83022 D80 -0.82357 0.00001 0.00000 0.15093 0.15092 -0.67265 D81 1.18950 0.00002 0.00000 0.14489 0.14535 1.33485 D82 0.73383 0.00000 0.00000 -0.11541 -0.11523 0.61860 D83 -1.37995 0.00000 0.00000 -0.12108 -0.12070 -1.50066 D84 2.86817 0.00000 0.00000 -0.11586 -0.11576 2.75242 D85 -1.39975 0.00001 0.00000 -0.13607 -0.13585 -1.53560 D86 2.76965 0.00000 0.00000 -0.14175 -0.14132 2.62833 D87 0.73459 0.00000 0.00000 -0.13653 -0.13637 0.59822 D88 2.86410 0.00001 0.00000 -0.13000 -0.13017 2.73393 D89 0.75031 0.00000 0.00000 -0.13568 -0.13564 0.61467 D90 -1.28475 0.00000 0.00000 -0.13046 -0.13069 -1.41544 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.382979 0.001800 NO RMS Displacement 0.092315 0.001200 NO Predicted change in Energy=-9.028726D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.463833 -0.328521 -1.072951 2 6 0 -1.648849 -1.398799 -0.269178 3 6 0 -1.266141 -0.734877 1.014690 4 6 0 -0.746532 0.582353 0.779102 5 6 0 -1.760214 1.632536 0.524173 6 6 0 -2.901283 0.924334 -0.271454 7 1 0 -1.846848 -0.001397 -1.929496 8 1 0 -2.255730 -2.302313 -0.090762 9 1 0 -2.162873 2.083205 1.448638 10 1 0 -3.362747 1.648627 -0.964844 11 6 0 2.850442 0.700308 -0.595299 12 6 0 1.445523 1.297939 -0.413918 13 6 0 0.593507 0.436514 0.462678 14 6 0 1.033531 -0.792031 0.978031 15 6 0 2.123821 -1.563917 0.305347 16 6 0 2.769864 -0.806822 -0.866978 17 1 0 3.378178 1.210138 -1.421075 18 1 0 1.516913 2.314945 0.020597 19 1 0 2.896420 -1.848872 1.048642 20 1 0 2.184286 -0.983397 -1.789305 21 1 0 -0.780182 -1.720369 -0.871575 22 1 0 -3.365611 -0.807049 -1.492567 23 1 0 -3.690127 0.625080 0.444093 24 1 0 -1.324269 2.460064 -0.065091 25 1 0 0.950175 1.422402 -1.399027 26 1 0 3.451459 0.881595 0.317083 27 1 0 3.780868 -1.210017 -1.059891 28 1 0 1.703636 -2.522249 -0.069905 29 1 0 0.749732 -1.127934 1.971604 30 1 0 -1.852442 -0.961370 1.892758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567082 0.000000 3 C 2.440868 1.495183 0.000000 4 C 2.684942 2.416201 1.435476 0.000000 5 C 2.625191 3.135410 2.467663 1.481696 0.000000 6 C 1.550291 2.639231 2.660984 2.421481 1.560965 7 H 1.105147 2.179126 3.089246 2.981268 2.949192 8 H 2.214466 1.102939 2.158278 3.369813 4.013317 9 H 3.502201 3.916563 2.988984 2.169529 1.104478 10 H 2.174591 3.564856 3.741043 3.320070 2.187588 11 C 5.433982 4.975563 4.647373 3.852417 4.835331 12 C 4.285179 4.107126 3.677823 2.596240 3.356892 13 C 3.505819 2.988670 2.266090 1.384593 2.640882 14 C 4.080800 3.019745 2.300674 2.257682 3.726865 15 C 4.946967 3.819736 3.561224 3.615224 5.034971 16 C 5.259542 4.498091 4.453670 4.123642 5.329857 17 H 6.051261 5.779656 5.593365 4.716792 5.510489 18 H 4.902050 4.888549 4.246766 2.949642 3.385090 19 H 5.961957 4.753807 4.309182 4.388007 5.837766 20 H 4.748372 4.144426 4.453043 4.199759 5.268242 21 H 2.193735 1.104930 2.182966 2.833442 3.761721 22 H 1.103753 2.189548 3.270982 3.735036 3.549100 23 H 2.171307 2.961698 2.837388 2.962905 2.178519 24 H 3.176569 3.877864 3.372974 2.138280 1.105479 25 H 3.850650 3.998832 3.923256 2.885956 3.330025 26 H 6.195745 5.617565 5.035413 4.233927 5.269567 27 H 6.306624 5.490236 5.477403 5.204982 6.425960 28 H 4.815220 3.541328 3.631889 4.045082 5.441822 29 H 4.498375 3.293579 2.265816 2.566311 4.001885 30 H 3.093497 2.215121 1.079839 2.201443 2.934259 6 7 8 9 10 6 C 0.000000 7 H 2.172076 0.000000 8 H 3.295548 2.973608 0.000000 9 H 2.201579 3.982113 4.648779 0.000000 10 H 1.103784 2.439484 4.195168 2.730101 0.000000 11 C 5.765189 4.933254 5.945022 5.587792 6.295998 12 C 4.365157 3.850319 5.173540 4.135974 4.852418 13 C 3.604231 3.445228 3.990692 3.358771 4.377098 14 C 4.471005 4.168381 3.773925 4.324980 5.390625 15 C 5.637000 4.816866 4.458991 5.743202 6.483538 16 C 5.959317 4.805380 5.300528 6.168162 6.606643 17 H 6.390223 5.387690 6.771113 6.300853 6.770561 18 H 4.641072 4.525835 5.963582 3.953964 5.022565 19 H 6.560997 5.897546 5.296083 6.420099 7.447402 20 H 5.639709 4.151387 4.933389 6.227850 6.194906 21 H 3.442915 2.282945 1.767927 4.665018 4.245995 22 H 2.168963 1.773873 2.330818 4.295443 2.511741 23 H 1.106271 3.069866 3.303512 2.338321 1.771985 24 H 2.210888 3.131754 4.852681 1.771061 2.371366 25 H 4.043912 3.183070 5.085556 4.270472 4.340621 26 H 6.380089 5.822271 6.547947 5.851924 6.976036 27 H 7.058912 5.821354 6.210704 7.243348 7.694942 28 H 5.755417 4.734839 3.965524 6.202102 6.623093 29 H 4.751108 4.819740 3.829533 4.366712 5.765805 30 H 3.056102 3.940965 2.427987 3.092418 4.154395 11 12 13 14 15 11 C 0.000000 12 C 1.537485 0.000000 13 C 2.506523 1.495461 0.000000 14 C 2.829065 2.544648 1.403044 0.000000 15 C 2.542805 3.027813 2.523556 1.495675 0.000000 16 C 1.533539 2.527679 2.837322 2.533600 1.537826 17 H 1.104689 2.181108 3.449843 3.906631 3.499904 18 H 2.182815 1.108242 2.139303 3.286889 3.936368 19 H 3.033640 3.761197 3.296930 2.142954 1.109322 20 H 2.168934 2.764409 3.101314 3.003166 2.174448 21 H 4.372349 3.778015 2.884337 2.751801 3.137333 22 H 6.458834 5.361107 4.587380 5.045447 5.825737 23 H 6.623069 5.250126 4.287823 4.960468 6.213932 24 H 4.561368 3.023898 2.837457 4.150114 5.312154 25 H 2.185958 1.109640 2.136618 3.249780 3.633241 26 H 1.107487 2.175198 2.896063 3.014009 2.782677 27 H 2.175058 3.487257 3.897249 3.446114 2.175988 28 H 3.460647 3.844321 3.204732 2.130931 1.111652 29 H 3.787406 3.472708 2.179165 1.086536 2.203319 30 H 5.573933 4.615388 3.159411 3.032201 4.323610 16 17 18 19 20 16 C 0.000000 17 H 2.178348 0.000000 18 H 3.478952 2.600640 0.000000 19 H 2.184372 3.960951 4.505251 0.000000 20 H 1.106692 2.524395 3.821020 3.051249 0.000000 21 H 3.665708 5.116814 4.728253 4.149837 3.189581 22 H 6.167286 7.039379 5.989620 6.837848 5.560622 23 H 6.745423 7.333627 5.490743 7.061764 6.487218 24 H 5.298820 5.051140 2.846176 6.133640 5.209635 25 H 2.926394 2.437364 1.770073 4.525504 2.731888 26 H 2.171940 1.770453 2.425874 2.880746 3.085578 27 H 1.105401 2.479872 4.326466 2.374088 1.769880 28 H 2.171372 4.308186 4.841642 1.768422 2.356995 29 H 3.498799 4.887288 4.030932 2.445379 4.027813 30 H 5.385697 6.561732 5.058832 4.904271 5.463812 21 22 23 24 25 21 H 0.000000 22 H 2.811446 0.000000 23 H 3.962309 2.430423 0.000000 24 H 4.292140 4.108381 3.037058 0.000000 25 H 3.626203 4.858519 5.056206 2.833588 0.000000 26 H 5.107829 7.252503 7.147320 5.044324 3.081222 27 H 4.593376 7.170897 7.838707 6.365654 3.880395 28 H 2.730391 5.537431 6.265984 5.830238 4.230193 29 H 3.282573 5.388831 5.011856 4.617721 4.231495 30 H 3.060614 3.711324 2.827108 3.977230 4.936890 26 27 28 29 30 26 H 0.000000 27 H 2.525749 0.000000 28 H 3.845881 2.648947 0.000000 29 H 3.751663 4.287714 2.649869 0.000000 30 H 5.831864 6.365073 4.351331 2.608691 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.360808 -0.519476 1.213648 2 6 0 1.450653 -1.548725 0.459983 3 6 0 1.206975 -0.958520 -0.891998 4 6 0 0.848412 0.427877 -0.792366 5 6 0 1.975207 1.364737 -0.573159 6 6 0 2.984761 0.595220 0.335277 7 1 0 1.755796 -0.045421 2.007741 8 1 0 1.945546 -2.531747 0.387703 9 1 0 2.468554 1.679818 -1.509751 10 1 0 3.505371 1.315886 0.989452 11 6 0 -2.757693 1.104568 0.382031 12 6 0 -1.282473 1.507890 0.224179 13 6 0 -0.511027 0.475155 -0.533933 14 6 0 -1.081146 -0.730985 -0.968356 15 6 0 -2.286362 -1.301797 -0.291102 16 6 0 -2.878771 -0.371353 0.780454 17 1 0 -3.249968 1.745646 1.135040 18 1 0 -1.207465 2.483827 -0.295553 19 1 0 -3.057976 -1.554522 -1.046969 20 1 0 -2.357947 -0.536323 1.742897 21 1 0 0.524711 -1.707592 1.041586 22 1 0 3.177349 -1.065776 1.716726 23 1 0 3.757922 0.140130 -0.311988 24 1 0 1.623532 2.287890 -0.076976 25 1 0 -0.815687 1.657068 1.219748 26 1 0 -3.293629 1.276957 -0.571690 27 1 0 -3.939505 -0.629539 0.953933 28 1 0 -2.005849 -2.267531 0.182650 29 1 0 -0.801947 -1.185082 -1.915142 30 1 0 1.795126 -1.331235 -1.717355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7730666 0.6546814 0.5822625 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.8877373741 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.008737 -0.001265 -0.003102 Ang= -1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.908078861585E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000288177 -0.000536869 -0.000130550 2 6 -0.001119348 0.000090455 -0.000003152 3 6 0.002866290 -0.002017481 0.000332994 4 6 -0.005897511 0.002720303 0.001089270 5 6 -0.000039944 0.000245275 -0.000930962 6 6 -0.000423344 0.000385918 -0.000108361 7 1 0.000169490 0.000182363 0.000099916 8 1 -0.000167905 0.000190001 0.000074010 9 1 0.000031286 -0.000390199 0.000131934 10 1 0.000026730 -0.000061839 -0.000043932 11 6 -0.000430340 0.000797456 0.000545984 12 6 -0.001519273 0.001632576 0.000741105 13 6 0.008250138 0.003220484 -0.004357829 14 6 -0.002556384 -0.002990455 0.002549482 15 6 -0.001635573 -0.001592413 0.000806000 16 6 0.000923983 -0.000470838 -0.000609737 17 1 -0.000245643 0.000132335 0.000010430 18 1 0.000091857 0.000164196 -0.000095101 19 1 0.000223640 0.000607188 -0.000205893 20 1 -0.000202125 0.000028096 -0.000231203 21 1 -0.000162142 -0.000130279 0.000058289 22 1 0.000170381 -0.000035845 -0.000264766 23 1 -0.000001641 0.000087455 0.000056258 24 1 -0.000339013 0.000226946 0.000051558 25 1 0.000362739 -0.000168574 -0.000005212 26 1 0.000005459 0.000042093 -0.000036810 27 1 -0.000062678 -0.000165323 -0.000157974 28 1 0.000071275 -0.000387361 0.000698590 29 1 0.002010415 -0.001833717 0.000228499 30 1 -0.000112642 0.000028055 -0.000292837 ------------------------------------------------------------------- Cartesian Forces: Max 0.008250138 RMS 0.001497327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005248369 RMS 0.000763770 Search for a saddle point. Step number 36 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00025 0.00102 0.00229 0.00634 Eigenvalues --- 0.01027 0.01144 0.01804 0.01896 0.02538 Eigenvalues --- 0.02969 0.03066 0.03069 0.03155 0.03165 Eigenvalues --- 0.03269 0.03342 0.03389 0.03413 0.03503 Eigenvalues --- 0.03715 0.03924 0.04081 0.04536 0.04648 Eigenvalues --- 0.04770 0.05885 0.06029 0.06586 0.06632 Eigenvalues --- 0.06764 0.06813 0.06862 0.07238 0.07311 Eigenvalues --- 0.07390 0.07466 0.07607 0.08427 0.08769 Eigenvalues --- 0.08919 0.09559 0.09585 0.09673 0.09930 Eigenvalues --- 0.12444 0.13404 0.14221 0.15326 0.16313 Eigenvalues --- 0.16824 0.20396 0.22315 0.23929 0.24517 Eigenvalues --- 0.24731 0.24866 0.25152 0.25297 0.25400 Eigenvalues --- 0.25404 0.25437 0.25441 0.25463 0.25471 Eigenvalues --- 0.26121 0.26540 0.27054 0.27159 0.27473 Eigenvalues --- 0.27677 0.31294 0.31421 0.34374 0.34475 Eigenvalues --- 0.34507 0.34976 0.38256 0.39451 0.43161 Eigenvalues --- 0.43678 0.49733 0.54320 0.64296 Eigenvectors required to have negative eigenvalues: D73 D26 A17 D37 D66 1 0.29029 0.28023 0.26201 0.24538 -0.22873 D68 D70 A44 D72 A18 1 -0.22240 -0.22130 0.22098 0.17532 -0.16721 RFO step: Lambda0=2.176300360D-04 Lambda=-8.75534517D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04098398 RMS(Int)= 0.00084228 Iteration 2 RMS(Cart)= 0.00107836 RMS(Int)= 0.00011687 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00011687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96135 0.00025 0.00000 -0.00052 -0.00053 2.96082 R2 2.92963 0.00045 0.00000 0.00069 0.00070 2.93032 R3 2.08843 0.00007 0.00000 0.00078 0.00078 2.08921 R4 2.08579 -0.00002 0.00000 -0.00048 -0.00048 2.08531 R5 2.82549 0.00038 0.00000 0.00125 0.00124 2.82673 R6 2.08425 -0.00005 0.00000 -0.00016 -0.00016 2.08409 R7 2.08802 -0.00012 0.00000 -0.00080 -0.00080 2.08721 R8 2.71266 0.00107 0.00000 -0.00423 -0.00422 2.70843 R9 2.04060 -0.00018 0.00000 0.00069 0.00069 2.04129 R10 2.80000 0.00059 0.00000 0.00032 0.00032 2.80032 R11 2.61650 0.00525 0.00000 0.02187 0.02187 2.63837 R12 2.94980 0.00036 0.00000 0.00182 0.00182 2.95161 R13 2.08716 -0.00006 0.00000 0.00091 0.00091 2.08807 R14 2.08905 0.00001 0.00000 -0.00140 -0.00140 2.08766 R15 2.08585 -0.00002 0.00000 -0.00022 -0.00022 2.08563 R16 2.09055 0.00001 0.00000 -0.00034 -0.00034 2.09021 R17 2.90543 -0.00008 0.00000 0.00086 0.00086 2.90629 R18 2.89797 0.00189 0.00000 0.00631 0.00637 2.90434 R19 2.08756 -0.00006 0.00000 -0.00025 -0.00025 2.08731 R20 2.09285 -0.00002 0.00000 -0.00079 -0.00079 2.09206 R21 2.82601 -0.00117 0.00000 -0.00603 -0.00593 2.82008 R22 2.09427 0.00012 0.00000 -0.00028 -0.00028 2.09400 R23 2.09692 -0.00018 0.00000 -0.00009 -0.00009 2.09683 R24 2.65137 0.00491 0.00000 0.00140 0.00149 2.65285 R25 2.82642 -0.00077 0.00000 0.00176 0.00168 2.82810 R26 2.05326 0.00025 0.00000 -0.00121 -0.00121 2.05204 R27 2.90607 0.00162 0.00000 0.00414 0.00399 2.91006 R28 2.09631 -0.00014 0.00000 0.00095 0.00095 2.09726 R29 2.10072 0.00007 0.00000 -0.00292 -0.00292 2.09780 R30 2.09134 0.00030 0.00000 0.00054 0.00054 2.09188 R31 2.08891 0.00003 0.00000 -0.00114 -0.00114 2.08777 A1 2.01919 0.00013 0.00000 0.00148 0.00140 2.02059 A2 1.88530 -0.00004 0.00000 -0.00135 -0.00134 1.88396 A3 1.90053 -0.00005 0.00000 0.00040 0.00043 1.90096 A4 1.89549 -0.00011 0.00000 -0.00239 -0.00237 1.89313 A5 1.89270 0.00006 0.00000 0.00166 0.00169 1.89439 A6 1.86481 0.00001 0.00000 0.00008 0.00007 1.86489 A7 1.84447 0.00036 0.00000 0.00291 0.00279 1.84726 A8 1.93510 -0.00006 0.00000 -0.00093 -0.00089 1.93421 A9 1.90498 -0.00020 0.00000 -0.00143 -0.00140 1.90358 A10 1.94517 -0.00006 0.00000 -0.00196 -0.00192 1.94325 A11 1.97810 -0.00012 0.00000 0.00018 0.00022 1.97832 A12 1.85706 0.00008 0.00000 0.00111 0.00110 1.85815 A13 1.93820 -0.00006 0.00000 0.00530 0.00519 1.94338 A14 2.05569 -0.00049 0.00000 -0.01037 -0.01042 2.04527 A15 2.12053 0.00007 0.00000 -0.00598 -0.00602 2.11450 A16 2.01638 0.00035 0.00000 -0.00109 -0.00116 2.01522 A17 1.86626 -0.00194 0.00000 0.00278 0.00282 1.86908 A18 2.34264 0.00161 0.00000 -0.00206 -0.00203 2.34061 A19 1.84028 0.00007 0.00000 0.00148 0.00136 1.84164 A20 1.97644 -0.00020 0.00000 -0.00704 -0.00702 1.96942 A21 1.93102 0.00024 0.00000 0.00798 0.00802 1.93904 A22 1.92330 -0.00009 0.00000 -0.00337 -0.00334 1.91996 A23 1.93500 -0.00008 0.00000 -0.00014 -0.00014 1.93485 A24 1.85927 0.00005 0.00000 0.00105 0.00105 1.86032 A25 2.00854 0.00004 0.00000 0.00102 0.00093 2.00947 A26 1.90021 0.00004 0.00000 -0.00117 -0.00115 1.89906 A27 1.89336 -0.00004 0.00000 0.00072 0.00075 1.89411 A28 1.90508 0.00000 0.00000 -0.00081 -0.00076 1.90432 A29 1.89052 -0.00005 0.00000 -0.00051 -0.00050 1.89002 A30 1.86054 0.00001 0.00000 0.00077 0.00076 1.86130 A31 1.93360 0.00043 0.00000 0.00337 0.00317 1.93677 A32 1.92338 -0.00058 0.00000 -0.00423 -0.00404 1.91935 A33 1.91248 0.00015 0.00000 0.00171 0.00164 1.91412 A34 1.92436 0.00010 0.00000 -0.00024 -0.00022 1.92413 A35 1.91276 -0.00021 0.00000 -0.00133 -0.00123 1.91153 A36 1.85566 0.00009 0.00000 0.00060 0.00057 1.85623 A37 1.94535 -0.00121 0.00000 -0.00542 -0.00578 1.93957 A38 1.92207 0.00042 0.00000 0.00305 0.00319 1.92527 A39 1.92493 -0.00007 0.00000 -0.00601 -0.00596 1.91897 A40 1.91291 0.00060 0.00000 0.00547 0.00554 1.91845 A41 1.90780 0.00044 0.00000 0.00202 0.00214 1.90994 A42 1.84824 -0.00011 0.00000 0.00132 0.00127 1.84951 A43 2.24553 -0.00015 0.00000 -0.01683 -0.01671 2.22881 A44 1.88790 -0.00180 0.00000 -0.00394 -0.00380 1.88410 A45 2.14244 0.00192 0.00000 0.01995 0.01967 2.16211 A46 2.11217 -0.00134 0.00000 -0.00707 -0.00756 2.10460 A47 2.12312 0.00316 0.00000 0.03100 0.03127 2.15439 A48 2.02877 -0.00192 0.00000 -0.02300 -0.02279 2.00597 A49 1.97689 -0.00027 0.00000 -0.00576 -0.00659 1.97030 A50 1.91655 -0.00003 0.00000 -0.00271 -0.00250 1.91405 A51 1.89778 0.00011 0.00000 0.00569 0.00586 1.90364 A52 1.92268 -0.00019 0.00000 -0.00974 -0.00964 1.91305 A53 1.90273 0.00047 0.00000 0.01213 0.01243 1.91516 A54 1.84210 -0.00007 0.00000 0.00127 0.00122 1.84332 A55 1.95073 0.00056 0.00000 -0.00609 -0.00657 1.94416 A56 1.90949 -0.00040 0.00000 0.00104 0.00125 1.91073 A57 1.91913 0.00012 0.00000 0.00179 0.00187 1.92100 A58 1.91186 0.00006 0.00000 0.00095 0.00096 1.91282 A59 1.91526 -0.00041 0.00000 0.00134 0.00162 1.91688 A60 1.85490 0.00005 0.00000 0.00136 0.00128 1.85618 D1 -0.21455 -0.00008 0.00000 -0.02082 -0.02081 -0.23536 D2 1.89555 0.00003 0.00000 -0.02191 -0.02191 1.87364 D3 -2.34750 -0.00003 0.00000 -0.02195 -0.02193 -2.36944 D4 1.91340 -0.00017 0.00000 -0.02396 -0.02397 1.88943 D5 -2.25968 -0.00006 0.00000 -0.02505 -0.02507 -2.28475 D6 -0.21955 -0.00012 0.00000 -0.02510 -0.02509 -0.24465 D7 -2.35070 -0.00021 0.00000 -0.02438 -0.02437 -2.37507 D8 -0.24059 -0.00010 0.00000 -0.02547 -0.02548 -0.26607 D9 1.79954 -0.00016 0.00000 -0.02551 -0.02550 1.77404 D10 0.88717 -0.00006 0.00000 -0.00424 -0.00427 0.88290 D11 3.03178 0.00000 0.00000 -0.00549 -0.00551 3.02627 D12 -1.23319 0.00001 0.00000 -0.00481 -0.00482 -1.23802 D13 -1.23533 0.00000 0.00000 -0.00165 -0.00166 -1.23699 D14 0.90928 0.00006 0.00000 -0.00290 -0.00290 0.90638 D15 2.92749 0.00006 0.00000 -0.00222 -0.00221 2.92527 D16 3.02747 0.00002 0.00000 -0.00137 -0.00138 3.02608 D17 -1.11111 0.00008 0.00000 -0.00261 -0.00263 -1.11373 D18 0.90710 0.00008 0.00000 -0.00194 -0.00194 0.90516 D19 -0.80972 0.00061 0.00000 0.02292 0.02293 -0.78678 D20 1.75018 -0.00009 0.00000 0.00427 0.00428 1.75445 D21 -2.91326 0.00050 0.00000 0.02332 0.02335 -2.88991 D22 -0.35337 -0.00020 0.00000 0.00468 0.00469 -0.34868 D23 1.27562 0.00053 0.00000 0.02317 0.02317 1.29879 D24 -2.44767 -0.00017 0.00000 0.00452 0.00451 -2.44316 D25 1.37610 -0.00085 0.00000 -0.00212 -0.00217 1.37393 D26 -1.45870 -0.00123 0.00000 -0.00079 -0.00084 -1.45955 D27 -1.15886 0.00010 0.00000 0.01881 0.01880 -1.14006 D28 2.28952 -0.00028 0.00000 0.02013 0.02013 2.30965 D29 -0.61181 0.00033 0.00000 -0.02214 -0.02214 -0.63396 D30 1.49235 0.00015 0.00000 -0.02935 -0.02936 1.46299 D31 -2.70496 0.00025 0.00000 -0.02712 -0.02713 -2.73209 D32 2.11481 -0.00010 0.00000 -0.02273 -0.02274 2.09208 D33 -2.06421 -0.00028 0.00000 -0.02994 -0.02995 -2.09416 D34 0.02167 -0.00018 0.00000 -0.02771 -0.02772 -0.00605 D35 2.62380 0.00014 0.00000 -0.00232 -0.00230 2.62150 D36 -0.38902 0.00022 0.00000 0.00309 0.00304 -0.38598 D37 -0.12770 0.00023 0.00000 -0.00121 -0.00117 -0.12887 D38 -3.14052 0.00031 0.00000 0.00420 0.00418 -3.13634 D39 -0.44035 -0.00002 0.00000 0.02415 0.02415 -0.41621 D40 -2.58236 -0.00010 0.00000 0.02559 0.02559 -2.55677 D41 1.68156 -0.00009 0.00000 0.02539 0.02537 1.70693 D42 -2.57900 0.00022 0.00000 0.03362 0.03363 -2.54537 D43 1.56218 0.00014 0.00000 0.03506 0.03507 1.59726 D44 -0.45709 0.00016 0.00000 0.03486 0.03485 -0.42223 D45 1.65017 0.00026 0.00000 0.03451 0.03450 1.68467 D46 -0.49184 0.00018 0.00000 0.03596 0.03595 -0.45589 D47 -2.51111 0.00020 0.00000 0.03575 0.03573 -2.47538 D48 0.77429 -0.00021 0.00000 -0.03455 -0.03450 0.73979 D49 2.90131 0.00001 0.00000 -0.02917 -0.02919 2.87213 D50 -1.34822 0.00009 0.00000 -0.02931 -0.02928 -1.37750 D51 2.90878 -0.00020 0.00000 -0.03546 -0.03540 2.87338 D52 -1.24739 0.00003 0.00000 -0.03008 -0.03009 -1.27748 D53 0.78627 0.00011 0.00000 -0.03022 -0.03018 0.75609 D54 -1.33832 -0.00033 0.00000 -0.03618 -0.03609 -1.37442 D55 0.78870 -0.00011 0.00000 -0.03080 -0.03078 0.75792 D56 2.82235 -0.00003 0.00000 -0.03094 -0.03088 2.79148 D57 -1.07367 -0.00049 0.00000 -0.01611 -0.01584 -1.08951 D58 1.04696 -0.00032 0.00000 -0.01821 -0.01809 1.02887 D59 3.07791 -0.00043 0.00000 -0.01494 -0.01474 3.06317 D60 3.07560 -0.00011 0.00000 -0.01288 -0.01272 3.06288 D61 -1.08696 0.00005 0.00000 -0.01497 -0.01497 -1.10193 D62 0.94400 -0.00005 0.00000 -0.01170 -0.01162 0.93237 D63 1.03878 -0.00015 0.00000 -0.01268 -0.01256 1.02622 D64 -3.12378 0.00001 0.00000 -0.01477 -0.01481 -3.13859 D65 -1.09282 -0.00009 0.00000 -0.01150 -0.01146 -1.10429 D66 -3.05059 0.00049 0.00000 0.04272 0.04279 -3.00780 D67 -0.05459 0.00013 0.00000 0.03452 0.03455 -0.02003 D68 1.10029 0.00035 0.00000 0.03872 0.03882 1.13910 D69 -2.18690 0.00000 0.00000 0.03052 0.03058 -2.15632 D70 -0.91817 -0.00010 0.00000 0.03294 0.03294 -0.88522 D71 2.07783 -0.00046 0.00000 0.02474 0.02471 2.10254 D72 2.61014 -0.00041 0.00000 0.01076 0.01080 2.62094 D73 -0.74824 -0.00121 0.00000 0.01310 0.01317 -0.73506 D74 -0.41193 -0.00017 0.00000 0.01894 0.01906 -0.39287 D75 2.51288 -0.00097 0.00000 0.02127 0.02143 2.53431 D76 0.10579 -0.00018 0.00000 -0.07059 -0.07052 0.03527 D77 2.26336 -0.00064 0.00000 -0.08948 -0.08951 2.17385 D78 -2.01233 -0.00067 0.00000 -0.08627 -0.08616 -2.09849 D79 -2.83022 -0.00003 0.00000 -0.07915 -0.07903 -2.90924 D80 -0.67265 -0.00049 0.00000 -0.09804 -0.09802 -0.77067 D81 1.33485 -0.00052 0.00000 -0.09483 -0.09467 1.24018 D82 0.61860 -0.00044 0.00000 0.06168 0.06177 0.68036 D83 -1.50066 -0.00033 0.00000 0.06373 0.06386 -1.43679 D84 2.75242 -0.00019 0.00000 0.06078 0.06083 2.81325 D85 -1.53560 -0.00006 0.00000 0.07677 0.07683 -1.45877 D86 2.62833 0.00004 0.00000 0.07882 0.07893 2.70725 D87 0.59822 0.00018 0.00000 0.07587 0.07590 0.67411 D88 2.73393 -0.00014 0.00000 0.07373 0.07372 2.80765 D89 0.61467 -0.00004 0.00000 0.07579 0.07581 0.69049 D90 -1.41544 0.00010 0.00000 0.07283 0.07279 -1.34265 Item Value Threshold Converged? Maximum Force 0.005248 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.176395 0.001800 NO RMS Displacement 0.041097 0.001200 NO Predicted change in Energy=-3.855860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431817 -0.325167 -1.087933 2 6 0 -1.650358 -1.403671 -0.262696 3 6 0 -1.271306 -0.738773 1.022515 4 6 0 -0.748896 0.576384 0.795293 5 6 0 -1.760508 1.627731 0.535989 6 6 0 -2.881995 0.931665 -0.299100 7 1 0 -1.784719 -0.000955 -1.923645 8 1 0 -2.278760 -2.292331 -0.084714 9 1 0 -2.187077 2.050557 1.463455 10 1 0 -3.310884 1.661506 -1.007242 11 6 0 2.829867 0.696934 -0.622523 12 6 0 1.438805 1.309611 -0.388352 13 6 0 0.604459 0.432164 0.483991 14 6 0 1.037017 -0.801496 0.995572 15 6 0 2.141530 -1.558086 0.326742 16 6 0 2.728112 -0.813629 -0.886974 17 1 0 3.326097 1.200915 -1.470939 18 1 0 1.533207 2.315159 0.067543 19 1 0 2.947670 -1.768270 1.060003 20 1 0 2.090942 -0.990835 -1.774672 21 1 0 -0.780933 -1.747733 -0.850617 22 1 0 -3.323262 -0.795282 -1.537407 23 1 0 -3.697623 0.641094 0.389203 24 1 0 -1.321088 2.473180 -0.023096 25 1 0 0.923818 1.461780 -1.359346 26 1 0 3.469500 0.875178 0.263310 27 1 0 3.724320 -1.223429 -1.132366 28 1 0 1.760339 -2.551078 0.008944 29 1 0 0.752790 -1.176164 1.974350 30 1 0 -1.878572 -0.956853 1.888834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566800 0.000000 3 C 2.443736 1.495840 0.000000 4 C 2.681708 2.419213 1.433241 0.000000 5 C 2.627087 3.136786 2.465028 1.481866 0.000000 6 C 1.550659 2.640463 2.670458 2.423640 1.561926 7 H 1.105560 2.178167 3.080231 2.966290 2.950085 8 H 2.213506 1.102852 2.157420 3.368148 4.002591 9 H 3.494788 3.898635 2.968741 2.165177 1.104960 10 H 2.173968 3.564688 3.747149 3.315178 2.187777 11 C 5.380206 4.961293 4.646184 3.851270 4.824943 12 C 4.259534 4.113468 3.678468 2.593198 3.345327 13 C 3.501923 3.002004 2.275872 1.396165 2.650500 14 C 4.074395 3.027844 2.309333 2.264542 3.733431 15 C 4.943369 3.840533 3.578104 3.623543 5.041737 16 C 5.186891 4.461935 4.432504 4.105087 5.304033 17 H 5.969019 5.745330 5.578155 4.704404 5.484841 18 H 4.901822 4.906510 4.254852 2.959890 3.397139 19 H 5.969510 4.798367 4.342929 4.385439 5.828752 20 H 4.622777 4.056332 4.380925 4.138306 5.199010 21 H 2.192129 1.104505 2.183367 2.848082 3.778360 22 H 1.103499 2.189437 3.281298 3.735013 3.551361 23 H 2.172062 2.966029 2.862190 2.977262 2.178856 24 H 3.193485 3.898179 3.378228 2.143596 1.104741 25 H 3.811447 4.004976 3.915899 2.867816 3.290204 26 H 6.171890 5.628746 5.065222 4.262294 5.290904 27 H 6.221484 5.447566 5.462114 5.192770 6.402801 28 H 4.871549 3.608765 3.674595 4.086028 5.489680 29 H 4.499277 3.291087 2.279093 2.591652 4.030803 30 H 3.092935 2.209256 1.080204 2.196091 2.919623 6 7 8 9 10 6 C 0.000000 7 H 2.170931 0.000000 8 H 3.286944 2.979286 0.000000 9 H 2.200325 3.980332 4.611497 0.000000 10 H 1.103666 2.435724 4.189172 2.742015 0.000000 11 C 5.725825 4.845036 5.943316 5.599405 6.227940 12 C 4.338216 3.803395 5.185217 4.138262 4.802750 13 C 3.608059 3.419426 4.007399 3.372124 4.366345 14 C 4.476458 4.138223 3.792622 4.329885 5.383483 15 C 5.641484 4.785846 4.499708 5.749023 6.471020 16 C 5.904654 4.701145 5.281945 6.155255 6.527651 17 H 6.323456 5.269712 6.748244 6.302988 6.669084 18 H 4.641388 4.509750 5.981909 3.982348 5.004762 19 H 6.566719 5.866946 5.375927 6.411852 7.430098 20 H 5.532035 4.002849 4.862524 6.167413 6.066596 21 H 3.449320 2.282588 1.768242 4.664674 4.248305 22 H 2.170361 1.774049 2.332908 4.288927 2.513371 23 H 1.106093 3.069315 3.292833 2.328595 1.772248 24 H 2.211081 3.154106 4.861175 1.771549 2.363609 25 H 3.986145 3.129569 5.096522 4.241761 4.254006 26 H 6.376596 5.758229 6.572421 5.900740 6.943070 27 H 6.998725 5.698251 6.186848 7.238915 7.604775 28 H 5.811683 4.775507 4.048462 6.234801 6.670517 29 H 4.777361 4.797336 3.830909 4.394947 5.784090 30 H 3.059479 3.931609 2.416308 3.052972 4.158675 11 12 13 14 15 11 C 0.000000 12 C 1.537941 0.000000 13 C 2.499384 1.492324 0.000000 14 C 2.842153 2.556062 1.403830 0.000000 15 C 2.541658 3.037905 2.519605 1.496566 0.000000 16 C 1.536909 2.533592 2.818057 2.530598 1.539935 17 H 1.104559 2.178458 3.438029 3.915764 3.499563 18 H 2.185446 1.108096 2.140484 3.289526 3.929283 19 H 2.986972 3.721257 3.265629 2.142288 1.109825 20 H 2.173021 2.763914 3.055505 2.969993 2.177217 21 H 4.366497 3.806347 2.907308 2.758391 3.156411 22 H 6.397243 5.331809 4.584721 5.042624 5.824163 23 H 6.605667 5.237786 4.308195 4.986539 6.239872 24 H 4.554645 3.017336 2.851424 4.161953 5.325713 25 H 2.181953 1.109593 2.135413 3.268160 3.666784 26 H 1.107069 2.176492 2.907477 3.043750 2.772779 27 H 2.178940 3.491909 3.884215 3.453657 2.178581 28 H 3.477387 3.894374 3.234418 2.134869 1.110106 29 H 3.816608 3.497436 2.197701 1.085895 2.188396 30 H 5.586710 4.618163 3.173074 3.053312 4.354634 16 17 18 19 20 16 C 0.000000 17 H 2.181052 0.000000 18 H 3.482559 2.612073 0.000000 19 H 2.179510 3.919812 4.433968 0.000000 20 H 1.106975 2.534093 3.825496 3.061661 0.000000 21 H 3.631427 5.093821 4.765013 4.189674 3.110375 22 H 6.086257 6.942852 5.986317 6.856955 5.422927 23 H 6.710806 7.287398 5.501594 7.100347 6.391637 24 H 5.286343 5.031027 2.860102 6.114352 5.168110 25 H 2.942125 2.418976 1.770769 4.514692 2.747725 26 H 2.173679 1.770392 2.420971 2.809776 3.088009 27 H 1.104800 2.480051 4.331554 2.388832 1.770474 28 H 2.181279 4.326557 4.871887 1.768408 2.392685 29 H 3.495784 4.913494 4.053924 2.450331 3.984992 30 H 5.380257 6.559925 5.065906 4.963665 5.401803 21 22 23 24 25 21 H 0.000000 22 H 2.800407 0.000000 23 H 3.968719 2.432108 0.000000 24 H 4.335051 4.121248 3.028936 0.000000 25 H 3.669599 4.812871 5.008859 2.801445 0.000000 26 H 5.117292 7.223201 7.172050 5.058199 3.075323 27 H 4.544401 7.072183 7.802362 6.352286 3.886474 28 H 2.800406 5.596162 6.334344 5.894013 4.321460 29 H 3.264879 5.393673 5.061748 4.648492 4.254589 30 H 3.055307 3.721877 2.848030 3.966283 4.924820 26 27 28 29 30 26 H 0.000000 27 H 2.533180 0.000000 28 H 3.837338 2.631057 0.000000 29 H 3.810010 4.299292 2.601608 0.000000 30 H 5.882223 6.371116 4.395136 2.641870 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.328791 -0.506875 1.230731 2 6 0 1.448194 -1.553738 0.466866 3 6 0 1.208827 -0.972921 -0.890666 4 6 0 0.851450 0.412687 -0.809717 5 6 0 1.978925 1.349922 -0.594505 6 6 0 2.967709 0.602850 0.356180 7 1 0 1.696350 -0.026168 1.999629 8 1 0 1.963540 -2.526615 0.401968 9 1 0 2.492593 1.625652 -1.533151 10 1 0 3.458694 1.338042 1.016864 11 6 0 -2.735141 1.112806 0.406208 12 6 0 -1.268661 1.522360 0.189495 13 6 0 -0.520424 0.468470 -0.556485 14 6 0 -1.087628 -0.745025 -0.976543 15 6 0 -2.305823 -1.290766 -0.299876 16 6 0 -2.839124 -0.366378 0.810303 17 1 0 -3.195454 1.753493 1.179307 18 1 0 -1.214831 2.483553 -0.359221 19 1 0 -3.102765 -1.468202 -1.051615 20 1 0 -2.265555 -0.535718 1.741828 21 1 0 0.519223 -1.729066 1.038008 22 1 0 3.133907 -1.039078 1.765762 23 1 0 3.765664 0.148502 -0.260488 24 1 0 1.630255 2.293083 -0.136979 25 1 0 -0.777063 1.701488 1.167985 26 1 0 -3.311090 1.283657 -0.523682 27 1 0 -3.888678 -0.623634 1.040170 28 1 0 -2.068413 -2.288465 0.125055 29 1 0 -0.815608 -1.244097 -1.901799 30 1 0 1.816662 -1.346785 -1.701593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7529282 0.6583524 0.5867489 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.9254900449 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004016 -0.000282 0.001312 Ang= 0.49 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) = 0.904737816565E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051916 -0.000025822 0.000097486 2 6 0.000247249 0.000084773 -0.000069682 3 6 -0.000412308 0.000232145 -0.000318273 4 6 0.001916248 -0.000102916 -0.000519673 5 6 0.000072782 -0.000063372 0.000126053 6 6 -0.000048551 -0.000103875 0.000004170 7 1 0.000092595 0.000095322 0.000106091 8 1 -0.000125633 0.000092904 0.000143814 9 1 -0.000037016 -0.000001935 0.000016069 10 1 -0.000022150 -0.000015034 -0.000014669 11 6 0.000231354 -0.000321242 -0.000172748 12 6 0.000416914 -0.000288599 -0.000217532 13 6 -0.002576036 -0.000777122 0.001371222 14 6 0.000156990 0.000498239 -0.000643880 15 6 0.000449909 0.000341522 -0.000462509 16 6 -0.000192168 0.000185760 0.000263434 17 1 0.000061352 -0.000096824 -0.000026921 18 1 0.000052031 -0.000095010 0.000072686 19 1 -0.000021805 0.000122507 0.000105612 20 1 -0.000041217 0.000106034 0.000108943 21 1 -0.000004971 -0.000280590 -0.000029180 22 1 0.000085753 -0.000016298 -0.000180673 23 1 0.000027543 0.000008545 0.000026123 24 1 0.000058115 0.000013127 0.000055624 25 1 -0.000096837 0.000126022 0.000000520 26 1 -0.000020299 0.000018865 -0.000002851 27 1 -0.000057623 -0.000035821 -0.000064088 28 1 0.000115174 -0.000031897 -0.000066533 29 1 -0.000344707 0.000426906 0.000088836 30 1 0.000069230 -0.000096313 0.000202528 ------------------------------------------------------------------- Cartesian Forces: Max 0.002576036 RMS 0.000422678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001907222 RMS 0.000208145 Search for a saddle point. Step number 37 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03963 -0.00014 0.00122 0.00220 0.00639 Eigenvalues --- 0.01032 0.01154 0.01804 0.01906 0.02539 Eigenvalues --- 0.02971 0.03066 0.03069 0.03155 0.03166 Eigenvalues --- 0.03272 0.03341 0.03389 0.03413 0.03518 Eigenvalues --- 0.03715 0.03929 0.04077 0.04537 0.04650 Eigenvalues --- 0.04772 0.05893 0.06029 0.06591 0.06633 Eigenvalues --- 0.06765 0.06814 0.06863 0.07251 0.07313 Eigenvalues --- 0.07393 0.07468 0.07620 0.08421 0.08837 Eigenvalues --- 0.08915 0.09561 0.09584 0.09675 0.09930 Eigenvalues --- 0.12432 0.13397 0.14189 0.15308 0.16315 Eigenvalues --- 0.16803 0.20400 0.22311 0.23935 0.24519 Eigenvalues --- 0.24743 0.24868 0.25153 0.25298 0.25400 Eigenvalues --- 0.25404 0.25437 0.25441 0.25463 0.25471 Eigenvalues --- 0.26122 0.26541 0.27050 0.27160 0.27470 Eigenvalues --- 0.27682 0.31294 0.31417 0.34409 0.34484 Eigenvalues --- 0.34519 0.34980 0.38249 0.39468 0.43161 Eigenvalues --- 0.43696 0.49760 0.54339 0.64380 Eigenvectors required to have negative eigenvalues: D73 D26 A17 D37 A44 1 0.28699 0.27857 0.26278 0.23620 0.22282 D66 D68 D70 D72 A18 1 -0.21694 -0.21086 -0.20892 0.17422 -0.16536 RFO step: Lambda0=3.940311824D-06 Lambda=-4.61412215D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12547355 RMS(Int)= 0.00771603 Iteration 2 RMS(Cart)= 0.01034572 RMS(Int)= 0.00121462 Iteration 3 RMS(Cart)= 0.00005083 RMS(Int)= 0.00121385 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00121385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96082 -0.00005 0.00000 -0.00137 -0.00137 2.95946 R2 2.93032 0.00000 0.00000 0.00133 0.00135 2.93167 R3 2.08921 0.00000 0.00000 0.00072 0.00072 2.08993 R4 2.08531 0.00001 0.00000 0.00008 0.00008 2.08539 R5 2.82673 -0.00009 0.00000 -0.00122 -0.00122 2.82551 R6 2.08409 0.00002 0.00000 0.00183 0.00183 2.08592 R7 2.08721 0.00010 0.00000 0.00062 0.00062 2.08783 R8 2.70843 0.00002 0.00000 0.00239 0.00242 2.71085 R9 2.04129 0.00014 0.00000 0.00344 0.00344 2.04473 R10 2.80032 -0.00019 0.00000 -0.00216 -0.00218 2.79814 R11 2.63837 -0.00191 0.00000 -0.02032 -0.02032 2.61805 R12 2.95161 0.00002 0.00000 0.00289 0.00287 2.95448 R13 2.08807 0.00003 0.00000 -0.00009 -0.00009 2.08798 R14 2.08766 0.00001 0.00000 -0.00003 -0.00003 2.08763 R15 2.08563 0.00001 0.00000 0.00045 0.00045 2.08607 R16 2.09021 -0.00001 0.00000 -0.00108 -0.00108 2.08913 R17 2.90629 0.00003 0.00000 0.00302 0.00276 2.90904 R18 2.90434 -0.00059 0.00000 -0.00812 -0.00762 2.89672 R19 2.08731 0.00000 0.00000 0.00041 0.00041 2.08772 R20 2.09206 -0.00001 0.00000 -0.00002 -0.00002 2.09203 R21 2.82008 0.00043 0.00000 0.01025 0.01035 2.83044 R22 2.09400 -0.00005 0.00000 0.00187 0.00187 2.09587 R23 2.09683 0.00006 0.00000 -0.00080 -0.00080 2.09603 R24 2.65285 -0.00105 0.00000 -0.00434 -0.00382 2.64903 R25 2.82810 0.00034 0.00000 0.00270 0.00267 2.83077 R26 2.05204 0.00002 0.00000 0.00071 0.00071 2.05276 R27 2.91006 -0.00046 0.00000 -0.00945 -0.01022 2.89983 R28 2.09726 0.00003 0.00000 0.00191 0.00191 2.09917 R29 2.09780 0.00001 0.00000 -0.00185 -0.00185 2.09594 R30 2.09188 -0.00008 0.00000 0.00078 0.00078 2.09266 R31 2.08777 -0.00002 0.00000 -0.00107 -0.00107 2.08670 A1 2.02059 -0.00004 0.00000 0.00054 0.00037 2.02096 A2 1.88396 0.00002 0.00000 0.00050 0.00051 1.88447 A3 1.90096 0.00000 0.00000 -0.00025 -0.00016 1.90080 A4 1.89313 0.00001 0.00000 -0.00222 -0.00215 1.89097 A5 1.89439 0.00003 0.00000 0.00234 0.00237 1.89677 A6 1.86489 -0.00001 0.00000 -0.00109 -0.00111 1.86378 A7 1.84726 -0.00008 0.00000 -0.00080 -0.00105 1.84621 A8 1.93421 0.00000 0.00000 -0.00292 -0.00286 1.93135 A9 1.90358 0.00010 0.00000 0.00768 0.00772 1.91129 A10 1.94325 0.00000 0.00000 -0.00662 -0.00655 1.93669 A11 1.97832 0.00002 0.00000 0.00493 0.00496 1.98328 A12 1.85815 -0.00003 0.00000 -0.00204 -0.00205 1.85610 A13 1.94338 0.00008 0.00000 0.00245 0.00227 1.94566 A14 2.04527 0.00012 0.00000 0.00173 0.00177 2.04704 A15 2.11450 -0.00010 0.00000 -0.00572 -0.00564 2.10886 A16 2.01522 -0.00008 0.00000 -0.00343 -0.00366 2.01156 A17 1.86908 0.00027 0.00000 0.00127 0.00132 1.87040 A18 2.34061 -0.00020 0.00000 0.00781 0.00785 2.34845 A19 1.84164 -0.00004 0.00000 -0.00582 -0.00610 1.83554 A20 1.96942 0.00005 0.00000 0.00169 0.00176 1.97118 A21 1.93904 -0.00006 0.00000 0.00133 0.00143 1.94047 A22 1.91996 0.00002 0.00000 0.00187 0.00195 1.92191 A23 1.93485 0.00003 0.00000 0.00134 0.00142 1.93628 A24 1.86032 -0.00001 0.00000 -0.00028 -0.00033 1.85999 A25 2.00947 0.00003 0.00000 0.00094 0.00075 2.01022 A26 1.89906 0.00000 0.00000 -0.00240 -0.00236 1.89670 A27 1.89411 -0.00002 0.00000 0.00166 0.00172 1.89583 A28 1.90432 -0.00003 0.00000 -0.00293 -0.00283 1.90149 A29 1.89002 0.00001 0.00000 0.00207 0.00208 1.89209 A30 1.86130 0.00001 0.00000 0.00072 0.00070 1.86200 A31 1.93677 -0.00011 0.00000 0.00607 0.00192 1.93869 A32 1.91935 0.00015 0.00000 -0.00001 0.00215 1.92150 A33 1.91412 -0.00003 0.00000 -0.00270 -0.00237 1.91175 A34 1.92413 -0.00004 0.00000 -0.00187 -0.00068 1.92346 A35 1.91153 0.00005 0.00000 0.00028 0.00157 1.91310 A36 1.85623 -0.00002 0.00000 -0.00217 -0.00282 1.85341 A37 1.93957 0.00033 0.00000 0.02862 0.02294 1.96250 A38 1.92527 -0.00011 0.00000 -0.01385 -0.01182 1.91345 A39 1.91897 -0.00002 0.00000 0.00393 0.00501 1.92399 A40 1.91845 -0.00013 0.00000 -0.01674 -0.01492 1.90353 A41 1.90994 -0.00012 0.00000 -0.00174 -0.00019 1.90975 A42 1.84951 0.00004 0.00000 -0.00179 -0.00257 1.84695 A43 2.22881 -0.00004 0.00000 -0.00240 -0.00064 2.22817 A44 1.88410 0.00052 0.00000 0.00325 0.00543 1.88953 A45 2.16211 -0.00048 0.00000 -0.00346 -0.00768 2.15442 A46 2.10460 0.00017 0.00000 -0.00396 -0.00917 2.09543 A47 2.15439 -0.00063 0.00000 -0.02359 -0.02086 2.13353 A48 2.00597 0.00046 0.00000 0.02151 0.02333 2.02930 A49 1.97030 0.00015 0.00000 -0.01399 -0.02027 1.95003 A50 1.91405 -0.00002 0.00000 -0.00813 -0.00604 1.90801 A51 1.90364 -0.00006 0.00000 0.01147 0.01330 1.91694 A52 1.91305 -0.00003 0.00000 0.00601 0.00675 1.91980 A53 1.91516 -0.00009 0.00000 0.00166 0.00435 1.91952 A54 1.84332 0.00005 0.00000 0.00422 0.00340 1.84671 A55 1.94416 -0.00011 0.00000 -0.01500 -0.02025 1.92392 A56 1.91073 0.00011 0.00000 -0.00068 0.00093 1.91166 A57 1.92100 -0.00006 0.00000 0.00787 0.00934 1.93033 A58 1.91282 -0.00002 0.00000 -0.00126 -0.00070 1.91212 A59 1.91688 0.00009 0.00000 0.00792 0.01046 1.92734 A60 1.85618 -0.00001 0.00000 0.00195 0.00111 1.85729 D1 -0.23536 -0.00006 0.00000 -0.03496 -0.03497 -0.27033 D2 1.87364 -0.00011 0.00000 -0.04506 -0.04507 1.82857 D3 -2.36944 -0.00009 0.00000 -0.04462 -0.04460 -2.41404 D4 1.88943 -0.00006 0.00000 -0.03709 -0.03713 1.85230 D5 -2.28475 -0.00012 0.00000 -0.04720 -0.04723 -2.33199 D6 -0.24465 -0.00009 0.00000 -0.04676 -0.04676 -0.29141 D7 -2.37507 -0.00007 0.00000 -0.03823 -0.03825 -2.41332 D8 -0.26607 -0.00012 0.00000 -0.04834 -0.04835 -0.31442 D9 1.77404 -0.00010 0.00000 -0.04790 -0.04788 1.72615 D10 0.88290 0.00005 0.00000 0.00690 0.00681 0.88971 D11 3.02627 0.00004 0.00000 0.00186 0.00180 3.02807 D12 -1.23802 0.00004 0.00000 0.00232 0.00229 -1.23573 D13 -1.23699 0.00005 0.00000 0.00759 0.00755 -1.22944 D14 0.90638 0.00004 0.00000 0.00254 0.00254 0.90892 D15 2.92527 0.00004 0.00000 0.00301 0.00303 2.92830 D16 3.02608 0.00005 0.00000 0.00881 0.00875 3.03483 D17 -1.11373 0.00003 0.00000 0.00377 0.00374 -1.11000 D18 0.90516 0.00003 0.00000 0.00423 0.00423 0.90939 D19 -0.78678 -0.00002 0.00000 0.03083 0.03089 -0.75589 D20 1.75445 0.00007 0.00000 0.02649 0.02649 1.78094 D21 -2.88991 0.00003 0.00000 0.03857 0.03862 -2.85130 D22 -0.34868 0.00012 0.00000 0.03423 0.03421 -0.31446 D23 1.29879 0.00006 0.00000 0.04255 0.04256 1.34135 D24 -2.44316 0.00015 0.00000 0.03821 0.03816 -2.40500 D25 1.37393 0.00016 0.00000 0.01213 0.01200 1.38592 D26 -1.45955 0.00022 0.00000 -0.00393 -0.00398 -1.46353 D27 -1.14006 -0.00003 0.00000 0.01357 0.01352 -1.12654 D28 2.30965 0.00004 0.00000 -0.00249 -0.00246 2.30719 D29 -0.63396 -0.00008 0.00000 -0.03929 -0.03926 -0.67322 D30 1.46299 -0.00005 0.00000 -0.03982 -0.03984 1.42315 D31 -2.73209 -0.00007 0.00000 -0.03809 -0.03805 -2.77013 D32 2.09208 -0.00005 0.00000 -0.02020 -0.02019 2.07189 D33 -2.09416 -0.00002 0.00000 -0.02072 -0.02077 -2.11493 D34 -0.00605 -0.00004 0.00000 -0.01899 -0.01897 -0.02502 D35 2.62150 -0.00008 0.00000 -0.01712 -0.01762 2.60388 D36 -0.38598 -0.00005 0.00000 0.00433 0.00482 -0.38116 D37 -0.12887 -0.00006 0.00000 -0.03414 -0.03462 -0.16349 D38 -3.13634 -0.00003 0.00000 -0.01268 -0.01218 3.13466 D39 -0.41621 0.00006 0.00000 0.03194 0.03193 -0.38428 D40 -2.55677 0.00006 0.00000 0.03671 0.03669 -2.52007 D41 1.70693 0.00006 0.00000 0.03629 0.03625 1.74318 D42 -2.54537 0.00001 0.00000 0.03239 0.03242 -2.51295 D43 1.59726 0.00001 0.00000 0.03715 0.03718 1.63444 D44 -0.42223 0.00001 0.00000 0.03674 0.03674 -0.38549 D45 1.68467 -0.00001 0.00000 0.03076 0.03074 1.71541 D46 -0.45589 -0.00001 0.00000 0.03552 0.03550 -0.42039 D47 -2.47538 -0.00001 0.00000 0.03510 0.03506 -2.44032 D48 0.73979 0.00000 0.00000 -0.15648 -0.15686 0.58293 D49 2.87213 -0.00001 0.00000 -0.16780 -0.16856 2.70357 D50 -1.37750 -0.00005 0.00000 -0.17582 -0.17569 -1.55319 D51 2.87338 -0.00001 0.00000 -0.15477 -0.15495 2.71843 D52 -1.27748 -0.00003 0.00000 -0.16610 -0.16665 -1.44412 D53 0.75609 -0.00007 0.00000 -0.17412 -0.17378 0.58231 D54 -1.37442 0.00004 0.00000 -0.15898 -0.15850 -1.53292 D55 0.75792 0.00002 0.00000 -0.17031 -0.17020 0.58772 D56 2.79148 -0.00002 0.00000 -0.17833 -0.17733 2.61415 D57 -1.08951 0.00009 0.00000 -0.01188 -0.00979 -1.09930 D58 1.02887 0.00006 0.00000 -0.02372 -0.02305 1.00582 D59 3.06317 0.00009 0.00000 -0.01722 -0.01570 3.04747 D60 3.06288 0.00000 0.00000 -0.01469 -0.01335 3.04953 D61 -1.10193 -0.00003 0.00000 -0.02653 -0.02661 -1.12854 D62 0.93237 -0.00001 0.00000 -0.02003 -0.01926 0.91311 D63 1.02622 0.00001 0.00000 -0.01114 -0.01046 1.01576 D64 -3.13859 -0.00001 0.00000 -0.02298 -0.02372 3.12088 D65 -1.10429 0.00001 0.00000 -0.01648 -0.01637 -1.12066 D66 -3.00780 0.00000 0.00000 0.19301 0.19375 -2.81404 D67 -0.02003 0.00005 0.00000 0.16888 0.16920 0.14917 D68 1.13910 0.00001 0.00000 0.20276 0.20376 1.34286 D69 -2.15632 0.00006 0.00000 0.17862 0.17920 -1.97712 D70 -0.88522 0.00011 0.00000 0.21544 0.21532 -0.66990 D71 2.10254 0.00015 0.00000 0.19131 0.19077 2.29331 D72 2.62094 0.00007 0.00000 -0.01603 -0.01468 2.60627 D73 -0.73506 0.00012 0.00000 -0.04853 -0.04718 -0.78225 D74 -0.39287 0.00006 0.00000 0.00435 0.00599 -0.38687 D75 2.53431 0.00011 0.00000 -0.02816 -0.02651 2.50780 D76 0.03527 -0.00003 0.00000 -0.18267 -0.18147 -0.14620 D77 2.17385 0.00001 0.00000 -0.19056 -0.19088 1.98297 D78 -2.09849 0.00002 0.00000 -0.18358 -0.18273 -2.28122 D79 -2.90924 0.00005 0.00000 -0.14776 -0.14592 -3.05516 D80 -0.77067 0.00009 0.00000 -0.15565 -0.15532 -0.92599 D81 1.24018 0.00010 0.00000 -0.14867 -0.14718 1.09300 D82 0.68036 0.00020 0.00000 0.18511 0.18467 0.86504 D83 -1.43679 0.00015 0.00000 0.19664 0.19699 -1.23981 D84 2.81325 0.00011 0.00000 0.19045 0.18996 3.00321 D85 -1.45877 0.00015 0.00000 0.20089 0.20143 -1.25735 D86 2.70725 0.00010 0.00000 0.21243 0.21374 2.92099 D87 0.67411 0.00007 0.00000 0.20623 0.20671 0.88083 D88 2.80765 0.00016 0.00000 0.19145 0.19093 2.99858 D89 0.69049 0.00011 0.00000 0.20299 0.20324 0.89373 D90 -1.34265 0.00008 0.00000 0.19679 0.19622 -1.14643 Item Value Threshold Converged? Maximum Force 0.001907 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.598371 0.001800 NO RMS Displacement 0.126468 0.001200 NO Predicted change in Energy=-4.533532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327429 -0.315976 -1.140861 2 6 0 -1.601818 -1.410705 -0.287835 3 6 0 -1.270377 -0.757150 1.015476 4 6 0 -0.754456 0.567420 0.822625 5 6 0 -1.772751 1.610143 0.561248 6 6 0 -2.834844 0.923468 -0.357876 7 1 0 -1.624688 0.029418 -1.921865 8 1 0 -2.258739 -2.284611 -0.135626 9 1 0 -2.253036 1.983847 1.483475 10 1 0 -3.217228 1.665575 -1.080137 11 6 0 2.764944 0.655798 -0.721660 12 6 0 1.452275 1.334875 -0.290956 13 6 0 0.600311 0.444369 0.560261 14 6 0 1.034815 -0.789868 1.063187 15 6 0 2.163312 -1.516041 0.397523 16 6 0 2.565484 -0.850343 -0.925305 17 1 0 3.145347 1.119245 -1.649583 18 1 0 1.680074 2.263475 0.271078 19 1 0 3.034685 -1.550800 1.085603 20 1 0 1.774297 -1.020126 -1.681286 21 1 0 -0.716367 -1.779087 -0.836403 22 1 0 -3.182466 -0.778270 -1.663349 23 1 0 -3.693350 0.618352 0.268259 24 1 0 -1.325950 2.487846 0.060823 25 1 0 0.875334 1.654865 -1.182588 26 1 0 3.540641 0.827007 0.049414 27 1 0 3.484437 -1.313277 -1.325989 28 1 0 1.877332 -2.572605 0.218507 29 1 0 0.745448 -1.149225 2.046608 30 1 0 -1.904563 -0.987516 1.861356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566077 0.000000 3 C 2.441676 1.495194 0.000000 4 C 2.666441 2.421595 1.434522 0.000000 5 C 2.629596 3.142560 2.462272 1.480714 0.000000 6 C 1.551372 2.640761 2.675468 2.418340 1.563443 7 H 1.105943 2.178195 3.061405 2.928989 2.947281 8 H 2.211502 1.103823 2.152912 3.363807 3.986343 9 H 3.490252 3.883891 2.949188 2.165348 1.104913 10 H 2.173010 3.563817 3.748523 3.300257 2.187174 11 C 5.201186 4.850489 4.614962 3.844320 4.811164 12 C 4.211153 4.106787 3.673713 2.588186 3.347061 13 C 3.470390 3.001656 2.269437 1.385413 2.643947 14 C 4.048097 3.026968 2.305918 2.258670 3.727522 15 C 4.896277 3.828448 3.570434 3.610386 5.029157 16 C 4.926724 4.252855 4.299900 4.010899 5.204240 17 H 5.680663 5.548926 5.488352 4.650245 5.414466 18 H 4.970635 4.958104 4.287594 3.017903 3.526052 19 H 5.935840 4.837677 4.378168 4.348977 5.777366 20 H 4.196671 3.673202 4.075748 3.896725 4.952658 21 H 2.197478 1.104832 2.186489 2.874007 3.815266 22 H 1.103539 2.188713 3.291297 3.726417 3.555369 23 H 2.173552 2.966618 2.884639 2.991156 2.181328 24 H 3.210674 3.923821 3.382965 2.143591 1.104726 25 H 3.760804 4.041607 3.905558 2.803504 3.171013 26 H 6.095688 5.618361 5.156425 4.371853 5.395128 27 H 5.899717 5.192036 5.329163 5.110946 6.304448 28 H 4.961881 3.702820 3.720094 4.141379 5.562010 29 H 4.505201 3.320791 2.297935 2.587415 4.020166 30 H 3.105332 2.211281 1.082023 2.195344 2.907832 6 7 8 9 10 6 C 0.000000 7 H 2.170222 0.000000 8 H 3.266965 2.991221 0.000000 9 H 2.203061 3.976300 4.565223 0.000000 10 H 1.103903 2.433454 4.173101 2.757367 0.000000 11 C 5.617971 4.593660 5.850370 5.639722 6.077379 12 C 4.307333 3.719111 5.186177 4.159219 4.747254 13 C 3.587869 3.359131 4.013198 3.371040 4.330803 14 C 4.464213 4.081020 3.810368 4.322048 5.357509 15 C 5.612788 4.702866 4.519898 5.738697 6.423112 16 C 5.712435 4.395982 5.094491 6.087117 6.308214 17 H 6.121234 4.900520 6.563722 6.301280 6.411326 18 H 4.751387 4.552084 6.030318 4.125222 5.115353 19 H 6.531233 5.766430 5.481807 6.372757 7.356760 20 H 5.174278 3.565463 4.500374 5.937928 5.699973 21 H 3.467092 2.296512 1.767923 4.680049 4.263732 22 H 2.172789 1.773658 2.335867 4.289013 2.512712 23 H 1.105520 3.069667 3.263193 2.327194 1.772440 24 H 2.213448 3.172408 4.866728 1.771283 2.356874 25 H 3.870467 3.072251 5.141791 4.123449 4.093858 26 H 6.389209 5.585939 6.584012 6.079598 6.902744 27 H 6.773003 5.316113 5.945126 7.189069 7.338005 28 H 5.895705 4.859615 4.161181 6.278642 6.753013 29 H 4.784986 4.770276 3.882832 4.373119 5.779484 30 H 3.072828 3.927499 2.407453 3.015498 4.173052 11 12 13 14 15 11 C 0.000000 12 C 1.539400 0.000000 13 C 2.524611 1.497803 0.000000 14 C 2.875582 2.553920 1.401809 0.000000 15 C 2.516230 3.017830 2.512501 1.497979 0.000000 16 C 1.532878 2.533142 2.783000 2.510120 1.534525 17 H 1.104776 2.181480 3.437452 3.931689 3.478472 18 H 2.178783 1.109086 2.135102 3.219735 3.812380 19 H 2.864967 3.567360 3.191059 2.139860 1.110835 20 H 2.170480 2.753679 2.923615 2.851663 2.172259 21 H 4.249865 3.833703 2.937357 2.766520 3.143933 22 H 6.189912 5.275383 4.555074 5.021912 5.776577 23 H 6.533828 5.225283 4.307095 4.997053 6.234808 24 H 4.550175 3.028468 2.852318 4.161893 5.321600 25 H 2.186598 1.109171 2.139734 3.323501 3.769653 26 H 1.107057 2.176018 3.008806 3.149791 2.740090 27 H 2.181774 3.494808 3.868519 3.461613 2.181049 28 H 3.477694 3.963411 3.293889 2.145104 1.109125 29 H 3.872955 3.483470 2.183995 1.086272 2.205532 30 H 5.583614 4.614575 3.165049 3.052226 4.355428 16 17 18 19 20 16 C 0.000000 17 H 2.177177 0.000000 18 H 3.451252 2.673055 0.000000 19 H 2.180490 3.823955 4.128815 0.000000 20 H 1.107389 2.541199 3.821339 3.086400 0.000000 21 H 3.411893 4.896368 4.828224 4.220973 2.737382 22 H 5.795587 6.606207 6.052976 6.841528 4.962693 23 H 6.538705 7.120168 5.619620 7.116160 6.031626 24 H 5.221035 4.979061 3.021709 6.031250 4.995232 25 H 3.032963 2.378640 1.769507 4.481493 2.865730 26 H 2.171293 1.768686 2.360992 2.642659 3.086615 27 H 1.104233 2.477269 4.312714 2.464644 1.771087 28 H 2.179000 4.327514 4.840386 1.770708 2.455609 29 H 3.497731 4.956541 3.958858 2.515035 3.869417 30 H 5.269308 6.501286 5.093873 5.031426 5.107385 21 22 23 24 25 21 H 0.000000 22 H 2.786955 0.000000 23 H 3.978746 2.437759 0.000000 24 H 4.402650 4.133635 3.023677 0.000000 25 H 3.800708 4.755736 4.904304 2.661876 0.000000 26 H 5.069370 7.121141 7.240308 5.142200 3.050744 27 H 4.254812 6.696838 7.602200 6.285826 3.954472 28 H 2.910288 5.688811 6.420061 5.991164 4.564928 29 H 3.293232 5.415709 5.098018 4.632744 4.278727 30 H 3.052260 3.755045 2.883839 3.956621 4.896489 26 27 28 29 30 26 H 0.000000 27 H 2.544741 0.000000 28 H 3.788476 2.560109 0.000000 29 H 3.963254 4.347802 2.578589 0.000000 30 H 6.018793 6.269498 4.417487 2.661396 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.226904 -0.501545 1.266568 2 6 0 1.388200 -1.563093 0.477714 3 6 0 1.192114 -0.991670 -0.889997 4 6 0 0.854648 0.401459 -0.833767 5 6 0 1.995796 1.319589 -0.616205 6 6 0 2.923653 0.584161 0.404863 7 1 0 1.551951 0.002801 1.982937 8 1 0 1.925108 -2.526359 0.430034 9 1 0 2.552794 1.541755 -1.544229 10 1 0 3.378983 1.331249 1.078017 11 6 0 -2.669611 1.093574 0.537137 12 6 0 -1.263307 1.551386 0.109974 13 6 0 -0.512258 0.482886 -0.623271 14 6 0 -1.093303 -0.723305 -1.038673 15 6 0 -2.331457 -1.230778 -0.365333 16 6 0 -2.683345 -0.401156 0.876709 17 1 0 -3.014255 1.685058 1.404257 18 1 0 -1.344106 2.447451 -0.538572 19 1 0 -3.176092 -1.211871 -1.086574 20 1 0 -1.948136 -0.605235 1.679286 21 1 0 0.443174 -1.760105 1.015083 22 1 0 2.993400 -1.023867 1.864449 23 1 0 3.753155 0.112935 -0.153749 24 1 0 1.655870 2.290212 -0.212769 25 1 0 -0.678271 1.871340 0.996328 26 1 0 -3.388787 1.295651 -0.279886 27 1 0 -3.669457 -0.700407 1.273397 28 1 0 -2.197670 -2.295399 -0.084543 29 1 0 -0.822825 -1.205004 -1.973978 30 1 0 1.816959 -1.379254 -1.683798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7121612 0.6747876 0.6079872 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 417.2716902723 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002660 -0.001151 0.003775 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.908780753591E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055236 0.000018346 -0.000309108 2 6 -0.000806869 -0.000161292 0.000049629 3 6 0.001532733 -0.000789188 0.001260728 4 6 -0.005444030 0.001418934 0.002986383 5 6 -0.000484604 0.000025649 -0.001587303 6 6 -0.000102599 0.000362839 -0.000228921 7 1 0.000140709 0.000007130 0.000167565 8 1 0.000063172 0.000011651 -0.000106764 9 1 0.000029950 -0.000211233 -0.000066559 10 1 -0.000189572 -0.000112716 0.000045193 11 6 -0.000385549 0.001458349 0.000029952 12 6 -0.001210776 0.001529923 0.001452246 13 6 0.007298653 0.003850914 -0.006387270 14 6 -0.000308315 -0.003025210 0.003094439 15 6 -0.002193606 -0.001926461 0.002148712 16 6 0.000864232 -0.000734120 -0.001274173 17 1 -0.000280430 0.000313591 0.000080736 18 1 -0.000248314 0.000340045 -0.000182297 19 1 -0.000033962 -0.000303743 -0.000202968 20 1 0.000086886 -0.000235998 -0.000453977 21 1 -0.000320414 0.000409895 0.000093047 22 1 0.000018144 0.000147158 -0.000038340 23 1 0.000115691 -0.000067264 0.000145691 24 1 -0.000198752 0.000054712 -0.000009320 25 1 0.000355996 -0.000537511 -0.000068869 26 1 0.000155380 -0.000009680 -0.000082924 27 1 0.000182701 0.000064018 0.000221923 28 1 -0.000193960 0.000076091 0.000257447 29 1 0.000729264 -0.001550046 -0.000635999 30 1 0.000773004 -0.000424784 -0.000398901 ------------------------------------------------------------------- Cartesian Forces: Max 0.007298653 RMS 0.001516907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005152213 RMS 0.000837849 Search for a saddle point. Step number 38 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 28 29 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04642 0.00039 0.00108 0.00153 0.00524 Eigenvalues --- 0.01031 0.01161 0.01793 0.01899 0.02516 Eigenvalues --- 0.02976 0.03066 0.03069 0.03155 0.03168 Eigenvalues --- 0.03276 0.03344 0.03387 0.03413 0.03534 Eigenvalues --- 0.03723 0.03949 0.04051 0.04516 0.04666 Eigenvalues --- 0.04748 0.05926 0.06040 0.06602 0.06635 Eigenvalues --- 0.06758 0.06812 0.06861 0.07273 0.07321 Eigenvalues --- 0.07391 0.07464 0.07657 0.08418 0.08853 Eigenvalues --- 0.09183 0.09566 0.09588 0.09750 0.09893 Eigenvalues --- 0.12501 0.13397 0.14097 0.15362 0.16323 Eigenvalues --- 0.16741 0.20366 0.22271 0.23950 0.24514 Eigenvalues --- 0.24748 0.24862 0.25151 0.25296 0.25400 Eigenvalues --- 0.25404 0.25436 0.25441 0.25463 0.25471 Eigenvalues --- 0.26107 0.26538 0.27047 0.27167 0.27449 Eigenvalues --- 0.27692 0.31288 0.31413 0.34375 0.34448 Eigenvalues --- 0.34518 0.34957 0.38116 0.39412 0.43133 Eigenvalues --- 0.43738 0.49787 0.54398 0.64516 Eigenvectors required to have negative eigenvalues: D73 D26 A17 D37 A44 1 0.30042 0.28326 0.27440 0.26864 0.23946 D66 D70 D68 A18 D72 1 -0.22474 -0.21852 -0.21727 -0.17906 0.17135 RFO step: Lambda0=1.920948046D-04 Lambda=-9.66026993D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05048037 RMS(Int)= 0.00131499 Iteration 2 RMS(Cart)= 0.00175377 RMS(Int)= 0.00022805 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00022805 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95946 0.00024 0.00000 -0.00016 -0.00018 2.95928 R2 2.93167 -0.00006 0.00000 -0.00151 -0.00154 2.93012 R3 2.08993 -0.00003 0.00000 0.00008 0.00008 2.09001 R4 2.08539 -0.00006 0.00000 -0.00063 -0.00063 2.08476 R5 2.82551 0.00027 0.00000 0.00257 0.00259 2.82810 R6 2.08592 -0.00006 0.00000 -0.00053 -0.00053 2.08539 R7 2.08783 -0.00044 0.00000 -0.00124 -0.00124 2.08659 R8 2.71085 0.00028 0.00000 -0.00209 -0.00207 2.70879 R9 2.04473 -0.00067 0.00000 -0.00277 -0.00277 2.04196 R10 2.79814 0.00084 0.00000 0.00195 0.00198 2.80012 R11 2.61805 0.00515 0.00000 0.01490 0.01490 2.63295 R12 2.95448 -0.00006 0.00000 -0.00134 -0.00136 2.95312 R13 2.08798 -0.00014 0.00000 -0.00004 -0.00004 2.08794 R14 2.08763 -0.00003 0.00000 -0.00051 -0.00051 2.08712 R15 2.08607 -0.00004 0.00000 -0.00077 -0.00077 2.08530 R16 2.08913 0.00001 0.00000 0.00053 0.00053 2.08966 R17 2.90904 0.00036 0.00000 -0.00041 -0.00046 2.90859 R18 2.89672 0.00261 0.00000 0.00532 0.00539 2.90211 R19 2.08772 -0.00003 0.00000 0.00000 0.00000 2.08772 R20 2.09203 0.00005 0.00000 -0.00018 -0.00018 2.09185 R21 2.83044 -0.00130 0.00000 -0.00740 -0.00733 2.82311 R22 2.09587 0.00014 0.00000 -0.00054 -0.00054 2.09533 R23 2.09603 -0.00028 0.00000 0.00003 0.00003 2.09606 R24 2.64903 0.00487 0.00000 0.00285 0.00297 2.65201 R25 2.83077 -0.00140 0.00000 -0.00231 -0.00235 2.82842 R26 2.05276 -0.00026 0.00000 -0.00100 -0.00100 2.05176 R27 2.89983 0.00254 0.00000 0.00727 0.00708 2.90692 R28 2.09917 -0.00014 0.00000 -0.00091 -0.00091 2.09826 R29 2.09594 -0.00006 0.00000 0.00029 0.00029 2.09624 R30 2.09266 0.00028 0.00000 -0.00020 -0.00020 2.09246 R31 2.08670 0.00004 0.00000 0.00034 0.00034 2.08704 A1 2.02096 0.00039 0.00000 -0.00479 -0.00490 2.01606 A2 1.88447 -0.00016 0.00000 -0.00055 -0.00053 1.88393 A3 1.90080 -0.00006 0.00000 0.00227 0.00232 1.90312 A4 1.89097 -0.00020 0.00000 0.00041 0.00045 1.89142 A5 1.89677 -0.00009 0.00000 0.00185 0.00188 1.89864 A6 1.86378 0.00009 0.00000 0.00122 0.00120 1.86498 A7 1.84621 0.00044 0.00000 0.00325 0.00319 1.84941 A8 1.93135 0.00008 0.00000 0.00046 0.00048 1.93183 A9 1.91129 -0.00050 0.00000 -0.00417 -0.00416 1.90714 A10 1.93669 -0.00012 0.00000 -0.00080 -0.00078 1.93592 A11 1.98328 -0.00004 0.00000 -0.00045 -0.00043 1.98284 A12 1.85610 0.00013 0.00000 0.00158 0.00157 1.85767 A13 1.94566 -0.00069 0.00000 0.00084 0.00079 1.94645 A14 2.04704 -0.00022 0.00000 -0.00255 -0.00253 2.04452 A15 2.10886 0.00065 0.00000 0.00415 0.00416 2.11302 A16 2.01156 0.00070 0.00000 0.00409 0.00403 2.01559 A17 1.87040 -0.00253 0.00000 -0.00135 -0.00142 1.86898 A18 2.34845 0.00187 0.00000 -0.00821 -0.00824 2.34022 A19 1.83554 0.00007 0.00000 0.00143 0.00140 1.83693 A20 1.97118 -0.00025 0.00000 -0.00168 -0.00166 1.96953 A21 1.94047 0.00028 0.00000 0.00075 0.00075 1.94122 A22 1.92191 0.00001 0.00000 -0.00123 -0.00124 1.92066 A23 1.93628 -0.00016 0.00000 0.00009 0.00012 1.93640 A24 1.85999 0.00004 0.00000 0.00058 0.00058 1.86057 A25 2.01022 -0.00036 0.00000 -0.00633 -0.00640 2.00382 A26 1.89670 0.00002 0.00000 0.00339 0.00342 1.90012 A27 1.89583 0.00019 0.00000 0.00016 0.00016 1.89599 A28 1.90149 0.00019 0.00000 0.00368 0.00372 1.90521 A29 1.89209 0.00005 0.00000 -0.00067 -0.00068 1.89142 A30 1.86200 -0.00006 0.00000 0.00017 0.00016 1.86217 A31 1.93869 0.00031 0.00000 0.00456 0.00390 1.94259 A32 1.92150 -0.00046 0.00000 -0.00397 -0.00361 1.91789 A33 1.91175 0.00008 0.00000 0.00119 0.00123 1.91298 A34 1.92346 0.00017 0.00000 -0.00201 -0.00179 1.92167 A35 1.91310 -0.00017 0.00000 -0.00142 -0.00124 1.91186 A36 1.85341 0.00004 0.00000 0.00150 0.00139 1.85481 A37 1.96250 -0.00137 0.00000 -0.00800 -0.00889 1.95361 A38 1.91345 0.00052 0.00000 0.00488 0.00519 1.91864 A39 1.92399 0.00009 0.00000 -0.00408 -0.00391 1.92008 A40 1.90353 0.00053 0.00000 0.00573 0.00604 1.90956 A41 1.90975 0.00046 0.00000 0.00060 0.00081 1.91056 A42 1.84695 -0.00015 0.00000 0.00158 0.00147 1.84842 A43 2.22817 0.00188 0.00000 0.00062 0.00086 2.22903 A44 1.88953 -0.00406 0.00000 -0.00661 -0.00631 1.88321 A45 2.15442 0.00218 0.00000 0.00820 0.00754 2.16197 A46 2.09543 -0.00079 0.00000 0.00631 0.00529 2.10072 A47 2.13353 0.00211 0.00000 0.01372 0.01418 2.14771 A48 2.02930 -0.00128 0.00000 -0.01464 -0.01439 2.01492 A49 1.95003 -0.00065 0.00000 0.01123 0.00996 1.95999 A50 1.90801 -0.00007 0.00000 0.00170 0.00216 1.91018 A51 1.91694 0.00039 0.00000 -0.00520 -0.00486 1.91208 A52 1.91980 0.00022 0.00000 -0.00453 -0.00440 1.91540 A53 1.91952 0.00032 0.00000 -0.00254 -0.00198 1.91754 A54 1.84671 -0.00019 0.00000 -0.00140 -0.00158 1.84513 A55 1.92392 0.00092 0.00000 0.01486 0.01373 1.93764 A56 1.91166 -0.00063 0.00000 -0.00262 -0.00225 1.90941 A57 1.93033 0.00008 0.00000 -0.00575 -0.00545 1.92488 A58 1.91212 -0.00008 0.00000 -0.00059 -0.00045 1.91167 A59 1.92734 -0.00045 0.00000 -0.00685 -0.00632 1.92102 A60 1.85729 0.00011 0.00000 0.00038 0.00018 1.85747 D1 -0.27033 0.00007 0.00000 -0.02136 -0.02138 -0.29171 D2 1.82857 0.00023 0.00000 -0.02012 -0.02012 1.80844 D3 -2.41404 0.00013 0.00000 -0.02044 -0.02043 -2.43447 D4 1.85230 -0.00005 0.00000 -0.02450 -0.02452 1.82778 D5 -2.33199 0.00012 0.00000 -0.02325 -0.02326 -2.35525 D6 -0.29141 0.00002 0.00000 -0.02357 -0.02357 -0.31498 D7 -2.41332 -0.00005 0.00000 -0.02217 -0.02218 -2.43550 D8 -0.31442 0.00011 0.00000 -0.02092 -0.02092 -0.33534 D9 1.72615 0.00002 0.00000 -0.02124 -0.02123 1.70493 D10 0.88971 -0.00002 0.00000 0.02350 0.02347 0.91318 D11 3.02807 -0.00001 0.00000 0.02650 0.02648 3.05455 D12 -1.23573 0.00003 0.00000 0.02861 0.02860 -1.20713 D13 -1.22944 0.00007 0.00000 0.02718 0.02716 -1.20228 D14 0.90892 0.00008 0.00000 0.03017 0.03017 0.93909 D15 2.92830 0.00012 0.00000 0.03228 0.03229 2.96060 D16 3.03483 0.00012 0.00000 0.02454 0.02451 3.05934 D17 -1.11000 0.00012 0.00000 0.02754 0.02752 -1.08248 D18 0.90939 0.00016 0.00000 0.02964 0.02964 0.93903 D19 -0.75589 0.00043 0.00000 0.01619 0.01621 -0.73968 D20 1.78094 0.00028 0.00000 0.02134 0.02135 1.80229 D21 -2.85130 0.00013 0.00000 0.01411 0.01412 -2.83718 D22 -0.31446 -0.00002 0.00000 0.01925 0.01926 -0.29520 D23 1.34135 0.00008 0.00000 0.01296 0.01296 1.35431 D24 -2.40500 -0.00007 0.00000 0.01810 0.01809 -2.38690 D25 1.38592 -0.00073 0.00000 -0.01361 -0.01363 1.37229 D26 -1.46353 -0.00117 0.00000 0.00269 0.00275 -1.46077 D27 -1.12654 -0.00021 0.00000 -0.01627 -0.01630 -1.14284 D28 2.30719 -0.00065 0.00000 0.00003 0.00008 2.30728 D29 -0.67322 0.00020 0.00000 0.01030 0.01034 -0.66288 D30 1.42315 0.00011 0.00000 0.00878 0.00880 1.43194 D31 -2.77013 0.00020 0.00000 0.00891 0.00893 -2.76120 D32 2.07189 -0.00028 0.00000 -0.00919 -0.00915 2.06274 D33 -2.11493 -0.00036 0.00000 -0.01070 -0.01069 -2.12562 D34 -0.02502 -0.00028 0.00000 -0.01057 -0.01056 -0.03558 D35 2.60388 0.00070 0.00000 0.01319 0.01309 2.61697 D36 -0.38116 0.00053 0.00000 -0.00304 -0.00289 -0.38405 D37 -0.16349 0.00071 0.00000 0.03054 0.03039 -0.13310 D38 3.13466 0.00054 0.00000 0.01432 0.01441 -3.13411 D39 -0.38428 -0.00030 0.00000 -0.01742 -0.01741 -0.40169 D40 -2.52007 -0.00021 0.00000 -0.02025 -0.02025 -2.54032 D41 1.74318 -0.00027 0.00000 -0.02206 -0.02207 1.72111 D42 -2.51295 -0.00005 0.00000 -0.01560 -0.01558 -2.52853 D43 1.63444 0.00003 0.00000 -0.01843 -0.01842 1.61602 D44 -0.38549 -0.00002 0.00000 -0.02024 -0.02024 -0.40573 D45 1.71541 -0.00001 0.00000 -0.01561 -0.01560 1.69981 D46 -0.42039 0.00008 0.00000 -0.01844 -0.01843 -0.43883 D47 -2.44032 0.00002 0.00000 -0.02025 -0.02025 -2.46058 D48 0.58293 -0.00016 0.00000 0.05694 0.05681 0.63975 D49 2.70357 -0.00004 0.00000 0.06230 0.06214 2.76571 D50 -1.55319 0.00014 0.00000 0.06471 0.06469 -1.48850 D51 2.71843 -0.00005 0.00000 0.05475 0.05469 2.77312 D52 -1.44412 0.00007 0.00000 0.06010 0.06002 -1.38410 D53 0.58231 0.00026 0.00000 0.06252 0.06257 0.64488 D54 -1.53292 -0.00021 0.00000 0.05496 0.05501 -1.47790 D55 0.58772 -0.00009 0.00000 0.06032 0.06034 0.64806 D56 2.61415 0.00009 0.00000 0.06273 0.06289 2.67704 D57 -1.09930 -0.00013 0.00000 0.01366 0.01404 -1.08526 D58 1.00582 -0.00004 0.00000 0.02062 0.02075 1.02656 D59 3.04747 -0.00024 0.00000 0.01611 0.01643 3.06390 D60 3.04953 0.00012 0.00000 0.01699 0.01720 3.06673 D61 -1.12854 0.00020 0.00000 0.02395 0.02391 -1.10463 D62 0.91311 0.00001 0.00000 0.01944 0.01960 0.93271 D63 1.01576 0.00007 0.00000 0.01718 0.01728 1.03304 D64 3.12088 0.00016 0.00000 0.02414 0.02399 -3.13832 D65 -1.12066 -0.00004 0.00000 0.01963 0.01968 -1.10098 D66 -2.81404 0.00011 0.00000 -0.08329 -0.08316 -2.89721 D67 0.14917 -0.00019 0.00000 -0.06613 -0.06606 0.08310 D68 1.34286 -0.00001 0.00000 -0.08819 -0.08805 1.25481 D69 -1.97712 -0.00032 0.00000 -0.07103 -0.07095 -2.04806 D70 -0.66990 -0.00038 0.00000 -0.09358 -0.09362 -0.76352 D71 2.29331 -0.00069 0.00000 -0.07642 -0.07652 2.21679 D72 2.60627 -0.00001 0.00000 0.00931 0.00947 2.61573 D73 -0.78225 0.00001 0.00000 0.03353 0.03388 -0.74837 D74 -0.38687 -0.00018 0.00000 -0.00533 -0.00509 -0.39196 D75 2.50780 -0.00015 0.00000 0.01890 0.01932 2.52712 D76 -0.14620 0.00027 0.00000 0.07874 0.07897 -0.06724 D77 1.98297 0.00007 0.00000 0.08162 0.08155 2.06452 D78 -2.28122 0.00002 0.00000 0.07799 0.07815 -2.20307 D79 -3.05516 -0.00022 0.00000 0.05221 0.05263 -3.00254 D80 -0.92599 -0.00042 0.00000 0.05509 0.05521 -0.87078 D81 1.09300 -0.00046 0.00000 0.05145 0.05181 1.14481 D82 0.86504 -0.00086 0.00000 -0.08550 -0.08550 0.77954 D83 -1.23981 -0.00061 0.00000 -0.09125 -0.09115 -1.33096 D84 3.00321 -0.00043 0.00000 -0.08733 -0.08741 2.91580 D85 -1.25735 -0.00048 0.00000 -0.09208 -0.09190 -1.34925 D86 2.92099 -0.00023 0.00000 -0.09783 -0.09755 2.82344 D87 0.88083 -0.00005 0.00000 -0.09391 -0.09382 0.78701 D88 2.99858 -0.00057 0.00000 -0.08625 -0.08630 2.91228 D89 0.89373 -0.00032 0.00000 -0.09200 -0.09195 0.80178 D90 -1.14643 -0.00014 0.00000 -0.08808 -0.08821 -1.23464 Item Value Threshold Converged? Maximum Force 0.005152 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.249300 0.001800 NO RMS Displacement 0.050478 0.001200 NO Predicted change in Energy=-4.796882D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.347727 -0.315110 -1.122677 2 6 0 -1.629471 -1.410281 -0.264180 3 6 0 -1.270740 -0.749281 1.029690 4 6 0 -0.755424 0.571809 0.820191 5 6 0 -1.770974 1.617537 0.554249 6 6 0 -2.850168 0.924762 -0.338784 7 1 0 -1.639308 0.027430 -1.899858 8 1 0 -2.297067 -2.272424 -0.094402 9 1 0 -2.236699 2.007776 1.477069 10 1 0 -3.253960 1.660451 -1.055315 11 6 0 2.787265 0.676372 -0.689360 12 6 0 1.440209 1.329109 -0.331054 13 6 0 0.600480 0.440651 0.527615 14 6 0 1.033419 -0.794655 1.033647 15 6 0 2.148757 -1.536701 0.366109 16 6 0 2.632580 -0.834889 -0.914384 17 1 0 3.207709 1.153713 -1.592633 18 1 0 1.613709 2.290895 0.192683 19 1 0 2.995506 -1.647910 1.075707 20 1 0 1.906221 -1.012723 -1.730993 21 1 0 -0.757089 -1.795500 -0.820738 22 1 0 -3.202492 -0.773276 -1.648535 23 1 0 -3.692200 0.616297 0.308227 24 1 0 -1.325644 2.484398 0.034579 25 1 0 0.883376 1.582868 -1.256171 26 1 0 3.515616 0.856909 0.124444 27 1 0 3.590325 -1.272446 -1.247548 28 1 0 1.818259 -2.568608 0.128530 29 1 0 0.742951 -1.169073 2.010518 30 1 0 -1.886744 -0.977995 1.887498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565984 0.000000 3 C 2.445626 1.496565 0.000000 4 C 2.663979 2.422498 1.433428 0.000000 5 C 2.622947 3.139671 2.465381 1.481760 0.000000 6 C 1.550554 2.635924 2.677636 2.419866 1.562724 7 H 1.105984 2.177740 3.053091 2.911402 2.927186 8 H 2.211559 1.103540 2.153345 3.361964 3.978608 9 H 3.488095 3.883785 2.955434 2.165102 1.104891 10 H 2.174544 3.562900 3.753294 3.308375 2.189015 11 C 5.247756 4.903312 4.631957 3.852314 4.817665 12 C 4.204590 4.114811 3.677033 2.592233 3.343448 13 C 3.462161 3.004259 2.273649 1.393298 2.647558 14 C 4.038792 3.025613 2.304609 2.261138 3.730028 15 C 4.891537 3.832526 3.571180 3.617496 5.034770 16 C 5.011687 4.349589 4.361497 4.057847 5.250006 17 H 5.765516 5.633575 5.527610 4.676191 5.441647 18 H 4.920813 4.942231 4.273557 2.993629 3.469901 19 H 5.929535 4.821014 4.360104 4.365996 5.801241 20 H 4.353480 3.848470 4.217091 4.012934 5.065803 21 H 2.193821 1.104175 2.186891 2.880417 3.816723 22 H 1.103207 2.190116 3.302292 3.727197 3.552111 23 H 2.173157 2.947799 2.872069 2.981398 2.180394 24 H 3.197052 3.917920 3.383776 2.144839 1.104456 25 H 3.749689 4.032045 3.912070 2.831817 3.213160 26 H 6.108005 5.635876 5.129183 4.336719 5.358294 27 H 6.016024 5.313406 5.393464 5.153868 6.351535 28 H 4.898898 3.658249 3.696479 4.118793 5.530609 29 H 4.483129 3.295575 2.278859 2.587021 4.025634 30 H 3.116580 2.209701 1.080559 2.195659 2.920230 6 7 8 9 10 6 C 0.000000 7 H 2.169871 0.000000 8 H 3.253866 2.996939 0.000000 9 H 2.201496 3.960086 4.559965 0.000000 10 H 1.103496 2.446858 4.160109 2.751077 0.000000 11 C 5.653783 4.634758 5.907607 5.630832 6.131782 12 C 4.309396 3.693093 5.195602 4.153258 4.761257 13 C 3.590541 3.328667 4.017892 3.377415 4.341692 14 C 4.463430 4.052745 3.814241 4.329424 5.364040 15 C 5.616488 4.683006 4.529759 5.747154 6.436737 16 C 5.786900 4.468084 5.200029 6.124514 6.395150 17 H 6.190512 4.985627 6.654749 6.308255 6.503743 18 H 4.698401 4.481531 6.016682 4.068839 5.064500 19 H 6.541509 5.756930 5.456236 6.395397 7.385279 20 H 5.321216 3.698812 4.683259 6.048047 5.850631 21 H 3.465990 2.294751 1.768206 4.683382 4.270011 22 H 2.173227 1.774214 2.341489 4.293764 2.505512 23 H 1.105799 3.071932 3.233143 2.328280 1.772444 24 H 2.212700 3.142789 4.856713 1.771431 2.363295 25 H 3.900520 3.032764 5.131102 4.169655 4.142936 26 H 6.382977 5.599917 6.605142 6.020234 6.918430 27 H 6.865386 5.428098 6.082030 7.220637 7.448697 28 H 5.849464 4.775828 4.131989 6.261352 6.709235 29 H 4.776387 4.732633 3.858728 4.388081 5.777615 30 H 3.083018 3.926342 2.402465 3.034097 4.182203 11 12 13 14 15 11 C 0.000000 12 C 1.539159 0.000000 13 C 2.513687 1.493926 0.000000 14 C 2.865074 2.557002 1.403383 0.000000 15 C 2.533653 3.033306 2.516578 1.496737 0.000000 16 C 1.535732 2.538682 2.799248 2.520667 1.538274 17 H 1.104776 2.178624 3.435339 3.926961 3.492331 18 H 2.182181 1.108799 2.135934 3.250319 3.868700 19 H 2.925938 3.641506 3.224692 2.140000 1.110352 20 H 2.171240 2.767882 2.986397 2.907331 2.175136 21 H 4.323177 3.851115 2.943029 2.765204 3.149528 22 H 6.236881 5.264071 4.546629 5.013731 5.768663 23 H 6.556085 5.220958 4.301870 4.984826 6.225394 24 H 4.550722 3.019656 2.851305 4.161190 5.324530 25 H 2.183530 1.109187 2.136956 3.304299 3.736936 26 H 1.106962 2.176641 2.972177 3.116988 2.766961 27 H 2.180452 3.497291 3.876219 3.459755 2.179870 28 H 3.483936 3.942884 3.270763 2.140589 1.109281 29 H 3.856712 3.494287 2.193287 1.085742 2.194430 30 H 5.587798 4.616635 3.169877 3.047954 4.348799 16 17 18 19 20 16 C 0.000000 17 H 2.178378 0.000000 18 H 3.469037 2.649787 0.000000 19 H 2.180179 3.874810 4.266530 0.000000 20 H 1.107281 2.531098 3.834055 3.076942 0.000000 21 H 3.524400 5.001331 4.831804 4.207167 2.921391 22 H 5.881397 6.693810 5.997917 6.826540 5.114986 23 H 6.603299 7.177105 5.565096 7.102188 6.176928 24 H 5.252212 4.996983 2.949955 6.068958 5.078588 25 H 3.003677 2.387447 1.770272 4.509620 2.829975 26 H 2.172809 1.769535 2.382902 2.729383 3.086798 27 H 1.104414 2.480267 4.321883 2.427404 1.771265 28 H 2.180956 4.329970 4.864229 1.769390 2.426178 29 H 3.498203 4.945004 4.004262 2.485389 3.921294 30 H 5.319334 6.527553 5.080473 4.994413 5.242258 21 22 23 24 25 21 H 0.000000 22 H 2.776722 0.000000 23 H 3.963105 2.449418 0.000000 24 H 4.401403 4.119208 3.027420 0.000000 25 H 3.780754 4.732830 4.931277 2.712667 0.000000 26 H 5.117094 7.136801 7.214172 5.108287 3.059705 27 H 4.399518 6.822926 7.682640 6.318582 3.934522 28 H 2.851530 5.620419 6.367187 5.951960 4.475058 29 H 3.264742 5.395539 5.075027 4.640180 4.273657 30 H 3.046141 3.778443 2.880197 3.966902 4.910625 26 27 28 29 30 26 H 0.000000 27 H 2.534186 0.000000 28 H 3.822984 2.591108 0.000000 29 H 3.917849 4.328188 2.580090 0.000000 30 H 5.971660 6.317713 4.398985 2.639497 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.242553 -0.486643 1.264745 2 6 0 1.418466 -1.560801 0.477744 3 6 0 1.201342 -0.992471 -0.889577 4 6 0 0.859004 0.398317 -0.832736 5 6 0 1.993830 1.325846 -0.614848 6 6 0 2.935708 0.593050 0.394103 7 1 0 1.556597 0.020675 1.968516 8 1 0 1.971249 -2.514444 0.424858 9 1 0 2.542747 1.558096 -1.545189 10 1 0 3.405948 1.338816 1.057737 11 6 0 -2.693832 1.109679 0.475562 12 6 0 -1.258952 1.544053 0.127066 13 6 0 -0.512573 0.473046 -0.599347 14 6 0 -1.086412 -0.740714 -1.007980 15 6 0 -2.315677 -1.261984 -0.331663 16 6 0 -2.750784 -0.378590 0.850108 17 1 0 -3.081508 1.725547 1.306793 18 1 0 -1.282324 2.462642 -0.493485 19 1 0 -3.141617 -1.333887 -1.070266 20 1 0 -2.086734 -0.565579 1.716218 21 1 0 0.481660 -1.772500 1.022518 22 1 0 3.007642 -0.995957 1.874912 23 1 0 3.753492 0.115211 -0.176590 24 1 0 1.648262 2.290659 -0.203095 25 1 0 -0.709456 1.815605 1.051517 26 1 0 -3.359602 1.299873 -0.388116 27 1 0 -3.770465 -0.653372 1.173334 28 1 0 -2.135109 -2.298736 0.019113 29 1 0 -0.810890 -1.245688 -1.928808 30 1 0 1.814068 -1.383686 -1.689030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7230609 0.6696733 0.6003853 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 416.7605433303 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004919 0.001721 -0.001385 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.904192451220E-01 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023105 -0.000040070 -0.000040057 2 6 -0.000165881 0.000120973 -0.000041985 3 6 0.000241521 -0.000641628 -0.000006498 4 6 0.000514750 0.001131012 0.000287732 5 6 -0.000147804 -0.000077487 -0.000313618 6 6 0.000009894 0.000002191 0.000006999 7 1 0.000023925 0.000009584 0.000020852 8 1 0.000012161 -0.000013419 -0.000022577 9 1 0.000000722 -0.000034135 -0.000004139 10 1 -0.000022837 -0.000012330 0.000003103 11 6 -0.000113205 0.000094536 0.000270926 12 6 -0.000052862 0.000293463 0.000283790 13 6 -0.000016986 0.000602023 -0.001001790 14 6 -0.000348603 -0.000930980 0.000525365 15 6 -0.000214213 0.000059590 0.000074192 16 6 -0.000187353 -0.000048538 -0.000128499 17 1 0.000004612 0.000093344 0.000039049 18 1 -0.000068351 0.000135293 -0.000143406 19 1 0.000019525 -0.000093863 -0.000031700 20 1 0.000037737 -0.000106241 -0.000068177 21 1 -0.000003446 0.000016752 0.000031165 22 1 0.000009763 0.000015346 -0.000035868 23 1 0.000021177 -0.000010257 0.000010214 24 1 -0.000029598 0.000032370 -0.000007855 25 1 0.000009887 -0.000179631 -0.000068226 26 1 -0.000014635 -0.000076382 0.000029788 27 1 0.000060355 0.000032067 0.000059550 28 1 -0.000096120 -0.000005672 0.000008292 29 1 0.000297047 -0.000216712 0.000148728 30 1 0.000241925 -0.000151199 0.000114652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131012 RMS 0.000251200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001111048 RMS 0.000194422 Search for a saddle point. Step number 39 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 26 27 28 29 30 31 32 33 34 35 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04277 0.00112 0.00123 0.00202 0.00429 Eigenvalues --- 0.01026 0.01159 0.01798 0.01890 0.02523 Eigenvalues --- 0.02974 0.03066 0.03070 0.03155 0.03168 Eigenvalues --- 0.03273 0.03340 0.03389 0.03411 0.03523 Eigenvalues --- 0.03723 0.03925 0.04066 0.04509 0.04652 Eigenvalues --- 0.04754 0.05922 0.06035 0.06596 0.06636 Eigenvalues --- 0.06758 0.06813 0.06861 0.07272 0.07320 Eigenvalues --- 0.07393 0.07463 0.07651 0.08423 0.08846 Eigenvalues --- 0.09103 0.09566 0.09586 0.09713 0.09882 Eigenvalues --- 0.12475 0.13408 0.14167 0.15386 0.16333 Eigenvalues --- 0.16799 0.20420 0.22198 0.23946 0.24520 Eigenvalues --- 0.24745 0.24871 0.25147 0.25296 0.25400 Eigenvalues --- 0.25404 0.25437 0.25441 0.25463 0.25470 Eigenvalues --- 0.26110 0.26541 0.27052 0.27167 0.27462 Eigenvalues --- 0.27697 0.31297 0.31423 0.34423 0.34477 Eigenvalues --- 0.34522 0.34975 0.38181 0.39463 0.43133 Eigenvalues --- 0.43721 0.49815 0.54380 0.64512 Eigenvectors required to have negative eigenvalues: D73 D26 D37 A17 A44 1 0.30523 0.29308 0.27942 0.27352 0.23522 D66 D70 D68 A18 D72 1 -0.22723 -0.22332 -0.22120 -0.17521 0.17473 RFO step: Lambda0=3.759183715D-05 Lambda=-1.24133763D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02879442 RMS(Int)= 0.00045017 Iteration 2 RMS(Cart)= 0.00061235 RMS(Int)= 0.00007805 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00007805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95928 0.00003 0.00000 -0.00033 -0.00034 2.95894 R2 2.93012 0.00004 0.00000 -0.00031 -0.00031 2.92981 R3 2.09001 0.00000 0.00000 0.00015 0.00015 2.09015 R4 2.08476 0.00000 0.00000 -0.00014 -0.00014 2.08462 R5 2.82810 0.00001 0.00000 0.00025 0.00025 2.82835 R6 2.08539 0.00000 0.00000 0.00018 0.00018 2.08557 R7 2.08659 -0.00002 0.00000 -0.00019 -0.00019 2.08640 R8 2.70879 0.00044 0.00000 0.00060 0.00061 2.70939 R9 2.04196 -0.00001 0.00000 -0.00073 -0.00073 2.04123 R10 2.80012 0.00009 0.00000 0.00026 0.00026 2.80038 R11 2.63295 -0.00063 0.00000 -0.00024 -0.00024 2.63271 R12 2.95312 0.00006 0.00000 0.00008 0.00008 2.95320 R13 2.08794 -0.00002 0.00000 -0.00002 -0.00002 2.08792 R14 2.08712 0.00002 0.00000 -0.00012 -0.00012 2.08700 R15 2.08530 0.00000 0.00000 -0.00012 -0.00012 2.08519 R16 2.08966 -0.00001 0.00000 -0.00001 -0.00001 2.08964 R17 2.90859 -0.00009 0.00000 -0.00150 -0.00155 2.90704 R18 2.90211 0.00031 0.00000 0.00011 0.00015 2.90226 R19 2.08772 0.00001 0.00000 -0.00002 -0.00002 2.08770 R20 2.09185 0.00000 0.00000 0.00010 0.00010 2.09196 R21 2.82311 -0.00028 0.00000 -0.00051 -0.00053 2.82258 R22 2.09533 0.00004 0.00000 -0.00049 -0.00049 2.09484 R23 2.09606 0.00001 0.00000 0.00048 0.00048 2.09654 R24 2.65201 0.00100 0.00000 -0.00035 -0.00032 2.65169 R25 2.82842 -0.00035 0.00000 -0.00034 -0.00032 2.82810 R26 2.05176 0.00013 0.00000 0.00046 0.00046 2.05221 R27 2.90692 0.00009 0.00000 -0.00002 -0.00004 2.90688 R28 2.09826 0.00000 0.00000 -0.00038 -0.00038 2.09788 R29 2.09624 0.00003 0.00000 0.00123 0.00123 2.09747 R30 2.09246 0.00004 0.00000 -0.00042 -0.00042 2.09204 R31 2.08704 0.00002 0.00000 0.00062 0.00062 2.08766 A1 2.01606 0.00012 0.00000 -0.00173 -0.00175 2.01431 A2 1.88393 -0.00002 0.00000 -0.00004 -0.00004 1.88390 A3 1.90312 -0.00005 0.00000 0.00093 0.00094 1.90406 A4 1.89142 -0.00010 0.00000 -0.00005 -0.00005 1.89137 A5 1.89864 0.00002 0.00000 0.00094 0.00094 1.89959 A6 1.86498 0.00002 0.00000 0.00005 0.00005 1.86502 A7 1.84941 0.00009 0.00000 0.00058 0.00056 1.84997 A8 1.93183 0.00004 0.00000 -0.00032 -0.00032 1.93151 A9 1.90714 -0.00008 0.00000 0.00013 0.00013 1.90727 A10 1.93592 -0.00006 0.00000 -0.00112 -0.00112 1.93480 A11 1.98284 0.00000 0.00000 0.00081 0.00081 1.98366 A12 1.85767 0.00001 0.00000 -0.00009 -0.00009 1.85758 A13 1.94645 -0.00020 0.00000 -0.00014 -0.00015 1.94629 A14 2.04452 0.00005 0.00000 0.00234 0.00233 2.04684 A15 2.11302 0.00011 0.00000 0.00262 0.00261 2.11563 A16 2.01559 0.00022 0.00000 -0.00045 -0.00046 2.01513 A17 1.86898 -0.00111 0.00000 -0.00045 -0.00046 1.86852 A18 2.34022 0.00090 0.00000 -0.00105 -0.00106 2.33916 A19 1.83693 -0.00007 0.00000 -0.00084 -0.00084 1.83609 A20 1.96953 -0.00003 0.00000 -0.00016 -0.00015 1.96937 A21 1.94122 0.00009 0.00000 0.00066 0.00066 1.94188 A22 1.92066 0.00006 0.00000 -0.00018 -0.00018 1.92049 A23 1.93640 -0.00003 0.00000 0.00026 0.00026 1.93666 A24 1.86057 -0.00001 0.00000 0.00025 0.00025 1.86082 A25 2.00382 -0.00004 0.00000 -0.00125 -0.00126 2.00256 A26 1.90012 -0.00002 0.00000 0.00053 0.00053 1.90066 A27 1.89599 0.00003 0.00000 0.00014 0.00014 1.89613 A28 1.90521 0.00000 0.00000 0.00058 0.00059 1.90579 A29 1.89142 0.00003 0.00000 -0.00010 -0.00010 1.89132 A30 1.86217 0.00000 0.00000 0.00019 0.00019 1.86235 A31 1.94259 0.00006 0.00000 -0.00270 -0.00302 1.93957 A32 1.91789 -0.00012 0.00000 0.00056 0.00072 1.91861 A33 1.91298 0.00006 0.00000 0.00071 0.00075 1.91373 A34 1.92167 0.00001 0.00000 0.00105 0.00114 1.92281 A35 1.91186 -0.00003 0.00000 -0.00012 -0.00002 1.91184 A36 1.85481 0.00001 0.00000 0.00066 0.00061 1.85541 A37 1.95361 -0.00035 0.00000 -0.00516 -0.00559 1.94802 A38 1.91864 0.00014 0.00000 0.00232 0.00249 1.92113 A39 1.92008 0.00002 0.00000 0.00034 0.00041 1.92049 A40 1.90956 0.00014 0.00000 0.00357 0.00370 1.91326 A41 1.91056 0.00011 0.00000 -0.00110 -0.00096 1.90960 A42 1.84842 -0.00005 0.00000 0.00036 0.00030 1.84872 A43 2.22903 0.00048 0.00000 -0.00176 -0.00162 2.22741 A44 1.88321 -0.00094 0.00000 0.00203 0.00220 1.88541 A45 2.16197 0.00046 0.00000 0.00008 -0.00024 2.16173 A46 2.10072 -0.00035 0.00000 0.00237 0.00208 2.10280 A47 2.14771 0.00050 0.00000 0.00135 0.00150 2.14922 A48 2.01492 -0.00016 0.00000 -0.00267 -0.00256 2.01235 A49 1.95999 0.00000 0.00000 0.00575 0.00541 1.96540 A50 1.91018 -0.00002 0.00000 0.00215 0.00226 1.91243 A51 1.91208 0.00001 0.00000 -0.00500 -0.00490 1.90718 A52 1.91540 -0.00001 0.00000 -0.00003 0.00000 1.91540 A53 1.91754 0.00004 0.00000 -0.00226 -0.00211 1.91543 A54 1.84513 -0.00001 0.00000 -0.00104 -0.00108 1.84405 A55 1.93764 0.00015 0.00000 0.00206 0.00177 1.93942 A56 1.90941 -0.00006 0.00000 0.00173 0.00182 1.91123 A57 1.92488 -0.00001 0.00000 -0.00221 -0.00213 1.92274 A58 1.91167 0.00002 0.00000 0.00107 0.00109 1.91276 A59 1.92102 -0.00013 0.00000 -0.00204 -0.00190 1.91912 A60 1.85747 0.00002 0.00000 -0.00068 -0.00072 1.85675 D1 -0.29171 0.00009 0.00000 -0.00980 -0.00980 -0.30151 D2 1.80844 0.00009 0.00000 -0.01098 -0.01098 1.79747 D3 -2.43447 0.00007 0.00000 -0.01119 -0.01119 -2.44566 D4 1.82778 0.00003 0.00000 -0.01105 -0.01105 1.81672 D5 -2.35525 0.00003 0.00000 -0.01223 -0.01223 -2.36748 D6 -0.31498 0.00002 0.00000 -0.01244 -0.01244 -0.32743 D7 -2.43550 0.00001 0.00000 -0.01053 -0.01053 -2.44602 D8 -0.33534 0.00002 0.00000 -0.01171 -0.01171 -0.34705 D9 1.70493 0.00000 0.00000 -0.01192 -0.01192 1.69301 D10 0.91318 0.00004 0.00000 0.00707 0.00706 0.92024 D11 3.05455 0.00000 0.00000 0.00736 0.00736 3.06191 D12 -1.20713 0.00000 0.00000 0.00794 0.00794 -1.19919 D13 -1.20228 0.00005 0.00000 0.00833 0.00833 -1.19395 D14 0.93909 0.00001 0.00000 0.00862 0.00862 0.94771 D15 2.96060 0.00001 0.00000 0.00920 0.00920 2.96980 D16 3.05934 0.00008 0.00000 0.00779 0.00779 3.06713 D17 -1.08248 0.00003 0.00000 0.00809 0.00809 -1.07439 D18 0.93903 0.00004 0.00000 0.00867 0.00867 0.94770 D19 -0.73968 0.00010 0.00000 0.00723 0.00723 -0.73245 D20 1.80229 0.00009 0.00000 0.01520 0.01520 1.81750 D21 -2.83718 0.00003 0.00000 0.00789 0.00789 -2.82929 D22 -0.29520 0.00002 0.00000 0.01586 0.01586 -0.27934 D23 1.35431 0.00006 0.00000 0.00825 0.00825 1.36256 D24 -2.38690 0.00005 0.00000 0.01622 0.01622 -2.37068 D25 1.37229 -0.00012 0.00000 -0.00013 -0.00013 1.37216 D26 -1.46077 -0.00032 0.00000 0.00504 0.00504 -1.45573 D27 -1.14284 -0.00008 0.00000 -0.00830 -0.00830 -1.15114 D28 2.30728 -0.00028 0.00000 -0.00313 -0.00313 2.30414 D29 -0.66288 0.00008 0.00000 -0.00382 -0.00382 -0.66671 D30 1.43194 0.00008 0.00000 -0.00467 -0.00467 1.42727 D31 -2.76120 0.00011 0.00000 -0.00398 -0.00398 -2.76518 D32 2.06274 -0.00018 0.00000 -0.01059 -0.01059 2.05214 D33 -2.12562 -0.00018 0.00000 -0.01144 -0.01144 -2.13706 D34 -0.03558 -0.00015 0.00000 -0.01075 -0.01075 -0.04633 D35 2.61697 0.00008 0.00000 0.00140 0.00138 2.61834 D36 -0.38405 0.00006 0.00000 -0.00138 -0.00136 -0.38541 D37 -0.13310 0.00014 0.00000 0.00776 0.00774 -0.12536 D38 -3.13411 0.00012 0.00000 0.00498 0.00500 -3.12911 D39 -0.40169 -0.00009 0.00000 0.00027 0.00028 -0.40141 D40 -2.54032 -0.00004 0.00000 0.00001 0.00002 -2.54031 D41 1.72111 -0.00005 0.00000 -0.00047 -0.00047 1.72065 D42 -2.52853 -0.00003 0.00000 0.00106 0.00106 -2.52747 D43 1.61602 0.00001 0.00000 0.00080 0.00080 1.61682 D44 -0.40573 0.00001 0.00000 0.00032 0.00032 -0.40541 D45 1.69981 -0.00004 0.00000 0.00070 0.00070 1.70051 D46 -0.43883 0.00001 0.00000 0.00044 0.00044 -0.43839 D47 -2.46058 0.00000 0.00000 -0.00004 -0.00004 -2.46062 D48 0.63975 0.00004 0.00000 0.04678 0.04676 0.68650 D49 2.76571 0.00009 0.00000 0.04946 0.04941 2.81512 D50 -1.48850 0.00013 0.00000 0.05145 0.05148 -1.43702 D51 2.77312 0.00001 0.00000 0.04669 0.04666 2.81979 D52 -1.38410 0.00006 0.00000 0.04936 0.04932 -1.33478 D53 0.64488 0.00009 0.00000 0.05136 0.05139 0.69627 D54 -1.47790 -0.00001 0.00000 0.04822 0.04825 -1.42965 D55 0.64806 0.00004 0.00000 0.05089 0.05090 0.69896 D56 2.67704 0.00008 0.00000 0.05289 0.05297 2.73001 D57 -1.08526 -0.00017 0.00000 -0.00519 -0.00506 -1.09032 D58 1.02656 -0.00008 0.00000 -0.00139 -0.00134 1.02522 D59 3.06390 -0.00010 0.00000 -0.00248 -0.00239 3.06152 D60 3.06673 -0.00006 0.00000 -0.00480 -0.00471 3.06202 D61 -1.10463 0.00003 0.00000 -0.00100 -0.00100 -1.10563 D62 0.93271 0.00001 0.00000 -0.00209 -0.00204 0.93067 D63 1.03304 -0.00007 0.00000 -0.00614 -0.00610 1.02694 D64 -3.13832 0.00002 0.00000 -0.00234 -0.00238 -3.14070 D65 -1.10098 0.00000 0.00000 -0.00343 -0.00343 -1.10441 D66 -2.89721 0.00004 0.00000 -0.05159 -0.05152 -2.94873 D67 0.08310 -0.00003 0.00000 -0.04829 -0.04823 0.03487 D68 1.25481 0.00000 0.00000 -0.05357 -0.05350 1.20132 D69 -2.04806 -0.00008 0.00000 -0.05027 -0.05021 -2.09828 D70 -0.76352 -0.00009 0.00000 -0.05540 -0.05540 -0.81892 D71 2.21679 -0.00016 0.00000 -0.05210 -0.05212 2.16467 D72 2.61573 -0.00004 0.00000 0.00533 0.00546 2.62119 D73 -0.74837 -0.00013 0.00000 0.01080 0.01087 -0.73749 D74 -0.39196 -0.00008 0.00000 0.00287 0.00299 -0.38897 D75 2.52712 -0.00016 0.00000 0.00833 0.00841 2.53554 D76 -0.06724 0.00004 0.00000 0.04130 0.04134 -0.02589 D77 2.06452 0.00001 0.00000 0.04665 0.04663 2.11115 D78 -2.20307 -0.00001 0.00000 0.04382 0.04386 -2.15921 D79 -3.00254 0.00004 0.00000 0.03579 0.03588 -2.96665 D80 -0.87078 0.00001 0.00000 0.04115 0.04117 -0.82961 D81 1.14481 -0.00002 0.00000 0.03832 0.03840 1.18321 D82 0.77954 -0.00009 0.00000 -0.03997 -0.03999 0.73955 D83 -1.33096 -0.00013 0.00000 -0.04417 -0.04414 -1.37510 D84 2.91580 -0.00009 0.00000 -0.04278 -0.04280 2.87300 D85 -1.34925 -0.00005 0.00000 -0.04660 -0.04657 -1.39582 D86 2.82344 -0.00009 0.00000 -0.05080 -0.05073 2.77271 D87 0.78701 -0.00005 0.00000 -0.04941 -0.04938 0.73763 D88 2.91228 -0.00005 0.00000 -0.04403 -0.04406 2.86822 D89 0.80178 -0.00010 0.00000 -0.04823 -0.04822 0.75357 D90 -1.23464 -0.00005 0.00000 -0.04685 -0.04687 -1.28152 Item Value Threshold Converged? Maximum Force 0.001111 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.123048 0.001800 NO RMS Displacement 0.028801 0.001200 NO Predicted change in Energy=-4.754268D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353839 -0.314919 -1.112540 2 6 0 -1.642741 -1.410541 -0.249000 3 6 0 -1.272802 -0.744491 1.039263 4 6 0 -0.754565 0.574145 0.819572 5 6 0 -1.769132 1.621486 0.555462 6 6 0 -2.852957 0.927731 -0.331252 7 1 0 -1.641048 0.023775 -1.887515 8 1 0 -2.318408 -2.264597 -0.069900 9 1 0 -2.230573 2.014200 1.479372 10 1 0 -3.258973 1.661480 -1.048418 11 6 0 2.796240 0.686362 -0.667850 12 6 0 1.429050 1.320070 -0.358505 13 6 0 0.597121 0.435984 0.511705 14 6 0 1.033643 -0.798127 1.017108 15 6 0 2.143077 -1.544252 0.344676 16 6 0 2.663942 -0.824305 -0.910952 17 1 0 3.247393 1.175977 -1.549464 18 1 0 1.568180 2.303215 0.134372 19 1 0 2.976432 -1.697542 1.061929 20 1 0 1.971336 -1.003492 -1.755800 21 1 0 -0.776901 -1.808841 -0.806370 22 1 0 -3.208393 -0.770325 -1.640974 23 1 0 -3.692513 0.621899 0.320199 24 1 0 -1.324851 2.486507 0.031981 25 1 0 0.883811 1.527154 -1.302269 26 1 0 3.489447 0.866238 0.176303 27 1 0 3.638668 -1.248435 -1.211751 28 1 0 1.789619 -2.561098 0.074413 29 1 0 0.747708 -1.173814 1.995098 30 1 0 -1.877295 -0.971338 1.905228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565806 0.000000 3 C 2.446104 1.496696 0.000000 4 C 2.661047 2.422743 1.433749 0.000000 5 C 2.621789 3.139478 2.465411 1.481899 0.000000 6 C 1.550390 2.634180 2.677970 2.419229 1.562765 7 H 1.106061 2.177612 3.048256 2.901220 2.921852 8 H 2.211243 1.103637 2.152733 3.360837 3.974220 9 H 3.486832 3.880937 2.953201 2.165109 1.104881 10 H 2.174749 3.562105 3.753929 3.308133 2.189442 11 C 5.265323 4.927168 4.638822 3.851393 4.818046 12 C 4.189511 4.111462 3.676434 2.590838 3.339844 13 C 3.451115 3.000884 2.273422 1.393171 2.646977 14 C 4.030376 3.023427 2.307175 2.262706 3.731380 15 C 4.884362 3.834416 3.576353 3.620699 5.037034 16 C 5.047598 4.396518 4.394049 4.078795 5.271092 17 H 5.812700 5.682841 5.551745 4.689371 5.458454 18 H 4.877669 4.924324 4.263627 2.975622 3.432160 19 H 5.920452 4.810162 4.354861 4.374887 5.813161 20 H 4.426630 3.936709 4.289975 4.068417 5.120893 21 H 2.193691 1.104076 2.187491 2.884928 3.821813 22 H 1.103131 2.190601 3.306183 3.726011 3.551980 23 H 2.173112 2.942170 2.870379 2.980469 2.180348 24 H 3.196363 3.920075 3.384771 2.145380 1.104391 25 H 3.729827 4.015331 3.910770 2.845120 3.240088 26 H 6.099200 5.630626 5.100800 4.302412 5.326050 27 H 6.065595 5.370888 5.426192 5.171902 6.372111 28 H 4.860290 3.634484 3.689095 4.105836 5.512724 29 H 4.473780 3.287287 2.276049 2.587285 4.027498 30 H 3.124884 2.211021 1.080170 2.197201 2.925116 6 7 8 9 10 6 C 0.000000 7 H 2.169750 0.000000 8 H 3.247307 2.999864 0.000000 9 H 2.201394 3.955409 4.551490 0.000000 10 H 1.103433 2.450274 4.154063 2.751680 0.000000 11 C 5.664360 4.649315 5.935093 5.625172 6.145021 12 C 4.300029 3.666572 5.193897 4.153607 4.750800 13 C 3.585447 3.306898 4.016430 3.379793 4.336506 14 C 4.461202 4.033154 3.816854 4.333357 5.361215 15 C 5.614974 4.664868 4.538240 5.751429 6.434250 16 C 5.817376 4.495093 5.254105 6.142235 6.424870 17 H 6.225748 5.033757 6.708562 6.315425 6.543666 18 H 4.653517 4.425271 6.001017 4.040183 5.011210 19 H 6.543301 5.743107 5.444073 6.408135 7.390323 20 H 5.388206 3.757918 4.778550 6.101544 5.912580 21 H 3.467647 2.296543 1.768148 4.685448 4.273453 22 H 2.173730 1.774245 2.343756 4.294912 2.503469 23 H 1.105792 3.072501 3.220590 2.327972 1.772512 24 H 2.212878 3.138390 4.854948 1.771538 2.364055 25 H 3.907124 2.996260 5.113738 4.204061 4.152727 26 H 6.362977 5.593842 6.602569 5.977829 6.904601 27 H 6.903055 5.472712 6.150054 7.234288 7.488106 28 H 5.821512 4.722310 4.121241 6.250537 6.676766 29 H 4.774220 4.713285 3.854230 4.393127 5.775411 30 H 3.091961 3.928226 2.401715 3.036379 4.191037 11 12 13 14 15 11 C 0.000000 12 C 1.538339 0.000000 13 C 2.508019 1.493646 0.000000 14 C 2.854739 2.556445 1.403215 0.000000 15 C 2.535246 3.034574 2.517780 1.496567 0.000000 16 C 1.535812 2.535449 2.807852 2.525070 1.538254 17 H 1.104765 2.178422 3.438016 3.922380 3.493841 18 H 2.183095 1.108540 2.138198 3.268528 3.895862 19 H 2.950865 3.676684 3.242807 2.141351 1.110149 20 H 2.172489 2.765040 3.016975 2.934359 2.175756 21 H 4.360339 3.854463 2.943552 2.761283 3.149791 22 H 6.254959 5.245984 4.535542 5.006100 5.760208 23 H 6.563864 5.213299 4.297930 4.983845 6.224703 24 H 4.551228 3.016128 2.851098 4.161946 5.326474 25 H 2.183301 1.109441 2.136199 3.287688 3.705633 26 H 1.107016 2.176515 2.943325 3.083510 2.766139 27 H 2.179210 3.493946 3.880538 3.457852 2.178707 28 H 3.479976 3.921848 3.255115 2.137345 1.109932 29 H 3.840316 3.496159 2.194215 1.085985 2.192755 30 H 5.586647 4.615945 3.169415 3.048331 4.350511 16 17 18 19 20 16 C 0.000000 17 H 2.179275 0.000000 18 H 3.474879 2.631678 0.000000 19 H 2.180012 3.892288 4.341612 0.000000 20 H 1.107059 2.533966 3.830091 3.071078 0.000000 21 H 3.580453 5.065202 4.826324 4.194095 3.017086 22 H 5.917783 6.743414 5.950979 6.813037 5.186245 23 H 6.634136 7.208671 5.525961 7.099634 6.247467 24 H 5.268878 5.012373 2.900640 6.088358 5.122607 25 H 2.975123 2.402281 1.770472 4.512999 2.791518 26 H 2.172906 1.769972 2.399568 2.760522 3.087649 27 H 1.104743 2.478895 4.325874 2.410368 1.770871 28 H 2.179870 4.327564 4.869720 1.769023 2.410152 29 H 3.498462 4.932937 4.028052 2.472308 3.949115 30 H 5.345589 6.542804 5.072467 4.979678 5.311884 21 22 23 24 25 21 H 0.000000 22 H 2.772586 0.000000 23 H 3.959602 2.453336 0.000000 24 H 4.410567 4.117458 3.027483 0.000000 25 H 3.759354 4.705237 4.939092 2.752956 0.000000 26 H 5.130635 7.130349 7.187555 5.081689 3.067951 27 H 4.469411 6.877140 7.719536 6.335076 3.911691 28 H 2.815793 5.579385 6.343946 5.931277 4.407896 29 H 3.252062 5.388371 5.073996 4.641905 4.264549 30 H 3.043853 3.793122 2.888899 3.971264 4.914692 26 27 28 29 30 26 H 0.000000 27 H 2.533931 0.000000 28 H 3.827065 2.606968 0.000000 29 H 3.871299 4.318228 2.588275 0.000000 30 H 5.930243 6.341781 4.396075 2.634333 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.245338 -0.480558 1.263857 2 6 0 1.432137 -1.561194 0.474757 3 6 0 1.208200 -0.992612 -0.891502 4 6 0 0.860618 0.397102 -0.832195 5 6 0 1.993106 1.328354 -0.617099 6 6 0 2.937177 0.599126 0.392451 7 1 0 1.551843 0.025933 1.960925 8 1 0 1.995515 -2.508541 0.418594 9 1 0 2.540928 1.559608 -1.548321 10 1 0 3.406424 1.346402 1.054984 11 6 0 -2.703251 1.117276 0.438008 12 6 0 -1.252334 1.535280 0.143726 13 6 0 -0.509176 0.465689 -0.587484 14 6 0 -1.083870 -0.748895 -0.991869 15 6 0 -2.309687 -1.272468 -0.311460 16 6 0 -2.782751 -0.363906 0.836124 17 1 0 -3.122118 1.750443 1.240602 18 1 0 -1.239058 2.470803 -0.450818 19 1 0 -3.125151 -1.392758 -1.055086 20 1 0 -2.156110 -0.540136 1.731581 21 1 0 0.498497 -1.784913 1.019963 22 1 0 3.009013 -0.983148 1.881191 23 1 0 3.755376 0.121864 -0.178117 24 1 0 1.645859 2.293213 -0.207044 25 1 0 -0.724564 1.769211 1.091141 26 1 0 -3.330425 1.294335 -0.456860 27 1 0 -3.816871 -0.626192 1.122934 28 1 0 -2.105839 -2.291987 0.077095 29 1 0 -0.809462 -1.258759 -1.910620 30 1 0 1.813100 -1.384547 -1.696021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7305466 0.6679682 0.5976780 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 416.6659289825 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002268 0.001044 -0.000454 Ang= 0.29 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) = 0.903708765442E-01 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000611 -0.000027546 -0.000037475 2 6 -0.000245095 0.000036326 0.000001454 3 6 0.000135626 -0.000314554 -0.000167895 4 6 -0.000409669 0.000412091 0.000463929 5 6 -0.000075874 -0.000048883 -0.000123615 6 6 -0.000041402 0.000032171 -0.000012476 7 1 -0.000009266 -0.000002591 -0.000013302 8 1 0.000018825 -0.000027153 -0.000034375 9 1 0.000003665 -0.000008093 0.000001879 10 1 -0.000000345 0.000004984 0.000005840 11 6 0.000042990 0.000138892 -0.000083456 12 6 0.000035527 0.000163890 0.000199620 13 6 0.000439710 0.000236294 -0.000566571 14 6 0.000038525 -0.000246447 0.000275708 15 6 -0.000293547 -0.000397680 0.000060446 16 6 0.000146406 0.000021958 -0.000094846 17 1 0.000019938 0.000030742 0.000035132 18 1 -0.000044183 0.000028658 -0.000056649 19 1 -0.000024579 0.000078376 0.000014875 20 1 -0.000030432 0.000046424 -0.000004492 21 1 0.000004553 0.000012189 0.000010172 22 1 0.000003142 -0.000007705 0.000004917 23 1 -0.000008044 -0.000003969 -0.000006965 24 1 -0.000013297 0.000009596 -0.000005290 25 1 0.000045991 -0.000080387 -0.000026497 26 1 -0.000018467 -0.000020781 0.000025263 27 1 -0.000024127 -0.000026378 -0.000026417 28 1 0.000046957 -0.000036423 0.000041929 29 1 0.000238029 -0.000026120 0.000097987 30 1 0.000017834 0.000022119 0.000021170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566571 RMS 0.000148321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632996 RMS 0.000083055 Search for a saddle point. Step number 40 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 25 26 27 29 30 31 32 33 34 35 37 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04675 0.00107 0.00130 0.00276 0.00335 Eigenvalues --- 0.01016 0.01158 0.01782 0.01882 0.02520 Eigenvalues --- 0.02972 0.03066 0.03070 0.03155 0.03167 Eigenvalues --- 0.03265 0.03332 0.03390 0.03409 0.03505 Eigenvalues --- 0.03724 0.03867 0.04064 0.04482 0.04648 Eigenvalues --- 0.04745 0.05922 0.06029 0.06588 0.06637 Eigenvalues --- 0.06757 0.06812 0.06861 0.07272 0.07322 Eigenvalues --- 0.07393 0.07462 0.07654 0.08420 0.08825 Eigenvalues --- 0.09090 0.09561 0.09581 0.09688 0.09852 Eigenvalues --- 0.12463 0.13420 0.14169 0.15378 0.16308 Eigenvalues --- 0.16807 0.20322 0.22109 0.23945 0.24522 Eigenvalues --- 0.24738 0.24865 0.25144 0.25294 0.25400 Eigenvalues --- 0.25404 0.25437 0.25441 0.25463 0.25469 Eigenvalues --- 0.26103 0.26534 0.27051 0.27162 0.27466 Eigenvalues --- 0.27692 0.31294 0.31423 0.34439 0.34486 Eigenvalues --- 0.34520 0.34974 0.38211 0.39478 0.43121 Eigenvalues --- 0.43706 0.49811 0.54362 0.64457 Eigenvectors required to have negative eigenvalues: D73 D26 A17 D37 A44 1 0.29830 0.29714 0.28168 0.27158 0.23967 D66 D70 D68 A18 D25 1 -0.21786 -0.20779 -0.20640 -0.17500 0.17118 RFO step: Lambda0=1.384251834D-06 Lambda=-9.53594151D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00692653 RMS(Int)= 0.00002648 Iteration 2 RMS(Cart)= 0.00003617 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95894 0.00001 0.00000 -0.00005 -0.00005 2.95889 R2 2.92981 0.00002 0.00000 0.00001 0.00001 2.92982 R3 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 R4 2.08462 0.00000 0.00000 -0.00002 -0.00002 2.08460 R5 2.82835 0.00010 0.00000 -0.00011 -0.00011 2.82823 R6 2.08557 0.00000 0.00000 -0.00003 -0.00003 2.08554 R7 2.08640 -0.00001 0.00000 0.00002 0.00002 2.08643 R8 2.70939 0.00025 0.00000 0.00005 0.00005 2.70944 R9 2.04123 0.00000 0.00000 -0.00005 -0.00005 2.04118 R10 2.80038 0.00010 0.00000 0.00011 0.00011 2.80049 R11 2.63271 0.00063 0.00000 0.00183 0.00183 2.63454 R12 2.95320 0.00005 0.00000 -0.00003 -0.00003 2.95316 R13 2.08792 0.00000 0.00000 -0.00001 -0.00001 2.08791 R14 2.08700 0.00000 0.00000 0.00005 0.00005 2.08704 R15 2.08519 0.00000 0.00000 -0.00005 -0.00005 2.08514 R16 2.08964 0.00000 0.00000 0.00005 0.00005 2.08969 R17 2.90704 0.00005 0.00000 0.00001 0.00000 2.90704 R18 2.90226 0.00021 0.00000 0.00064 0.00064 2.90290 R19 2.08770 -0.00001 0.00000 -0.00023 -0.00023 2.08747 R20 2.09196 0.00000 0.00000 0.00000 0.00000 2.09195 R21 2.82258 0.00001 0.00000 -0.00019 -0.00019 2.82239 R22 2.09484 -0.00001 0.00000 -0.00033 -0.00033 2.09451 R23 2.09654 -0.00002 0.00000 0.00010 0.00010 2.09664 R24 2.65169 0.00050 0.00000 0.00028 0.00028 2.65198 R25 2.82810 -0.00006 0.00000 0.00003 0.00003 2.82813 R26 2.05221 0.00003 0.00000 -0.00004 -0.00004 2.05218 R27 2.90688 0.00026 0.00000 0.00106 0.00106 2.90794 R28 2.09788 -0.00002 0.00000 0.00002 0.00002 2.09790 R29 2.09747 0.00001 0.00000 -0.00032 -0.00032 2.09714 R30 2.09204 0.00001 0.00000 0.00007 0.00007 2.09210 R31 2.08766 0.00000 0.00000 -0.00025 -0.00025 2.08741 A1 2.01431 -0.00002 0.00000 -0.00009 -0.00009 2.01422 A2 1.88390 0.00001 0.00000 0.00004 0.00004 1.88394 A3 1.90406 0.00000 0.00000 -0.00005 -0.00005 1.90401 A4 1.89137 0.00001 0.00000 0.00001 0.00001 1.89138 A5 1.89959 0.00001 0.00000 0.00012 0.00012 1.89971 A6 1.86502 -0.00001 0.00000 -0.00002 -0.00002 1.86500 A7 1.84997 0.00006 0.00000 0.00028 0.00028 1.85025 A8 1.93151 -0.00002 0.00000 0.00015 0.00015 1.93166 A9 1.90727 -0.00002 0.00000 -0.00020 -0.00020 1.90707 A10 1.93480 0.00001 0.00000 0.00029 0.00029 1.93509 A11 1.98366 -0.00004 0.00000 -0.00034 -0.00034 1.98331 A12 1.85758 0.00000 0.00000 -0.00017 -0.00017 1.85740 A13 1.94629 0.00004 0.00000 0.00032 0.00032 1.94662 A14 2.04684 -0.00005 0.00000 -0.00007 -0.00007 2.04677 A15 2.11563 -0.00002 0.00000 -0.00011 -0.00011 2.11552 A16 2.01513 -0.00010 0.00000 0.00015 0.00015 2.01527 A17 1.86852 -0.00009 0.00000 -0.00002 -0.00002 1.86850 A18 2.33916 0.00017 0.00000 -0.00052 -0.00052 2.33864 A19 1.83609 0.00009 0.00000 0.00053 0.00053 1.83662 A20 1.96937 -0.00003 0.00000 -0.00006 -0.00006 1.96932 A21 1.94188 -0.00002 0.00000 -0.00033 -0.00033 1.94155 A22 1.92049 -0.00004 0.00000 0.00001 0.00001 1.92049 A23 1.93666 -0.00002 0.00000 -0.00019 -0.00019 1.93647 A24 1.86082 0.00001 0.00000 0.00004 0.00004 1.86086 A25 2.00256 0.00003 0.00000 -0.00022 -0.00022 2.00234 A26 1.90066 0.00000 0.00000 0.00025 0.00025 1.90091 A27 1.89613 -0.00002 0.00000 -0.00009 -0.00009 1.89604 A28 1.90579 -0.00001 0.00000 0.00010 0.00010 1.90590 A29 1.89132 0.00000 0.00000 -0.00001 -0.00001 1.89131 A30 1.86235 0.00000 0.00000 -0.00003 -0.00003 1.86233 A31 1.93957 0.00000 0.00000 -0.00171 -0.00172 1.93785 A32 1.91861 -0.00002 0.00000 0.00060 0.00061 1.91922 A33 1.91373 0.00001 0.00000 0.00009 0.00009 1.91382 A34 1.92281 0.00002 0.00000 0.00072 0.00073 1.92354 A35 1.91184 -0.00001 0.00000 0.00017 0.00017 1.91201 A36 1.85541 0.00000 0.00000 0.00022 0.00021 1.85563 A37 1.94802 -0.00002 0.00000 -0.00164 -0.00167 1.94635 A38 1.92113 0.00004 0.00000 0.00134 0.00134 1.92247 A39 1.92049 -0.00006 0.00000 -0.00071 -0.00071 1.91978 A40 1.91326 0.00002 0.00000 0.00122 0.00123 1.91450 A41 1.90960 0.00002 0.00000 -0.00026 -0.00025 1.90935 A42 1.84872 0.00000 0.00000 0.00015 0.00015 1.84887 A43 2.22741 0.00010 0.00000 -0.00019 -0.00018 2.22723 A44 1.88541 -0.00011 0.00000 0.00013 0.00014 1.88555 A45 2.16173 0.00001 0.00000 0.00015 0.00013 2.16187 A46 2.10280 0.00000 0.00000 0.00069 0.00067 2.10347 A47 2.14922 0.00015 0.00000 0.00065 0.00066 2.14988 A48 2.01235 -0.00015 0.00000 -0.00134 -0.00133 2.01102 A49 1.96540 -0.00007 0.00000 0.00001 0.00000 1.96539 A50 1.91243 -0.00002 0.00000 -0.00085 -0.00084 1.91159 A51 1.90718 0.00004 0.00000 0.00084 0.00084 1.90803 A52 1.91540 -0.00003 0.00000 -0.00080 -0.00080 1.91460 A53 1.91543 0.00009 0.00000 0.00059 0.00060 1.91603 A54 1.84405 -0.00001 0.00000 0.00022 0.00022 1.84427 A55 1.93942 0.00006 0.00000 0.00023 0.00022 1.93963 A56 1.91123 -0.00005 0.00000 -0.00076 -0.00076 1.91047 A57 1.92274 0.00001 0.00000 0.00066 0.00067 1.92341 A58 1.91276 0.00002 0.00000 -0.00024 -0.00024 1.91251 A59 1.91912 -0.00004 0.00000 0.00006 0.00006 1.91919 A60 1.85675 0.00001 0.00000 0.00004 0.00004 1.85678 D1 -0.30151 -0.00002 0.00000 0.00036 0.00036 -0.30115 D2 1.79747 0.00002 0.00000 0.00096 0.00096 1.79843 D3 -2.44566 0.00000 0.00000 0.00072 0.00072 -2.44495 D4 1.81672 -0.00002 0.00000 0.00033 0.00033 1.81706 D5 -2.36748 0.00002 0.00000 0.00093 0.00093 -2.36655 D6 -0.32743 0.00000 0.00000 0.00069 0.00069 -0.32673 D7 -2.44602 -0.00002 0.00000 0.00030 0.00030 -2.44572 D8 -0.34705 0.00002 0.00000 0.00090 0.00090 -0.34614 D9 1.69301 0.00000 0.00000 0.00066 0.00066 1.69367 D10 0.92024 0.00000 0.00000 0.00016 0.00016 0.92040 D11 3.06191 0.00001 0.00000 0.00033 0.00033 3.06224 D12 -1.19919 0.00000 0.00000 0.00039 0.00039 -1.19880 D13 -1.19395 -0.00001 0.00000 0.00017 0.00017 -1.19379 D14 0.94771 0.00000 0.00000 0.00034 0.00034 0.94805 D15 2.96980 -0.00001 0.00000 0.00040 0.00040 2.97020 D16 3.06713 -0.00001 0.00000 0.00012 0.00012 3.06725 D17 -1.07439 0.00000 0.00000 0.00030 0.00030 -1.07409 D18 0.94770 -0.00001 0.00000 0.00035 0.00035 0.94805 D19 -0.73245 0.00003 0.00000 -0.00020 -0.00020 -0.73265 D20 1.81750 -0.00003 0.00000 -0.00001 -0.00001 1.81748 D21 -2.82929 0.00001 0.00000 -0.00071 -0.00071 -2.83000 D22 -0.27934 -0.00005 0.00000 -0.00052 -0.00052 -0.27987 D23 1.36256 0.00003 0.00000 -0.00046 -0.00046 1.36210 D24 -2.37068 -0.00003 0.00000 -0.00027 -0.00027 -2.37095 D25 1.37216 -0.00015 0.00000 -0.00133 -0.00133 1.37084 D26 -1.45573 -0.00014 0.00000 -0.00023 -0.00023 -1.45596 D27 -1.15114 -0.00008 0.00000 -0.00155 -0.00155 -1.15269 D28 2.30414 -0.00007 0.00000 -0.00045 -0.00045 2.30369 D29 -0.66671 0.00008 0.00000 0.00176 0.00176 -0.66494 D30 1.42727 0.00007 0.00000 0.00208 0.00208 1.42935 D31 -2.76518 0.00005 0.00000 0.00185 0.00185 -2.76333 D32 2.05214 -0.00002 0.00000 0.00046 0.00046 2.05260 D33 -2.13706 -0.00003 0.00000 0.00078 0.00078 -2.13629 D34 -0.04633 -0.00005 0.00000 0.00055 0.00055 -0.04578 D35 2.61834 -0.00011 0.00000 -0.00049 -0.00050 2.61785 D36 -0.38541 -0.00015 0.00000 -0.00124 -0.00123 -0.38664 D37 -0.12536 -0.00001 0.00000 0.00069 0.00069 -0.12467 D38 -3.12911 -0.00005 0.00000 -0.00005 -0.00005 -3.12916 D39 -0.40141 0.00001 0.00000 -0.00122 -0.00122 -0.40263 D40 -2.54031 -0.00001 0.00000 -0.00148 -0.00148 -2.54178 D41 1.72065 0.00000 0.00000 -0.00149 -0.00150 1.71915 D42 -2.52747 0.00001 0.00000 -0.00147 -0.00147 -2.52894 D43 1.61682 -0.00001 0.00000 -0.00173 -0.00173 1.61509 D44 -0.40541 0.00000 0.00000 -0.00175 -0.00175 -0.40716 D45 1.70051 0.00003 0.00000 -0.00141 -0.00141 1.69910 D46 -0.43839 0.00001 0.00000 -0.00166 -0.00166 -0.44005 D47 -2.46062 0.00002 0.00000 -0.00168 -0.00168 -2.46230 D48 0.68650 -0.00002 0.00000 0.01159 0.01159 0.69809 D49 2.81512 0.00002 0.00000 0.01296 0.01295 2.82807 D50 -1.43702 0.00001 0.00000 0.01351 0.01351 -1.42350 D51 2.81979 0.00000 0.00000 0.01177 0.01176 2.83155 D52 -1.33478 0.00003 0.00000 0.01314 0.01313 -1.32165 D53 0.69627 0.00003 0.00000 0.01369 0.01369 0.70996 D54 -1.42965 -0.00001 0.00000 0.01243 0.01243 -1.41722 D55 0.69896 0.00002 0.00000 0.01380 0.01380 0.71276 D56 2.73001 0.00002 0.00000 0.01435 0.01436 2.74437 D57 -1.09032 -0.00004 0.00000 -0.00326 -0.00325 -1.09357 D58 1.02522 -0.00001 0.00000 -0.00392 -0.00392 1.02130 D59 3.06152 -0.00003 0.00000 -0.00394 -0.00394 3.05758 D60 3.06202 -0.00003 0.00000 -0.00336 -0.00336 3.05866 D61 -1.10563 0.00000 0.00000 -0.00403 -0.00403 -1.10965 D62 0.93067 -0.00002 0.00000 -0.00404 -0.00404 0.92663 D63 1.02694 -0.00003 0.00000 -0.00414 -0.00414 1.02280 D64 -3.14070 -0.00001 0.00000 -0.00481 -0.00481 3.13767 D65 -1.10441 -0.00002 0.00000 -0.00483 -0.00483 -1.10923 D66 -2.94873 0.00000 0.00000 -0.01223 -0.01223 -2.96096 D67 0.03487 0.00004 0.00000 -0.01139 -0.01139 0.02347 D68 1.20132 -0.00005 0.00000 -0.01367 -0.01367 1.18765 D69 -2.09828 -0.00001 0.00000 -0.01283 -0.01283 -2.11111 D70 -0.81892 -0.00007 0.00000 -0.01440 -0.01440 -0.83333 D71 2.16467 -0.00004 0.00000 -0.01356 -0.01356 2.15111 D72 2.62119 -0.00006 0.00000 0.00169 0.00170 2.62288 D73 -0.73749 -0.00011 0.00000 0.00154 0.00154 -0.73595 D74 -0.38897 -0.00011 0.00000 0.00102 0.00102 -0.38795 D75 2.53554 -0.00015 0.00000 0.00087 0.00087 2.53640 D76 -0.02589 0.00010 0.00000 0.00833 0.00833 -0.01756 D77 2.11115 -0.00001 0.00000 0.00671 0.00670 2.11786 D78 -2.15921 0.00000 0.00000 0.00697 0.00697 -2.15224 D79 -2.96665 0.00010 0.00000 0.00826 0.00826 -2.95839 D80 -0.82961 0.00000 0.00000 0.00663 0.00663 -0.82298 D81 1.18321 0.00000 0.00000 0.00689 0.00690 1.19010 D82 0.73955 -0.00006 0.00000 -0.00710 -0.00710 0.73245 D83 -1.37510 -0.00004 0.00000 -0.00613 -0.00613 -1.38122 D84 2.87300 -0.00004 0.00000 -0.00607 -0.00607 2.86693 D85 -1.39582 0.00004 0.00000 -0.00544 -0.00544 -1.40127 D86 2.77271 0.00005 0.00000 -0.00447 -0.00447 2.76824 D87 0.73763 0.00006 0.00000 -0.00441 -0.00441 0.73322 D88 2.86822 0.00002 0.00000 -0.00559 -0.00559 2.86262 D89 0.75357 0.00003 0.00000 -0.00462 -0.00462 0.74895 D90 -1.28152 0.00004 0.00000 -0.00456 -0.00456 -1.28608 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.028147 0.001800 NO RMS Displacement 0.006929 0.001200 NO Predicted change in Energy=-4.091369D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359461 -0.314653 -1.110190 2 6 0 -1.646873 -1.410265 -0.247917 3 6 0 -1.273226 -0.744216 1.039206 4 6 0 -0.754335 0.573997 0.818347 5 6 0 -1.768371 1.622091 0.554862 6 6 0 -2.855453 0.928814 -0.328200 7 1 0 -1.648539 0.023055 -1.887306 8 1 0 -2.322248 -2.264188 -0.067192 9 1 0 -2.226954 2.017029 1.479242 10 1 0 -3.263236 1.662504 -1.044384 11 6 0 2.800139 0.688603 -0.661573 12 6 0 1.427956 1.317639 -0.365058 13 6 0 0.597515 0.434552 0.507412 14 6 0 1.034663 -0.799281 1.013370 15 6 0 2.143593 -1.546459 0.341239 16 6 0 2.672128 -0.822028 -0.909284 17 1 0 3.259635 1.181285 -1.536994 18 1 0 1.557712 2.306002 0.119477 19 1 0 2.973908 -1.704765 1.060939 20 1 0 1.985065 -0.999560 -1.759039 21 1 0 -0.782454 -1.808925 -0.807257 22 1 0 -3.215743 -0.769788 -1.636034 23 1 0 -3.693196 0.623807 0.326008 24 1 0 -1.324016 2.485559 0.028834 25 1 0 0.886833 1.512293 -1.313887 26 1 0 3.483763 0.867646 0.190532 27 1 0 3.649086 -1.244250 -1.205001 28 1 0 1.788413 -2.561046 0.065506 29 1 0 0.750076 -1.174853 1.991775 30 1 0 -1.875706 -0.970494 1.906691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565779 0.000000 3 C 2.446289 1.496636 0.000000 4 C 2.661838 2.422982 1.433775 0.000000 5 C 2.621595 3.139172 2.465596 1.481956 0.000000 6 C 1.550395 2.634085 2.678110 2.419745 1.562747 7 H 1.106059 2.177615 3.048612 2.902360 2.921550 8 H 2.211316 1.103620 2.152877 3.361224 3.974531 9 H 3.487041 3.881484 2.954268 2.165117 1.104876 10 H 2.174923 3.562149 3.754169 3.308958 2.189484 11 C 5.275344 4.934803 4.640897 3.851958 4.818963 12 C 4.190958 4.112148 3.676899 2.591495 3.339978 13 C 3.452775 3.001858 2.274196 1.394139 2.647625 14 C 4.032920 3.025687 2.308690 2.263722 3.732328 15 C 4.888915 3.838396 3.578464 3.622423 5.038730 16 C 5.061095 4.408764 4.400964 4.083411 5.275934 17 H 5.830457 5.696637 5.557984 4.693440 5.463608 18 H 4.870746 4.920873 4.261918 2.972175 3.423467 19 H 5.923769 4.811595 4.354454 4.376231 5.814920 20 H 4.445786 3.955142 4.302538 4.077170 5.129861 21 H 2.193530 1.104089 2.187210 2.884735 3.820899 22 H 1.103122 2.190532 3.306196 3.726697 3.551900 23 H 2.173066 2.941815 2.869911 2.980232 2.180343 24 H 3.195420 3.918964 3.384506 2.145213 1.104417 25 H 3.730637 4.012145 3.910848 2.849606 3.248752 26 H 6.101883 5.630678 5.093848 4.294398 5.318537 27 H 6.080772 5.384307 5.432831 5.175913 6.376666 28 H 4.861419 3.636443 3.690880 4.106193 5.512605 29 H 4.475639 3.288921 2.277408 2.588177 4.028671 30 H 3.125014 2.210905 1.080146 2.197139 2.925826 6 7 8 9 10 6 C 0.000000 7 H 2.169758 0.000000 8 H 3.247722 2.999697 0.000000 9 H 2.201379 3.955267 4.552951 0.000000 10 H 1.103407 2.450624 4.154429 2.751046 0.000000 11 C 5.670500 4.662200 5.942315 5.623119 6.153011 12 C 4.301179 3.668515 5.194443 4.153186 4.752651 13 C 3.586855 3.308891 4.017261 3.380282 4.338356 14 C 4.463085 4.036053 3.818693 4.334372 5.363457 15 C 5.618326 4.670123 4.541551 5.752840 6.438260 16 C 5.827286 4.509862 5.266188 6.145430 6.435814 17 H 6.238527 5.055134 6.722277 6.316550 6.559122 18 H 4.644684 4.418039 5.997965 4.031893 5.001020 19 H 6.545754 5.748436 5.443794 6.409032 7.394109 20 H 5.403383 3.776940 4.797351 6.109613 5.928067 21 H 3.467282 2.296250 1.768029 4.685359 4.273328 22 H 2.173818 1.774222 2.343679 4.295229 2.503667 23 H 1.105816 3.072504 3.220966 2.328279 1.772493 24 H 2.212742 3.137010 4.854461 1.771581 2.364273 25 H 3.913660 2.995789 5.110212 4.213311 4.161522 26 H 6.360698 5.601005 6.601860 5.966082 6.904984 27 H 6.913756 5.489666 6.163742 7.236639 7.500348 28 H 5.822338 4.722678 4.123501 6.251447 6.677528 29 H 4.775724 4.715464 3.855537 4.394714 5.777156 30 H 3.092251 3.928505 2.401928 3.038319 4.191272 11 12 13 14 15 11 C 0.000000 12 C 1.538342 0.000000 13 C 2.506516 1.493546 0.000000 14 C 2.852392 2.556579 1.403366 0.000000 15 C 2.536175 3.035465 2.518407 1.496583 0.000000 16 C 1.536149 2.534231 2.808922 2.525551 1.538817 17 H 1.104642 2.178778 3.438617 3.921415 3.494838 18 H 2.183952 1.108365 2.138878 3.273440 3.903062 19 H 2.953887 3.682168 3.245044 2.140756 1.110159 20 H 2.172250 2.760972 3.019731 2.937623 2.176096 21 H 4.369650 3.854459 2.943783 2.763327 3.154311 22 H 6.266363 5.247539 4.537150 5.008608 5.765006 23 H 6.568327 5.213940 4.298712 4.985007 6.227229 24 H 4.551305 3.015384 2.850956 4.162073 5.327202 25 H 2.182824 1.109495 2.135969 3.283497 3.697952 26 H 1.107014 2.176584 2.935713 3.074703 2.765261 27 H 2.179896 3.493165 3.881085 3.457510 2.179151 28 H 3.480294 3.919121 3.253786 2.137849 1.109760 29 H 3.836077 3.496671 2.194719 1.085966 2.191860 30 H 5.586780 4.616339 3.170009 3.049194 4.351683 16 17 18 19 20 16 C 0.000000 17 H 2.180011 0.000000 18 H 3.476327 2.627818 0.000000 19 H 2.179925 3.893607 4.356399 0.000000 20 H 1.107094 2.535728 3.825990 3.070407 0.000000 21 H 3.594233 5.080586 4.823675 4.196577 3.036465 22 H 5.932783 6.763653 5.943751 6.816129 5.207334 23 H 6.643322 7.219654 5.517651 7.100186 6.263017 24 H 5.271563 5.016254 2.888740 6.090666 5.127628 25 H 2.966486 2.406144 1.770476 4.510558 2.777352 26 H 2.173326 1.770014 2.404909 2.763124 3.087617 27 H 1.104612 2.478934 4.328092 2.408821 1.770818 28 H 2.180676 4.328688 4.872811 1.769040 2.409538 29 H 3.497844 4.929654 4.034121 2.468338 3.952788 30 H 5.351127 6.546820 5.071284 4.977269 5.323906 21 22 23 24 25 21 H 0.000000 22 H 2.772647 0.000000 23 H 3.959153 2.453502 0.000000 24 H 4.408507 4.116758 3.027779 0.000000 25 H 3.751491 4.705614 4.945233 2.763693 0.000000 26 H 5.134220 7.134487 7.182377 5.075286 3.069672 27 H 4.485042 6.894692 7.729342 6.337632 3.903899 28 H 2.817224 5.580807 6.345012 5.929315 4.394048 29 H 3.253501 5.390064 5.074704 4.642587 4.262260 30 H 3.043630 3.793004 2.888533 3.971777 4.916094 26 27 28 29 30 26 H 0.000000 27 H 2.536720 0.000000 28 H 3.826979 2.609644 0.000000 29 H 3.858669 4.316069 2.590403 0.000000 30 H 5.920124 6.346724 4.398362 2.635096 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.251142 -0.479730 1.262063 2 6 0 1.436920 -1.560781 0.474641 3 6 0 1.209224 -0.992457 -0.891039 4 6 0 0.860360 0.396949 -0.831390 5 6 0 1.992071 1.329489 -0.617397 6 6 0 2.939730 0.600854 0.389188 7 1 0 1.558998 0.025908 1.961087 8 1 0 2.000456 -2.507951 0.417436 9 1 0 2.537407 1.562935 -1.549525 10 1 0 3.410395 1.348290 1.050489 11 6 0 -2.706943 1.118528 0.430061 12 6 0 -1.252359 1.533026 0.149218 13 6 0 -0.509953 0.464238 -0.583725 14 6 0 -1.084699 -0.750493 -0.988115 15 6 0 -2.310034 -1.275277 -0.307735 16 6 0 -2.790373 -0.361392 0.833336 17 1 0 -3.133744 1.755419 1.225326 18 1 0 -1.229736 2.473055 -0.437558 19 1 0 -3.122908 -1.401883 -1.053161 20 1 0 -2.169258 -0.534028 1.733374 21 1 0 0.504570 -1.784871 1.021925 22 1 0 3.016783 -0.981913 1.877272 23 1 0 3.756609 0.124331 -0.183930 24 1 0 1.644024 2.293196 -0.205247 25 1 0 -0.730731 1.756486 1.102606 26 1 0 -3.324353 1.291969 -0.472270 27 1 0 -3.826175 -0.622276 1.114799 28 1 0 -2.104080 -2.291915 0.086723 29 1 0 -0.811286 -1.260528 -1.907044 30 1 0 1.812519 -1.383960 -1.696939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7328279 0.6668921 0.5964571 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 416.5790111395 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000325 -0.000026 -0.000196 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.903665463156E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000764 0.000008551 -0.000011254 2 6 -0.000080921 -0.000003893 -0.000015841 3 6 0.000028539 -0.000054444 -0.000120999 4 6 0.000244415 0.000082315 0.000179489 5 6 -0.000016963 -0.000047642 -0.000041374 6 6 0.000002178 -0.000029379 0.000025000 7 1 -0.000011278 -0.000002663 -0.000012618 8 1 0.000006529 -0.000011688 -0.000012882 9 1 -0.000007732 -0.000004169 0.000001724 10 1 0.000010444 0.000004433 -0.000003146 11 6 0.000022662 -0.000028728 -0.000019873 12 6 0.000074298 0.000014810 0.000092284 13 6 -0.000287798 -0.000062087 -0.000122905 14 6 -0.000038334 0.000048252 0.000033011 15 6 -0.000000422 0.000007575 -0.000082880 16 6 -0.000021916 0.000020871 0.000024511 17 1 0.000007970 0.000002840 0.000008015 18 1 0.000002198 0.000000358 -0.000011426 19 1 0.000006725 0.000011767 0.000000771 20 1 0.000001872 0.000001524 0.000002323 21 1 0.000016804 -0.000004119 -0.000005203 22 1 -0.000004559 -0.000003067 0.000006652 23 1 -0.000006274 0.000003180 -0.000009961 24 1 -0.000012763 0.000013259 0.000002785 25 1 0.000006711 -0.000014415 -0.000015359 26 1 -0.000004968 -0.000012719 0.000003587 27 1 -0.000000455 -0.000002066 0.000004819 28 1 0.000002051 -0.000014120 0.000005663 29 1 0.000086227 0.000031207 0.000073239 30 1 -0.000026004 0.000044258 0.000021848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287798 RMS 0.000055886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138400 RMS 0.000025193 Search for a saddle point. Step number 41 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 25 26 27 29 30 31 32 33 34 35 37 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04950 0.00090 0.00133 0.00287 0.00325 Eigenvalues --- 0.00997 0.01164 0.01771 0.01882 0.02504 Eigenvalues --- 0.02971 0.03066 0.03070 0.03154 0.03167 Eigenvalues --- 0.03254 0.03327 0.03390 0.03408 0.03495 Eigenvalues --- 0.03722 0.03809 0.04061 0.04445 0.04650 Eigenvalues --- 0.04738 0.05924 0.06019 0.06568 0.06637 Eigenvalues --- 0.06751 0.06809 0.06859 0.07272 0.07323 Eigenvalues --- 0.07394 0.07456 0.07652 0.08383 0.08735 Eigenvalues --- 0.09085 0.09537 0.09579 0.09657 0.09812 Eigenvalues --- 0.12415 0.13430 0.14144 0.15372 0.16279 Eigenvalues --- 0.16805 0.20205 0.21996 0.23944 0.24521 Eigenvalues --- 0.24734 0.24859 0.25139 0.25293 0.25400 Eigenvalues --- 0.25404 0.25437 0.25441 0.25463 0.25468 Eigenvalues --- 0.26096 0.26528 0.27050 0.27158 0.27466 Eigenvalues --- 0.27688 0.31288 0.31423 0.34448 0.34487 Eigenvalues --- 0.34516 0.34957 0.38207 0.39476 0.43108 Eigenvalues --- 0.43700 0.49817 0.54358 0.64406 Eigenvectors required to have negative eigenvalues: D73 D26 A17 D37 A44 1 0.30226 0.29896 0.28738 0.26550 0.24609 D66 D70 D68 A18 D25 1 -0.21375 -0.20299 -0.20212 -0.17755 0.17320 RFO step: Lambda0=4.226810510D-08 Lambda=-1.74609354D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00292717 RMS(Int)= 0.00000348 Iteration 2 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95889 -0.00001 0.00000 0.00007 0.00007 2.95897 R2 2.92982 -0.00001 0.00000 -0.00001 -0.00001 2.92981 R3 2.09015 0.00000 0.00000 -0.00004 -0.00004 2.09010 R4 2.08460 0.00000 0.00000 0.00005 0.00005 2.08465 R5 2.82823 0.00006 0.00000 -0.00015 -0.00015 2.82808 R6 2.08554 0.00000 0.00000 -0.00005 -0.00005 2.08549 R7 2.08643 0.00002 0.00000 0.00011 0.00011 2.08653 R8 2.70944 0.00004 0.00000 -0.00008 -0.00008 2.70936 R9 2.04118 0.00002 0.00000 0.00020 0.00020 2.04138 R10 2.80049 0.00001 0.00000 0.00003 0.00003 2.80053 R11 2.63454 -0.00014 0.00000 -0.00058 -0.00058 2.63396 R12 2.95316 0.00001 0.00000 -0.00002 -0.00002 2.95314 R13 2.08791 0.00000 0.00000 0.00004 0.00004 2.08796 R14 2.08704 0.00000 0.00000 0.00002 0.00002 2.08706 R15 2.08514 0.00000 0.00000 0.00006 0.00006 2.08520 R16 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 R17 2.90704 0.00001 0.00000 0.00001 0.00001 2.90705 R18 2.90290 -0.00004 0.00000 -0.00020 -0.00019 2.90271 R19 2.08747 0.00000 0.00000 -0.00005 -0.00005 2.08742 R20 2.09195 0.00000 0.00000 0.00002 0.00002 2.09198 R21 2.82239 0.00003 0.00000 0.00015 0.00015 2.82255 R22 2.09451 0.00000 0.00000 -0.00009 -0.00009 2.09442 R23 2.09664 0.00001 0.00000 0.00004 0.00004 2.09668 R24 2.65198 -0.00001 0.00000 -0.00013 -0.00013 2.65184 R25 2.82813 0.00002 0.00000 0.00016 0.00016 2.82830 R26 2.05218 0.00003 0.00000 0.00003 0.00003 2.05221 R27 2.90794 -0.00005 0.00000 -0.00014 -0.00014 2.90781 R28 2.09790 0.00000 0.00000 0.00001 0.00001 2.09791 R29 2.09714 0.00001 0.00000 0.00008 0.00008 2.09722 R30 2.09210 0.00000 0.00000 -0.00002 -0.00002 2.09209 R31 2.08741 0.00000 0.00000 0.00003 0.00003 2.08744 A1 2.01422 -0.00004 0.00000 0.00025 0.00025 2.01446 A2 1.88394 0.00002 0.00000 0.00009 0.00009 1.88402 A3 1.90401 0.00001 0.00000 -0.00017 -0.00017 1.90384 A4 1.89138 0.00002 0.00000 0.00010 0.00011 1.89149 A5 1.89971 0.00000 0.00000 -0.00022 -0.00022 1.89948 A6 1.86500 -0.00001 0.00000 -0.00006 -0.00006 1.86494 A7 1.85025 0.00000 0.00000 -0.00033 -0.00033 1.84991 A8 1.93166 -0.00001 0.00000 0.00015 0.00015 1.93182 A9 1.90707 0.00002 0.00000 0.00001 0.00001 1.90708 A10 1.93509 0.00002 0.00000 0.00042 0.00042 1.93551 A11 1.98331 -0.00001 0.00000 -0.00019 -0.00019 1.98312 A12 1.85740 -0.00001 0.00000 -0.00005 -0.00005 1.85736 A13 1.94662 0.00006 0.00000 0.00036 0.00036 1.94698 A14 2.04677 -0.00001 0.00000 -0.00003 -0.00003 2.04674 A15 2.11552 -0.00005 0.00000 -0.00080 -0.00080 2.11471 A16 2.01527 -0.00008 0.00000 -0.00068 -0.00068 2.01460 A17 1.86850 0.00001 0.00000 0.00024 0.00024 1.86874 A18 2.33864 0.00005 0.00000 0.00034 0.00034 2.33898 A19 1.83662 0.00003 0.00000 0.00038 0.00038 1.83699 A20 1.96932 -0.00001 0.00000 -0.00006 -0.00006 1.96925 A21 1.94155 0.00000 0.00000 -0.00002 -0.00002 1.94153 A22 1.92049 -0.00002 0.00000 -0.00017 -0.00017 1.92032 A23 1.93647 -0.00001 0.00000 -0.00004 -0.00004 1.93643 A24 1.86086 0.00000 0.00000 -0.00008 -0.00008 1.86078 A25 2.00234 0.00004 0.00000 0.00057 0.00057 2.00291 A26 1.90091 -0.00001 0.00000 -0.00018 -0.00018 1.90073 A27 1.89604 -0.00002 0.00000 -0.00010 -0.00010 1.89594 A28 1.90590 -0.00002 0.00000 -0.00026 -0.00026 1.90564 A29 1.89131 -0.00001 0.00000 -0.00002 -0.00002 1.89129 A30 1.86233 0.00001 0.00000 -0.00005 -0.00005 1.86227 A31 1.93785 0.00000 0.00000 -0.00037 -0.00037 1.93747 A32 1.91922 0.00000 0.00000 0.00019 0.00019 1.91941 A33 1.91382 0.00000 0.00000 -0.00003 -0.00003 1.91379 A34 1.92354 0.00000 0.00000 0.00025 0.00025 1.92378 A35 1.91201 0.00000 0.00000 -0.00006 -0.00006 1.91195 A36 1.85563 0.00000 0.00000 0.00004 0.00004 1.85567 A37 1.94635 0.00003 0.00000 -0.00014 -0.00015 1.94620 A38 1.92247 0.00000 0.00000 0.00005 0.00005 1.92252 A39 1.91978 -0.00003 0.00000 -0.00011 -0.00011 1.91967 A40 1.91450 -0.00001 0.00000 0.00017 0.00018 1.91467 A41 1.90935 0.00000 0.00000 -0.00007 -0.00007 1.90928 A42 1.84887 0.00001 0.00000 0.00011 0.00011 1.84898 A43 2.22723 0.00006 0.00000 0.00073 0.00073 2.22796 A44 1.88555 0.00001 0.00000 0.00017 0.00017 1.88572 A45 2.16187 -0.00007 0.00000 -0.00067 -0.00067 2.16120 A46 2.10347 0.00001 0.00000 0.00004 0.00004 2.10351 A47 2.14988 0.00001 0.00000 -0.00024 -0.00024 2.14963 A48 2.01102 -0.00003 0.00000 0.00008 0.00008 2.01110 A49 1.96539 0.00003 0.00000 0.00047 0.00047 1.96586 A50 1.91159 0.00000 0.00000 0.00004 0.00004 1.91162 A51 1.90803 -0.00002 0.00000 -0.00035 -0.00035 1.90768 A52 1.91460 -0.00004 0.00000 -0.00014 -0.00014 1.91447 A53 1.91603 0.00002 0.00000 0.00001 0.00001 1.91604 A54 1.84427 0.00000 0.00000 -0.00006 -0.00006 1.84422 A55 1.93963 -0.00003 0.00000 0.00000 0.00000 1.93963 A56 1.91047 0.00002 0.00000 0.00007 0.00007 1.91054 A57 1.92341 0.00000 0.00000 0.00000 0.00000 1.92341 A58 1.91251 0.00001 0.00000 0.00010 0.00010 1.91261 A59 1.91919 0.00000 0.00000 -0.00008 -0.00008 1.91911 A60 1.85678 0.00000 0.00000 -0.00009 -0.00009 1.85670 D1 -0.30115 -0.00002 0.00000 0.00289 0.00289 -0.29827 D2 1.79843 -0.00001 0.00000 0.00327 0.00327 1.80170 D3 -2.44495 -0.00001 0.00000 0.00331 0.00331 -2.44164 D4 1.81706 -0.00001 0.00000 0.00326 0.00326 1.82031 D5 -2.36655 0.00000 0.00000 0.00364 0.00364 -2.36291 D6 -0.32673 0.00000 0.00000 0.00368 0.00368 -0.32306 D7 -2.44572 0.00000 0.00000 0.00314 0.00314 -2.44258 D8 -0.34614 0.00001 0.00000 0.00352 0.00352 -0.34262 D9 1.69367 0.00000 0.00000 0.00356 0.00356 1.69723 D10 0.92040 0.00001 0.00000 -0.00202 -0.00202 0.91838 D11 3.06224 0.00001 0.00000 -0.00210 -0.00210 3.06015 D12 -1.19880 0.00000 0.00000 -0.00231 -0.00231 -1.20111 D13 -1.19379 0.00000 0.00000 -0.00238 -0.00238 -1.19617 D14 0.94805 0.00000 0.00000 -0.00246 -0.00246 0.94560 D15 2.97020 -0.00001 0.00000 -0.00267 -0.00267 2.96753 D16 3.06725 0.00000 0.00000 -0.00224 -0.00224 3.06501 D17 -1.07409 -0.00001 0.00000 -0.00232 -0.00232 -1.07641 D18 0.94805 -0.00001 0.00000 -0.00253 -0.00253 0.94552 D19 -0.73265 -0.00001 0.00000 -0.00266 -0.00266 -0.73531 D20 1.81748 -0.00003 0.00000 -0.00365 -0.00365 1.81383 D21 -2.83000 0.00000 0.00000 -0.00287 -0.00287 -2.83287 D22 -0.27987 -0.00002 0.00000 -0.00387 -0.00387 -0.28373 D23 1.36210 0.00000 0.00000 -0.00298 -0.00298 1.35911 D24 -2.37095 -0.00002 0.00000 -0.00398 -0.00398 -2.37493 D25 1.37084 -0.00003 0.00000 0.00050 0.00050 1.37134 D26 -1.45596 -0.00001 0.00000 0.00064 0.00064 -1.45532 D27 -1.15269 -0.00003 0.00000 0.00122 0.00122 -1.15148 D28 2.30369 0.00000 0.00000 0.00136 0.00136 2.30505 D29 -0.66494 0.00003 0.00000 0.00100 0.00100 -0.66395 D30 1.42935 0.00002 0.00000 0.00099 0.00099 1.43035 D31 -2.76333 0.00002 0.00000 0.00083 0.00083 -2.76249 D32 2.05260 -0.00002 0.00000 0.00069 0.00069 2.05330 D33 -2.13629 -0.00002 0.00000 0.00069 0.00069 -2.13560 D34 -0.04578 -0.00003 0.00000 0.00053 0.00053 -0.04525 D35 2.61785 -0.00007 0.00000 0.00045 0.00045 2.61830 D36 -0.38664 -0.00010 0.00000 -0.00135 -0.00135 -0.38799 D37 -0.12467 0.00000 0.00000 0.00091 0.00091 -0.12377 D38 -3.12916 -0.00003 0.00000 -0.00090 -0.00090 -3.13006 D39 -0.40263 0.00000 0.00000 0.00008 0.00008 -0.40256 D40 -2.54178 0.00000 0.00000 0.00011 0.00011 -2.54168 D41 1.71915 0.00000 0.00000 0.00032 0.00032 1.71947 D42 -2.52894 0.00000 0.00000 0.00002 0.00002 -2.52892 D43 1.61509 0.00000 0.00000 0.00005 0.00005 1.61515 D44 -0.40716 0.00000 0.00000 0.00027 0.00027 -0.40689 D45 1.69910 0.00001 0.00000 0.00025 0.00025 1.69935 D46 -0.44005 0.00001 0.00000 0.00028 0.00028 -0.43977 D47 -2.46230 0.00001 0.00000 0.00050 0.00050 -2.46180 D48 0.69809 0.00000 0.00000 0.00291 0.00291 0.70100 D49 2.82807 0.00001 0.00000 0.00307 0.00307 2.83114 D50 -1.42350 0.00000 0.00000 0.00317 0.00317 -1.42033 D51 2.83155 0.00000 0.00000 0.00310 0.00310 2.83466 D52 -1.32165 0.00001 0.00000 0.00326 0.00326 -1.31839 D53 0.70996 0.00000 0.00000 0.00336 0.00336 0.71332 D54 -1.41722 0.00000 0.00000 0.00325 0.00325 -1.41397 D55 0.71276 0.00001 0.00000 0.00341 0.00341 0.71617 D56 2.74437 0.00001 0.00000 0.00351 0.00351 2.74788 D57 -1.09357 -0.00001 0.00000 -0.00037 -0.00036 -1.09394 D58 1.02130 0.00000 0.00000 -0.00020 -0.00020 1.02110 D59 3.05758 0.00001 0.00000 -0.00026 -0.00026 3.05732 D60 3.05866 -0.00001 0.00000 -0.00053 -0.00052 3.05814 D61 -1.10965 0.00000 0.00000 -0.00036 -0.00036 -1.11001 D62 0.92663 0.00000 0.00000 -0.00042 -0.00042 0.92621 D63 1.02280 -0.00001 0.00000 -0.00069 -0.00069 1.02212 D64 3.13767 0.00000 0.00000 -0.00052 -0.00052 3.13715 D65 -1.10923 0.00001 0.00000 -0.00058 -0.00058 -1.10981 D66 -2.96096 0.00000 0.00000 -0.00394 -0.00394 -2.96490 D67 0.02347 0.00004 0.00000 -0.00179 -0.00179 0.02168 D68 1.18765 -0.00002 0.00000 -0.00403 -0.00403 1.18362 D69 -2.11111 0.00003 0.00000 -0.00188 -0.00188 -2.11298 D70 -0.83333 -0.00002 0.00000 -0.00422 -0.00422 -0.83755 D71 2.15111 0.00002 0.00000 -0.00207 -0.00207 2.14904 D72 2.62288 -0.00001 0.00000 -0.00026 -0.00026 2.62263 D73 -0.73595 -0.00003 0.00000 -0.00096 -0.00096 -0.73691 D74 -0.38795 -0.00005 0.00000 -0.00211 -0.00211 -0.39006 D75 2.53640 -0.00008 0.00000 -0.00281 -0.00281 2.53359 D76 -0.01756 0.00003 0.00000 0.00458 0.00458 -0.01298 D77 2.11786 0.00000 0.00000 0.00475 0.00475 2.12261 D78 -2.15224 0.00000 0.00000 0.00451 0.00451 -2.14774 D79 -2.95839 0.00005 0.00000 0.00527 0.00527 -2.95312 D80 -0.82298 0.00002 0.00000 0.00544 0.00544 -0.81754 D81 1.19010 0.00002 0.00000 0.00519 0.00519 1.19530 D82 0.73245 0.00001 0.00000 -0.00323 -0.00323 0.72922 D83 -1.38122 0.00000 0.00000 -0.00338 -0.00338 -1.38461 D84 2.86693 0.00000 0.00000 -0.00329 -0.00329 2.86364 D85 -1.40127 0.00002 0.00000 -0.00350 -0.00350 -1.40477 D86 2.76824 0.00001 0.00000 -0.00365 -0.00365 2.76459 D87 0.73322 0.00000 0.00000 -0.00356 -0.00356 0.72966 D88 2.86262 0.00002 0.00000 -0.00336 -0.00336 2.85927 D89 0.74895 0.00001 0.00000 -0.00351 -0.00351 0.74544 D90 -1.28608 0.00001 0.00000 -0.00342 -0.00342 -1.28949 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.012794 0.001800 NO RMS Displacement 0.002927 0.001200 NO Predicted change in Energy=-8.518242D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363271 -0.315368 -1.109115 2 6 0 -1.647540 -1.410230 -0.248421 3 6 0 -1.273377 -0.743810 1.038268 4 6 0 -0.753886 0.574091 0.817240 5 6 0 -1.768217 1.622093 0.554424 6 6 0 -2.856826 0.928817 -0.326736 7 1 0 -1.655309 0.021578 -1.889226 8 1 0 -2.320922 -2.265625 -0.067398 9 1 0 -2.225504 2.017632 1.479216 10 1 0 -3.265124 1.662519 -1.042663 11 6 0 2.802190 0.688982 -0.659200 12 6 0 1.428623 1.316949 -0.366834 13 6 0 0.597416 0.434276 0.505466 14 6 0 1.035123 -0.798890 1.012370 15 6 0 2.143396 -1.546916 0.339902 16 6 0 2.675384 -0.821395 -0.908434 17 1 0 3.264588 1.182627 -1.532514 18 1 0 1.556106 2.306375 0.116028 19 1 0 2.972460 -1.708682 1.060282 20 1 0 1.991045 -0.998548 -1.760453 21 1 0 -0.782954 -1.806845 -0.809065 22 1 0 -3.221455 -0.771145 -1.631344 23 1 0 -3.693877 0.624740 0.328789 24 1 0 -1.324445 2.485255 0.027378 25 1 0 0.889331 1.508966 -1.317268 26 1 0 3.482693 0.867486 0.195527 27 1 0 3.653378 -1.243116 -1.201482 28 1 0 1.786126 -2.560146 0.061725 29 1 0 0.751977 -1.172822 1.991840 30 1 0 -1.876454 -0.968743 1.905819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565818 0.000000 3 C 2.445952 1.496557 0.000000 4 C 2.663100 2.423176 1.433732 0.000000 5 C 2.622062 3.139125 2.465049 1.481974 0.000000 6 C 1.550391 2.634320 2.677354 2.420097 1.562736 7 H 1.106036 2.177699 3.049903 2.905648 2.923324 8 H 2.211441 1.103591 2.153084 3.361871 3.975739 9 H 3.487309 3.881882 2.954072 2.165105 1.104899 10 H 2.174808 3.562187 3.753364 3.309113 2.189304 11 C 5.281395 4.937158 4.641610 3.852111 4.819980 12 C 4.194508 4.112700 3.677206 2.591759 3.340901 13 C 3.454635 3.001729 2.274123 1.393833 2.647551 14 C 4.035291 3.026551 2.309303 2.263561 3.732237 15 C 4.891462 3.838750 3.578691 3.622259 5.038785 16 C 5.067976 4.412484 4.403224 4.084755 5.277895 17 H 5.839183 5.700948 5.559965 4.694656 5.466037 18 H 4.871964 4.920297 4.261470 2.971291 3.422215 19 H 5.926014 4.811048 4.354148 4.376732 5.815839 20 H 4.455451 3.961694 4.307456 4.080728 5.134050 21 H 2.193613 1.104145 2.187053 2.883500 3.819354 22 H 1.103148 2.190460 3.304933 3.727482 3.552052 23 H 2.172989 2.943088 2.869688 2.980721 2.180319 24 H 3.195977 3.918578 3.383986 2.145219 1.104427 25 H 3.735096 4.012462 3.911631 2.851364 3.252475 26 H 6.105451 5.630664 5.091826 4.291994 5.316982 27 H 6.088458 5.388505 5.434953 5.177013 6.378584 28 H 4.860801 3.634358 3.689617 4.104376 5.510647 29 H 4.478384 3.291324 2.279345 2.588245 4.028535 30 H 3.123094 2.210896 1.080250 2.196702 2.924109 6 7 8 9 10 6 C 0.000000 7 H 2.169816 0.000000 8 H 3.249448 2.998899 0.000000 9 H 2.201260 3.956735 4.554933 0.000000 10 H 1.103439 2.449665 4.156077 2.750779 0.000000 11 C 5.673845 4.672012 5.943586 5.622797 6.156876 12 C 4.303176 3.675092 5.194573 4.153492 4.754726 13 C 3.587327 3.313554 4.016757 3.379953 4.338720 14 C 4.463793 4.041145 3.818409 4.333870 5.364123 15 C 5.619241 4.675398 4.540107 5.752505 6.439257 16 C 5.831549 4.519675 5.268417 6.146515 6.440301 17 H 6.244199 5.067609 6.725692 6.317345 6.565621 18 H 4.644101 4.422050 5.997348 4.030164 5.000137 19 H 6.546816 5.754098 5.440749 6.409349 7.395595 20 H 5.410373 3.788554 4.802601 6.113270 5.934965 21 H 3.466617 2.295840 1.768020 4.684422 4.272262 22 H 2.173667 1.774183 2.343152 4.294739 2.504231 23 H 1.105816 3.072320 3.224311 2.328036 1.772482 24 H 2.212710 3.138877 4.855184 1.771555 2.363919 25 H 3.918089 3.002442 5.110327 4.216783 4.166351 26 H 6.361291 5.608995 6.600565 5.962734 6.906390 27 H 6.918471 5.500419 6.166355 7.237394 7.505572 28 H 5.820718 4.723873 4.119618 6.249680 6.675754 29 H 4.776624 4.720624 3.857122 4.393993 5.777929 30 H 3.089687 3.928359 2.402715 3.036818 4.188733 11 12 13 14 15 11 C 0.000000 12 C 1.538346 0.000000 13 C 2.506462 1.493627 0.000000 14 C 2.851392 2.556134 1.403296 0.000000 15 C 2.536031 3.035144 2.518449 1.496670 0.000000 16 C 1.536046 2.533823 2.809586 2.525955 1.538745 17 H 1.104615 2.178903 3.439069 3.920887 3.494770 18 H 2.183957 1.108320 2.139042 3.273763 3.904213 19 H 2.955402 3.684364 3.246679 2.140862 1.110164 20 H 2.172204 2.760438 3.021518 2.939761 2.176099 21 H 4.370912 3.852886 2.942114 2.763874 3.154554 22 H 6.273862 5.251890 4.539028 5.010834 5.767951 23 H 6.571084 5.215654 4.299150 4.985725 6.228159 24 H 4.552703 3.016575 2.851075 4.162137 5.327475 25 H 2.182764 1.109518 2.136008 3.282479 3.695579 26 H 1.107026 2.176573 2.934034 3.071586 2.764760 27 H 2.179815 3.492865 3.881523 3.457418 2.179039 28 H 3.479792 3.917057 3.252153 2.137697 1.109802 29 H 3.833759 3.495734 2.194530 1.085983 2.192006 30 H 5.587225 4.616587 3.170092 3.050309 4.352650 16 17 18 19 20 16 C 0.000000 17 H 2.180079 0.000000 18 H 3.476386 2.626673 0.000000 19 H 2.179765 3.894560 4.361005 0.000000 20 H 1.107085 2.536019 3.825294 3.069855 0.000000 21 H 3.597372 5.083593 4.821367 4.196097 3.041965 22 H 5.941198 6.774640 5.945547 6.818242 5.219055 23 H 6.647519 7.224674 5.516836 7.100704 6.270433 24 H 5.273359 5.018897 2.887461 6.092569 5.130857 25 H 2.964408 2.407212 1.770533 4.510591 2.774493 26 H 2.173200 1.770031 2.405922 2.764919 3.087548 27 H 1.104626 2.478905 4.328196 2.407484 1.770766 28 H 2.180652 4.328487 4.872257 1.769039 2.408508 29 H 3.497797 4.927720 4.033622 2.466879 3.955422 30 H 5.353593 6.548346 5.070721 4.977390 5.329163 21 22 23 24 25 21 H 0.000000 22 H 2.774006 0.000000 23 H 3.959898 2.452305 0.000000 24 H 4.406242 4.117541 3.027634 0.000000 25 H 3.748254 4.711275 4.949460 2.768035 0.000000 26 H 5.133906 7.139200 7.181911 5.074843 3.070109 27 H 4.489190 6.904410 7.733872 6.339525 3.902220 28 H 2.815298 5.580580 6.343914 5.927301 4.389024 29 H 3.256235 5.392307 5.075686 4.642431 4.261578 30 H 3.044462 3.789406 2.886042 3.970309 4.917001 26 27 28 29 30 26 H 0.000000 27 H 2.536811 0.000000 28 H 3.826866 2.610918 0.000000 29 H 3.853103 4.315134 2.592195 0.000000 30 H 5.917541 6.348988 4.398606 2.637744 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.255168 -0.481344 1.260533 2 6 0 1.438126 -1.560724 0.473661 3 6 0 1.209662 -0.990933 -0.891192 4 6 0 0.859740 0.398107 -0.830269 5 6 0 1.991495 1.330625 -0.616287 6 6 0 2.941052 0.601102 0.387845 7 1 0 1.565636 0.022727 1.963223 8 1 0 1.999789 -2.508910 0.415412 9 1 0 2.535495 1.565673 -1.548820 10 1 0 3.412071 1.348086 1.049459 11 6 0 -2.709076 1.117747 0.428471 12 6 0 -1.253587 1.532107 0.152131 13 6 0 -0.510114 0.464443 -0.581534 14 6 0 -1.084953 -0.749518 -0.987856 15 6 0 -2.309546 -1.276086 -0.307326 16 6 0 -2.793248 -0.361948 0.832025 17 1 0 -3.138660 1.754988 1.221916 18 1 0 -1.228976 2.473534 -0.432234 19 1 0 -3.121634 -1.406002 -1.053046 20 1 0 -2.174747 -0.534138 1.733936 21 1 0 0.505940 -1.783347 1.021935 22 1 0 3.022965 -0.985028 1.871864 23 1 0 3.757520 0.126138 -0.187150 24 1 0 1.643686 2.293636 -0.202286 25 1 0 -0.734174 1.752785 1.107401 26 1 0 -3.323485 1.290499 -0.476053 27 1 0 -3.829795 -0.623019 1.110614 28 1 0 -2.101105 -2.291638 0.088737 29 1 0 -0.812629 -1.257067 -1.908504 30 1 0 1.813778 -1.380384 -1.697612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7340766 0.6663531 0.5959020 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 416.5417158961 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000382 -0.000057 -0.000144 Ang= -0.05 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) = 0.903658036577E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010212 0.000000004 -0.000006386 2 6 -0.000039179 0.000001803 -0.000003090 3 6 0.000028764 -0.000047191 -0.000000095 4 6 -0.000063874 0.000085993 0.000076632 5 6 -0.000021111 -0.000013526 -0.000037704 6 6 -0.000008314 0.000000285 0.000004409 7 1 -0.000000588 0.000000211 0.000000557 8 1 0.000001610 -0.000003213 -0.000005526 9 1 -0.000000653 -0.000004511 0.000001597 10 1 0.000001426 -0.000001051 -0.000002912 11 6 0.000002212 0.000013406 0.000009491 12 6 0.000011751 0.000008826 0.000034078 13 6 0.000081082 0.000070875 -0.000105888 14 6 0.000002807 -0.000077384 0.000006952 15 6 -0.000023841 -0.000029080 0.000027098 16 6 -0.000016918 -0.000010449 -0.000019381 17 1 -0.000000261 0.000003689 0.000000627 18 1 -0.000005645 0.000003476 0.000000456 19 1 -0.000000307 0.000010381 0.000001322 20 1 -0.000003357 0.000003286 -0.000001030 21 1 0.000001687 0.000002426 0.000000322 22 1 0.000000089 -0.000000256 0.000000602 23 1 -0.000003391 0.000002769 -0.000001600 24 1 -0.000007699 0.000006368 0.000000245 25 1 0.000007009 -0.000001883 -0.000004988 26 1 0.000002354 0.000001329 0.000000776 27 1 0.000000093 -0.000005710 -0.000000506 28 1 0.000006425 -0.000007513 0.000006215 29 1 0.000031087 -0.000006608 0.000014123 30 1 0.000006530 -0.000006752 0.000003603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105888 RMS 0.000025739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100809 RMS 0.000015440 Search for a saddle point. Step number 42 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 25 26 27 29 30 31 32 33 34 35 37 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05162 0.00118 0.00153 0.00249 0.00312 Eigenvalues --- 0.00982 0.01163 0.01758 0.01883 0.02502 Eigenvalues --- 0.02969 0.03066 0.03070 0.03152 0.03167 Eigenvalues --- 0.03245 0.03323 0.03390 0.03408 0.03487 Eigenvalues --- 0.03721 0.03795 0.04060 0.04431 0.04650 Eigenvalues --- 0.04737 0.05925 0.06017 0.06566 0.06637 Eigenvalues --- 0.06750 0.06808 0.06859 0.07272 0.07323 Eigenvalues --- 0.07394 0.07456 0.07654 0.08368 0.08718 Eigenvalues --- 0.09092 0.09522 0.09580 0.09646 0.09809 Eigenvalues --- 0.12425 0.13436 0.14130 0.15381 0.16271 Eigenvalues --- 0.16804 0.20153 0.21976 0.23945 0.24521 Eigenvalues --- 0.24734 0.24853 0.25138 0.25291 0.25400 Eigenvalues --- 0.25404 0.25437 0.25441 0.25463 0.25468 Eigenvalues --- 0.26096 0.26518 0.27051 0.27153 0.27466 Eigenvalues --- 0.27680 0.31287 0.31422 0.34454 0.34488 Eigenvalues --- 0.34515 0.34947 0.38208 0.39472 0.43103 Eigenvalues --- 0.43697 0.49826 0.54355 0.64375 Eigenvectors required to have negative eigenvalues: D73 D26 A17 D37 A44 1 0.30335 0.29840 0.28971 0.26045 0.24823 D66 D70 D68 A18 D25 1 -0.20333 -0.19056 -0.19032 -0.17900 0.17474 RFO step: Lambda0=8.843551453D-08 Lambda=-2.26859082D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067426 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95897 0.00000 0.00000 -0.00003 -0.00003 2.95894 R2 2.92981 0.00000 0.00000 0.00000 0.00000 2.92982 R3 2.09010 0.00000 0.00000 0.00000 0.00000 2.09011 R4 2.08465 0.00000 0.00000 0.00000 0.00000 2.08465 R5 2.82808 0.00002 0.00000 0.00003 0.00003 2.82811 R6 2.08549 0.00000 0.00000 0.00000 0.00000 2.08548 R7 2.08653 0.00000 0.00000 0.00000 0.00000 2.08653 R8 2.70936 0.00004 0.00000 -0.00004 -0.00004 2.70932 R9 2.04138 0.00000 0.00000 -0.00001 -0.00001 2.04137 R10 2.80053 0.00002 0.00000 0.00002 0.00002 2.80054 R11 2.63396 0.00010 0.00000 0.00034 0.00034 2.63430 R12 2.95314 0.00001 0.00000 0.00002 0.00002 2.95316 R13 2.08796 0.00000 0.00000 0.00002 0.00002 2.08797 R14 2.08706 0.00000 0.00000 -0.00002 -0.00002 2.08705 R15 2.08520 0.00000 0.00000 0.00001 0.00001 2.08520 R16 2.08969 0.00000 0.00000 -0.00001 -0.00001 2.08968 R17 2.90705 0.00000 0.00000 0.00002 0.00002 2.90707 R18 2.90271 0.00004 0.00000 0.00010 0.00010 2.90280 R19 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 R20 2.09198 0.00000 0.00000 0.00000 0.00000 2.09197 R21 2.82255 -0.00002 0.00000 -0.00007 -0.00007 2.82248 R22 2.09442 0.00000 0.00000 0.00001 0.00001 2.09443 R23 2.09668 0.00000 0.00000 0.00000 0.00000 2.09669 R24 2.65184 0.00009 0.00000 0.00006 0.00006 2.65190 R25 2.82830 -0.00003 0.00000 -0.00007 -0.00007 2.82822 R26 2.05221 0.00001 0.00000 0.00001 0.00001 2.05222 R27 2.90781 0.00002 0.00000 0.00005 0.00005 2.90785 R28 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 R29 2.09722 0.00000 0.00000 -0.00002 -0.00002 2.09720 R30 2.09209 0.00000 0.00000 -0.00001 -0.00001 2.09208 R31 2.08744 0.00000 0.00000 -0.00001 -0.00001 2.08743 A1 2.01446 0.00001 0.00000 0.00005 0.00005 2.01452 A2 1.88402 0.00000 0.00000 -0.00001 -0.00001 1.88401 A3 1.90384 0.00000 0.00000 -0.00002 -0.00002 1.90382 A4 1.89149 0.00000 0.00000 -0.00002 -0.00002 1.89147 A5 1.89948 0.00000 0.00000 -0.00001 -0.00001 1.89947 A6 1.86494 0.00000 0.00000 0.00001 0.00001 1.86495 A7 1.84991 0.00001 0.00000 0.00007 0.00007 1.84998 A8 1.93182 0.00000 0.00000 0.00002 0.00002 1.93183 A9 1.90708 0.00000 0.00000 -0.00005 -0.00005 1.90704 A10 1.93551 0.00000 0.00000 0.00000 0.00000 1.93550 A11 1.98312 0.00000 0.00000 -0.00001 -0.00001 1.98311 A12 1.85736 0.00000 0.00000 -0.00002 -0.00002 1.85734 A13 1.94698 -0.00001 0.00000 0.00006 0.00006 1.94704 A14 2.04674 -0.00001 0.00000 -0.00006 -0.00006 2.04669 A15 2.11471 0.00001 0.00000 0.00006 0.00006 2.11477 A16 2.01460 -0.00001 0.00000 -0.00005 -0.00005 2.01455 A17 1.86874 -0.00005 0.00000 0.00007 0.00007 1.86881 A18 2.33898 0.00006 0.00000 -0.00010 -0.00010 2.33887 A19 1.83699 0.00001 0.00000 0.00003 0.00003 1.83703 A20 1.96925 0.00000 0.00000 -0.00011 -0.00011 1.96914 A21 1.94153 0.00000 0.00000 0.00011 0.00011 1.94164 A22 1.92032 0.00000 0.00000 -0.00004 -0.00004 1.92028 A23 1.93643 -0.00001 0.00000 0.00001 0.00001 1.93644 A24 1.86078 0.00000 0.00000 -0.00001 -0.00001 1.86077 A25 2.00291 0.00000 0.00000 0.00001 0.00001 2.00293 A26 1.90073 0.00000 0.00000 -0.00006 -0.00006 1.90067 A27 1.89594 0.00000 0.00000 0.00004 0.00004 1.89598 A28 1.90564 0.00000 0.00000 -0.00001 -0.00001 1.90562 A29 1.89129 0.00000 0.00000 0.00002 0.00002 1.89130 A30 1.86227 0.00000 0.00000 0.00000 0.00000 1.86227 A31 1.93747 0.00001 0.00000 -0.00004 -0.00004 1.93743 A32 1.91941 -0.00001 0.00000 -0.00002 -0.00002 1.91939 A33 1.91379 0.00001 0.00000 0.00004 0.00004 1.91383 A34 1.92378 0.00000 0.00000 0.00001 0.00001 1.92380 A35 1.91195 0.00000 0.00000 0.00002 0.00002 1.91197 A36 1.85567 0.00000 0.00000 -0.00001 -0.00001 1.85566 A37 1.94620 -0.00001 0.00000 -0.00003 -0.00003 1.94617 A38 1.92252 0.00001 0.00000 0.00010 0.00010 1.92262 A39 1.91967 -0.00001 0.00000 -0.00007 -0.00007 1.91960 A40 1.91467 0.00000 0.00000 -0.00004 -0.00004 1.91463 A41 1.90928 0.00001 0.00000 0.00007 0.00007 1.90935 A42 1.84898 0.00000 0.00000 -0.00003 -0.00003 1.84896 A43 2.22796 0.00005 0.00000 -0.00002 -0.00002 2.22794 A44 1.88572 -0.00005 0.00000 0.00000 0.00000 1.88572 A45 2.16120 0.00000 0.00000 0.00004 0.00004 2.16124 A46 2.10351 0.00001 0.00000 0.00006 0.00006 2.10357 A47 2.14963 0.00002 0.00000 0.00009 0.00009 2.14973 A48 2.01110 -0.00003 0.00000 -0.00015 -0.00015 2.01095 A49 1.96586 -0.00001 0.00000 -0.00024 -0.00024 1.96562 A50 1.91162 0.00000 0.00000 0.00002 0.00002 1.91164 A51 1.90768 0.00001 0.00000 0.00014 0.00014 1.90782 A52 1.91447 0.00000 0.00000 0.00001 0.00001 1.91448 A53 1.91604 0.00001 0.00000 0.00008 0.00008 1.91611 A54 1.84422 0.00000 0.00000 0.00001 0.00001 1.84422 A55 1.93963 0.00000 0.00000 -0.00011 -0.00011 1.93952 A56 1.91054 0.00000 0.00000 0.00001 0.00001 1.91056 A57 1.92341 0.00000 0.00000 0.00003 0.00003 1.92345 A58 1.91261 0.00001 0.00000 0.00002 0.00002 1.91264 A59 1.91911 -0.00001 0.00000 0.00001 0.00001 1.91912 A60 1.85670 0.00000 0.00000 0.00003 0.00003 1.85673 D1 -0.29827 0.00000 0.00000 -0.00045 -0.00045 -0.29871 D2 1.80170 0.00000 0.00000 -0.00040 -0.00040 1.80130 D3 -2.44164 0.00000 0.00000 -0.00045 -0.00045 -2.44208 D4 1.82031 0.00000 0.00000 -0.00045 -0.00045 1.81986 D5 -2.36291 0.00000 0.00000 -0.00040 -0.00040 -2.36331 D6 -0.32306 0.00000 0.00000 -0.00045 -0.00045 -0.32351 D7 -2.44258 0.00000 0.00000 -0.00045 -0.00045 -2.44304 D8 -0.34262 0.00000 0.00000 -0.00041 -0.00041 -0.34303 D9 1.69723 0.00000 0.00000 -0.00045 -0.00045 1.69678 D10 0.91838 0.00001 0.00000 -0.00015 -0.00015 0.91823 D11 3.06015 0.00000 0.00000 -0.00020 -0.00020 3.05994 D12 -1.20111 0.00000 0.00000 -0.00021 -0.00021 -1.20132 D13 -1.19617 0.00000 0.00000 -0.00015 -0.00015 -1.19632 D14 0.94560 0.00000 0.00000 -0.00020 -0.00020 0.94539 D15 2.96753 0.00000 0.00000 -0.00021 -0.00021 2.96731 D16 3.06501 0.00000 0.00000 -0.00015 -0.00015 3.06486 D17 -1.07641 0.00000 0.00000 -0.00020 -0.00020 -1.07661 D18 0.94552 0.00000 0.00000 -0.00021 -0.00021 0.94531 D19 -0.73531 0.00001 0.00000 0.00051 0.00051 -0.73480 D20 1.81383 0.00000 0.00000 0.00062 0.00062 1.81445 D21 -2.83287 0.00000 0.00000 0.00045 0.00045 -2.83242 D22 -0.28373 0.00000 0.00000 0.00056 0.00056 -0.28317 D23 1.35911 0.00000 0.00000 0.00049 0.00049 1.35961 D24 -2.37493 0.00000 0.00000 0.00060 0.00060 -2.37433 D25 1.37134 -0.00002 0.00000 -0.00002 -0.00002 1.37131 D26 -1.45532 -0.00003 0.00000 0.00020 0.00020 -1.45512 D27 -1.15148 -0.00001 0.00000 -0.00009 -0.00009 -1.15157 D28 2.30505 -0.00001 0.00000 0.00014 0.00014 2.30518 D29 -0.66395 0.00001 0.00000 -0.00057 -0.00057 -0.66452 D30 1.43035 0.00001 0.00000 -0.00066 -0.00066 1.42969 D31 -2.76249 0.00001 0.00000 -0.00067 -0.00067 -2.76316 D32 2.05330 -0.00002 0.00000 -0.00084 -0.00084 2.05246 D33 -2.13560 -0.00001 0.00000 -0.00092 -0.00092 -2.13652 D34 -0.04525 -0.00001 0.00000 -0.00093 -0.00093 -0.04618 D35 2.61830 0.00000 0.00000 0.00012 0.00012 2.61842 D36 -0.38799 0.00000 0.00000 0.00001 0.00000 -0.38799 D37 -0.12377 0.00001 0.00000 0.00038 0.00038 -0.12339 D38 -3.13006 0.00001 0.00000 0.00027 0.00027 -3.12979 D39 -0.40256 0.00000 0.00000 0.00062 0.00062 -0.40193 D40 -2.54168 0.00000 0.00000 0.00070 0.00070 -2.54098 D41 1.71947 0.00000 0.00000 0.00069 0.00069 1.72017 D42 -2.52892 0.00000 0.00000 0.00075 0.00075 -2.52817 D43 1.61515 0.00000 0.00000 0.00083 0.00083 1.61597 D44 -0.40689 0.00000 0.00000 0.00082 0.00082 -0.40607 D45 1.69935 0.00000 0.00000 0.00078 0.00078 1.70013 D46 -0.43977 0.00001 0.00000 0.00085 0.00085 -0.43891 D47 -2.46180 0.00001 0.00000 0.00085 0.00085 -2.46095 D48 0.70100 0.00000 0.00000 -0.00041 -0.00041 0.70059 D49 2.83114 0.00000 0.00000 -0.00042 -0.00042 2.83073 D50 -1.42033 0.00000 0.00000 -0.00043 -0.00043 -1.42076 D51 2.83466 0.00000 0.00000 -0.00043 -0.00043 2.83423 D52 -1.31839 0.00000 0.00000 -0.00044 -0.00044 -1.31882 D53 0.71332 0.00000 0.00000 -0.00045 -0.00045 0.71287 D54 -1.41397 -0.00001 0.00000 -0.00043 -0.00043 -1.41440 D55 0.71617 0.00000 0.00000 -0.00044 -0.00044 0.71573 D56 2.74788 0.00000 0.00000 -0.00045 -0.00045 2.74743 D57 -1.09394 -0.00002 0.00000 -0.00034 -0.00034 -1.09428 D58 1.02110 -0.00001 0.00000 -0.00038 -0.00038 1.02073 D59 3.05732 -0.00001 0.00000 -0.00031 -0.00031 3.05701 D60 3.05814 -0.00001 0.00000 -0.00031 -0.00031 3.05783 D61 -1.11001 0.00000 0.00000 -0.00034 -0.00034 -1.11035 D62 0.92621 0.00000 0.00000 -0.00027 -0.00027 0.92594 D63 1.02212 -0.00001 0.00000 -0.00031 -0.00031 1.02181 D64 3.13715 0.00000 0.00000 -0.00034 -0.00034 3.13682 D65 -1.10981 0.00000 0.00000 -0.00027 -0.00027 -1.11009 D66 -2.96490 0.00001 0.00000 0.00042 0.00042 -2.96448 D67 0.02168 0.00001 0.00000 0.00054 0.00054 0.02222 D68 1.18362 0.00000 0.00000 0.00034 0.00034 1.18396 D69 -2.11298 0.00000 0.00000 0.00046 0.00046 -2.11252 D70 -0.83755 0.00000 0.00000 0.00036 0.00036 -0.83719 D71 2.14904 -0.00001 0.00000 0.00048 0.00048 2.14952 D72 2.62263 -0.00001 0.00000 0.00013 0.00013 2.62275 D73 -0.73691 -0.00002 0.00000 0.00013 0.00013 -0.73678 D74 -0.39006 -0.00001 0.00000 0.00003 0.00003 -0.39003 D75 2.53359 -0.00002 0.00000 0.00003 0.00003 2.53362 D76 -0.01298 0.00000 0.00000 -0.00077 -0.00077 -0.01374 D77 2.12261 -0.00001 0.00000 -0.00090 -0.00090 2.12171 D78 -2.14774 0.00000 0.00000 -0.00080 -0.00080 -2.14854 D79 -2.95312 0.00001 0.00000 -0.00080 -0.00080 -2.95392 D80 -0.81754 0.00000 0.00000 -0.00093 -0.00093 -0.81847 D81 1.19530 0.00000 0.00000 -0.00083 -0.00083 1.19446 D82 0.72922 0.00000 0.00000 0.00086 0.00086 0.73008 D83 -1.38461 0.00000 0.00000 0.00090 0.00090 -1.38371 D84 2.86364 0.00000 0.00000 0.00084 0.00084 2.86448 D85 -1.40477 0.00001 0.00000 0.00100 0.00100 -1.40377 D86 2.76459 0.00000 0.00000 0.00103 0.00103 2.76563 D87 0.72966 0.00001 0.00000 0.00097 0.00097 0.73063 D88 2.85927 0.00001 0.00000 0.00094 0.00094 2.86020 D89 0.74544 0.00000 0.00000 0.00097 0.00097 0.74641 D90 -1.28949 0.00000 0.00000 0.00091 0.00091 -1.28858 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002845 0.001800 NO RMS Displacement 0.000674 0.001200 YES Predicted change in Energy=-6.921205D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362555 -0.315407 -1.109266 2 6 0 -1.647570 -1.410339 -0.248073 3 6 0 -1.273509 -0.743830 1.038617 4 6 0 -0.753992 0.574046 0.817632 5 6 0 -1.768347 1.622002 0.554669 6 6 0 -2.856426 0.928932 -0.327326 7 1 0 -1.654024 0.021375 -1.888934 8 1 0 -2.321338 -2.265437 -0.067088 9 1 0 -2.226175 2.016998 1.479436 10 1 0 -3.263926 1.662688 -1.043657 11 6 0 2.801878 0.688934 -0.659560 12 6 0 1.428550 1.317120 -0.366490 13 6 0 0.597460 0.434279 0.505688 14 6 0 1.035253 -0.798945 1.012464 15 6 0 2.143563 -1.546855 0.340016 16 6 0 2.674636 -0.821456 -0.908811 17 1 0 3.263908 1.182544 -1.533087 18 1 0 1.556319 2.306328 0.116758 19 1 0 2.972991 -1.707841 1.060153 20 1 0 1.989539 -0.998459 -1.760247 21 1 0 -0.782976 -1.807423 -0.808372 22 1 0 -3.220476 -0.771080 -1.632023 23 1 0 -3.694104 0.625139 0.327522 24 1 0 -1.324520 2.485514 0.028262 25 1 0 0.889065 1.509656 -1.316711 26 1 0 3.482865 0.867278 0.194812 27 1 0 3.652312 -1.243339 -1.202670 28 1 0 1.786745 -2.560391 0.062424 29 1 0 0.752157 -1.173103 1.991867 30 1 0 -1.876628 -0.968822 1.906117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565801 0.000000 3 C 2.446011 1.496572 0.000000 4 C 2.662994 2.423219 1.433712 0.000000 5 C 2.622083 3.139120 2.465002 1.481984 0.000000 6 C 1.550393 2.634350 2.677603 2.420145 1.562747 7 H 1.106038 2.177675 3.049736 2.905340 2.923401 8 H 2.211437 1.103590 2.153095 3.361840 3.975495 9 H 3.487133 3.881458 2.953654 2.165045 1.104908 10 H 2.174772 3.562170 3.753526 3.308974 2.189306 11 C 5.280370 4.936988 4.641702 3.852209 4.819951 12 C 4.193965 4.112854 3.677359 2.591871 3.340904 13 C 3.454244 3.001822 2.274309 1.394011 2.647665 14 C 4.034929 3.026598 2.309567 2.263727 3.732390 15 C 4.891011 3.838903 3.579004 3.622452 5.038925 16 C 5.066514 4.411895 4.402993 4.084546 5.277533 17 H 5.837856 5.700607 5.559922 4.694643 5.465843 18 H 4.871777 4.920530 4.261598 2.971458 3.422496 19 H 5.925648 4.811398 4.354600 4.376783 5.815811 20 H 4.453208 3.960414 4.306502 4.079853 5.132969 21 H 2.193563 1.104144 2.187058 2.883769 3.819659 22 H 1.103150 2.190434 3.305108 3.727427 3.552061 23 H 2.173019 2.943261 2.870369 2.981120 2.180338 24 H 3.196349 3.918978 3.384093 2.145301 1.104418 25 H 3.734558 4.012839 3.911841 2.851390 3.252157 26 H 6.104777 5.630724 5.092227 4.292418 5.317362 27 H 6.086741 5.387754 5.434758 5.176874 6.378242 28 H 4.861019 3.635044 3.690258 4.104922 5.511207 29 H 4.478181 3.291246 2.279536 2.588406 4.028783 30 H 3.123397 2.210869 1.080245 2.196714 2.924124 6 7 8 9 10 6 C 0.000000 7 H 2.169804 0.000000 8 H 3.249313 2.998990 0.000000 9 H 2.201248 3.956739 4.554124 0.000000 10 H 1.103442 2.449528 4.155998 2.751084 0.000000 11 C 5.673129 4.670338 5.943625 5.623200 6.155462 12 C 4.302702 3.674106 5.194807 4.153828 4.753663 13 C 3.587189 3.312686 4.016955 3.380251 4.338175 14 C 4.463828 4.040204 3.818734 4.334110 5.363787 15 C 5.619142 4.674316 4.540642 5.752733 6.438684 16 C 5.830491 4.517555 5.268143 6.146421 6.438608 17 H 6.243130 5.065668 6.725526 6.317643 6.563741 18 H 4.644002 4.421551 5.997588 4.030864 4.999560 19 H 6.546738 5.752962 5.441645 6.409489 7.394973 20 H 5.408464 3.785786 4.801634 6.112346 5.932462 21 H 3.466733 2.295831 1.768004 4.684345 4.272253 22 H 2.173662 1.774192 2.343197 4.294554 2.504254 23 H 1.105812 3.072318 3.224226 2.327874 1.772482 24 H 2.212719 3.139458 4.855334 1.771551 2.363758 25 H 3.917248 3.001620 5.110731 4.216700 4.164771 26 H 6.361057 5.607600 6.600854 5.963661 6.905482 27 H 6.917273 5.497969 6.165933 7.237410 7.503641 28 H 5.821196 4.723580 4.120694 6.250116 6.675859 29 H 4.776932 4.719863 3.857313 4.394291 5.777979 30 H 3.090265 3.928416 2.402606 3.036340 4.189344 11 12 13 14 15 11 C 0.000000 12 C 1.538356 0.000000 13 C 2.506414 1.493591 0.000000 14 C 2.851389 2.556155 1.403327 0.000000 15 C 2.535997 3.035250 2.518486 1.496632 0.000000 16 C 1.536096 2.533840 2.809330 2.525744 1.538770 17 H 1.104614 2.178898 3.438960 3.920846 3.494754 18 H 2.184044 1.108325 2.138982 3.273610 3.904064 19 H 2.954864 3.683883 3.246422 2.140840 1.110164 20 H 2.172257 2.760285 3.020776 2.939115 2.176136 21 H 4.370940 3.853424 2.942378 2.763770 3.154571 22 H 6.272645 5.251247 4.538649 5.010520 5.767467 23 H 6.570859 5.215561 4.299500 4.986380 6.228649 24 H 4.552797 3.016681 2.851229 4.162313 5.327737 25 H 2.182724 1.109520 2.136026 3.282692 3.696048 26 H 1.107024 2.176609 2.934228 3.071753 2.764571 27 H 2.179882 3.492888 3.881368 3.457356 2.179066 28 H 3.479924 3.917571 3.252527 2.137758 1.109789 29 H 3.833875 3.495792 2.194615 1.085986 2.191873 30 H 5.587421 4.616760 3.170332 3.050659 4.353014 16 17 18 19 20 16 C 0.000000 17 H 2.180133 0.000000 18 H 3.476413 2.626925 0.000000 19 H 2.179797 3.894080 4.360104 0.000000 20 H 1.107082 2.536216 3.825238 3.070026 0.000000 21 H 3.596845 5.083540 4.821940 4.196259 3.040942 22 H 5.939521 6.773010 5.945287 6.817944 5.216551 23 H 6.646955 7.224022 5.517043 7.101388 6.268864 24 H 5.273272 5.018885 2.887763 6.092423 5.130285 25 H 2.964578 2.407010 1.770522 4.510490 2.774601 26 H 2.173256 1.770019 2.405937 2.764060 3.087597 27 H 1.104622 2.478900 4.328303 2.407823 1.770783 28 H 2.180721 4.328652 4.872474 1.769035 2.408918 29 H 3.497643 4.927805 4.033503 2.467009 3.954740 30 H 5.353460 6.548405 5.070852 4.978013 5.328260 21 22 23 24 25 21 H 0.000000 22 H 2.773772 0.000000 23 H 3.960086 2.452258 0.000000 24 H 4.407100 4.117839 3.027455 0.000000 25 H 3.749285 4.710574 4.948870 2.767889 0.000000 26 H 5.133985 7.138370 7.182279 5.075172 3.070040 27 H 4.488367 6.902361 7.733210 6.339431 3.902246 28 H 2.815797 5.580774 6.344887 5.928093 4.390117 29 H 3.255815 5.392218 5.076708 4.642608 4.261763 30 H 3.044303 3.789915 2.887195 3.970339 4.917167 26 27 28 29 30 26 H 0.000000 27 H 2.537001 0.000000 28 H 3.826652 2.610638 0.000000 29 H 3.853483 4.315193 2.591850 0.000000 30 H 5.918108 6.348944 4.399159 2.638105 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.254389 -0.481180 1.260811 2 6 0 1.438086 -1.560849 0.473601 3 6 0 1.209794 -0.991146 -0.891335 4 6 0 0.859890 0.397886 -0.830637 5 6 0 1.991680 1.330362 -0.616586 6 6 0 2.940650 0.601292 0.388447 7 1 0 1.564285 0.022865 1.962961 8 1 0 2.000140 -2.508812 0.415518 9 1 0 2.536179 1.564674 -1.549023 10 1 0 3.410872 1.348540 1.050335 11 6 0 -2.708770 1.117849 0.428662 12 6 0 -1.253437 1.532301 0.151579 13 6 0 -0.510119 0.464383 -0.581798 14 6 0 -1.085083 -0.749644 -0.987857 15 6 0 -2.309735 -1.275969 -0.307332 16 6 0 -2.792573 -0.361858 0.832440 17 1 0 -3.138007 1.755146 1.222249 18 1 0 -1.229075 2.473434 -0.433279 19 1 0 -3.122072 -1.405112 -1.052916 20 1 0 -2.173311 -0.533965 1.733841 21 1 0 0.505821 -1.783870 1.021578 22 1 0 3.021881 -0.984621 1.872727 23 1 0 3.757750 0.126502 -0.185784 24 1 0 1.643907 2.293722 -0.203388 25 1 0 -0.733778 1.753546 1.106587 26 1 0 -3.323662 1.290450 -0.475561 27 1 0 -3.828877 -0.622975 1.111870 28 1 0 -2.101803 -2.291785 0.088288 29 1 0 -0.812831 -1.257527 -1.908346 30 1 0 1.813955 -1.380775 -1.697628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7337539 0.6664310 0.5959895 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 416.5439291492 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000012 0.000018 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) = 0.903657203020E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001245 0.000001967 -0.000003050 2 6 -0.000013236 0.000003487 -0.000001947 3 6 0.000001221 -0.000017046 -0.000015239 4 6 0.000049515 0.000039600 0.000040955 5 6 -0.000010995 -0.000012994 -0.000016521 6 6 0.000000308 -0.000005368 0.000004596 7 1 -0.000000478 0.000000307 -0.000000231 8 1 0.000000282 -0.000001354 -0.000001710 9 1 -0.000002132 -0.000000632 -0.000000414 10 1 0.000000511 0.000000288 -0.000000094 11 6 0.000001308 -0.000002670 0.000000845 12 6 0.000014284 0.000005621 0.000018821 13 6 -0.000043837 -0.000013466 -0.000031236 14 6 -0.000011386 -0.000000598 0.000008902 15 6 -0.000002079 -0.000005063 -0.000009791 16 6 -0.000001134 0.000000252 -0.000004499 17 1 0.000000018 0.000000325 0.000000574 18 1 0.000002030 0.000000362 -0.000001900 19 1 0.000001340 0.000007512 0.000000782 20 1 -0.000001523 0.000002851 0.000000848 21 1 0.000003318 -0.000000694 -0.000000688 22 1 0.000000118 0.000000067 -0.000000589 23 1 -0.000000148 -0.000000013 -0.000001079 24 1 -0.000003367 0.000002292 -0.000000572 25 1 0.000002348 -0.000001315 -0.000002953 26 1 -0.000000346 -0.000000898 -0.000000373 27 1 -0.000000761 -0.000001793 -0.000000659 28 1 0.000003018 -0.000004173 0.000004052 29 1 0.000007430 0.000001832 0.000008175 30 1 0.000003128 0.000001313 0.000004993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049515 RMS 0.000011265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030377 RMS 0.000005207 Search for a saddle point. Step number 43 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 25 26 27 29 30 31 32 33 34 35 37 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05156 0.00052 0.00135 0.00267 0.00298 Eigenvalues --- 0.00961 0.01164 0.01743 0.01879 0.02487 Eigenvalues --- 0.02968 0.03066 0.03070 0.03149 0.03167 Eigenvalues --- 0.03223 0.03316 0.03391 0.03405 0.03472 Eigenvalues --- 0.03714 0.03746 0.04059 0.04389 0.04652 Eigenvalues --- 0.04735 0.05926 0.06008 0.06555 0.06637 Eigenvalues --- 0.06749 0.06808 0.06859 0.07272 0.07325 Eigenvalues --- 0.07395 0.07454 0.07653 0.08350 0.08697 Eigenvalues --- 0.09085 0.09503 0.09581 0.09635 0.09812 Eigenvalues --- 0.12425 0.13436 0.14116 0.15386 0.16263 Eigenvalues --- 0.16802 0.20120 0.21884 0.23944 0.24519 Eigenvalues --- 0.24734 0.24854 0.25136 0.25290 0.25400 Eigenvalues --- 0.25404 0.25437 0.25440 0.25463 0.25468 Eigenvalues --- 0.26097 0.26512 0.27051 0.27151 0.27466 Eigenvalues --- 0.27676 0.31289 0.31423 0.34467 0.34493 Eigenvalues --- 0.34516 0.34937 0.38206 0.39471 0.43098 Eigenvalues --- 0.43694 0.49833 0.54354 0.64327 Eigenvectors required to have negative eigenvalues: D73 D26 A17 D37 A44 1 0.30921 0.30064 0.29034 0.26058 0.25100 D66 D70 D68 D25 A18 1 -0.21061 -0.19738 -0.19690 0.17684 -0.17633 RFO step: Lambda0=1.187720288D-08 Lambda=-1.37375525D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00171430 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95894 0.00000 0.00000 -0.00004 -0.00004 2.95890 R2 2.92982 0.00000 0.00000 -0.00002 -0.00002 2.92980 R3 2.09011 0.00000 0.00000 0.00002 0.00002 2.09012 R4 2.08465 0.00000 0.00000 -0.00001 -0.00001 2.08465 R5 2.82811 0.00001 0.00000 0.00002 0.00002 2.82814 R6 2.08548 0.00000 0.00000 0.00002 0.00002 2.08551 R7 2.08653 0.00000 0.00000 -0.00001 -0.00001 2.08652 R8 2.70932 0.00001 0.00000 0.00001 0.00001 2.70933 R9 2.04137 0.00000 0.00000 0.00002 0.00002 2.04139 R10 2.80054 0.00001 0.00000 0.00001 0.00001 2.80055 R11 2.63430 -0.00003 0.00000 -0.00015 -0.00015 2.63415 R12 2.95316 0.00000 0.00000 0.00002 0.00002 2.95319 R13 2.08797 0.00000 0.00000 0.00001 0.00001 2.08798 R14 2.08705 0.00000 0.00000 -0.00002 -0.00002 2.08703 R15 2.08520 0.00000 0.00000 0.00001 0.00001 2.08521 R16 2.08968 0.00000 0.00000 -0.00002 -0.00002 2.08967 R17 2.90707 0.00000 0.00000 0.00003 0.00003 2.90710 R18 2.90280 0.00000 0.00000 -0.00005 -0.00005 2.90275 R19 2.08742 0.00000 0.00000 0.00000 0.00000 2.08741 R20 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 R21 2.82248 0.00000 0.00000 0.00009 0.00009 2.82257 R22 2.09443 0.00000 0.00000 0.00001 0.00001 2.09444 R23 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 R24 2.65190 0.00000 0.00000 -0.00008 -0.00008 2.65182 R25 2.82822 0.00000 0.00000 0.00011 0.00011 2.82834 R26 2.05222 0.00000 0.00000 -0.00001 -0.00001 2.05221 R27 2.90785 0.00000 0.00000 -0.00005 -0.00005 2.90780 R28 2.09791 0.00000 0.00000 0.00004 0.00004 2.09794 R29 2.09720 0.00000 0.00000 -0.00006 -0.00006 2.09714 R30 2.09208 0.00000 0.00000 0.00002 0.00002 2.09210 R31 2.08743 0.00000 0.00000 -0.00003 -0.00003 2.08740 A1 2.01452 0.00000 0.00000 -0.00011 -0.00011 2.01441 A2 1.88401 0.00000 0.00000 0.00002 0.00002 1.88403 A3 1.90382 0.00000 0.00000 0.00004 0.00004 1.90386 A4 1.89147 0.00000 0.00000 -0.00001 -0.00001 1.89145 A5 1.89947 0.00000 0.00000 0.00008 0.00008 1.89955 A6 1.86495 0.00000 0.00000 -0.00001 -0.00001 1.86494 A7 1.84998 0.00000 0.00000 0.00003 0.00003 1.85001 A8 1.93183 0.00000 0.00000 -0.00006 -0.00006 1.93177 A9 1.90704 0.00000 0.00000 0.00008 0.00008 1.90711 A10 1.93550 0.00000 0.00000 -0.00013 -0.00013 1.93538 A11 1.98311 0.00000 0.00000 0.00009 0.00009 1.98320 A12 1.85734 0.00000 0.00000 -0.00001 -0.00001 1.85733 A13 1.94704 0.00000 0.00000 0.00012 0.00012 1.94715 A14 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 A15 2.11477 0.00000 0.00000 -0.00007 -0.00007 2.11470 A16 2.01455 -0.00001 0.00000 -0.00018 -0.00018 2.01436 A17 1.86881 -0.00002 0.00000 -0.00001 -0.00001 1.86881 A18 2.33887 0.00003 0.00000 0.00009 0.00009 2.33896 A19 1.83703 0.00000 0.00000 -0.00002 -0.00002 1.83701 A20 1.96914 0.00000 0.00000 -0.00004 -0.00004 1.96910 A21 1.94164 0.00000 0.00000 0.00011 0.00011 1.94175 A22 1.92028 0.00000 0.00000 -0.00005 -0.00005 1.92024 A23 1.93644 0.00000 0.00000 0.00000 0.00000 1.93644 A24 1.86077 0.00000 0.00000 -0.00001 -0.00001 1.86077 A25 2.00293 0.00000 0.00000 -0.00002 -0.00002 2.00291 A26 1.90067 0.00000 0.00000 -0.00001 -0.00001 1.90067 A27 1.89598 0.00000 0.00000 0.00003 0.00003 1.89601 A28 1.90562 0.00000 0.00000 -0.00005 -0.00005 1.90558 A29 1.89130 0.00000 0.00000 0.00003 0.00003 1.89134 A30 1.86227 0.00000 0.00000 0.00001 0.00001 1.86228 A31 1.93743 0.00000 0.00000 0.00008 0.00008 1.93751 A32 1.91939 0.00000 0.00000 -0.00001 -0.00001 1.91938 A33 1.91383 0.00000 0.00000 -0.00004 -0.00004 1.91379 A34 1.92380 0.00000 0.00000 0.00002 0.00002 1.92381 A35 1.91197 0.00000 0.00000 -0.00003 -0.00003 1.91194 A36 1.85566 0.00000 0.00000 -0.00002 -0.00002 1.85564 A37 1.94617 0.00000 0.00000 0.00024 0.00024 1.94641 A38 1.92262 0.00000 0.00000 -0.00016 -0.00016 1.92246 A39 1.91960 -0.00001 0.00000 -0.00002 -0.00002 1.91959 A40 1.91463 0.00000 0.00000 -0.00006 -0.00006 1.91457 A41 1.90935 0.00000 0.00000 -0.00002 -0.00002 1.90933 A42 1.84896 0.00000 0.00000 0.00000 0.00000 1.84896 A43 2.22794 0.00002 0.00000 -0.00007 -0.00007 2.22787 A44 1.88572 -0.00002 0.00000 0.00003 0.00003 1.88575 A45 2.16124 -0.00001 0.00000 0.00006 0.00006 2.16130 A46 2.10357 0.00000 0.00000 -0.00020 -0.00020 2.10337 A47 2.14973 0.00000 0.00000 0.00005 0.00005 2.14977 A48 2.01095 0.00000 0.00000 0.00012 0.00012 2.01108 A49 1.96562 0.00000 0.00000 -0.00019 -0.00019 1.96543 A50 1.91164 0.00000 0.00000 -0.00015 -0.00015 1.91149 A51 1.90782 0.00000 0.00000 0.00018 0.00018 1.90799 A52 1.91448 0.00000 0.00000 -0.00005 -0.00005 1.91443 A53 1.91611 0.00000 0.00000 0.00016 0.00016 1.91627 A54 1.84422 0.00000 0.00000 0.00007 0.00007 1.84429 A55 1.93952 0.00000 0.00000 -0.00032 -0.00032 1.93921 A56 1.91056 0.00000 0.00000 0.00000 0.00000 1.91055 A57 1.92345 0.00000 0.00000 0.00014 0.00014 1.92359 A58 1.91264 0.00000 0.00000 -0.00002 -0.00001 1.91262 A59 1.91912 0.00000 0.00000 0.00016 0.00016 1.91928 A60 1.85673 0.00000 0.00000 0.00004 0.00004 1.85677 D1 -0.29871 0.00000 0.00000 -0.00093 -0.00093 -0.29964 D2 1.80130 0.00000 0.00000 -0.00110 -0.00110 1.80020 D3 -2.44208 0.00000 0.00000 -0.00110 -0.00110 -2.44318 D4 1.81986 0.00000 0.00000 -0.00100 -0.00100 1.81886 D5 -2.36331 0.00000 0.00000 -0.00117 -0.00117 -2.36448 D6 -0.32351 0.00000 0.00000 -0.00117 -0.00117 -0.32468 D7 -2.44304 0.00000 0.00000 -0.00098 -0.00098 -2.44402 D8 -0.34303 0.00000 0.00000 -0.00115 -0.00115 -0.34418 D9 1.69678 0.00000 0.00000 -0.00115 -0.00115 1.69562 D10 0.91823 0.00000 0.00000 0.00031 0.00031 0.91854 D11 3.05994 0.00000 0.00000 0.00023 0.00023 3.06017 D12 -1.20132 0.00000 0.00000 0.00026 0.00026 -1.20106 D13 -1.19632 0.00000 0.00000 0.00037 0.00037 -1.19595 D14 0.94539 0.00000 0.00000 0.00029 0.00029 0.94568 D15 2.96731 0.00000 0.00000 0.00031 0.00031 2.96763 D16 3.06486 0.00000 0.00000 0.00035 0.00035 3.06521 D17 -1.07661 0.00000 0.00000 0.00027 0.00027 -1.07634 D18 0.94531 0.00000 0.00000 0.00029 0.00029 0.94560 D19 -0.73480 0.00000 0.00000 0.00075 0.00075 -0.73405 D20 1.81445 0.00000 0.00000 0.00080 0.00080 1.81524 D21 -2.83242 0.00000 0.00000 0.00087 0.00087 -2.83155 D22 -0.28317 0.00000 0.00000 0.00092 0.00092 -0.28225 D23 1.35961 0.00000 0.00000 0.00091 0.00091 1.36052 D24 -2.37433 0.00000 0.00000 0.00096 0.00096 -2.37337 D25 1.37131 0.00000 0.00000 0.00006 0.00006 1.37137 D26 -1.45512 -0.00001 0.00000 0.00029 0.00029 -1.45483 D27 -1.15157 -0.00001 0.00000 -0.00002 -0.00002 -1.15159 D28 2.30518 -0.00001 0.00000 0.00021 0.00021 2.30540 D29 -0.66452 0.00000 0.00000 -0.00069 -0.00069 -0.66521 D30 1.42969 0.00001 0.00000 -0.00079 -0.00079 1.42890 D31 -2.76316 0.00001 0.00000 -0.00074 -0.00074 -2.76390 D32 2.05246 -0.00001 0.00000 -0.00105 -0.00105 2.05141 D33 -2.13652 -0.00001 0.00000 -0.00115 -0.00115 -2.13767 D34 -0.04618 -0.00001 0.00000 -0.00110 -0.00110 -0.04729 D35 2.61842 -0.00001 0.00000 0.00012 0.00011 2.61853 D36 -0.38799 -0.00001 0.00000 -0.00006 -0.00006 -0.38805 D37 -0.12339 0.00001 0.00000 0.00049 0.00049 -0.12290 D38 -3.12979 0.00000 0.00000 0.00031 0.00031 -3.12948 D39 -0.40193 0.00000 0.00000 0.00053 0.00053 -0.40141 D40 -2.54098 0.00000 0.00000 0.00059 0.00059 -2.54039 D41 1.72017 0.00000 0.00000 0.00058 0.00058 1.72075 D42 -2.52817 0.00000 0.00000 0.00062 0.00062 -2.52755 D43 1.61597 0.00000 0.00000 0.00067 0.00067 1.61665 D44 -0.40607 0.00000 0.00000 0.00067 0.00067 -0.40540 D45 1.70013 0.00000 0.00000 0.00065 0.00065 1.70078 D46 -0.43891 0.00000 0.00000 0.00071 0.00071 -0.43820 D47 -2.46095 0.00000 0.00000 0.00070 0.00070 -2.46025 D48 0.70059 0.00000 0.00000 -0.00195 -0.00195 0.69865 D49 2.83073 0.00000 0.00000 -0.00197 -0.00197 2.82876 D50 -1.42076 0.00000 0.00000 -0.00207 -0.00207 -1.42284 D51 2.83423 0.00000 0.00000 -0.00188 -0.00188 2.83235 D52 -1.31882 0.00000 0.00000 -0.00191 -0.00191 -1.32073 D53 0.71287 0.00000 0.00000 -0.00201 -0.00201 0.71086 D54 -1.41440 0.00000 0.00000 -0.00193 -0.00193 -1.41634 D55 0.71573 0.00000 0.00000 -0.00196 -0.00196 0.71377 D56 2.74743 0.00000 0.00000 -0.00206 -0.00206 2.74537 D57 -1.09428 0.00000 0.00000 -0.00022 -0.00022 -1.09450 D58 1.02073 0.00000 0.00000 -0.00045 -0.00045 1.02028 D59 3.05701 0.00000 0.00000 -0.00031 -0.00031 3.05670 D60 3.05783 0.00000 0.00000 -0.00027 -0.00027 3.05756 D61 -1.11035 0.00000 0.00000 -0.00049 -0.00049 -1.11084 D62 0.92594 0.00000 0.00000 -0.00036 -0.00036 0.92557 D63 1.02181 0.00000 0.00000 -0.00024 -0.00024 1.02157 D64 3.13682 0.00000 0.00000 -0.00046 -0.00046 3.13635 D65 -1.11009 0.00000 0.00000 -0.00033 -0.00033 -1.11042 D66 -2.96448 0.00000 0.00000 0.00203 0.00203 -2.96246 D67 0.02222 0.00001 0.00000 0.00222 0.00222 0.02445 D68 1.18396 0.00000 0.00000 0.00211 0.00211 1.18607 D69 -2.11252 0.00000 0.00000 0.00231 0.00231 -2.11021 D70 -0.83719 0.00000 0.00000 0.00215 0.00215 -0.83504 D71 2.14952 0.00000 0.00000 0.00235 0.00235 2.15187 D72 2.62275 0.00000 0.00000 0.00016 0.00016 2.62291 D73 -0.73678 0.00000 0.00000 0.00001 0.00001 -0.73677 D74 -0.39003 -0.00001 0.00000 0.00001 0.00001 -0.39002 D75 2.53362 -0.00001 0.00000 -0.00014 -0.00014 2.53348 D76 -0.01374 0.00000 0.00000 -0.00236 -0.00236 -0.01610 D77 2.12171 0.00000 0.00000 -0.00265 -0.00265 2.11906 D78 -2.14854 0.00000 0.00000 -0.00256 -0.00256 -2.15110 D79 -2.95392 0.00000 0.00000 -0.00221 -0.00221 -2.95613 D80 -0.81847 0.00000 0.00000 -0.00251 -0.00251 -0.82098 D81 1.19446 0.00000 0.00000 -0.00242 -0.00242 1.19205 D82 0.73008 0.00000 0.00000 0.00240 0.00240 0.73248 D83 -1.38371 0.00000 0.00000 0.00262 0.00262 -1.38109 D84 2.86448 0.00000 0.00000 0.00249 0.00249 2.86697 D85 -1.40377 0.00000 0.00000 0.00276 0.00276 -1.40101 D86 2.76563 0.00000 0.00000 0.00297 0.00297 2.76860 D87 0.73063 0.00000 0.00000 0.00284 0.00284 0.73347 D88 2.86020 0.00000 0.00000 0.00261 0.00261 2.86282 D89 0.74641 0.00000 0.00000 0.00283 0.00283 0.74925 D90 -1.28858 0.00000 0.00000 0.00270 0.00270 -1.28588 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.007946 0.001800 NO RMS Displacement 0.001714 0.001200 NO Predicted change in Energy=-6.271939D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360804 -0.315321 -1.109929 2 6 0 -1.647100 -1.410459 -0.247973 3 6 0 -1.273606 -0.743913 1.038878 4 6 0 -0.754059 0.574018 0.818261 5 6 0 -1.768557 1.621778 0.555045 6 6 0 -2.855633 0.928812 -0.328289 7 1 0 -1.651144 0.021653 -1.888499 8 1 0 -2.321604 -2.265037 -0.067193 9 1 0 -2.227356 2.015982 1.479676 10 1 0 -3.262326 1.662710 -1.044938 11 6 0 2.801005 0.688477 -0.660848 12 6 0 1.428597 1.317519 -0.365222 13 6 0 0.597376 0.434329 0.506558 14 6 0 1.035127 -0.798916 1.013199 15 6 0 2.143787 -1.546384 0.340707 16 6 0 2.672526 -0.821863 -0.909585 17 1 0 3.261638 1.181712 -1.535321 18 1 0 1.558043 2.305825 0.119432 19 1 0 2.974171 -1.704954 1.060307 20 1 0 1.985334 -0.998688 -1.759379 21 1 0 -0.782400 -1.808332 -0.807543 22 1 0 -3.217991 -0.770808 -1.634042 23 1 0 -3.694042 0.624868 0.325537 24 1 0 -1.324680 2.485823 0.029573 25 1 0 0.888276 1.512158 -1.314535 26 1 0 3.483719 0.866594 0.192189 27 1 0 3.649270 -1.244368 -1.205577 28 1 0 1.788248 -2.560850 0.065004 29 1 0 0.751907 -1.173284 1.992480 30 1 0 -1.877046 -0.968974 1.906150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565781 0.000000 3 C 2.446030 1.496585 0.000000 4 C 2.662793 2.423330 1.433717 0.000000 5 C 2.622069 3.139117 2.464867 1.481988 0.000000 6 C 1.550382 2.634235 2.677680 2.420139 1.562760 7 H 1.106046 2.177679 3.049289 2.904552 2.923200 8 H 2.211386 1.103604 2.153024 3.361765 3.974969 9 H 3.486951 3.880975 2.953127 2.165024 1.104914 10 H 2.174758 3.562089 3.753550 3.308801 2.189285 11 C 5.277646 4.935750 4.641473 3.852187 4.819786 12 C 4.192889 4.112849 3.677350 2.591798 3.340847 13 C 3.453380 3.001705 2.274246 1.393933 2.647645 14 C 4.034090 3.026364 2.309531 2.263655 3.732333 15 C 4.889908 3.838729 3.579104 3.622386 5.038812 16 C 5.062720 4.409460 4.401653 4.083556 5.276338 17 H 5.833860 5.698449 5.559045 4.694089 5.464993 18 H 4.872278 4.921250 4.261986 2.972093 3.424025 19 H 5.924775 4.811909 4.355189 4.376300 5.815144 20 H 4.447212 3.955816 4.303005 4.076998 5.129825 21 H 2.193600 1.104141 2.187132 2.884378 3.820316 22 H 1.103147 2.190443 3.305428 3.727373 3.552103 23 H 2.173026 2.943033 2.870702 2.981420 2.180367 24 H 3.196627 3.919439 3.384155 2.145376 1.104410 25 H 3.733371 4.013399 3.911796 2.850648 3.250555 26 H 6.103349 5.630631 5.093403 4.293755 5.318681 27 H 6.082209 5.384804 5.433483 5.176075 6.377102 28 H 4.861841 3.636340 3.691157 4.105864 5.512294 29 H 4.477724 3.291066 2.279566 2.588395 4.028812 30 H 3.123782 2.210889 1.080255 2.196685 2.923910 6 7 8 9 10 6 C 0.000000 7 H 2.169789 0.000000 8 H 3.248697 2.999270 0.000000 9 H 2.201229 3.956510 4.552890 0.000000 10 H 1.103445 2.449606 4.155496 2.751298 0.000000 11 C 5.671500 4.666199 5.942793 5.623924 6.153100 12 C 4.301987 3.672118 5.194953 4.154213 4.752466 13 C 3.586747 3.310958 4.016990 3.380487 4.337437 14 C 4.463480 4.038470 3.818953 4.334171 5.363174 15 C 5.618573 4.672216 4.541207 5.752790 6.437730 16 C 5.827805 4.512640 5.266280 6.145793 6.435363 17 H 6.240344 5.060228 6.723695 6.317853 6.560026 18 H 4.645122 4.421325 5.998273 4.032805 5.000531 19 H 6.546109 5.750667 5.443362 6.409143 7.393722 20 H 5.403540 3.779119 4.797588 6.109539 5.927175 21 H 3.466979 2.296089 1.768006 4.684511 4.272532 22 H 2.173707 1.774190 2.343340 4.294507 2.504200 23 H 1.105804 3.072337 3.223256 2.327746 1.772484 24 H 2.212728 3.139700 4.855296 1.771545 2.363591 25 H 3.915332 2.999950 5.111398 4.215283 4.162072 26 H 6.360986 5.604463 6.601224 5.966162 6.904593 27 H 6.914196 5.492138 6.163523 7.237070 7.499804 28 H 5.822204 4.723866 4.122604 6.250901 6.676731 29 H 4.776937 4.718530 3.857545 4.394359 5.777788 30 H 3.090622 3.928324 2.402394 3.035549 4.189712 11 12 13 14 15 11 C 0.000000 12 C 1.538372 0.000000 13 C 2.506673 1.493638 0.000000 14 C 2.851859 2.556200 1.403283 0.000000 15 C 2.535676 3.035090 2.518357 1.496691 0.000000 16 C 1.536069 2.533899 2.808866 2.525609 1.538741 17 H 1.104612 2.178902 3.438917 3.921122 3.494508 18 H 2.183942 1.108330 2.138983 3.272871 3.902766 19 H 2.953112 3.681884 3.245354 2.140798 1.110183 20 H 2.172237 2.760153 3.019013 2.937685 2.176106 21 H 4.369939 3.854232 2.942817 2.763589 3.154309 22 H 6.269364 5.249933 4.537791 5.009759 5.766265 23 H 6.569828 5.215204 4.299459 4.986490 6.228549 24 H 4.552846 3.016842 2.851393 4.162418 5.327830 25 H 2.182725 1.109517 2.136052 3.283439 3.697407 26 H 1.107021 2.176594 2.935414 3.073041 2.764043 27 H 2.179949 3.492971 3.881171 3.457620 2.179147 28 H 3.480039 3.918698 3.253344 2.137914 1.109757 29 H 3.834724 3.495821 2.194598 1.085981 2.192006 30 H 5.587556 4.616758 3.170312 3.050742 4.353288 16 17 18 19 20 16 C 0.000000 17 H 2.180118 0.000000 18 H 3.476116 2.627560 0.000000 19 H 2.179750 3.892655 4.356262 0.000000 20 H 1.107090 2.536395 3.825221 3.070381 0.000000 21 H 3.594446 5.081759 4.823199 4.196591 3.036753 22 H 5.935118 6.768137 5.945657 6.817258 5.209820 23 H 6.644679 7.221798 5.518378 7.101622 6.264035 24 H 5.272615 5.018358 2.889735 6.091400 5.128193 25 H 2.965668 2.406406 1.770524 4.510060 2.775927 26 H 2.173206 1.770003 2.405184 2.761543 3.087563 27 H 1.104604 2.478882 4.328135 2.408760 1.770801 28 H 2.180791 4.328822 4.872421 1.769068 2.409890 29 H 3.497750 4.928503 4.032662 2.467809 3.953261 30 H 5.352439 6.547919 5.071145 4.979099 5.324938 21 22 23 24 25 21 H 0.000000 22 H 2.773384 0.000000 23 H 3.960050 2.452445 0.000000 24 H 4.408470 4.117996 3.027313 0.000000 25 H 3.751513 4.709081 4.947197 2.766193 0.000000 26 H 5.133659 7.136463 7.183068 5.076322 3.069738 27 H 4.485106 6.896891 7.730627 6.338778 3.902998 28 H 2.817064 5.581526 6.346037 5.929628 4.393458 29 H 3.255382 5.392007 5.077254 4.642659 4.262222 30 H 3.044159 3.790826 2.887931 3.970173 4.916892 26 27 28 29 30 26 H 0.000000 27 H 2.537187 0.000000 28 H 3.825986 2.609771 0.000000 29 H 3.855508 4.315939 2.591236 0.000000 30 H 5.919862 6.348137 4.399803 2.638293 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.252560 -0.480886 1.261496 2 6 0 1.437438 -1.560986 0.473695 3 6 0 1.209793 -0.991422 -0.891421 4 6 0 0.860012 0.397668 -0.831211 5 6 0 1.991993 1.329868 -0.616939 6 6 0 2.939844 0.601159 0.389429 7 1 0 1.561449 0.023498 1.962426 8 1 0 2.000192 -2.508566 0.415888 9 1 0 2.537378 1.563164 -1.549121 10 1 0 3.409336 1.348691 1.051520 11 6 0 -2.707934 1.117747 0.429976 12 6 0 -1.253249 1.532729 0.150205 13 6 0 -0.509956 0.464363 -0.582640 14 6 0 -1.084997 -0.749652 -0.988472 15 6 0 -2.309999 -1.275323 -0.307940 16 6 0 -2.790631 -0.362084 0.833424 17 1 0 -3.135828 1.754698 1.224562 18 1 0 -1.230510 2.472991 -0.436129 19 1 0 -3.122988 -1.401885 -1.053283 20 1 0 -2.169229 -0.534441 1.733314 21 1 0 0.504967 -1.784716 1.021025 22 1 0 3.019238 -0.983933 1.874752 23 1 0 3.757568 0.126110 -0.183685 24 1 0 1.644368 2.293728 -0.204807 25 1 0 -0.732437 1.755873 1.104138 26 1 0 -3.324594 1.290468 -0.473015 27 1 0 -3.826212 -0.623588 1.115093 28 1 0 -2.103478 -2.292080 0.085906 29 1 0 -0.812691 -1.257843 -1.908769 30 1 0 1.814225 -1.381257 -1.697424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7331436 0.6666757 0.5962857 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 416.5627663692 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 0.000017 0.000047 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) = 0.903657257803E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005482 0.000001274 -0.000002216 2 6 -0.000020730 0.000000526 0.000000127 3 6 0.000000442 -0.000022834 -0.000010317 4 6 -0.000047129 0.000032249 0.000046463 5 6 -0.000008858 -0.000001020 -0.000014203 6 6 -0.000003857 0.000003572 -0.000002575 7 1 -0.000000682 -0.000001794 -0.000000398 8 1 0.000003459 -0.000004219 -0.000004229 9 1 0.000001122 0.000000561 -0.000000243 10 1 -0.000002302 -0.000000766 0.000000080 11 6 0.000004558 0.000008697 0.000005432 12 6 0.000002585 0.000001117 0.000013496 13 6 0.000044160 0.000045670 -0.000059521 14 6 0.000039901 -0.000041650 0.000007144 15 6 -0.000021039 -0.000007527 0.000020620 16 6 -0.000019686 -0.000005384 -0.000004834 17 1 -0.000000949 0.000002627 -0.000000466 18 1 -0.000008490 0.000002747 0.000000331 19 1 -0.000001162 -0.000002685 -0.000000454 20 1 0.000003114 -0.000002593 -0.000003390 21 1 0.000001515 0.000005394 0.000000796 22 1 -0.000001180 0.000000812 0.000002125 23 1 -0.000000002 -0.000001125 0.000000457 24 1 0.000000177 0.000000342 -0.000001302 25 1 0.000003211 -0.000003492 -0.000002534 26 1 0.000003952 0.000001093 -0.000000221 27 1 0.000002340 -0.000001461 0.000005374 28 1 -0.000000500 -0.000002300 -0.000000918 29 1 0.000012869 -0.000004727 0.000003072 30 1 0.000007677 -0.000003102 0.000002305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059521 RMS 0.000014927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067648 RMS 0.000008683 Search for a saddle point. Step number 44 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 25 26 27 29 30 31 32 33 34 35 37 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05231 0.00096 0.00153 0.00275 0.00347 Eigenvalues --- 0.00929 0.01169 0.01718 0.01878 0.02457 Eigenvalues --- 0.02966 0.03065 0.03070 0.03117 0.03167 Eigenvalues --- 0.03176 0.03308 0.03391 0.03400 0.03445 Eigenvalues --- 0.03690 0.03733 0.04057 0.04357 0.04656 Eigenvalues --- 0.04733 0.05927 0.06000 0.06543 0.06637 Eigenvalues --- 0.06746 0.06806 0.06859 0.07270 0.07326 Eigenvalues --- 0.07395 0.07452 0.07649 0.08312 0.08658 Eigenvalues --- 0.09089 0.09470 0.09581 0.09626 0.09812 Eigenvalues --- 0.12400 0.13446 0.14097 0.15398 0.16244 Eigenvalues --- 0.16799 0.20008 0.21776 0.23944 0.24519 Eigenvalues --- 0.24727 0.24848 0.25134 0.25288 0.25400 Eigenvalues --- 0.25404 0.25437 0.25440 0.25462 0.25467 Eigenvalues --- 0.26092 0.26506 0.27051 0.27148 0.27465 Eigenvalues --- 0.27673 0.31285 0.31423 0.34472 0.34495 Eigenvalues --- 0.34513 0.34926 0.38203 0.39468 0.43090 Eigenvalues --- 0.43692 0.49838 0.54353 0.64288 Eigenvectors required to have negative eigenvalues: D73 D26 A17 A44 D37 1 0.31672 0.29612 0.29137 0.25326 0.24370 D66 D68 D70 D75 D25 1 -0.20866 -0.19507 -0.19478 0.18606 0.17697 RFO step: Lambda0=1.047786985D-08 Lambda=-1.04871665D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086176 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95890 0.00000 0.00000 0.00001 0.00001 2.95891 R2 2.92980 0.00000 0.00000 0.00001 0.00001 2.92980 R3 2.09012 0.00000 0.00000 -0.00001 -0.00001 2.09011 R4 2.08465 0.00000 0.00000 0.00001 0.00001 2.08465 R5 2.82814 0.00001 0.00000 -0.00002 -0.00002 2.82812 R6 2.08551 0.00000 0.00000 -0.00002 -0.00002 2.08549 R7 2.08652 0.00000 0.00000 0.00002 0.00002 2.08654 R8 2.70933 0.00002 0.00000 -0.00001 -0.00001 2.70932 R9 2.04139 0.00000 0.00000 0.00000 0.00000 2.04138 R10 2.80055 0.00001 0.00000 0.00002 0.00002 2.80057 R11 2.63415 0.00007 0.00000 0.00019 0.00019 2.63434 R12 2.95319 0.00000 0.00000 -0.00002 -0.00002 2.95317 R13 2.08798 0.00000 0.00000 0.00000 0.00000 2.08799 R14 2.08703 0.00000 0.00000 0.00001 0.00001 2.08704 R15 2.08521 0.00000 0.00000 0.00000 0.00000 2.08521 R16 2.08967 0.00000 0.00000 0.00001 0.00001 2.08968 R17 2.90710 0.00001 0.00000 0.00000 0.00000 2.90710 R18 2.90275 0.00002 0.00000 0.00006 0.00006 2.90280 R19 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 R20 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 R21 2.82257 -0.00001 0.00000 -0.00006 -0.00006 2.82251 R22 2.09444 0.00000 0.00000 -0.00001 -0.00001 2.09443 R23 2.09668 0.00000 0.00000 0.00001 0.00001 2.09670 R24 2.65182 0.00006 0.00000 0.00006 0.00006 2.65188 R25 2.82834 -0.00003 0.00000 -0.00009 -0.00009 2.82824 R26 2.05221 0.00000 0.00000 0.00001 0.00001 2.05222 R27 2.90780 0.00000 0.00000 0.00003 0.00003 2.90783 R28 2.09794 0.00000 0.00000 -0.00001 -0.00001 2.09793 R29 2.09714 0.00000 0.00000 0.00002 0.00002 2.09716 R30 2.09210 0.00000 0.00000 -0.00002 -0.00002 2.09208 R31 2.08740 0.00000 0.00000 0.00002 0.00002 2.08742 A1 2.01441 0.00000 0.00000 0.00007 0.00007 2.01448 A2 1.88403 0.00000 0.00000 -0.00001 -0.00001 1.88402 A3 1.90386 0.00000 0.00000 -0.00003 -0.00003 1.90383 A4 1.89145 0.00000 0.00000 0.00002 0.00002 1.89147 A5 1.89955 0.00000 0.00000 -0.00006 -0.00006 1.89949 A6 1.86494 0.00000 0.00000 0.00001 0.00001 1.86494 A7 1.85001 0.00000 0.00000 -0.00003 -0.00003 1.84998 A8 1.93177 0.00000 0.00000 0.00007 0.00007 1.93184 A9 1.90711 0.00000 0.00000 -0.00007 -0.00007 1.90705 A10 1.93538 0.00000 0.00000 0.00013 0.00013 1.93551 A11 1.98320 0.00000 0.00000 -0.00009 -0.00009 1.98311 A12 1.85733 0.00000 0.00000 -0.00001 -0.00001 1.85732 A13 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A14 2.04669 0.00000 0.00000 0.00002 0.00002 2.04671 A15 2.11470 0.00000 0.00000 0.00002 0.00002 2.11472 A16 2.01436 0.00000 0.00000 0.00001 0.00001 2.01438 A17 1.86881 -0.00002 0.00000 0.00003 0.00003 1.86884 A18 2.33896 0.00002 0.00000 -0.00008 -0.00008 2.33887 A19 1.83701 0.00001 0.00000 0.00008 0.00008 1.83709 A20 1.96910 0.00000 0.00000 -0.00001 -0.00001 1.96909 A21 1.94175 0.00000 0.00000 -0.00005 -0.00005 1.94169 A22 1.92024 0.00000 0.00000 0.00000 0.00000 1.92024 A23 1.93644 0.00000 0.00000 -0.00002 -0.00002 1.93643 A24 1.86077 0.00000 0.00000 -0.00001 -0.00001 1.86076 A25 2.00291 0.00000 0.00000 0.00004 0.00004 2.00295 A26 1.90067 0.00000 0.00000 -0.00001 -0.00001 1.90066 A27 1.89601 0.00000 0.00000 -0.00002 -0.00002 1.89599 A28 1.90558 0.00000 0.00000 0.00002 0.00002 1.90560 A29 1.89134 0.00000 0.00000 -0.00002 -0.00002 1.89132 A30 1.86228 0.00000 0.00000 -0.00001 -0.00001 1.86227 A31 1.93751 0.00000 0.00000 -0.00008 -0.00008 1.93743 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.91379 0.00000 0.00000 0.00005 0.00005 1.91384 A34 1.92381 0.00000 0.00000 0.00001 0.00001 1.92382 A35 1.91194 0.00000 0.00000 0.00002 0.00002 1.91196 A36 1.85564 0.00000 0.00000 0.00000 0.00000 1.85564 A37 1.94641 -0.00001 0.00000 -0.00012 -0.00012 1.94630 A38 1.92246 0.00001 0.00000 0.00015 0.00015 1.92260 A39 1.91959 0.00000 0.00000 -0.00005 -0.00005 1.91953 A40 1.91457 0.00000 0.00000 0.00001 0.00001 1.91458 A41 1.90933 0.00000 0.00000 0.00002 0.00002 1.90935 A42 1.84896 0.00000 0.00000 0.00000 0.00000 1.84896 A43 2.22787 0.00002 0.00000 0.00009 0.00009 2.22796 A44 1.88575 -0.00001 0.00000 0.00003 0.00003 1.88578 A45 2.16130 -0.00001 0.00000 -0.00010 -0.00010 2.16120 A46 2.10337 0.00001 0.00000 0.00015 0.00015 2.10352 A47 2.14977 0.00001 0.00000 -0.00002 -0.00002 2.14976 A48 2.01108 -0.00002 0.00000 -0.00012 -0.00012 2.01096 A49 1.96543 -0.00001 0.00000 0.00002 0.00002 1.96545 A50 1.91149 0.00000 0.00000 0.00007 0.00007 1.91156 A51 1.90799 0.00000 0.00000 -0.00003 -0.00003 1.90796 A52 1.91443 0.00000 0.00000 0.00001 0.00001 1.91444 A53 1.91627 0.00000 0.00000 -0.00004 -0.00004 1.91624 A54 1.84429 0.00000 0.00000 -0.00004 -0.00004 1.84425 A55 1.93921 0.00001 0.00000 0.00011 0.00010 1.93931 A56 1.91055 0.00000 0.00000 0.00002 0.00002 1.91058 A57 1.92359 0.00000 0.00000 -0.00006 -0.00006 1.92352 A58 1.91262 0.00000 0.00000 0.00004 0.00004 1.91266 A59 1.91928 -0.00001 0.00000 -0.00010 -0.00010 1.91918 A60 1.85677 0.00000 0.00000 -0.00001 -0.00001 1.85676 D1 -0.29964 0.00000 0.00000 0.00067 0.00067 -0.29897 D2 1.80020 0.00000 0.00000 0.00086 0.00086 1.80106 D3 -2.44318 0.00000 0.00000 0.00084 0.00084 -2.44234 D4 1.81886 0.00000 0.00000 0.00075 0.00075 1.81961 D5 -2.36448 0.00000 0.00000 0.00093 0.00093 -2.36356 D6 -0.32468 0.00000 0.00000 0.00092 0.00092 -0.32376 D7 -2.44402 0.00000 0.00000 0.00073 0.00073 -2.44329 D8 -0.34418 0.00000 0.00000 0.00091 0.00091 -0.34327 D9 1.69562 0.00000 0.00000 0.00090 0.00090 1.69653 D10 0.91854 0.00000 0.00000 -0.00031 -0.00031 0.91823 D11 3.06017 0.00000 0.00000 -0.00027 -0.00027 3.05991 D12 -1.20106 0.00000 0.00000 -0.00030 -0.00030 -1.20136 D13 -1.19595 0.00000 0.00000 -0.00037 -0.00037 -1.19632 D14 0.94568 0.00000 0.00000 -0.00033 -0.00033 0.94536 D15 2.96763 0.00000 0.00000 -0.00036 -0.00036 2.96727 D16 3.06521 0.00000 0.00000 -0.00036 -0.00036 3.06485 D17 -1.07634 0.00000 0.00000 -0.00031 -0.00031 -1.07666 D18 0.94560 0.00000 0.00000 -0.00034 -0.00034 0.94526 D19 -0.73405 0.00000 0.00000 -0.00058 -0.00058 -0.73463 D20 1.81524 0.00000 0.00000 -0.00051 -0.00051 1.81473 D21 -2.83155 0.00000 0.00000 -0.00071 -0.00071 -2.83226 D22 -0.28225 0.00000 0.00000 -0.00065 -0.00065 -0.28290 D23 1.36052 0.00000 0.00000 -0.00073 -0.00073 1.35979 D24 -2.37337 0.00000 0.00000 -0.00067 -0.00067 -2.37404 D25 1.37137 -0.00001 0.00000 -0.00005 -0.00005 1.37132 D26 -1.45483 -0.00001 0.00000 0.00006 0.00006 -1.45476 D27 -1.15159 -0.00001 0.00000 -0.00012 -0.00012 -1.15171 D28 2.30540 -0.00001 0.00000 0.00000 0.00000 2.30539 D29 -0.66521 0.00001 0.00000 0.00048 0.00048 -0.66474 D30 1.42890 0.00001 0.00000 0.00053 0.00053 1.42943 D31 -2.76390 0.00001 0.00000 0.00047 0.00047 -2.76343 D32 2.05141 0.00000 0.00000 0.00035 0.00035 2.05176 D33 -2.13767 0.00000 0.00000 0.00040 0.00040 -2.13726 D34 -0.04729 -0.00001 0.00000 0.00035 0.00035 -0.04693 D35 2.61853 -0.00001 0.00000 0.00003 0.00003 2.61856 D36 -0.38805 -0.00001 0.00000 -0.00016 -0.00016 -0.38821 D37 -0.12290 0.00000 0.00000 0.00014 0.00014 -0.12276 D38 -3.12948 0.00000 0.00000 -0.00004 -0.00004 -3.12952 D39 -0.40141 0.00000 0.00000 -0.00028 -0.00028 -0.40168 D40 -2.54039 0.00000 0.00000 -0.00031 -0.00031 -2.54070 D41 1.72075 0.00000 0.00000 -0.00029 -0.00029 1.72046 D42 -2.52755 0.00000 0.00000 -0.00032 -0.00032 -2.52787 D43 1.61665 0.00000 0.00000 -0.00035 -0.00035 1.61630 D44 -0.40540 0.00000 0.00000 -0.00033 -0.00033 -0.40573 D45 1.70078 0.00000 0.00000 -0.00030 -0.00030 1.70048 D46 -0.43820 0.00000 0.00000 -0.00033 -0.00033 -0.43853 D47 -2.46025 0.00000 0.00000 -0.00031 -0.00031 -2.46056 D48 0.69865 0.00000 0.00000 0.00094 0.00094 0.69958 D49 2.82876 0.00000 0.00000 0.00097 0.00097 2.82973 D50 -1.42284 0.00000 0.00000 0.00102 0.00102 -1.42182 D51 2.83235 0.00000 0.00000 0.00090 0.00090 2.83324 D52 -1.32073 0.00000 0.00000 0.00093 0.00093 -1.31980 D53 0.71086 0.00000 0.00000 0.00098 0.00098 0.71184 D54 -1.41634 0.00000 0.00000 0.00093 0.00093 -1.41541 D55 0.71377 0.00000 0.00000 0.00096 0.00096 0.71474 D56 2.74537 0.00000 0.00000 0.00101 0.00101 2.74638 D57 -1.09450 -0.00001 0.00000 -0.00005 -0.00005 -1.09456 D58 1.02028 0.00000 0.00000 0.00008 0.00008 1.02036 D59 3.05670 0.00000 0.00000 0.00005 0.00005 3.05674 D60 3.05756 0.00000 0.00000 -0.00001 -0.00001 3.05755 D61 -1.11084 0.00000 0.00000 0.00013 0.00013 -1.11071 D62 0.92557 0.00000 0.00000 0.00009 0.00009 0.92567 D63 1.02157 0.00000 0.00000 -0.00003 -0.00003 1.02154 D64 3.13635 0.00000 0.00000 0.00010 0.00010 3.13646 D65 -1.11042 0.00000 0.00000 0.00007 0.00007 -1.11035 D66 -2.96246 0.00000 0.00000 -0.00115 -0.00115 -2.96361 D67 0.02445 0.00000 0.00000 -0.00093 -0.00093 0.02352 D68 1.18607 -0.00001 0.00000 -0.00126 -0.00126 1.18481 D69 -2.11021 0.00000 0.00000 -0.00104 -0.00104 -2.11125 D70 -0.83504 0.00000 0.00000 -0.00128 -0.00128 -0.83632 D71 2.15187 0.00000 0.00000 -0.00106 -0.00106 2.15081 D72 2.62291 -0.00001 0.00000 0.00002 0.00002 2.62294 D73 -0.73677 0.00000 0.00000 0.00011 0.00011 -0.73666 D74 -0.39002 -0.00001 0.00000 -0.00017 -0.00017 -0.39019 D75 2.53348 -0.00001 0.00000 -0.00008 -0.00008 2.53340 D76 -0.01610 0.00000 0.00000 0.00114 0.00114 -0.01496 D77 2.11906 0.00000 0.00000 0.00122 0.00122 2.12027 D78 -2.15110 0.00000 0.00000 0.00120 0.00120 -2.14990 D79 -2.95613 0.00000 0.00000 0.00105 0.00105 -2.95509 D80 -0.82098 0.00000 0.00000 0.00112 0.00112 -0.81986 D81 1.19205 0.00000 0.00000 0.00110 0.00110 1.19315 D82 0.73248 0.00000 0.00000 -0.00101 -0.00101 0.73147 D83 -1.38109 -0.00001 0.00000 -0.00113 -0.00113 -1.38222 D84 2.86697 0.00000 0.00000 -0.00109 -0.00109 2.86588 D85 -1.40101 0.00000 0.00000 -0.00112 -0.00112 -1.40213 D86 2.76860 0.00000 0.00000 -0.00124 -0.00124 2.76736 D87 0.73347 0.00000 0.00000 -0.00120 -0.00120 0.73227 D88 2.86282 0.00000 0.00000 -0.00106 -0.00106 2.86175 D89 0.74925 0.00000 0.00000 -0.00118 -0.00118 0.74806 D90 -1.28588 0.00000 0.00000 -0.00114 -0.00114 -1.28703 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003695 0.001800 NO RMS Displacement 0.000862 0.001200 YES Predicted change in Energy=-4.719711D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361833 -0.315401 -1.109589 2 6 0 -1.647360 -1.410380 -0.248054 3 6 0 -1.273671 -0.743838 1.038732 4 6 0 -0.754044 0.574042 0.818023 5 6 0 -1.768475 1.621885 0.554819 6 6 0 -2.856081 0.928891 -0.327826 7 1 0 -1.652871 0.021407 -1.888855 8 1 0 -2.321327 -2.265363 -0.067263 9 1 0 -2.226798 2.016541 1.479493 10 1 0 -3.263136 1.662719 -1.044342 11 6 0 2.801514 0.688677 -0.660150 12 6 0 1.428654 1.317323 -0.365791 13 6 0 0.597427 0.434261 0.506063 14 6 0 1.035288 -0.798941 1.012800 15 6 0 2.143775 -1.546635 0.340384 16 6 0 2.673540 -0.821678 -0.909241 17 1 0 3.262877 1.182140 -1.534109 18 1 0 1.557213 2.306043 0.118244 19 1 0 2.973736 -1.706242 1.060233 20 1 0 1.987289 -0.998514 -1.759781 21 1 0 -0.782615 -1.807658 -0.807996 22 1 0 -3.219480 -0.771024 -1.632839 23 1 0 -3.694150 0.625101 0.326518 24 1 0 -1.324604 2.485639 0.028850 25 1 0 0.888837 1.510985 -1.315599 26 1 0 3.483372 0.866813 0.193568 27 1 0 3.650697 -1.243917 -1.204285 28 1 0 1.787710 -2.560706 0.063858 29 1 0 0.752170 -1.173203 1.992158 30 1 0 -1.876980 -0.968862 1.906099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565788 0.000000 3 C 2.446004 1.496576 0.000000 4 C 2.663040 2.423316 1.433712 0.000000 5 C 2.622099 3.139093 2.464883 1.482000 0.000000 6 C 1.550386 2.634304 2.677597 2.420217 1.562751 7 H 1.106039 2.177676 3.049616 2.905251 2.923429 8 H 2.211433 1.103591 2.153101 3.361893 3.975340 9 H 3.487052 3.881231 2.953373 2.165029 1.104914 10 H 2.174756 3.562126 3.753490 3.308952 2.189291 11 C 5.279235 4.936430 4.641705 3.852288 4.819940 12 C 4.193663 4.112916 3.677448 2.591920 3.340945 13 C 3.453917 3.001742 2.274348 1.394034 2.647701 14 C 4.034696 3.026583 2.309761 2.263786 3.732456 15 C 4.890691 3.838948 3.579261 3.622535 5.038968 16 C 5.064725 4.410659 4.402401 4.084092 5.276928 17 H 5.836112 5.699607 5.559601 4.694461 5.465482 18 H 4.872213 4.920900 4.261804 2.971771 3.423283 19 H 5.925442 4.811826 4.355129 4.376608 5.815534 20 H 4.450197 3.957982 4.304694 4.078346 5.131240 21 H 2.193563 1.104150 2.187065 2.883964 3.819810 22 H 1.103151 2.190426 3.305178 3.727506 3.552081 23 H 2.173020 2.943241 2.870533 2.981343 2.180350 24 H 3.196515 3.919159 3.384076 2.145352 1.104416 25 H 3.734298 4.013268 3.911974 2.851186 3.251472 26 H 6.104283 5.630723 5.092932 4.293175 5.318133 27 H 6.084540 5.386231 5.434207 5.176528 6.377672 28 H 4.861798 3.635965 3.690995 4.105596 5.511947 29 H 4.478132 3.291282 2.279782 2.588462 4.028909 30 H 3.123535 2.210891 1.080252 2.196691 2.923988 6 7 8 9 10 6 C 0.000000 7 H 2.169805 0.000000 8 H 3.249171 2.999058 0.000000 9 H 2.201223 3.956731 4.553689 0.000000 10 H 1.103446 2.449502 4.155901 2.751169 0.000000 11 C 5.672435 4.668673 5.943178 5.623630 6.154375 12 C 4.302473 3.673542 5.194912 4.154071 4.753169 13 C 3.587025 3.312087 4.016939 3.380448 4.337835 14 C 4.463791 4.039650 3.818873 4.334275 5.363585 15 C 5.619012 4.673626 4.540912 5.752886 6.438331 16 C 5.829172 4.515337 5.267053 6.146125 6.436972 17 H 6.241867 5.063370 6.724600 6.317797 6.561987 18 H 4.644641 4.421837 5.997936 4.031817 5.000123 19 H 6.546556 5.752163 5.442569 6.409403 7.394437 20 H 5.405888 3.782547 4.799343 6.110809 5.929669 21 H 3.466774 2.295883 1.767997 4.684311 4.272278 22 H 2.173667 1.774192 2.343236 4.294478 2.504264 23 H 1.105809 3.072319 3.224048 2.327784 1.772479 24 H 2.212713 3.139711 4.855379 1.771545 2.363650 25 H 3.916496 3.001290 5.111194 4.216078 4.163590 26 H 6.361161 5.606442 6.600992 5.965025 6.905162 27 H 6.915738 5.495226 6.164515 7.237279 7.501680 28 H 5.821984 4.724192 4.121723 6.250719 6.676561 29 H 4.777091 4.719489 3.857513 4.394490 5.778016 30 H 3.090393 3.928427 2.402606 3.035951 4.189481 11 12 13 14 15 11 C 0.000000 12 C 1.538372 0.000000 13 C 2.506547 1.493608 0.000000 14 C 2.851548 2.556134 1.403314 0.000000 15 C 2.535806 3.035183 2.518450 1.496641 0.000000 16 C 1.536098 2.533852 2.809041 2.525595 1.538758 17 H 1.104611 2.178903 3.438931 3.920916 3.494614 18 H 2.184045 1.108325 2.138962 3.273157 3.903400 19 H 2.953814 3.682766 3.245874 2.140801 1.110177 20 H 2.172272 2.760142 3.019703 2.938255 2.176147 21 H 4.370301 3.853668 2.942357 2.763617 3.154468 22 H 6.271301 5.250881 4.538325 5.010313 5.767121 23 H 6.570480 5.215513 4.299569 4.986628 6.228804 24 H 4.552872 3.016808 2.851331 4.162416 5.327846 25 H 2.182690 1.109524 2.136049 3.283085 3.696781 26 H 1.107022 2.176628 2.934865 3.072295 2.764201 27 H 2.179935 3.492921 3.881240 3.457432 2.179095 28 H 3.480012 3.918243 3.253021 2.137861 1.109770 29 H 3.834207 3.495751 2.194622 1.085988 2.191888 30 H 5.587609 4.616854 3.170418 3.050928 4.353362 16 17 18 19 20 16 C 0.000000 17 H 2.180152 0.000000 18 H 3.476284 2.627303 0.000000 19 H 2.179770 3.893194 4.358017 0.000000 20 H 1.107082 2.536395 3.825185 3.070250 0.000000 21 H 3.595471 5.082532 4.822369 4.196515 3.038581 22 H 5.937495 6.770934 5.945706 6.817858 5.213282 23 H 6.645882 7.223050 5.517767 7.101704 6.266380 24 H 5.272904 5.018659 2.888791 6.091908 5.129050 25 H 2.965064 2.406647 1.770523 4.510203 2.775153 26 H 2.173250 1.770005 2.405649 2.762507 3.087601 27 H 1.104614 2.478899 4.328277 2.408332 1.770797 28 H 2.180788 4.328800 4.872508 1.769048 2.409551 29 H 3.497620 4.928068 4.032964 2.467381 3.953869 30 H 5.353040 6.548281 5.071007 4.978822 5.326550 21 22 23 24 25 21 H 0.000000 22 H 2.773677 0.000000 23 H 3.960110 2.452255 0.000000 24 H 4.407545 4.117962 3.027367 0.000000 25 H 3.750307 4.710252 4.948243 2.767095 0.000000 26 H 5.133670 7.137682 7.182821 5.075861 3.069879 27 H 4.486547 6.899755 7.731970 6.339072 3.902530 28 H 2.816697 5.581549 6.345797 5.929024 4.391986 29 H 3.255604 5.392249 5.077205 4.642703 4.262018 30 H 3.044261 3.790188 2.887542 3.970235 4.917187 26 27 28 29 30 26 H 0.000000 27 H 2.537158 0.000000 28 H 3.826223 2.610142 0.000000 29 H 3.854356 4.315520 2.591495 0.000000 30 H 5.919109 6.348650 4.399747 2.638483 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.253638 -0.481136 1.261101 2 6 0 1.437794 -1.560912 0.473589 3 6 0 1.209894 -0.991220 -0.891420 4 6 0 0.859957 0.397817 -0.830997 5 6 0 1.991843 1.330144 -0.616698 6 6 0 2.940302 0.601231 0.388937 7 1 0 1.563158 0.022978 1.962833 8 1 0 2.000008 -2.508792 0.415691 9 1 0 2.536787 1.564044 -1.548987 10 1 0 3.410125 1.348603 1.050974 11 6 0 -2.708423 1.117757 0.429351 12 6 0 -1.253422 1.532518 0.150905 13 6 0 -0.510068 0.464366 -0.582129 14 6 0 -1.085157 -0.749597 -0.988155 15 6 0 -2.309973 -1.275636 -0.307682 16 6 0 -2.791556 -0.362024 0.833004 17 1 0 -3.137001 1.754885 1.223425 18 1 0 -1.229834 2.473189 -0.434729 19 1 0 -3.122680 -1.403281 -1.053139 20 1 0 -2.171090 -0.534238 1.733556 21 1 0 0.505364 -1.784101 1.021229 22 1 0 3.020828 -0.984479 1.873480 23 1 0 3.757741 0.126410 -0.184781 24 1 0 1.644126 2.293716 -0.203956 25 1 0 -0.733250 1.754762 1.105406 26 1 0 -3.324233 1.290361 -0.474244 27 1 0 -3.827452 -0.623386 1.113684 28 1 0 -2.102856 -2.292007 0.086885 29 1 0 -0.812929 -1.257592 -1.908591 30 1 0 1.814208 -1.380918 -1.697575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7334576 0.6665222 0.5961135 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 416.5500834675 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 -0.000016 -0.000025 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) = 0.903656782701E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000133 0.000002129 -0.000000188 2 6 0.000000740 0.000002240 0.000001111 3 6 -0.000006124 0.000000577 -0.000005216 4 6 0.000022169 0.000003483 0.000008739 5 6 -0.000002583 -0.000003236 -0.000002200 6 6 0.000001478 -0.000002362 0.000000936 7 1 0.000000076 0.000000189 0.000000378 8 1 0.000000060 -0.000000214 0.000000107 9 1 -0.000000735 0.000000699 -0.000000780 10 1 -0.000000521 0.000000117 0.000000540 11 6 -0.000001707 -0.000000218 0.000001847 12 6 0.000001137 0.000000714 0.000001397 13 6 -0.000017511 -0.000013313 -0.000005009 14 6 0.000000571 0.000008776 0.000006386 15 6 -0.000000166 0.000002190 -0.000002463 16 6 0.000001691 0.000000106 -0.000001065 17 1 -0.000000687 0.000000034 -0.000000175 18 1 0.000001082 0.000000323 -0.000000980 19 1 0.000000582 0.000000258 -0.000000299 20 1 0.000000217 -0.000000079 -0.000000353 21 1 0.000000871 0.000000380 -0.000000430 22 1 0.000000020 0.000000325 -0.000000390 23 1 0.000000831 -0.000000829 0.000000037 24 1 0.000000082 -0.000000526 -0.000000597 25 1 0.000000383 -0.000000668 -0.000000279 26 1 0.000000050 -0.000000029 -0.000000645 27 1 0.000000214 0.000000228 0.000000301 28 1 -0.000000956 -0.000000569 0.000000555 29 1 -0.000003849 -0.000001094 -0.000001741 30 1 0.000002719 0.000000369 0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022169 RMS 0.000003913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017470 RMS 0.000001795 Search for a saddle point. Step number 45 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 25 26 27 29 30 31 32 33 34 35 37 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05423 0.00085 0.00145 0.00273 0.00341 Eigenvalues --- 0.00916 0.01158 0.01707 0.01878 0.02432 Eigenvalues --- 0.02963 0.03057 0.03069 0.03078 0.03167 Eigenvalues --- 0.03168 0.03305 0.03391 0.03396 0.03435 Eigenvalues --- 0.03670 0.03727 0.04056 0.04339 0.04656 Eigenvalues --- 0.04730 0.05929 0.05996 0.06523 0.06637 Eigenvalues --- 0.06742 0.06805 0.06858 0.07270 0.07327 Eigenvalues --- 0.07395 0.07447 0.07647 0.08254 0.08621 Eigenvalues --- 0.09095 0.09446 0.09582 0.09623 0.09812 Eigenvalues --- 0.12385 0.13445 0.14087 0.15393 0.16223 Eigenvalues --- 0.16797 0.19919 0.21647 0.23943 0.24517 Eigenvalues --- 0.24724 0.24845 0.25130 0.25287 0.25400 Eigenvalues --- 0.25404 0.25437 0.25440 0.25462 0.25466 Eigenvalues --- 0.26089 0.26500 0.27050 0.27146 0.27465 Eigenvalues --- 0.27670 0.31283 0.31423 0.34476 0.34500 Eigenvalues --- 0.34513 0.34912 0.38197 0.39466 0.43082 Eigenvalues --- 0.43692 0.49839 0.54351 0.64269 Eigenvectors required to have negative eigenvalues: D73 A17 D26 A44 D37 1 0.31411 0.29475 0.29407 0.25539 0.22677 D66 D75 D68 D70 D25 1 -0.20200 0.19327 -0.18708 -0.18674 0.18374 RFO step: Lambda0=1.022475160D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014905 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95891 0.00000 0.00000 0.00000 0.00000 2.95891 R2 2.92980 0.00000 0.00000 -0.00001 -0.00001 2.92980 R3 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 R4 2.08465 0.00000 0.00000 0.00000 0.00000 2.08465 R5 2.82812 0.00000 0.00000 0.00000 0.00000 2.82812 R6 2.08549 0.00000 0.00000 0.00000 0.00000 2.08548 R7 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 R8 2.70932 0.00000 0.00000 0.00001 0.00001 2.70933 R9 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R10 2.80057 0.00000 0.00000 0.00000 0.00000 2.80058 R11 2.63434 -0.00002 0.00000 -0.00004 -0.00004 2.63430 R12 2.95317 0.00000 0.00000 -0.00001 -0.00001 2.95316 R13 2.08799 0.00000 0.00000 0.00000 0.00000 2.08798 R14 2.08704 0.00000 0.00000 0.00000 0.00000 2.08705 R15 2.08521 0.00000 0.00000 0.00000 0.00000 2.08521 R16 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 R17 2.90710 0.00000 0.00000 -0.00001 -0.00001 2.90709 R18 2.90280 0.00000 0.00000 -0.00001 -0.00001 2.90280 R19 2.08741 0.00000 0.00000 0.00000 0.00000 2.08741 R20 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 R21 2.82251 0.00000 0.00000 0.00000 0.00000 2.82251 R22 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 R23 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 R24 2.65188 -0.00001 0.00000 -0.00001 -0.00001 2.65187 R25 2.82824 0.00000 0.00000 0.00001 0.00001 2.82826 R26 2.05222 0.00000 0.00000 0.00000 0.00000 2.05222 R27 2.90783 0.00000 0.00000 0.00000 0.00000 2.90783 R28 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 R29 2.09716 0.00000 0.00000 0.00000 0.00000 2.09717 R30 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 R31 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 A1 2.01448 0.00000 0.00000 -0.00004 -0.00004 2.01444 A2 1.88402 0.00000 0.00000 0.00001 0.00001 1.88403 A3 1.90383 0.00000 0.00000 0.00001 0.00001 1.90384 A4 1.89147 0.00000 0.00000 0.00001 0.00001 1.89148 A5 1.89949 0.00000 0.00000 0.00001 0.00001 1.89950 A6 1.86494 0.00000 0.00000 0.00000 0.00000 1.86494 A7 1.84998 0.00000 0.00000 -0.00001 -0.00001 1.84997 A8 1.93184 0.00000 0.00000 0.00000 0.00000 1.93184 A9 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A10 1.93551 0.00000 0.00000 0.00000 0.00000 1.93551 A11 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A12 1.85732 0.00000 0.00000 0.00000 0.00000 1.85732 A13 1.94715 0.00000 0.00000 0.00000 0.00000 1.94714 A14 2.04671 0.00000 0.00000 0.00002 0.00002 2.04672 A15 2.11472 0.00000 0.00000 0.00000 0.00000 2.11472 A16 2.01438 0.00000 0.00000 -0.00001 -0.00001 2.01437 A17 1.86884 0.00000 0.00000 -0.00003 -0.00003 1.86881 A18 2.33887 0.00001 0.00000 0.00002 0.00002 2.33889 A19 1.83709 0.00000 0.00000 0.00001 0.00001 1.83709 A20 1.96909 0.00000 0.00000 0.00002 0.00002 1.96912 A21 1.94169 0.00000 0.00000 -0.00003 -0.00003 1.94167 A22 1.92024 0.00000 0.00000 0.00001 0.00001 1.92024 A23 1.93643 0.00000 0.00000 -0.00001 -0.00001 1.93642 A24 1.86076 0.00000 0.00000 0.00000 0.00000 1.86076 A25 2.00295 0.00000 0.00000 -0.00003 -0.00003 2.00292 A26 1.90066 0.00000 0.00000 0.00002 0.00002 1.90068 A27 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A28 1.90560 0.00000 0.00000 0.00001 0.00001 1.90560 A29 1.89132 0.00000 0.00000 0.00000 0.00000 1.89132 A30 1.86227 0.00000 0.00000 0.00000 0.00000 1.86227 A31 1.93743 0.00000 0.00000 0.00000 0.00000 1.93743 A32 1.91938 0.00000 0.00000 0.00000 0.00000 1.91938 A33 1.91384 0.00000 0.00000 0.00000 0.00000 1.91384 A34 1.92382 0.00000 0.00000 0.00000 0.00000 1.92383 A35 1.91196 0.00000 0.00000 0.00000 0.00000 1.91196 A36 1.85564 0.00000 0.00000 0.00000 0.00000 1.85565 A37 1.94630 0.00000 0.00000 -0.00001 -0.00001 1.94628 A38 1.92260 0.00000 0.00000 -0.00001 -0.00001 1.92260 A39 1.91953 0.00000 0.00000 0.00000 0.00000 1.91954 A40 1.91458 0.00000 0.00000 0.00003 0.00003 1.91461 A41 1.90935 0.00000 0.00000 -0.00001 -0.00001 1.90934 A42 1.84896 0.00000 0.00000 0.00000 0.00000 1.84896 A43 2.22796 0.00000 0.00000 0.00001 0.00001 2.22797 A44 1.88578 0.00000 0.00000 0.00000 0.00000 1.88578 A45 2.16120 0.00000 0.00000 0.00000 0.00000 2.16120 A46 2.10352 0.00000 0.00000 -0.00001 -0.00001 2.10351 A47 2.14976 0.00000 0.00000 0.00001 0.00001 2.14977 A48 2.01096 0.00000 0.00000 0.00001 0.00001 2.01097 A49 1.96545 0.00000 0.00000 0.00004 0.00004 1.96548 A50 1.91156 0.00000 0.00000 0.00000 0.00000 1.91156 A51 1.90796 0.00000 0.00000 -0.00002 -0.00002 1.90794 A52 1.91444 0.00000 0.00000 -0.00001 -0.00001 1.91443 A53 1.91624 0.00000 0.00000 0.00000 0.00000 1.91623 A54 1.84425 0.00000 0.00000 0.00000 0.00000 1.84425 A55 1.93931 0.00000 0.00000 0.00001 0.00001 1.93932 A56 1.91058 0.00000 0.00000 0.00000 0.00000 1.91057 A57 1.92352 0.00000 0.00000 0.00000 0.00000 1.92352 A58 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A59 1.91918 0.00000 0.00000 0.00000 0.00000 1.91918 A60 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 D1 -0.29897 0.00000 0.00000 0.00002 0.00002 -0.29895 D2 1.80106 0.00000 0.00000 0.00002 0.00002 1.80107 D3 -2.44234 0.00000 0.00000 0.00002 0.00002 -2.44231 D4 1.81961 0.00000 0.00000 0.00001 0.00001 1.81962 D5 -2.36356 0.00000 0.00000 0.00001 0.00001 -2.36355 D6 -0.32376 0.00000 0.00000 0.00001 0.00001 -0.32375 D7 -2.44329 0.00000 0.00000 0.00002 0.00002 -2.44327 D8 -0.34327 0.00000 0.00000 0.00002 0.00002 -0.34325 D9 1.69653 0.00000 0.00000 0.00002 0.00002 1.69655 D10 0.91823 0.00000 0.00000 0.00013 0.00013 0.91835 D11 3.05991 0.00000 0.00000 0.00014 0.00014 3.06004 D12 -1.20136 0.00000 0.00000 0.00014 0.00014 -1.20122 D13 -1.19632 0.00000 0.00000 0.00014 0.00014 -1.19619 D14 0.94536 0.00000 0.00000 0.00014 0.00014 0.94550 D15 2.96727 0.00000 0.00000 0.00015 0.00015 2.96742 D16 3.06485 0.00000 0.00000 0.00012 0.00012 3.06497 D17 -1.07666 0.00000 0.00000 0.00013 0.00013 -1.07652 D18 0.94526 0.00000 0.00000 0.00014 0.00014 0.94540 D19 -0.73463 0.00000 0.00000 -0.00008 -0.00008 -0.73471 D20 1.81473 0.00000 0.00000 -0.00006 -0.00006 1.81467 D21 -2.83226 0.00000 0.00000 -0.00007 -0.00007 -2.83234 D22 -0.28290 0.00000 0.00000 -0.00006 -0.00006 -0.28296 D23 1.35979 0.00000 0.00000 -0.00008 -0.00008 1.35971 D24 -2.37404 0.00000 0.00000 -0.00007 -0.00007 -2.37410 D25 1.37132 0.00000 0.00000 -0.00002 -0.00002 1.37130 D26 -1.45476 0.00000 0.00000 0.00001 0.00001 -1.45475 D27 -1.15171 0.00000 0.00000 -0.00005 -0.00005 -1.15176 D28 2.30539 0.00000 0.00000 -0.00001 -0.00001 2.30539 D29 -0.66474 0.00000 0.00000 0.00016 0.00016 -0.66458 D30 1.42943 0.00000 0.00000 0.00018 0.00018 1.42961 D31 -2.76343 0.00000 0.00000 0.00018 0.00018 -2.76325 D32 2.05176 0.00000 0.00000 0.00010 0.00010 2.05186 D33 -2.13726 0.00000 0.00000 0.00012 0.00012 -2.13714 D34 -0.04693 0.00000 0.00000 0.00012 0.00012 -0.04682 D35 2.61856 0.00000 0.00000 -0.00002 -0.00002 2.61854 D36 -0.38821 0.00000 0.00000 -0.00006 -0.00006 -0.38827 D37 -0.12276 0.00000 0.00000 0.00004 0.00004 -0.12272 D38 -3.12952 0.00000 0.00000 0.00000 0.00000 -3.12952 D39 -0.40168 0.00000 0.00000 -0.00020 -0.00020 -0.40188 D40 -2.54070 0.00000 0.00000 -0.00021 -0.00021 -2.54091 D41 1.72046 0.00000 0.00000 -0.00022 -0.00022 1.72024 D42 -2.52787 0.00000 0.00000 -0.00023 -0.00023 -2.52810 D43 1.61630 0.00000 0.00000 -0.00025 -0.00025 1.61605 D44 -0.40573 0.00000 0.00000 -0.00025 -0.00025 -0.40598 D45 1.70048 0.00000 0.00000 -0.00023 -0.00023 1.70025 D46 -0.43853 0.00000 0.00000 -0.00025 -0.00025 -0.43878 D47 -2.46056 0.00000 0.00000 -0.00025 -0.00025 -2.46081 D48 0.69958 0.00000 0.00000 0.00014 0.00014 0.69972 D49 2.82973 0.00000 0.00000 0.00016 0.00016 2.82989 D50 -1.42182 0.00000 0.00000 0.00016 0.00016 -1.42165 D51 2.83324 0.00000 0.00000 0.00014 0.00014 2.83338 D52 -1.31980 0.00000 0.00000 0.00016 0.00016 -1.31964 D53 0.71184 0.00000 0.00000 0.00016 0.00016 0.71201 D54 -1.41541 0.00000 0.00000 0.00014 0.00014 -1.41527 D55 0.71474 0.00000 0.00000 0.00016 0.00016 0.71490 D56 2.74638 0.00000 0.00000 0.00017 0.00017 2.74654 D57 -1.09456 0.00000 0.00000 0.00001 0.00001 -1.09454 D58 1.02036 0.00000 0.00000 0.00001 0.00001 1.02038 D59 3.05674 0.00000 0.00000 0.00001 0.00001 3.05675 D60 3.05755 0.00000 0.00000 0.00001 0.00001 3.05757 D61 -1.11071 0.00000 0.00000 0.00001 0.00001 -1.11070 D62 0.92567 0.00000 0.00000 0.00001 0.00001 0.92568 D63 1.02154 0.00000 0.00000 0.00001 0.00001 1.02155 D64 3.13646 0.00000 0.00000 0.00001 0.00001 3.13647 D65 -1.11035 0.00000 0.00000 0.00000 0.00000 -1.11034 D66 -2.96361 0.00000 0.00000 -0.00019 -0.00019 -2.96380 D67 0.02352 0.00000 0.00000 -0.00014 -0.00014 0.02338 D68 1.18481 0.00000 0.00000 -0.00019 -0.00019 1.18462 D69 -2.11125 0.00000 0.00000 -0.00014 -0.00014 -2.11139 D70 -0.83632 0.00000 0.00000 -0.00021 -0.00021 -0.83652 D71 2.15081 0.00000 0.00000 -0.00016 -0.00016 2.15066 D72 2.62294 0.00000 0.00000 0.00004 0.00004 2.62297 D73 -0.73666 0.00000 0.00000 0.00008 0.00008 -0.73658 D74 -0.39019 0.00000 0.00000 -0.00001 -0.00001 -0.39020 D75 2.53340 0.00000 0.00000 0.00003 0.00003 2.53344 D76 -0.01496 0.00000 0.00000 0.00016 0.00016 -0.01480 D77 2.12027 0.00000 0.00000 0.00017 0.00017 2.12044 D78 -2.14990 0.00000 0.00000 0.00015 0.00015 -2.14975 D79 -2.95509 0.00000 0.00000 0.00012 0.00012 -2.95497 D80 -0.81986 0.00000 0.00000 0.00013 0.00013 -0.81973 D81 1.19315 0.00000 0.00000 0.00012 0.00012 1.19327 D82 0.73147 0.00000 0.00000 -0.00016 -0.00016 0.73131 D83 -1.38222 0.00000 0.00000 -0.00016 -0.00016 -1.38238 D84 2.86588 0.00000 0.00000 -0.00016 -0.00016 2.86572 D85 -1.40213 0.00000 0.00000 -0.00017 -0.00017 -1.40231 D86 2.76736 0.00000 0.00000 -0.00017 -0.00017 2.76719 D87 0.73227 0.00000 0.00000 -0.00017 -0.00017 0.73210 D88 2.86175 0.00000 0.00000 -0.00017 -0.00017 2.86159 D89 0.74806 0.00000 0.00000 -0.00017 -0.00017 0.74789 D90 -1.28703 0.00000 0.00000 -0.00016 -0.00016 -1.28719 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000596 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-2.472911D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5658 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5504 -DE/DX = 0.0 ! ! R3 R(1,7) 1.106 -DE/DX = 0.0 ! ! R4 R(1,22) 1.1032 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4966 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1036 -DE/DX = 0.0 ! ! R7 R(2,21) 1.1042 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4337 -DE/DX = 0.0 ! ! R9 R(3,30) 1.0803 -DE/DX = 0.0 ! ! R10 R(4,5) 1.482 -DE/DX = 0.0 ! ! R11 R(4,13) 1.394 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5628 -DE/DX = 0.0 ! ! R13 R(5,9) 1.1049 -DE/DX = 0.0 ! ! R14 R(5,24) 1.1044 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1034 -DE/DX = 0.0 ! ! R16 R(6,23) 1.1058 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5384 -DE/DX = 0.0 ! ! R18 R(11,16) 1.5361 -DE/DX = 0.0 ! ! R19 R(11,17) 1.1046 -DE/DX = 0.0 ! ! R20 R(11,26) 1.107 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4936 -DE/DX = 0.0 ! ! R22 R(12,18) 1.1083 -DE/DX = 0.0 ! ! R23 R(12,25) 1.1095 -DE/DX = 0.0 ! ! R24 R(13,14) 1.4033 -DE/DX = 0.0 ! ! R25 R(14,15) 1.4966 -DE/DX = 0.0 ! ! R26 R(14,29) 1.086 -DE/DX = 0.0 ! ! R27 R(15,16) 1.5388 -DE/DX = 0.0 ! ! R28 R(15,19) 1.1102 -DE/DX = 0.0 ! ! R29 R(15,28) 1.1098 -DE/DX = 0.0 ! ! R30 R(16,20) 1.1071 -DE/DX = 0.0 ! ! R31 R(16,27) 1.1046 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.4212 -DE/DX = 0.0 ! ! A2 A(2,1,7) 107.9466 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.0811 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.3734 -DE/DX = 0.0 ! ! A5 A(6,1,22) 108.8326 -DE/DX = 0.0 ! ! A6 A(7,1,22) 106.8535 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.9961 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.6863 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.2657 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.8965 -DE/DX = 0.0 ! ! A11 A(3,2,21) 113.6238 -DE/DX = 0.0 ! ! A12 A(8,2,21) 106.4164 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5634 -DE/DX = 0.0 ! ! A14 A(2,3,30) 117.2677 -DE/DX = 0.0 ! ! A15 A(4,3,30) 121.1646 -DE/DX = 0.0 ! ! A16 A(3,4,5) 115.4153 -DE/DX = 0.0 ! ! A17 A(3,4,13) 107.0765 -DE/DX = 0.0 ! ! A18 A(5,4,13) 134.0076 -DE/DX = 0.0 ! ! A19 A(4,5,6) 105.2574 -DE/DX = 0.0 ! ! A20 A(4,5,9) 112.8208 -DE/DX = 0.0 ! ! A21 A(4,5,24) 111.2508 -DE/DX = 0.0 ! ! A22 A(6,5,9) 110.0215 -DE/DX = 0.0 ! ! A23 A(6,5,24) 110.9492 -DE/DX = 0.0 ! ! A24 A(9,5,24) 106.6137 -DE/DX = 0.0 ! ! A25 A(1,6,5) 114.7605 -DE/DX = 0.0 ! ! A26 A(1,6,10) 108.8996 -DE/DX = 0.0 ! ! A27 A(1,6,23) 108.6324 -DE/DX = 0.0 ! ! A28 A(5,6,10) 109.1826 -DE/DX = 0.0 ! ! A29 A(5,6,23) 108.3646 -DE/DX = 0.0 ! ! A30 A(10,6,23) 106.7 -DE/DX = 0.0 ! ! A31 A(12,11,16) 111.0066 -DE/DX = 0.0 ! ! A32 A(12,11,17) 109.9726 -DE/DX = 0.0 ! ! A33 A(12,11,26) 109.6548 -DE/DX = 0.0 ! ! A34 A(16,11,17) 110.227 -DE/DX = 0.0 ! ! A35 A(16,11,26) 109.5473 -DE/DX = 0.0 ! ! A36 A(17,11,26) 106.3205 -DE/DX = 0.0 ! ! A37 A(11,12,13) 111.5146 -DE/DX = 0.0 ! ! A38 A(11,12,18) 110.1571 -DE/DX = 0.0 ! ! A39 A(11,12,25) 109.9811 -DE/DX = 0.0 ! ! A40 A(13,12,18) 109.6973 -DE/DX = 0.0 ! ! A41 A(13,12,25) 109.398 -DE/DX = 0.0 ! ! A42 A(18,12,25) 105.9373 -DE/DX = 0.0 ! ! A43 A(4,13,12) 127.6528 -DE/DX = 0.0 ! ! A44 A(4,13,14) 108.0472 -DE/DX = 0.0 ! ! A45 A(12,13,14) 123.8276 -DE/DX = 0.0 ! ! A46 A(13,14,15) 120.5228 -DE/DX = 0.0 ! ! A47 A(13,14,29) 123.172 -DE/DX = 0.0 ! ! A48 A(15,14,29) 115.2195 -DE/DX = 0.0 ! ! A49 A(14,15,16) 112.6119 -DE/DX = 0.0 ! ! A50 A(14,15,19) 109.5244 -DE/DX = 0.0 ! ! A51 A(14,15,28) 109.3183 -DE/DX = 0.0 ! ! A52 A(16,15,19) 109.6896 -DE/DX = 0.0 ! ! A53 A(16,15,28) 109.7923 -DE/DX = 0.0 ! ! A54 A(19,15,28) 105.6678 -DE/DX = 0.0 ! ! A55 A(11,16,15) 111.1143 -DE/DX = 0.0 ! ! A56 A(11,16,20) 109.4679 -DE/DX = 0.0 ! ! A57 A(11,16,27) 110.2098 -DE/DX = 0.0 ! ! A58 A(15,16,20) 109.5876 -DE/DX = 0.0 ! ! A59 A(15,16,27) 109.9609 -DE/DX = 0.0 ! ! A60 A(20,16,27) 106.3846 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -17.1294 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 103.1929 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) -139.9356 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 104.2559 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -135.4218 -DE/DX = 0.0 ! ! D6 D(7,1,2,21) -18.5502 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -139.9901 -DE/DX = 0.0 ! ! D8 D(22,1,2,8) -19.6678 -DE/DX = 0.0 ! ! D9 D(22,1,2,21) 97.2038 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 52.6105 -DE/DX = 0.0 ! ! D11 D(2,1,6,10) 175.3197 -DE/DX = 0.0 ! ! D12 D(2,1,6,23) -68.8331 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -68.5443 -DE/DX = 0.0 ! ! D14 D(7,1,6,10) 54.1649 -DE/DX = 0.0 ! ! D15 D(7,1,6,23) 170.012 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 175.603 -DE/DX = 0.0 ! ! D17 D(22,1,6,10) -61.6878 -DE/DX = 0.0 ! ! D18 D(22,1,6,23) 54.1593 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -42.0913 -DE/DX = 0.0 ! ! D20 D(1,2,3,30) 103.9765 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) -162.2767 -DE/DX = 0.0 ! ! D22 D(8,2,3,30) -16.209 -DE/DX = 0.0 ! ! D23 D(21,2,3,4) 77.9101 -DE/DX = 0.0 ! ! D24 D(21,2,3,30) -136.0222 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 78.5707 -DE/DX = 0.0 ! ! D26 D(2,3,4,13) -83.3518 -DE/DX = 0.0 ! ! D27 D(30,3,4,5) -65.9882 -DE/DX = 0.0 ! ! D28 D(30,3,4,13) 132.0893 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -38.0865 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 81.9001 -DE/DX = 0.0 ! ! D31 D(3,4,5,24) -158.3329 -DE/DX = 0.0 ! ! D32 D(13,4,5,6) 117.5573 -DE/DX = 0.0 ! ! D33 D(13,4,5,9) -122.4561 -DE/DX = 0.0 ! ! D34 D(13,4,5,24) -2.6891 -DE/DX = 0.0 ! ! D35 D(3,4,13,12) 150.0323 -DE/DX = 0.0 ! ! D36 D(3,4,13,14) -22.2426 -DE/DX = 0.0 ! ! D37 D(5,4,13,12) -7.0334 -DE/DX = 0.0 ! ! D38 D(5,4,13,14) -179.3083 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -23.0147 -DE/DX = 0.0 ! ! D40 D(4,5,6,10) -145.5713 -DE/DX = 0.0 ! ! D41 D(4,5,6,23) 98.5751 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) -144.8362 -DE/DX = 0.0 ! ! D43 D(9,5,6,10) 92.6072 -DE/DX = 0.0 ! ! D44 D(9,5,6,23) -23.2464 -DE/DX = 0.0 ! ! D45 D(24,5,6,1) 97.4305 -DE/DX = 0.0 ! ! D46 D(24,5,6,10) -25.1261 -DE/DX = 0.0 ! ! D47 D(24,5,6,23) -140.9797 -DE/DX = 0.0 ! ! D48 D(16,11,12,13) 40.0831 -DE/DX = 0.0 ! ! D49 D(16,11,12,18) 162.1315 -DE/DX = 0.0 ! ! D50 D(16,11,12,25) -81.4641 -DE/DX = 0.0 ! ! D51 D(17,11,12,13) 162.3328 -DE/DX = 0.0 ! ! D52 D(17,11,12,18) -75.6188 -DE/DX = 0.0 ! ! D53 D(17,11,12,25) 40.7857 -DE/DX = 0.0 ! ! D54 D(26,11,12,13) -81.097 -DE/DX = 0.0 ! ! D55 D(26,11,12,18) 40.9514 -DE/DX = 0.0 ! ! D56 D(26,11,12,25) 157.3559 -DE/DX = 0.0 ! ! D57 D(12,11,16,15) -62.7135 -DE/DX = 0.0 ! ! D58 D(12,11,16,20) 58.4625 -DE/DX = 0.0 ! ! D59 D(12,11,16,27) 175.1385 -DE/DX = 0.0 ! ! D60 D(17,11,16,15) 175.1848 -DE/DX = 0.0 ! ! D61 D(17,11,16,20) -63.6392 -DE/DX = 0.0 ! ! D62 D(17,11,16,27) 53.0368 -DE/DX = 0.0 ! ! D63 D(26,11,16,15) 58.5298 -DE/DX = 0.0 ! ! D64 D(26,11,16,20) 179.7057 -DE/DX = 0.0 ! ! D65 D(26,11,16,27) -63.6182 -DE/DX = 0.0 ! ! D66 D(11,12,13,4) -169.8022 -DE/DX = 0.0 ! ! D67 D(11,12,13,14) 1.3476 -DE/DX = 0.0 ! ! D68 D(18,12,13,4) 67.8844 -DE/DX = 0.0 ! ! D69 D(18,12,13,14) -120.9658 -DE/DX = 0.0 ! ! D70 D(25,12,13,4) -47.9174 -DE/DX = 0.0 ! ! D71 D(25,12,13,14) 123.2324 -DE/DX = 0.0 ! ! D72 D(4,13,14,15) 150.2831 -DE/DX = 0.0 ! ! D73 D(4,13,14,29) -42.2073 -DE/DX = 0.0 ! ! D74 D(12,13,14,15) -22.3564 -DE/DX = 0.0 ! ! D75 D(12,13,14,29) 145.1532 -DE/DX = 0.0 ! ! D76 D(13,14,15,16) -0.8569 -DE/DX = 0.0 ! ! D77 D(13,14,15,19) 121.4828 -DE/DX = 0.0 ! ! D78 D(13,14,15,28) -123.1805 -DE/DX = 0.0 ! ! D79 D(29,14,15,16) -169.314 -DE/DX = 0.0 ! ! D80 D(29,14,15,19) -46.9743 -DE/DX = 0.0 ! ! D81 D(29,14,15,28) 68.3625 -DE/DX = 0.0 ! ! D82 D(14,15,16,11) 41.9104 -DE/DX = 0.0 ! ! D83 D(14,15,16,20) -79.1953 -DE/DX = 0.0 ! ! D84 D(14,15,16,27) 164.2028 -DE/DX = 0.0 ! ! D85 D(19,15,16,11) -80.3363 -DE/DX = 0.0 ! ! D86 D(19,15,16,20) 158.558 -DE/DX = 0.0 ! ! D87 D(19,15,16,27) 41.9562 -DE/DX = 0.0 ! ! D88 D(28,15,16,11) 163.9665 -DE/DX = 0.0 ! ! D89 D(28,15,16,20) 42.8608 -DE/DX = 0.0 ! ! D90 D(28,15,16,27) -73.7411 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361833 -0.315401 -1.109589 2 6 0 -1.647360 -1.410380 -0.248054 3 6 0 -1.273671 -0.743838 1.038732 4 6 0 -0.754044 0.574042 0.818023 5 6 0 -1.768475 1.621885 0.554819 6 6 0 -2.856081 0.928891 -0.327826 7 1 0 -1.652871 0.021407 -1.888855 8 1 0 -2.321327 -2.265363 -0.067263 9 1 0 -2.226798 2.016541 1.479493 10 1 0 -3.263136 1.662719 -1.044342 11 6 0 2.801514 0.688677 -0.660150 12 6 0 1.428654 1.317323 -0.365791 13 6 0 0.597427 0.434261 0.506063 14 6 0 1.035288 -0.798941 1.012800 15 6 0 2.143775 -1.546635 0.340384 16 6 0 2.673540 -0.821678 -0.909241 17 1 0 3.262877 1.182140 -1.534109 18 1 0 1.557213 2.306043 0.118244 19 1 0 2.973736 -1.706242 1.060233 20 1 0 1.987289 -0.998514 -1.759781 21 1 0 -0.782615 -1.807658 -0.807996 22 1 0 -3.219480 -0.771024 -1.632839 23 1 0 -3.694150 0.625101 0.326518 24 1 0 -1.324604 2.485639 0.028850 25 1 0 0.888837 1.510985 -1.315599 26 1 0 3.483372 0.866813 0.193568 27 1 0 3.650697 -1.243917 -1.204285 28 1 0 1.787710 -2.560706 0.063858 29 1 0 0.752170 -1.173203 1.992158 30 1 0 -1.876980 -0.968862 1.906099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565788 0.000000 3 C 2.446004 1.496576 0.000000 4 C 2.663040 2.423316 1.433712 0.000000 5 C 2.622099 3.139093 2.464883 1.482000 0.000000 6 C 1.550386 2.634304 2.677597 2.420217 1.562751 7 H 1.106039 2.177676 3.049616 2.905251 2.923429 8 H 2.211433 1.103591 2.153101 3.361893 3.975340 9 H 3.487052 3.881231 2.953373 2.165029 1.104914 10 H 2.174756 3.562126 3.753490 3.308952 2.189291 11 C 5.279235 4.936430 4.641705 3.852288 4.819940 12 C 4.193663 4.112916 3.677448 2.591920 3.340945 13 C 3.453917 3.001742 2.274348 1.394034 2.647701 14 C 4.034696 3.026583 2.309761 2.263786 3.732456 15 C 4.890691 3.838948 3.579261 3.622535 5.038968 16 C 5.064725 4.410659 4.402401 4.084092 5.276928 17 H 5.836112 5.699607 5.559601 4.694461 5.465482 18 H 4.872213 4.920900 4.261804 2.971771 3.423283 19 H 5.925442 4.811826 4.355129 4.376608 5.815534 20 H 4.450197 3.957982 4.304694 4.078346 5.131240 21 H 2.193563 1.104150 2.187065 2.883964 3.819810 22 H 1.103151 2.190426 3.305178 3.727506 3.552081 23 H 2.173020 2.943241 2.870533 2.981343 2.180350 24 H 3.196515 3.919159 3.384076 2.145352 1.104416 25 H 3.734298 4.013268 3.911974 2.851186 3.251472 26 H 6.104283 5.630723 5.092932 4.293175 5.318133 27 H 6.084540 5.386231 5.434207 5.176528 6.377672 28 H 4.861798 3.635965 3.690995 4.105596 5.511947 29 H 4.478132 3.291282 2.279782 2.588462 4.028909 30 H 3.123535 2.210891 1.080252 2.196691 2.923988 6 7 8 9 10 6 C 0.000000 7 H 2.169805 0.000000 8 H 3.249171 2.999058 0.000000 9 H 2.201223 3.956731 4.553689 0.000000 10 H 1.103446 2.449502 4.155901 2.751169 0.000000 11 C 5.672435 4.668673 5.943178 5.623630 6.154375 12 C 4.302473 3.673542 5.194912 4.154071 4.753169 13 C 3.587025 3.312087 4.016939 3.380448 4.337835 14 C 4.463791 4.039650 3.818873 4.334275 5.363585 15 C 5.619012 4.673626 4.540912 5.752886 6.438331 16 C 5.829172 4.515337 5.267053 6.146125 6.436972 17 H 6.241867 5.063370 6.724600 6.317797 6.561987 18 H 4.644641 4.421837 5.997936 4.031817 5.000123 19 H 6.546556 5.752163 5.442569 6.409403 7.394437 20 H 5.405888 3.782547 4.799343 6.110809 5.929669 21 H 3.466774 2.295883 1.767997 4.684311 4.272278 22 H 2.173667 1.774192 2.343236 4.294478 2.504264 23 H 1.105809 3.072319 3.224048 2.327784 1.772479 24 H 2.212713 3.139711 4.855379 1.771545 2.363650 25 H 3.916496 3.001290 5.111194 4.216078 4.163590 26 H 6.361161 5.606442 6.600992 5.965025 6.905162 27 H 6.915738 5.495226 6.164515 7.237279 7.501680 28 H 5.821984 4.724192 4.121723 6.250719 6.676561 29 H 4.777091 4.719489 3.857513 4.394490 5.778016 30 H 3.090393 3.928427 2.402606 3.035951 4.189481 11 12 13 14 15 11 C 0.000000 12 C 1.538372 0.000000 13 C 2.506547 1.493608 0.000000 14 C 2.851548 2.556134 1.403314 0.000000 15 C 2.535806 3.035183 2.518450 1.496641 0.000000 16 C 1.536098 2.533852 2.809041 2.525595 1.538758 17 H 1.104611 2.178903 3.438931 3.920916 3.494614 18 H 2.184045 1.108325 2.138962 3.273157 3.903400 19 H 2.953814 3.682766 3.245874 2.140801 1.110177 20 H 2.172272 2.760142 3.019703 2.938255 2.176147 21 H 4.370301 3.853668 2.942357 2.763617 3.154468 22 H 6.271301 5.250881 4.538325 5.010313 5.767121 23 H 6.570480 5.215513 4.299569 4.986628 6.228804 24 H 4.552872 3.016808 2.851331 4.162416 5.327846 25 H 2.182690 1.109524 2.136049 3.283085 3.696781 26 H 1.107022 2.176628 2.934865 3.072295 2.764201 27 H 2.179935 3.492921 3.881240 3.457432 2.179095 28 H 3.480012 3.918243 3.253021 2.137861 1.109770 29 H 3.834207 3.495751 2.194622 1.085988 2.191888 30 H 5.587609 4.616854 3.170418 3.050928 4.353362 16 17 18 19 20 16 C 0.000000 17 H 2.180152 0.000000 18 H 3.476284 2.627303 0.000000 19 H 2.179770 3.893194 4.358017 0.000000 20 H 1.107082 2.536395 3.825185 3.070250 0.000000 21 H 3.595471 5.082532 4.822369 4.196515 3.038581 22 H 5.937495 6.770934 5.945706 6.817858 5.213282 23 H 6.645882 7.223050 5.517767 7.101704 6.266380 24 H 5.272904 5.018659 2.888791 6.091908 5.129050 25 H 2.965064 2.406647 1.770523 4.510203 2.775153 26 H 2.173250 1.770005 2.405649 2.762507 3.087601 27 H 1.104614 2.478899 4.328277 2.408332 1.770797 28 H 2.180788 4.328800 4.872508 1.769048 2.409551 29 H 3.497620 4.928068 4.032964 2.467381 3.953869 30 H 5.353040 6.548281 5.071007 4.978822 5.326550 21 22 23 24 25 21 H 0.000000 22 H 2.773677 0.000000 23 H 3.960110 2.452255 0.000000 24 H 4.407545 4.117962 3.027367 0.000000 25 H 3.750307 4.710252 4.948243 2.767095 0.000000 26 H 5.133670 7.137682 7.182821 5.075861 3.069879 27 H 4.486547 6.899755 7.731970 6.339072 3.902530 28 H 2.816697 5.581549 6.345797 5.929024 4.391986 29 H 3.255604 5.392249 5.077205 4.642703 4.262018 30 H 3.044261 3.790188 2.887542 3.970235 4.917187 26 27 28 29 30 26 H 0.000000 27 H 2.537158 0.000000 28 H 3.826223 2.610142 0.000000 29 H 3.854356 4.315520 2.591495 0.000000 30 H 5.919109 6.348650 4.399747 2.638483 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.253638 -0.481136 1.261101 2 6 0 1.437794 -1.560912 0.473589 3 6 0 1.209894 -0.991220 -0.891420 4 6 0 0.859957 0.397817 -0.830997 5 6 0 1.991843 1.330144 -0.616698 6 6 0 2.940302 0.601231 0.388937 7 1 0 1.563158 0.022978 1.962833 8 1 0 2.000008 -2.508792 0.415691 9 1 0 2.536787 1.564044 -1.548987 10 1 0 3.410125 1.348603 1.050974 11 6 0 -2.708423 1.117757 0.429351 12 6 0 -1.253422 1.532518 0.150905 13 6 0 -0.510068 0.464366 -0.582129 14 6 0 -1.085157 -0.749597 -0.988155 15 6 0 -2.309973 -1.275636 -0.307682 16 6 0 -2.791556 -0.362024 0.833004 17 1 0 -3.137001 1.754885 1.223425 18 1 0 -1.229834 2.473189 -0.434729 19 1 0 -3.122680 -1.403281 -1.053139 20 1 0 -2.171090 -0.534238 1.733556 21 1 0 0.505364 -1.784101 1.021229 22 1 0 3.020828 -0.984479 1.873480 23 1 0 3.757741 0.126410 -0.184781 24 1 0 1.644126 2.293716 -0.203956 25 1 0 -0.733250 1.754762 1.105406 26 1 0 -3.324233 1.290361 -0.474244 27 1 0 -3.827452 -0.623386 1.113684 28 1 0 -2.102856 -2.292007 0.086885 29 1 0 -0.812929 -1.257592 -1.908591 30 1 0 1.814208 -1.380918 -1.697575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7334576 0.6665222 0.5961135 ********************************************************************** 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 -- -1.09677 -1.06029 -0.97994 -0.96040 -0.93603 Alpha occ. eigenvalues -- -0.87950 -0.80814 -0.78743 -0.74678 -0.72954 Alpha occ. eigenvalues -- -0.65626 -0.62000 -0.60092 -0.58097 -0.56436 Alpha occ. eigenvalues -- -0.55197 -0.52737 -0.52671 -0.50293 -0.49136 Alpha occ. eigenvalues -- -0.48192 -0.46757 -0.46338 -0.46029 -0.44500 Alpha occ. eigenvalues -- -0.43319 -0.42884 -0.41773 -0.41659 -0.40473 Alpha occ. eigenvalues -- -0.39297 -0.32974 -0.27357 Alpha virt. eigenvalues -- 0.00623 0.06469 0.15079 0.15222 0.15412 Alpha virt. eigenvalues -- 0.15827 0.15941 0.16769 0.17401 0.17879 Alpha virt. eigenvalues -- 0.18415 0.18928 0.20483 0.20960 0.21107 Alpha virt. eigenvalues -- 0.21230 0.21326 0.21827 0.22359 0.22493 Alpha virt. eigenvalues -- 0.22643 0.23023 0.23141 0.23684 0.23855 Alpha virt. eigenvalues -- 0.24060 0.24149 0.24201 0.24384 0.24453 Alpha virt. eigenvalues -- 0.24518 0.25103 0.25300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09677 -1.06029 -0.97994 -0.96040 -0.93603 1 1 C 1S 0.22596 -0.24017 -0.28927 -0.15635 -0.20084 2 1PX -0.02443 0.00454 -0.04300 0.04067 0.06524 3 1PY 0.00660 -0.01371 -0.04046 0.08409 0.12088 4 1PZ -0.06428 0.05770 0.02020 0.00568 -0.00674 5 2 C 1S 0.24955 -0.20413 -0.07593 -0.29623 -0.37110 6 1PX -0.00062 -0.03045 -0.06990 -0.00396 -0.01679 7 1PY 0.07648 -0.05906 -0.01768 -0.00459 -0.00349 8 1PZ -0.03819 0.01396 -0.07234 0.00420 -0.01559 9 3 C 1S 0.30412 -0.17939 0.16211 -0.14598 -0.12273 10 1PX -0.02601 -0.04137 -0.09916 -0.00624 -0.02328 11 1PY 0.09177 -0.03802 0.07813 0.08129 0.09531 12 1PZ 0.06979 -0.05617 -0.03426 -0.06781 -0.10103 13 4 C 1S 0.37938 -0.15807 0.26377 0.15767 0.12729 14 1PX -0.02868 -0.11356 -0.18334 0.00610 0.09160 15 1PY -0.06337 0.02076 -0.09177 0.13998 0.09664 16 1PZ 0.04878 -0.02196 -0.01796 0.01875 -0.01755 17 5 C 1S 0.23465 -0.22489 -0.14104 0.28476 0.37254 18 1PX -0.03553 -0.00936 -0.09866 -0.02709 0.02222 19 1PY -0.07633 0.06265 -0.00046 0.00473 -0.00481 20 1PZ 0.02503 -0.02899 -0.06073 0.00249 0.00397 21 6 C 1S 0.21689 -0.25332 -0.33129 0.10214 0.19584 22 1PX -0.06266 0.05248 0.01338 -0.01824 -0.01422 23 1PY -0.02471 0.02298 0.01911 0.07841 0.10591 24 1PZ -0.01590 0.01190 -0.02659 -0.06189 -0.09024 25 7 H 1S 0.09737 -0.09702 -0.12081 -0.06020 -0.08635 26 8 H 1S 0.08614 -0.07814 -0.04349 -0.13451 -0.17211 27 9 H 1S 0.08395 -0.08717 -0.06227 0.12156 0.17249 28 10 H 1S 0.07709 -0.09624 -0.15138 0.05124 0.09565 29 11 C 1S 0.17305 0.33458 -0.26448 0.18696 -0.19520 30 1PX 0.04347 0.04855 0.01880 0.08143 -0.06080 31 1PY -0.03398 -0.06213 0.04304 0.08860 -0.07699 32 1PZ -0.00956 -0.00536 -0.02683 -0.01333 0.00651 33 12 C 1S 0.21100 0.26228 -0.04042 0.37540 -0.27364 34 1PX 0.00971 -0.06684 0.10799 0.00829 0.04042 35 1PY -0.06556 -0.06001 -0.03347 0.00796 -0.01113 36 1PZ -0.02173 -0.00095 -0.05911 -0.00873 -0.01330 37 13 C 1S 0.36349 0.14842 0.34919 0.16522 -0.04461 38 1PX 0.04513 -0.13661 0.09933 0.02350 0.04488 39 1PY -0.06000 0.00329 -0.10940 0.16704 -0.07658 40 1PZ -0.00100 0.03092 -0.07523 0.05575 -0.05689 41 14 C 1S 0.27680 0.19767 0.25832 -0.20614 0.15639 42 1PX 0.04001 -0.08246 0.12813 0.07652 -0.08055 43 1PY 0.07070 0.02884 0.08910 0.09648 -0.05879 44 1PZ 0.04777 0.05765 -0.01758 -0.01898 0.00993 45 15 C 1S 0.18352 0.29850 -0.09045 -0.35214 0.30883 46 1PX 0.03714 0.00804 0.08241 -0.02124 0.00597 47 1PY 0.05040 0.07414 -0.01924 0.01030 -0.01096 48 1PZ 0.00631 0.03109 -0.07294 0.00665 -0.00704 49 16 C 1S 0.17327 0.34086 -0.27874 -0.14035 0.10972 50 1PX 0.03247 0.03575 0.01543 -0.00828 0.00618 51 1PY 0.01643 0.03456 -0.04087 0.11810 -0.11572 52 1PZ -0.03935 -0.06272 0.00894 0.04752 -0.04418 53 17 H 1S 0.06092 0.12682 -0.12176 0.09090 -0.09727 54 18 H 1S 0.07830 0.09443 -0.01550 0.17679 -0.12284 55 19 H 1S 0.06809 0.11994 -0.04532 -0.15353 0.13992 56 20 H 1S 0.07513 0.13960 -0.11471 -0.05478 0.03980 57 21 H 1S 0.10511 -0.06735 -0.01976 -0.13555 -0.16119 58 22 H 1S 0.07984 -0.09224 -0.13397 -0.07557 -0.09934 59 23 H 1S 0.08937 -0.10713 -0.14346 0.03771 0.08317 60 24 H 1S 0.09034 -0.07845 -0.05918 0.14102 0.16105 61 25 H 1S 0.08822 0.09632 -0.02314 0.16905 -0.11882 62 26 H 1S 0.07136 0.13945 -0.11036 0.07268 -0.07775 63 27 H 1S 0.06023 0.13041 -0.12890 -0.06836 0.05571 64 28 H 1S 0.06908 0.10937 -0.03705 -0.16611 0.14250 65 29 H 1S 0.10611 0.05256 0.12555 -0.10257 0.07124 66 30 H 1S 0.09997 -0.06974 0.04673 -0.05964 -0.04353 6 7 8 9 10 O O O O O Eigenvalues -- -0.87950 -0.80814 -0.78743 -0.74678 -0.72954 1 1 C 1S -0.29779 -0.15774 -0.19098 -0.10570 0.27517 2 1PX -0.08248 -0.09864 0.05930 0.10635 -0.00793 3 1PY -0.07078 -0.11622 0.05516 0.12303 0.03345 4 1PZ -0.05524 -0.04026 -0.08971 -0.09337 0.11839 5 2 C 1S 0.11805 0.26868 -0.02001 -0.14872 -0.24011 6 1PX -0.05360 -0.02208 -0.02442 0.00195 0.06549 7 1PY -0.01719 -0.08851 -0.02779 0.05852 0.17202 8 1PZ -0.13692 -0.01554 -0.15601 -0.20030 0.05180 9 3 C 1S 0.32584 0.00718 0.23503 0.31717 0.06753 10 1PX 0.04173 0.07994 0.03232 0.07001 0.00544 11 1PY 0.04408 -0.12274 -0.07118 0.02443 0.19541 12 1PZ 0.00951 0.07880 -0.05566 -0.07175 -0.09739 13 4 C 1S 0.22135 -0.09845 -0.17403 0.02635 0.24648 14 1PX 0.14574 0.14941 0.11619 0.00815 0.11635 15 1PY -0.07024 0.12900 -0.16244 -0.19352 -0.03368 16 1PZ -0.02450 0.02258 -0.06605 -0.00393 -0.03067 17 5 C 1S 0.14420 0.24738 -0.02106 -0.27367 -0.04458 18 1PX -0.08015 -0.01805 0.16089 0.05928 -0.18697 19 1PY -0.03687 0.07410 -0.02525 -0.14033 -0.10112 20 1PZ -0.08236 -0.04985 0.02517 0.06613 -0.06740 21 6 C 1S -0.25163 -0.17013 0.20066 0.22265 -0.20839 22 1PX -0.04741 -0.05616 0.08133 0.10688 -0.13048 23 1PY 0.04846 0.07603 0.04385 -0.05587 -0.13283 24 1PZ -0.12280 -0.11867 -0.06096 0.03524 0.09471 25 7 H 1S -0.14429 -0.07871 -0.12896 -0.08958 0.18028 26 8 H 1S 0.05042 0.15907 0.00228 -0.09032 -0.17983 27 9 H 1S 0.07575 0.13822 0.02194 -0.15714 -0.05576 28 10 H 1S -0.14879 -0.10253 0.10745 0.11885 -0.14968 29 11 C 1S 0.19331 -0.15403 0.28566 -0.21272 0.15319 30 1PX -0.09909 0.13301 -0.02554 0.12227 -0.04097 31 1PY -0.06639 0.09796 0.13746 -0.00679 0.14332 32 1PZ 0.06252 -0.06344 -0.04132 0.00091 -0.04029 33 12 C 1S -0.17259 0.28475 -0.02220 0.23038 0.01879 34 1PX -0.08093 0.05810 -0.20955 0.11108 -0.09538 35 1PY 0.02771 0.08145 0.04041 0.06786 0.11613 36 1PZ 0.05775 0.00092 0.04188 0.01771 0.04654 37 13 C 1S -0.21018 -0.11967 -0.18800 -0.03427 -0.18297 38 1PX 0.14232 -0.09978 -0.14596 0.02463 0.13961 39 1PY 0.00673 0.16629 -0.15352 0.13901 0.05148 40 1PZ -0.01210 0.10477 -0.06060 0.09581 -0.01818 41 14 C 1S -0.27050 -0.03570 0.26865 -0.23145 -0.07501 42 1PX 0.04691 -0.16762 -0.01902 -0.01988 -0.09169 43 1PY -0.04310 -0.12944 -0.08269 -0.03987 -0.15555 44 1PZ -0.01381 0.03648 -0.07971 0.04931 -0.04238 45 15 C 1S -0.09794 0.27352 -0.03034 0.12193 0.19519 46 1PX -0.10602 0.01660 0.12880 -0.10065 -0.03947 47 1PY 0.01476 -0.09429 -0.00236 -0.06673 -0.11990 48 1PZ 0.10940 -0.07168 -0.17613 0.09519 -0.10805 49 16 C 1S 0.27603 -0.21008 -0.27016 0.06985 -0.19510 50 1PX -0.05979 0.06364 0.01704 0.01932 -0.01395 51 1PY 0.05721 -0.11742 0.15163 -0.15533 0.01063 52 1PZ 0.05089 -0.08533 -0.06367 0.01128 -0.10589 53 17 H 1S 0.11256 -0.09319 0.16393 -0.12726 0.11264 54 18 H 1S -0.08038 0.16794 -0.00531 0.13205 0.05205 55 19 H 1S -0.04113 0.14759 0.00082 0.06443 0.15817 56 20 H 1S 0.12280 -0.10083 -0.16084 0.05842 -0.14585 57 21 H 1S 0.03913 0.13846 -0.03951 -0.13299 -0.14833 58 22 H 1S -0.16687 -0.09350 -0.10692 -0.06926 0.15312 59 23 H 1S -0.10822 -0.08276 0.13461 0.15235 -0.14906 60 24 H 1S 0.04083 0.14482 -0.04758 -0.18787 -0.05363 61 25 H 1S -0.06658 0.15212 -0.04270 0.14807 0.02102 62 26 H 1S 0.08274 -0.07149 0.16873 -0.13690 0.11836 63 27 H 1S 0.15555 -0.12592 -0.16202 0.04477 -0.09896 64 28 H 1S -0.03926 0.15976 -0.03519 0.09864 0.12522 65 29 H 1S -0.09763 -0.02172 0.18941 -0.11744 0.01455 66 30 H 1S 0.15316 0.02245 0.16161 0.20110 0.03260 11 12 13 14 15 O O O O O Eigenvalues -- -0.65626 -0.62000 -0.60092 -0.58097 -0.56436 1 1 C 1S -0.17017 -0.06560 -0.02978 0.01649 0.00396 2 1PX -0.00092 -0.06078 -0.20621 -0.17862 0.17653 3 1PY 0.00624 0.05024 0.12521 0.24637 -0.09758 4 1PZ -0.12004 0.00524 -0.12398 0.18269 0.17860 5 2 C 1S 0.14825 0.05219 0.00715 -0.04398 -0.03990 6 1PX -0.08376 -0.15009 -0.15145 -0.21593 0.04015 7 1PY -0.08707 -0.02882 0.21155 0.07068 -0.16944 8 1PZ 0.04189 0.08457 0.01862 -0.12974 0.00276 9 3 C 1S -0.17493 -0.11157 -0.05282 0.19074 0.05407 10 1PX -0.08842 -0.17436 -0.05325 -0.03412 -0.00047 11 1PY 0.05433 0.06176 0.16169 -0.16442 -0.05444 12 1PZ 0.17323 0.08529 0.22450 -0.00010 -0.14914 13 4 C 1S 0.16507 0.07068 0.01562 -0.15811 0.03245 14 1PX -0.20651 -0.07880 0.17241 -0.14496 -0.14154 15 1PY 0.05702 -0.01656 -0.10183 -0.07937 -0.00412 16 1PZ 0.09438 0.03444 0.15465 0.06898 -0.05896 17 5 C 1S -0.12804 -0.04666 -0.01348 0.03696 0.01171 18 1PX -0.02983 -0.02273 -0.00470 0.02679 0.01873 19 1PY -0.07516 0.00275 -0.18223 0.31537 0.17567 20 1PZ 0.10320 0.08977 0.13532 0.24199 -0.12658 21 6 C 1S 0.16977 0.06612 0.02755 -0.02572 -0.03891 22 1PX 0.11211 0.02636 -0.18072 -0.14116 0.18960 23 1PY 0.03757 0.08214 0.00666 0.30866 0.04361 24 1PZ -0.00389 0.04111 -0.05298 0.25485 0.06425 25 7 H 1S -0.12391 0.01525 0.05809 0.23992 -0.02424 26 8 H 1S 0.08749 -0.01311 -0.17330 -0.13255 0.09804 27 9 H 1S -0.13452 -0.07956 -0.11170 -0.06582 0.11350 28 10 H 1S 0.12462 0.09204 -0.05784 0.19760 0.08546 29 11 C 1S 0.15568 -0.03189 0.02983 0.01627 0.09491 30 1PX -0.16997 -0.00151 0.17039 -0.06786 0.09472 31 1PY 0.08977 0.14307 -0.05245 0.01598 0.10844 32 1PZ -0.09446 0.25112 0.05687 -0.05255 0.19860 33 12 C 1S -0.12898 0.07487 -0.01479 -0.02649 -0.07081 34 1PX -0.01632 0.03762 -0.08394 0.02740 -0.06575 35 1PY -0.02758 0.27158 -0.16725 -0.01463 -0.14092 36 1PZ -0.07909 0.23593 0.15473 -0.02981 0.20334 37 13 C 1S 0.12885 -0.17750 -0.06708 0.03983 0.06514 38 1PX 0.23436 0.23948 -0.09446 0.00851 0.11055 39 1PY 0.06913 -0.04621 -0.12285 -0.01295 -0.07732 40 1PZ -0.00827 -0.03768 0.17351 0.03785 0.04884 41 14 C 1S -0.22421 0.12089 0.00761 -0.07258 -0.11187 42 1PX -0.01737 0.10571 -0.08762 0.06829 0.03549 43 1PY 0.02864 -0.26270 0.01650 0.02696 0.01706 44 1PZ 0.07623 -0.19675 0.24595 0.03997 0.22489 45 15 C 1S 0.16843 -0.05305 0.01989 0.02087 0.09542 46 1PX -0.15872 0.08915 0.20990 -0.08578 0.16045 47 1PY -0.12161 -0.19499 0.08691 -0.04226 -0.18813 48 1PZ -0.03496 -0.01861 0.07067 0.02875 0.17239 49 16 C 1S -0.15459 0.04894 -0.03838 -0.02433 -0.09575 50 1PX -0.07826 -0.04778 0.26625 -0.06213 0.29327 51 1PY 0.00356 -0.03332 0.06670 -0.02538 0.01000 52 1PZ -0.17339 0.27404 -0.01570 -0.06062 0.07650 53 17 H 1S 0.10509 0.15973 -0.02351 0.00628 0.16467 54 18 H 1S -0.04973 0.10623 -0.15875 -0.00830 -0.19120 55 19 H 1S 0.17654 -0.04315 -0.13390 0.04374 -0.10106 56 20 H 1S -0.18800 0.15886 0.06736 -0.06402 0.10994 57 21 H 1S 0.13396 0.14113 0.07043 0.05121 -0.00705 58 22 H 1S -0.12416 -0.07267 -0.19753 -0.08656 0.18924 59 23 H 1S 0.11912 0.00318 -0.06460 -0.26193 0.04501 60 24 H 1S -0.07359 0.01022 -0.08238 0.26143 0.07338 61 25 H 1S -0.11330 0.21793 0.03303 -0.01668 0.04462 62 26 H 1S 0.19061 -0.13251 -0.08818 0.06360 -0.09329 63 27 H 1S -0.05422 0.10486 -0.20064 0.02167 -0.22812 64 28 H 1S 0.12411 0.10185 -0.00142 0.03322 0.22835 65 29 H 1S -0.17175 0.25938 -0.16018 -0.04878 -0.18129 66 30 H 1S -0.21098 -0.17408 -0.19900 0.12531 0.11938 16 17 18 19 20 O O O O O Eigenvalues -- -0.55197 -0.52737 -0.52671 -0.50293 -0.49136 1 1 C 1S 0.01334 0.05230 -0.07234 -0.01043 -0.02238 2 1PX -0.13932 -0.09027 -0.01098 -0.21474 -0.08341 3 1PY -0.07510 -0.09362 0.00776 0.13399 0.05867 4 1PZ 0.14198 -0.04312 0.25596 0.12343 0.00293 5 2 C 1S -0.00706 -0.01728 0.01087 -0.01913 0.00008 6 1PX -0.19849 0.02894 -0.19759 -0.18458 0.16929 7 1PY 0.09158 0.21687 -0.20631 -0.04693 -0.26137 8 1PZ 0.19793 -0.02233 0.18187 0.14218 0.15875 9 3 C 1S 0.00576 0.03169 0.01011 0.00823 -0.08719 10 1PX -0.16258 -0.00396 -0.07889 0.08775 0.09862 11 1PY 0.19058 -0.00139 0.12742 -0.08078 0.05935 12 1PZ -0.01910 0.08599 -0.15690 -0.19956 -0.23965 13 4 C 1S -0.04513 -0.14391 0.14843 -0.01005 0.01341 14 1PX 0.00357 -0.10603 0.06328 0.06245 0.12720 15 1PY -0.26067 -0.13341 -0.04549 0.11987 0.00898 16 1PZ -0.14427 0.04834 -0.10277 -0.04851 -0.05591 17 5 C 1S 0.02058 0.02731 -0.04876 -0.01979 0.03030 18 1PX 0.30390 0.26443 -0.04280 0.07809 0.01031 19 1PY 0.01790 0.09761 -0.06103 -0.24571 -0.24606 20 1PZ -0.21977 -0.10606 -0.09229 -0.11093 0.20611 21 6 C 1S -0.02390 -0.03825 0.01159 0.03235 0.04892 22 1PX 0.11964 0.02119 0.18716 -0.00570 -0.25865 23 1PY 0.06954 -0.06603 0.17772 0.02242 0.14784 24 1PZ -0.15347 -0.19209 0.08961 -0.11030 -0.02867 25 7 H 1S 0.10293 0.01865 0.08997 0.19507 0.04720 26 8 H 1S -0.13737 -0.13241 0.05629 -0.05420 0.22786 27 9 H 1S 0.24621 0.18715 0.00673 0.05026 -0.14961 28 10 H 1S -0.00835 -0.12976 0.19098 -0.02424 0.00506 29 11 C 1S -0.03058 -0.00121 -0.00433 0.02952 -0.01791 30 1PX 0.05746 -0.06416 0.14796 -0.12235 0.12933 31 1PY 0.13896 -0.03825 -0.27268 -0.02452 0.19942 32 1PZ -0.17976 0.27287 -0.00562 0.05451 0.14887 33 12 C 1S 0.05588 0.00076 0.04501 -0.01766 0.00977 34 1PX -0.17431 0.20508 0.01499 0.14655 -0.14097 35 1PY 0.16939 -0.15083 -0.06716 -0.25350 -0.01510 36 1PZ -0.11034 0.28401 0.17949 -0.23039 0.12641 37 13 C 1S -0.03744 0.10259 -0.11782 0.13454 0.05527 38 1PX -0.07601 -0.00964 0.06220 -0.10688 -0.14880 39 1PY -0.15840 -0.04734 0.05613 0.27739 -0.19673 40 1PZ -0.11506 0.10694 0.02546 0.09153 -0.12129 41 14 C 1S -0.05907 -0.04323 -0.02804 -0.02404 0.00377 42 1PX 0.15158 0.04254 -0.10676 -0.05551 0.10759 43 1PY 0.14310 0.08026 -0.08133 -0.10995 0.29333 44 1PZ 0.05195 -0.00127 -0.07083 -0.05900 -0.01219 45 15 C 1S 0.00768 0.02285 0.00325 -0.03064 0.01169 46 1PX -0.09491 -0.22819 -0.11436 0.13460 -0.24259 47 1PY -0.05028 -0.06066 0.27348 -0.26845 -0.04562 48 1PZ 0.20482 -0.22367 -0.17960 -0.08106 -0.00120 49 16 C 1S 0.00375 -0.05479 0.04891 -0.04112 -0.04233 50 1PX -0.00861 -0.21864 0.04836 -0.04698 -0.07509 51 1PY -0.21168 0.12752 0.19152 0.11403 -0.14765 52 1PZ -0.03486 -0.03452 -0.21596 0.22617 0.03141 53 17 H 1S -0.06618 0.14500 -0.16149 0.06944 0.12188 54 18 H 1S 0.16496 -0.19741 -0.08691 -0.07765 -0.05904 55 19 H 1S -0.03842 0.24221 0.12343 -0.02462 0.14222 56 20 H 1S 0.00193 -0.14421 -0.09914 0.08302 -0.01744 57 21 H 1S 0.16810 -0.06902 0.21065 0.16925 -0.01151 58 22 H 1S 0.01700 -0.00617 0.05911 -0.11258 -0.07394 59 23 H 1S 0.08385 0.08478 0.01649 0.05108 -0.15195 60 24 H 1S -0.10226 -0.01124 -0.07477 -0.21729 -0.09270 61 25 H 1S -0.07304 0.21820 0.12529 -0.13982 0.03536 62 26 H 1S 0.07885 -0.13531 -0.08465 0.02792 -0.12766 63 27 H 1S 0.03644 0.09420 -0.08126 0.03494 0.06481 64 28 H 1S 0.07700 -0.03900 -0.23736 0.16702 0.00223 65 29 H 1S -0.07992 -0.04253 0.04078 0.06075 -0.06885 66 30 H 1S -0.09733 -0.02768 0.02637 0.17575 0.10494 21 22 23 24 25 O O O O O Eigenvalues -- -0.48192 -0.46757 -0.46338 -0.46029 -0.44500 1 1 C 1S 0.02437 0.00837 -0.00302 0.04695 0.00996 2 1PX -0.00886 -0.13099 0.20080 -0.23284 -0.02052 3 1PY -0.01942 -0.28591 0.21007 0.23491 0.16723 4 1PZ -0.10905 0.00831 0.03422 -0.11577 0.07698 5 2 C 1S 0.02374 -0.03021 -0.02638 0.00156 0.01260 6 1PX 0.04468 0.25326 -0.18139 -0.02068 0.26024 7 1PY 0.09971 0.02347 -0.16655 0.00921 -0.17478 8 1PZ -0.03683 0.21837 -0.11631 0.01868 -0.28135 9 3 C 1S -0.00661 -0.01546 -0.02151 -0.05344 -0.03734 10 1PX -0.05345 0.02172 -0.07886 0.08720 -0.06049 11 1PY -0.01037 0.10533 -0.10602 -0.26254 0.02606 12 1PZ 0.07362 -0.20157 0.04911 -0.14207 0.20961 13 4 C 1S -0.01124 -0.02901 -0.03118 -0.03706 0.02379 14 1PX -0.08759 -0.11413 0.12203 -0.23775 -0.07939 15 1PY -0.00812 -0.14456 0.09431 0.22227 -0.08561 16 1PZ -0.02185 0.07619 0.03254 -0.04685 -0.00699 17 5 C 1S 0.00525 0.00417 0.04030 -0.01692 0.00393 18 1PX 0.01702 0.19339 -0.09458 0.04780 0.32600 19 1PY 0.09593 -0.00308 -0.09699 -0.00546 -0.16919 20 1PZ 0.02354 0.32908 -0.10879 -0.09131 -0.23075 21 6 C 1S 0.00334 0.01046 0.00510 0.04845 -0.00863 22 1PX -0.02752 -0.08611 -0.07801 -0.05136 -0.19892 23 1PY -0.03443 0.19950 -0.20305 -0.22966 0.19843 24 1PZ 0.01534 -0.28319 0.06468 -0.10665 0.12722 25 7 H 1S -0.04435 -0.02567 -0.00493 0.16630 0.10839 26 8 H 1S -0.03510 0.06039 0.02968 -0.01499 0.24468 27 9 H 1S 0.00855 -0.13786 0.04094 0.07164 0.25411 28 10 H 1S -0.01797 -0.04982 -0.10294 -0.16563 0.09559 29 11 C 1S 0.07439 0.03099 0.02066 0.01914 0.00906 30 1PX 0.39663 -0.08988 0.02403 -0.03212 -0.04829 31 1PY -0.10793 -0.15613 -0.02231 -0.00497 -0.11031 32 1PZ -0.07999 -0.21015 -0.23079 0.03911 -0.01778 33 12 C 1S 0.04145 0.00953 0.04686 -0.05903 0.00315 34 1PX -0.31750 0.12728 0.02894 0.01718 0.06162 35 1PY -0.25445 -0.04198 -0.19125 0.18420 0.06167 36 1PZ -0.06757 0.09800 0.27499 0.12156 -0.02554 37 13 C 1S 0.00668 -0.02149 -0.02209 0.00573 0.00891 38 1PX 0.02408 0.13615 -0.06400 0.23039 0.10264 39 1PY 0.11361 0.05107 -0.09100 -0.01319 0.03999 40 1PZ -0.07383 0.11033 0.12485 -0.16356 -0.00519 41 14 C 1S -0.10367 -0.01084 0.03920 -0.01444 -0.01726 42 1PX 0.17130 0.07492 0.24050 0.04345 -0.01055 43 1PY -0.04971 -0.17991 -0.03651 0.01366 -0.07289 44 1PZ -0.35377 -0.07089 -0.05802 -0.09685 -0.01668 45 15 C 1S -0.03744 -0.01423 -0.05301 0.05106 0.00946 46 1PX -0.29020 0.10580 -0.02729 -0.09112 0.05080 47 1PY -0.22374 -0.06704 -0.15272 0.20440 -0.02504 48 1PZ -0.03312 0.18613 0.27077 0.17448 0.00255 49 16 C 1S 0.01226 0.02314 -0.01448 0.03977 0.01913 50 1PX 0.19415 0.02738 -0.21342 0.26695 0.06584 51 1PY 0.08124 0.04693 -0.10747 -0.05562 0.09785 52 1PZ 0.08722 -0.13475 -0.17507 -0.21939 -0.01598 53 17 H 1S -0.17287 -0.14540 -0.13721 0.04106 -0.04204 54 18 H 1S -0.11894 -0.05952 -0.21234 0.04038 0.05217 55 19 H 1S 0.17709 -0.15598 -0.13819 -0.02989 -0.02364 56 20 H 1S 0.12987 -0.06287 -0.19021 0.00708 0.01484 57 21 H 1S -0.04936 -0.09580 0.08902 0.02183 -0.24887 58 22 H 1S -0.03181 0.04042 0.04798 -0.23955 -0.03197 59 23 H 1S -0.00947 0.00485 -0.00145 0.12079 -0.24053 60 24 H 1S 0.06053 0.05071 -0.05394 -0.05028 -0.26494 61 25 H 1S -0.17098 0.10868 0.18617 0.08509 0.01191 62 26 H 1S -0.08779 0.16400 0.13813 -0.00033 0.02398 63 27 H 1S -0.13131 -0.04430 0.13545 -0.21254 -0.06225 64 28 H 1S 0.08749 0.10492 0.15381 -0.08213 0.02855 65 29 H 1S 0.21649 0.12420 0.12753 0.06162 0.01600 66 30 H 1S -0.06432 0.08853 -0.04281 0.16742 -0.18496 26 27 28 29 30 O O O O O Eigenvalues -- -0.43319 -0.42884 -0.41773 -0.41659 -0.40473 1 1 C 1S -0.00679 0.03826 0.02108 -0.00775 -0.02898 2 1PX 0.32039 0.10480 0.13182 0.15191 -0.10249 3 1PY 0.07128 0.13053 0.10187 -0.15726 -0.03655 4 1PZ 0.25441 -0.32163 -0.19704 -0.04161 0.11989 5 2 C 1S -0.07954 0.01331 -0.00232 0.02672 0.00651 6 1PX -0.27309 -0.02748 -0.04469 -0.09633 0.03714 7 1PY -0.21548 -0.07289 -0.09164 0.12959 0.03927 8 1PZ -0.14031 0.22244 0.14995 0.02382 -0.08970 9 3 C 1S 0.04344 -0.01894 -0.00132 0.02403 -0.01265 10 1PX -0.11175 -0.06267 -0.03916 -0.02455 0.05468 11 1PY -0.08163 0.15669 0.14266 0.03225 -0.04718 12 1PZ 0.05406 -0.19098 -0.12722 0.06397 0.09098 13 4 C 1S -0.05378 -0.03483 -0.02353 -0.04410 -0.01903 14 1PX -0.07416 -0.00304 -0.03816 0.17309 0.18314 15 1PY -0.06903 -0.15841 -0.16747 -0.00068 0.09471 16 1PZ 0.11046 -0.15430 -0.03644 -0.04421 -0.00518 17 5 C 1S 0.07793 -0.00659 -0.00740 0.01837 0.00569 18 1PX 0.17119 0.02942 0.10769 -0.00591 -0.19503 19 1PY -0.09667 0.16128 0.11780 -0.11111 -0.06643 20 1PZ 0.26943 -0.03517 -0.04589 -0.01299 -0.00084 21 6 C 1S 0.01153 0.04454 0.02548 -0.00549 -0.02729 22 1PX -0.24742 -0.19131 -0.16563 -0.05524 0.17838 23 1PY -0.11515 -0.18938 -0.12510 0.14350 0.03749 24 1PZ -0.32020 0.20701 0.14398 0.11075 -0.04000 25 7 H 1S -0.00902 -0.14969 -0.11676 -0.16595 0.08955 26 8 H 1S -0.00069 0.03663 0.03862 -0.12156 -0.00504 27 9 H 1S -0.08775 0.05917 0.09268 -0.00577 -0.08986 28 10 H 1S -0.30488 -0.04574 -0.04392 0.11491 0.05179 29 11 C 1S 0.00065 0.01845 -0.03379 -0.00517 -0.00706 30 1PX -0.01789 -0.03370 -0.18649 -0.23849 -0.21261 31 1PY -0.07875 -0.32457 0.18070 0.05345 -0.23287 32 1PZ 0.07096 0.14781 -0.28173 0.22815 -0.16034 33 12 C 1S -0.01577 0.01497 -0.01844 -0.02368 -0.03531 34 1PX -0.00130 0.07084 0.16740 0.27762 0.18842 35 1PY 0.12119 0.14364 -0.10038 -0.05368 0.20248 36 1PZ -0.13153 -0.10156 0.12201 -0.11279 0.11396 37 13 C 1S 0.00509 -0.01789 0.00761 0.02909 -0.01598 38 1PX 0.06229 -0.06913 0.00601 -0.19101 -0.14560 39 1PY -0.02262 -0.04201 0.04384 0.15186 -0.22492 40 1PZ 0.01843 -0.08666 0.09417 -0.00335 -0.10442 41 14 C 1S -0.03771 -0.03523 -0.02815 -0.00628 0.01657 42 1PX 0.02885 0.05038 -0.07853 0.12461 0.15615 43 1PY -0.01399 0.05318 -0.02387 0.04659 0.26269 44 1PZ 0.03982 0.07685 -0.01370 -0.24783 0.00030 45 15 C 1S 0.01069 0.00846 -0.01535 0.02421 -0.03611 46 1PX -0.07007 0.07927 -0.07949 -0.19495 -0.14264 47 1PY 0.01851 -0.20198 0.10215 0.08735 -0.25167 48 1PZ -0.09924 0.03013 -0.20023 0.27812 -0.08345 49 16 C 1S 0.01470 0.01482 -0.03015 0.01221 -0.01045 50 1PX 0.11364 -0.06004 0.20171 0.24657 0.19390 51 1PY 0.11294 0.34108 -0.18318 -0.09368 0.22650 52 1PZ 0.02752 -0.10260 0.27945 -0.22373 0.15808 53 17 H 1S 0.00986 -0.04742 -0.03975 0.24222 -0.14898 54 18 H 1S 0.13053 0.15453 -0.13056 0.00255 0.08196 55 19 H 1S 0.10009 -0.04350 0.14790 -0.03080 0.14382 56 20 H 1S 0.06343 -0.13079 0.29544 -0.01644 0.17083 57 21 H 1S 0.11819 0.12716 0.10457 0.06426 -0.06256 58 22 H 1S 0.27049 -0.11668 -0.04253 0.12485 -0.00649 59 23 H 1S 0.03202 -0.11161 -0.10405 -0.13967 0.09933 60 24 H 1S 0.01327 0.09552 0.04077 -0.06928 0.01261 61 25 H 1S -0.08074 -0.01561 0.12857 0.00240 0.17732 62 26 H 1S -0.04603 -0.11574 0.28647 -0.04196 0.18166 63 27 H 1S -0.09635 -0.03519 -0.07921 -0.22054 -0.17610 64 28 H 1S -0.04402 0.17965 -0.15625 0.00128 0.12982 65 29 H 1S -0.03510 -0.07904 -0.01015 0.18428 -0.06466 66 30 H 1S -0.03024 0.02704 0.01738 -0.04746 -0.02823 31 32 33 34 35 O O O V V Eigenvalues -- -0.39297 -0.32974 -0.27357 0.00623 0.06469 1 1 C 1S -0.02627 -0.00378 -0.06035 -0.03748 0.01655 2 1PX -0.16569 -0.02856 0.08468 0.05489 0.00785 3 1PY 0.22713 -0.01281 0.08405 0.07406 0.01047 4 1PZ 0.13172 -0.04849 0.08035 0.05833 -0.01498 5 2 C 1S -0.02602 -0.04583 -0.01771 0.05000 0.05727 6 1PX 0.15251 0.07283 -0.08936 -0.02840 -0.03101 7 1PY -0.25364 -0.03527 -0.05142 0.04591 0.03718 8 1PZ -0.07636 0.13348 0.03902 -0.08311 -0.12109 9 3 C 1S 0.02528 -0.04376 -0.09138 -0.13879 -0.07297 10 1PX -0.10677 0.04198 0.58735 0.57362 0.07739 11 1PY 0.27967 -0.03886 0.25027 0.23074 -0.01224 12 1PZ 0.05282 -0.11010 0.12259 0.16975 -0.01581 13 4 C 1S 0.00708 -0.05817 -0.00188 0.02322 0.09675 14 1PX 0.13279 0.08289 -0.00843 -0.00729 -0.08131 15 1PY -0.26197 0.01382 -0.12310 0.05977 0.05820 16 1PZ -0.01839 0.41050 0.45858 -0.41576 -0.48523 17 5 C 1S -0.03542 0.01080 -0.03983 -0.05302 -0.03383 18 1PX -0.11674 -0.05636 0.08765 0.07227 0.00792 19 1PY 0.23799 -0.03259 0.08191 0.06899 0.04550 20 1PZ 0.06209 -0.13271 -0.03930 0.03795 -0.01345 21 6 C 1S -0.02764 -0.02704 -0.04789 0.00781 0.04054 22 1PX 0.18218 0.07473 0.04522 -0.03308 -0.05795 23 1PY -0.20935 -0.02169 -0.03151 0.03354 0.05461 24 1PZ -0.09709 0.10058 0.05797 -0.04047 -0.07046 25 7 H 1S 0.23562 -0.01588 -0.00038 0.01218 0.00863 26 8 H 1S 0.24740 0.03138 -0.01287 -0.03717 -0.02506 27 9 H 1S -0.07233 0.08872 0.08547 -0.06795 -0.07278 28 10 H 1S -0.12218 0.05777 0.00386 -0.01746 -0.01349 29 11 C 1S -0.01019 -0.00266 0.00968 0.00525 -0.01195 30 1PX -0.08796 -0.00339 0.02224 0.00500 -0.02519 31 1PY 0.05492 -0.00246 -0.01746 0.00342 -0.00756 32 1PZ 0.10939 0.04004 -0.00249 -0.00276 0.00544 33 12 C 1S 0.01358 0.00169 -0.03331 0.02425 0.00884 34 1PX 0.11376 -0.03831 -0.04705 0.02520 -0.00466 35 1PY -0.10845 0.06802 0.06979 -0.04160 -0.00626 36 1PZ -0.13111 -0.17425 0.04256 -0.02006 -0.00981 37 13 C 1S -0.02631 -0.00202 0.05574 0.03278 -0.03080 38 1PX -0.16576 0.11164 0.07750 0.02080 0.11749 39 1PY 0.09774 -0.25973 -0.03321 0.00955 -0.30222 40 1PZ 0.09629 0.52670 -0.03880 -0.07841 0.59825 41 14 C 1S -0.01092 0.05393 0.00838 0.06458 -0.02609 42 1PX 0.01941 0.34536 -0.24692 0.34768 -0.28876 43 1PY -0.03666 -0.20286 0.22256 -0.31658 0.21611 44 1PZ -0.09121 0.18254 -0.29976 0.28533 -0.23148 45 15 C 1S 0.00598 -0.03406 -0.00877 -0.01730 -0.02683 46 1PX -0.05336 -0.17800 0.03699 -0.03926 -0.04387 47 1PY 0.04063 0.01798 -0.04978 0.00642 -0.02325 48 1PZ 0.09355 -0.02615 0.06471 -0.00962 0.03078 49 16 C 1S -0.00051 0.01383 0.00545 0.00744 -0.01137 50 1PX 0.05412 0.04708 -0.00675 0.00735 -0.00617 51 1PY -0.06365 0.01477 0.01091 -0.01152 0.00573 52 1PZ -0.06785 -0.02346 -0.01468 -0.01612 0.00997 53 17 H 1S 0.12203 0.02404 -0.01582 0.00227 0.00454 54 18 H 1S -0.00723 0.14999 0.01303 -0.01134 0.10794 55 19 H 1S -0.02170 0.12432 -0.08232 0.07837 -0.06029 56 20 H 1S -0.01510 0.01712 -0.01619 0.00445 -0.00334 57 21 H 1S -0.11528 -0.00444 0.10638 0.07568 0.01666 58 22 H 1S -0.14112 -0.04137 0.02961 0.02101 0.01525 59 23 H 1S 0.22263 -0.00515 -0.00775 -0.00930 -0.00389 60 24 H 1S 0.21532 -0.05429 0.00445 0.04270 0.02716 61 25 H 1S -0.05485 -0.15236 0.00829 0.00743 -0.09244 62 26 H 1S -0.03519 -0.03513 -0.00594 0.00252 -0.00233 63 27 H 1S -0.04746 -0.04245 0.00216 -0.00509 -0.00096 64 28 H 1S -0.01136 -0.08329 0.08451 -0.08258 0.06576 65 29 H 1S 0.08015 0.08395 0.06192 0.02770 0.07402 66 30 H 1S -0.15783 0.09867 0.10289 -0.00043 -0.03345 36 37 38 39 40 V V V V V Eigenvalues -- 0.15079 0.15222 0.15412 0.15827 0.15941 1 1 C 1S -0.03386 0.06444 -0.08992 0.04545 -0.25192 2 1PX 0.03253 0.06721 0.18694 0.31033 0.07539 3 1PY 0.00333 0.12113 0.20003 0.47869 0.11323 4 1PZ 0.08149 -0.12106 0.17898 -0.10853 0.40660 5 2 C 1S 0.03540 0.01720 0.12413 0.10035 0.07142 6 1PX 0.05117 -0.01428 0.17908 0.16629 0.23893 7 1PY 0.04272 0.04837 0.21444 0.24014 0.17009 8 1PZ 0.05032 -0.07360 0.18888 0.13799 0.40215 9 3 C 1S -0.00360 0.02845 0.03923 0.04083 0.11812 10 1PX 0.00190 -0.06096 -0.06013 -0.08760 0.02534 11 1PY -0.07204 0.15637 -0.05013 0.05853 -0.13288 12 1PZ 0.00950 -0.07522 0.03772 -0.02624 0.22935 13 4 C 1S -0.03018 0.04505 0.13154 -0.01989 -0.11344 14 1PX 0.19804 -0.01973 0.04346 0.02290 -0.16301 15 1PY -0.00559 0.17537 0.14315 0.10759 -0.16762 16 1PZ -0.08720 0.06447 -0.03926 0.06003 -0.06659 17 5 C 1S 0.08264 -0.07027 0.12542 -0.06129 0.00555 18 1PX 0.22465 0.03048 0.35972 -0.07438 -0.29545 19 1PY -0.09780 0.13005 -0.10540 0.13350 -0.05890 20 1PZ 0.17051 -0.02957 0.30500 -0.12586 -0.15625 21 6 C 1S -0.08547 -0.03323 -0.15539 -0.08328 0.19317 22 1PX 0.16958 0.03923 0.31238 0.11473 -0.28910 23 1PY -0.14454 0.15799 -0.13109 0.38308 -0.04487 24 1PZ 0.19264 -0.13885 0.25821 -0.31495 0.01687 25 7 H 1S 0.00028 0.01983 -0.01516 0.00957 -0.10966 26 8 H 1S -0.02000 0.05128 0.01408 0.07622 -0.01552 27 9 H 1S -0.02154 -0.02027 0.00736 -0.07879 0.03904 28 10 H 1S -0.04066 -0.02488 -0.13347 -0.09088 -0.02097 29 11 C 1S 0.03242 -0.11625 -0.01821 0.04710 -0.04399 30 1PX 0.36195 -0.11332 -0.20727 0.12794 -0.01956 31 1PY 0.36784 0.23039 -0.19905 0.00387 0.09998 32 1PZ -0.13630 -0.00581 0.08372 -0.03673 -0.01543 33 12 C 1S -0.11322 -0.02915 0.06705 -0.04618 0.01815 34 1PX 0.36800 -0.18511 -0.21605 0.13145 -0.00314 35 1PY 0.09625 0.15083 -0.04992 0.02807 -0.01617 36 1PZ -0.07903 0.10746 0.05775 -0.02640 -0.00974 37 13 C 1S -0.00487 0.03936 0.00546 -0.04804 0.01203 38 1PX 0.20376 -0.13961 -0.04210 -0.00133 -0.01566 39 1PY 0.03986 0.20632 0.00550 -0.00034 -0.04462 40 1PZ 0.03755 0.08934 0.03888 -0.00093 0.00016 41 14 C 1S -0.01143 0.07514 0.04035 -0.01540 -0.03574 42 1PX 0.13792 -0.05919 -0.08529 0.08153 -0.04887 43 1PY 0.16066 0.01420 -0.01880 0.07005 -0.05084 44 1PZ -0.05383 0.13494 0.03901 -0.05315 -0.01471 45 15 C 1S 0.06805 0.09544 -0.01689 -0.04942 0.05010 46 1PX 0.09651 -0.20400 -0.07488 0.11903 -0.04978 47 1PY 0.13647 0.22082 -0.03445 -0.08497 0.08136 48 1PZ -0.01500 0.34865 0.05813 -0.18423 0.09911 49 16 C 1S 0.07327 -0.06130 -0.06735 0.06539 -0.01024 50 1PX 0.03606 -0.13295 -0.04328 0.08093 -0.03829 51 1PY 0.32928 0.44100 -0.14501 -0.11067 0.16153 52 1PZ -0.03963 0.24473 0.07641 -0.15650 0.07127 53 17 H 1S -0.00054 -0.14839 -0.01911 0.06177 -0.03315 54 18 H 1S -0.07746 -0.08143 0.05017 -0.00767 -0.00982 55 19 H 1S 0.02860 0.05073 -0.00898 -0.01298 -0.00161 56 20 H 1S -0.00176 -0.00863 -0.00694 0.01436 -0.00243 57 21 H 1S -0.00147 0.03061 0.01095 0.07283 -0.03259 58 22 H 1S -0.07346 0.04363 -0.12169 0.04651 -0.03883 59 23 H 1S -0.02989 -0.01218 -0.03814 -0.02070 0.09212 60 24 H 1S 0.04577 -0.06369 -0.00299 -0.06898 0.02355 61 25 H 1S -0.06096 -0.01368 0.01319 -0.01397 0.00403 62 26 H 1S 0.01315 -0.00811 -0.00110 -0.00034 -0.00465 63 27 H 1S 0.11953 -0.06018 -0.07416 0.06233 -0.01132 64 28 H 1S 0.10683 0.06683 -0.04046 0.00652 0.02216 65 29 H 1S 0.00468 0.12404 0.01879 -0.04773 0.01837 66 30 H 1S -0.03085 0.01537 0.02198 0.03063 0.01821 41 42 43 44 45 V V V V V Eigenvalues -- 0.16769 0.17401 0.17879 0.18415 0.18928 1 1 C 1S 0.04840 -0.11340 -0.05597 0.07566 0.10988 2 1PX 0.03629 -0.09032 -0.05434 0.09314 0.00928 3 1PY 0.05514 -0.08643 -0.03622 0.05927 -0.06074 4 1PZ -0.08019 0.18924 0.09483 -0.12121 -0.11664 5 2 C 1S -0.02023 0.04285 0.01223 -0.02669 -0.21248 6 1PX 0.00192 -0.02031 -0.00402 0.03970 0.03464 7 1PY -0.02789 0.08063 0.02574 -0.06405 -0.34752 8 1PZ 0.02855 -0.01378 0.01028 0.02740 0.35858 9 3 C 1S -0.03404 0.10752 0.05555 -0.01122 0.19910 10 1PX 0.00919 -0.08399 -0.01674 0.06287 0.06181 11 1PY -0.09307 0.21944 0.07927 -0.12126 -0.30317 12 1PZ 0.02199 -0.03091 -0.00414 0.01699 0.39048 13 4 C 1S 0.05005 -0.00331 -0.05719 -0.22043 0.23149 14 1PX 0.01579 -0.01365 0.15033 0.02004 0.25212 15 1PY -0.06155 0.26644 0.12719 -0.33147 0.04953 16 1PZ 0.03472 0.02335 -0.00455 -0.11539 -0.04504 17 5 C 1S -0.01714 -0.08672 -0.08527 0.14782 -0.14205 18 1PX -0.00699 0.05442 0.02955 -0.12227 0.18597 19 1PY 0.01022 0.14882 0.15052 -0.30426 0.23914 20 1PZ -0.02494 0.02282 -0.04940 -0.08290 -0.08066 21 6 C 1S -0.03256 0.12638 0.09144 -0.11326 0.03830 22 1PX 0.04269 -0.18040 -0.14103 0.16493 -0.02525 23 1PY 0.07407 -0.09541 -0.01921 0.01570 0.05700 24 1PZ -0.06968 0.10192 0.01134 -0.09275 -0.10008 25 7 H 1S 0.01529 -0.06927 -0.04563 0.07310 0.03567 26 8 H 1S -0.01331 0.06745 0.02310 -0.06666 -0.15792 27 9 H 1S -0.01074 0.04574 -0.02479 -0.08709 -0.12109 28 10 H 1S -0.00079 -0.02965 -0.01025 0.08483 0.00394 29 11 C 1S 0.20477 0.17117 0.08752 0.12096 -0.01209 30 1PX 0.27246 0.28218 -0.03011 0.09245 -0.04198 31 1PY -0.21774 -0.06790 -0.25282 -0.10079 0.01629 32 1PZ 0.06406 0.01522 0.14152 0.11582 -0.00766 33 12 C 1S 0.00858 -0.21823 0.01718 -0.16621 0.00911 34 1PX 0.35541 0.16446 -0.06542 -0.05765 -0.05673 35 1PY -0.17206 0.31513 0.00747 0.29958 0.04478 36 1PZ -0.16894 0.12578 0.09647 0.21668 0.03427 37 13 C 1S -0.19833 0.07245 -0.05090 0.35808 0.00464 38 1PX 0.14414 -0.14610 0.16036 0.01164 0.05260 39 1PY -0.16884 0.20503 0.20197 0.22140 0.12285 40 1PZ -0.16413 0.12937 0.09559 0.11281 0.05095 41 14 C 1S 0.15504 0.18460 -0.08325 -0.05676 0.12446 42 1PX -0.18212 -0.16438 0.36006 -0.05430 -0.01963 43 1PY -0.05427 -0.00170 0.31521 -0.04507 0.07058 44 1PZ 0.09202 0.16261 -0.10394 0.04229 0.06010 45 15 C 1S 0.04527 -0.16602 0.18811 0.01670 -0.06349 46 1PX -0.23677 -0.17541 0.33473 0.00725 -0.06364 47 1PY 0.07173 -0.23907 0.27468 -0.02845 -0.06969 48 1PZ 0.32291 -0.00128 0.00794 0.04889 -0.02918 49 16 C 1S -0.22978 0.02323 -0.18656 -0.04758 0.04044 50 1PX -0.09295 0.05521 0.00218 0.00812 -0.01105 51 1PY -0.10152 -0.17764 -0.17683 -0.12530 -0.01237 52 1PZ 0.36662 -0.06597 0.25005 0.08736 -0.06959 53 17 H 1S 0.03073 0.00287 -0.05422 -0.11194 -0.00970 54 18 H 1S 0.06826 -0.04313 0.05085 -0.01001 -0.03101 55 19 H 1S 0.02738 -0.03642 0.17329 0.02883 -0.03023 56 20 H 1S -0.12408 -0.02878 -0.12563 -0.07284 0.04194 57 21 H 1S 0.00398 -0.04413 -0.02024 0.04707 -0.05632 58 22 H 1S 0.00917 0.01354 0.02097 -0.04089 -0.06766 59 23 H 1S -0.01578 0.06887 0.04385 -0.10157 -0.04424 60 24 H 1S 0.00857 -0.08673 -0.04685 0.19062 -0.00297 61 25 H 1S 0.00710 -0.10730 -0.09279 -0.12192 -0.02153 62 26 H 1S 0.11653 0.07057 0.09741 0.10056 -0.02649 63 27 H 1S -0.02964 0.01449 0.06303 -0.00057 -0.03583 64 28 H 1S -0.06434 -0.07675 0.04294 -0.07739 0.01305 65 29 H 1S -0.02970 0.03035 0.04522 0.09646 -0.00360 66 30 H 1S 0.01183 0.02066 -0.01980 -0.07780 -0.01909 46 47 48 49 50 V V V V V Eigenvalues -- 0.20483 0.20960 0.21107 0.21230 0.21326 1 1 C 1S -0.07451 -0.01573 0.07811 0.00258 -0.05365 2 1PX -0.01243 0.29288 -0.05784 -0.02782 0.15787 3 1PY 0.02855 -0.22321 0.02932 0.01120 -0.10789 4 1PZ 0.09274 -0.00106 -0.10015 -0.00385 0.09988 5 2 C 1S 0.07743 -0.03702 -0.05465 -0.07482 0.11126 6 1PX 0.03822 0.24082 -0.00322 -0.16377 0.26914 7 1PY 0.14339 -0.14232 -0.10996 0.04511 -0.00170 8 1PZ -0.11040 -0.05163 0.02180 0.12733 -0.20377 9 3 C 1S -0.08140 0.16903 0.03556 0.10911 -0.07999 10 1PX -0.01744 -0.00769 0.05679 -0.04795 -0.01008 11 1PY -0.01132 0.17471 -0.01541 0.17198 -0.08394 12 1PZ -0.17641 0.04793 0.06702 0.13594 -0.21882 13 4 C 1S -0.12710 -0.06561 -0.04413 -0.09157 0.07226 14 1PX 0.22963 -0.26396 -0.05132 -0.12440 0.18057 15 1PY -0.08895 0.15985 -0.07074 0.19539 -0.06330 16 1PZ 0.00812 0.01718 -0.06241 0.02231 0.08169 17 5 C 1S -0.03405 0.04232 0.05905 0.04223 -0.06472 18 1PX 0.05521 -0.07541 -0.20193 0.11412 0.01281 19 1PY -0.01992 -0.04930 0.03003 -0.09641 0.14837 20 1PZ -0.18145 0.04709 0.26641 -0.12779 -0.04827 21 6 C 1S 0.04035 0.02170 -0.06404 -0.00698 0.07308 22 1PX -0.07474 0.02599 0.03381 0.07417 -0.11373 23 1PY -0.07135 -0.13149 0.23695 -0.20687 0.01095 24 1PZ -0.05411 -0.11860 0.19284 -0.16376 -0.00323 25 7 H 1S -0.02929 0.32855 -0.05003 -0.01576 0.14006 26 8 H 1S 0.03753 -0.23043 -0.05180 0.19949 -0.24820 27 9 H 1S -0.16368 0.06425 0.28120 -0.17953 -0.02195 28 10 H 1S 0.08198 0.14240 -0.24451 0.22133 -0.01873 29 11 C 1S 0.04745 0.02766 0.03592 -0.03784 -0.05100 30 1PX -0.06181 0.06215 0.05696 0.01889 -0.05161 31 1PY -0.07298 -0.10454 -0.00891 0.10002 0.17312 32 1PZ -0.08847 -0.10480 0.11140 0.19596 0.25070 33 12 C 1S 0.06425 -0.03771 0.00552 0.01162 0.05511 34 1PX -0.07570 0.02577 0.07881 0.09814 0.03977 35 1PY 0.00385 0.06172 -0.00337 -0.19887 -0.19235 36 1PZ -0.08457 -0.08657 0.15155 0.21772 0.19974 37 13 C 1S 0.00196 -0.13400 0.02009 -0.04369 0.02245 38 1PX 0.34775 -0.12719 -0.02803 -0.05563 0.08498 39 1PY 0.18083 0.00642 0.02917 -0.08250 -0.00327 40 1PZ -0.01256 0.05868 0.00459 -0.05924 -0.10161 41 14 C 1S 0.23489 -0.01596 -0.00883 -0.00609 0.07283 42 1PX 0.00842 0.06815 0.07562 0.03714 -0.04768 43 1PY 0.11187 0.04665 -0.03124 -0.07358 -0.03634 44 1PZ 0.09001 -0.00525 -0.01136 -0.06227 0.00035 45 15 C 1S -0.02788 -0.01029 0.03715 0.03000 -0.03180 46 1PX -0.22885 -0.02722 -0.15262 -0.09773 -0.01279 47 1PY 0.07893 0.15599 0.20766 0.10010 -0.12604 48 1PZ -0.13625 -0.07609 -0.21591 -0.13898 0.02571 49 16 C 1S -0.01155 -0.07878 -0.03138 0.01787 0.08096 50 1PX -0.27948 -0.05849 -0.18003 -0.02742 0.06198 51 1PY -0.07324 -0.04344 -0.05946 0.02009 0.05072 52 1PZ -0.06328 0.02452 -0.02032 -0.03343 -0.08055 53 17 H 1S 0.05656 0.13873 -0.08501 -0.16633 -0.25894 54 18 H 1S -0.10782 -0.07138 0.09170 0.27730 0.22793 55 19 H 1S -0.24164 -0.05501 -0.27273 -0.18192 0.02054 56 20 H 1S 0.24348 0.06148 0.14624 0.03497 -0.03130 57 21 H 1S 0.05256 0.24488 0.00866 -0.15396 0.26538 58 22 H 1S 0.03480 -0.31076 0.04828 0.02052 -0.16875 59 23 H 1S -0.03927 -0.17318 0.24415 -0.23970 0.03427 60 24 H 1S 0.14774 -0.04606 -0.24823 0.14034 -0.05187 61 25 H 1S 0.05888 0.07713 -0.17561 -0.22191 -0.20736 62 26 H 1S -0.14531 -0.07044 0.10516 0.19803 0.20797 63 27 H 1S -0.27451 -0.01274 -0.15461 -0.02607 0.02587 64 28 H 1S 0.19851 0.17437 0.27114 0.14637 -0.09880 65 29 H 1S -0.07745 0.01349 -0.03101 -0.09112 -0.07436 66 30 H 1S -0.06668 -0.03634 -0.01897 0.11148 -0.12662 51 52 53 54 55 V V V V V Eigenvalues -- 0.21827 0.22359 0.22493 0.22643 0.23023 1 1 C 1S 0.03530 -0.04046 0.01016 0.07110 -0.09776 2 1PX 0.02417 -0.09437 -0.04584 0.08531 0.02078 3 1PY -0.00032 0.10253 0.02656 -0.11093 0.06035 4 1PZ -0.07159 -0.00179 -0.00204 -0.00909 -0.01723 5 2 C 1S -0.05777 0.02382 -0.02015 -0.04015 -0.01675 6 1PX -0.06699 0.07433 0.04615 -0.07853 -0.04179 7 1PY -0.03574 0.02153 -0.02203 -0.03462 0.11586 8 1PZ 0.06423 -0.04476 -0.01403 0.02868 0.06339 9 3 C 1S 0.10601 -0.13664 0.03964 0.17326 0.01280 10 1PX 0.01820 0.03513 0.00182 -0.01371 0.02945 11 1PY 0.12733 -0.13926 0.00274 0.17673 -0.09046 12 1PZ 0.08642 -0.03313 -0.01770 0.01470 -0.04062 13 4 C 1S -0.21961 0.19566 -0.04148 -0.32668 -0.04827 14 1PX -0.17736 -0.11455 0.02772 0.11426 0.22778 15 1PY -0.01207 -0.14640 -0.00250 0.09921 -0.04940 16 1PZ -0.07575 0.02646 0.01960 -0.04159 -0.07741 17 5 C 1S 0.08252 -0.12519 0.00390 0.17527 -0.00861 18 1PX -0.18820 0.00392 0.00748 -0.02602 -0.17217 19 1PY -0.14492 -0.12029 -0.02111 0.02767 0.25285 20 1PZ 0.14031 0.02987 -0.02253 -0.09787 0.32242 21 6 C 1S -0.06508 -0.04588 -0.01097 0.04290 -0.08303 22 1PX 0.07620 -0.00967 -0.00444 0.00992 -0.00268 23 1PY 0.00726 -0.04644 0.02459 0.14902 -0.26856 24 1PZ -0.00978 -0.04900 0.02568 0.14732 -0.27058 25 7 H 1S 0.03683 -0.07954 -0.04473 0.06004 0.06026 26 8 H 1S 0.05647 -0.04778 -0.02725 0.05031 0.12245 27 9 H 1S 0.17308 0.12629 -0.02089 -0.18795 0.29268 28 10 H 1S 0.02403 0.08664 -0.02071 -0.20069 0.36715 29 11 C 1S -0.01801 -0.10824 -0.09062 -0.05813 0.00259 30 1PX -0.12178 -0.04252 0.00845 -0.08969 -0.03125 31 1PY 0.08729 -0.05362 -0.12379 -0.01816 -0.01101 32 1PZ 0.02378 0.03032 -0.40941 -0.03805 -0.04423 33 12 C 1S 0.18464 0.05819 -0.10309 -0.03971 -0.03732 34 1PX 0.00416 -0.05199 0.05695 -0.13520 -0.04764 35 1PY -0.09469 0.00598 -0.19868 -0.09760 -0.02388 36 1PZ 0.02970 0.03102 0.38554 -0.06822 0.00280 37 13 C 1S -0.28119 -0.21960 0.04492 0.15458 0.16095 38 1PX 0.26564 -0.06711 0.01574 0.27005 0.14244 39 1PY 0.21930 0.19069 0.06213 -0.01975 -0.02340 40 1PZ 0.06195 0.04036 -0.05869 -0.04420 -0.02846 41 14 C 1S 0.37272 0.17087 -0.03529 0.07520 -0.05163 42 1PX 0.01847 0.02546 -0.05172 -0.08546 -0.04977 43 1PY 0.24437 0.10394 0.01146 -0.06643 -0.02633 44 1PZ 0.03981 0.14912 0.09139 0.00000 0.03209 45 15 C 1S -0.11955 -0.21204 -0.06104 0.00195 0.07459 46 1PX 0.07094 -0.18136 0.02762 -0.20038 -0.07328 47 1PY -0.22518 0.13711 0.01255 0.01020 -0.03059 48 1PZ 0.15731 -0.13128 0.11466 -0.06152 -0.02728 49 16 C 1S 0.09521 -0.05554 -0.11302 -0.03002 -0.02394 50 1PX -0.00483 0.37754 -0.03106 0.33883 0.08372 51 1PY 0.01970 0.00323 0.08051 0.05265 0.02312 52 1PZ -0.09275 0.01701 -0.04354 0.09436 0.03484 53 17 H 1S -0.08182 0.06544 0.40468 0.04116 0.02066 54 18 H 1S -0.03862 -0.03498 0.42123 0.06284 0.04831 55 19 H 1S 0.22488 -0.05653 0.12863 -0.17194 -0.11445 56 20 H 1S 0.01493 -0.19666 0.13590 -0.23236 -0.04979 57 21 H 1S -0.04823 0.06649 0.05292 -0.05155 -0.03347 58 22 H 1S -0.01003 0.13738 0.03564 -0.14803 0.08030 59 23 H 1S -0.01294 -0.01237 0.03541 0.10883 -0.19076 60 24 H 1S -0.05673 0.17211 0.02386 -0.11082 -0.36203 61 25 H 1S -0.14808 -0.04732 -0.24739 0.15675 0.04996 62 26 H 1S -0.03945 0.08264 -0.25386 -0.03158 -0.04825 63 27 H 1S -0.05480 0.35746 0.06675 0.30278 0.08564 64 28 H 1S -0.17259 0.33272 -0.00152 0.07051 -0.04797 65 29 H 1S -0.16479 0.02194 0.11582 -0.06721 0.06640 66 30 H 1S 0.01765 0.01695 -0.04835 -0.05762 -0.09093 56 57 58 59 60 V V V V V Eigenvalues -- 0.23141 0.23684 0.23855 0.24060 0.24149 1 1 C 1S -0.08501 -0.08365 -0.02981 0.15873 0.11987 2 1PX -0.34583 0.04843 -0.00038 -0.08116 0.10426 3 1PY 0.23160 -0.04941 0.02277 0.04013 -0.01552 4 1PZ -0.07784 -0.08710 -0.01688 0.12032 0.01170 5 2 C 1S -0.09417 -0.10405 0.11965 0.02675 -0.17879 6 1PX 0.32387 -0.02294 0.01973 0.00845 0.00810 7 1PY -0.17650 0.06209 -0.08537 -0.05318 0.10048 8 1PZ -0.02589 0.03902 0.00184 -0.04037 -0.02372 9 3 C 1S 0.28480 0.05298 -0.03402 -0.02074 -0.03279 10 1PX 0.01668 -0.00813 -0.02059 0.02538 -0.02794 11 1PY 0.10104 0.01152 0.04063 0.01062 -0.02966 12 1PZ -0.01317 0.04425 0.00667 -0.01225 0.07174 13 4 C 1S -0.15369 -0.05016 0.03738 -0.01905 0.04307 14 1PX -0.04807 0.02888 -0.04729 -0.11212 -0.01175 15 1PY 0.19278 0.04794 0.03672 -0.08237 0.00179 16 1PZ -0.00775 -0.01729 0.02130 0.02605 -0.01353 17 5 C 1S 0.07204 -0.16507 -0.14539 0.33179 0.06398 18 1PX 0.06687 -0.00723 0.00862 -0.02204 0.10538 19 1PY -0.05376 -0.12153 -0.10738 0.14258 -0.00597 20 1PZ 0.00426 0.02984 0.00467 -0.07716 -0.00837 21 6 C 1S -0.11483 -0.01147 0.03334 0.02741 -0.44325 22 1PX 0.01559 -0.04283 0.01133 0.08658 -0.28969 23 1PY -0.08929 0.06303 0.03266 -0.05833 -0.00073 24 1PZ 0.01660 0.04466 -0.00269 -0.01785 0.03019 25 7 H 1S -0.21479 0.13555 0.02239 -0.21828 -0.03360 26 8 H 1S -0.23169 0.12316 -0.14696 -0.05651 0.17565 27 9 H 1S -0.06594 0.14550 0.10653 -0.26809 -0.10198 28 10 H 1S 0.11313 -0.04492 -0.04675 0.01039 0.34839 29 11 C 1S 0.02533 0.07901 0.18537 -0.05153 0.16676 30 1PX -0.00349 0.02910 -0.11452 -0.00791 -0.08212 31 1PY 0.02940 0.07104 0.02958 -0.04728 0.01027 32 1PZ 0.04425 0.17762 -0.08530 0.10432 -0.01167 33 12 C 1S -0.04157 -0.28090 0.04149 0.21325 0.04701 34 1PX -0.02409 -0.07941 0.06184 0.05600 0.05083 35 1PY -0.02970 -0.19141 0.00478 0.05040 0.05943 36 1PZ -0.08651 -0.15181 0.04645 -0.03363 0.01985 37 13 C 1S 0.03746 -0.03879 -0.09791 -0.12236 0.01085 38 1PX 0.03874 0.08138 -0.03518 0.03735 -0.05038 39 1PY -0.07736 0.04244 0.04200 -0.02776 -0.02674 40 1PZ 0.00246 -0.01086 0.01974 -0.06521 0.00821 41 14 C 1S -0.00161 -0.12187 -0.01805 -0.15111 0.03209 42 1PX -0.02615 -0.08004 0.12484 -0.06956 0.00814 43 1PY -0.04159 0.16247 0.11797 0.16399 -0.06533 44 1PZ -0.07245 0.23963 0.00346 0.25740 -0.08914 45 15 C 1S 0.02020 -0.08725 0.46913 0.00772 0.00450 46 1PX 0.00936 0.03502 -0.13404 -0.00991 -0.00341 47 1PY -0.02001 -0.01922 -0.18751 -0.04533 0.03323 48 1PZ 0.02252 0.01341 -0.09007 -0.00937 0.04281 49 16 C 1S 0.00262 -0.16969 -0.16535 -0.19171 -0.16611 50 1PX -0.00023 -0.04349 0.08288 0.01194 0.03746 51 1PY 0.00359 -0.00385 0.06389 0.02557 -0.00337 52 1PZ 0.00410 -0.20758 0.03649 -0.16651 -0.05519 53 17 H 1S -0.06186 -0.19493 -0.11149 -0.01235 -0.12390 54 18 H 1S 0.00567 0.23405 -0.00490 -0.17589 -0.05394 55 19 H 1S 0.00427 0.07230 -0.42730 -0.02879 0.02100 56 20 H 1S -0.00961 0.26411 0.06425 0.23379 0.12402 57 21 H 1S 0.31430 0.02888 -0.06530 -0.00100 0.14569 58 22 H 1S 0.40401 0.03824 0.04013 -0.08429 -0.16068 59 23 H 1S 0.03866 0.07127 -0.02147 -0.08635 0.46813 60 24 H 1S 0.00410 0.16847 0.17021 -0.27935 -0.01225 61 25 H 1S 0.11159 0.33921 -0.08732 -0.12769 -0.06921 62 26 H 1S 0.01093 0.06923 -0.22713 0.10815 -0.15279 63 27 H 1S -0.00054 0.10654 0.18582 0.15670 0.14051 64 28 H 1S -0.04309 0.02155 -0.36920 -0.03870 0.00093 65 29 H 1S -0.06757 0.35082 0.04659 0.37731 -0.11472 66 30 H 1S -0.20767 -0.01510 0.05545 -0.00316 0.06726 61 62 63 64 65 V V V V V Eigenvalues -- 0.24201 0.24384 0.24453 0.24518 0.25103 1 1 C 1S -0.03034 -0.31467 0.35426 0.12849 -0.03897 2 1PX -0.06847 0.00638 -0.03948 0.01644 0.07586 3 1PY -0.01895 -0.09687 -0.02985 0.07943 0.02065 4 1PZ 0.02098 -0.20623 0.21285 0.09380 -0.03700 5 2 C 1S -0.03048 -0.22706 -0.29445 0.27421 0.18487 6 1PX -0.00229 0.03046 -0.00954 -0.04442 -0.08587 7 1PY 0.03331 0.17298 0.12029 -0.15672 -0.08048 8 1PZ -0.01671 0.02023 -0.06262 0.01320 0.09732 9 3 C 1S -0.01495 0.02640 0.18480 -0.06740 0.19555 10 1PX 0.02496 0.02219 0.12893 -0.04797 0.03593 11 1PY -0.05103 -0.08220 -0.08801 0.07342 0.07577 12 1PZ -0.02316 0.03616 -0.09562 -0.01885 -0.13405 13 4 C 1S 0.04370 0.02598 0.02358 -0.02624 -0.12111 14 1PX 0.00413 0.01042 0.01280 0.04661 0.12963 15 1PY -0.05000 -0.02074 0.06229 0.00299 0.19749 16 1PZ 0.00147 -0.01582 0.01305 -0.01740 0.02584 17 5 C 1S 0.04152 0.03002 -0.20588 -0.04668 -0.25006 18 1PX -0.04478 0.02908 -0.03772 -0.02305 0.02219 19 1PY 0.07779 0.01697 -0.07913 -0.00569 -0.11083 20 1PZ -0.00712 -0.03935 0.04733 0.04730 0.04145 21 6 C 1S 0.25150 0.09135 0.10838 -0.06894 -0.04931 22 1PX 0.16368 0.00026 0.08224 -0.01480 -0.06331 23 1PY -0.01902 0.00301 0.05837 -0.00868 0.04527 24 1PZ -0.01254 0.11383 -0.08352 -0.07672 -0.02686 25 7 H 1S -0.01667 0.34145 -0.34733 -0.14749 0.08155 26 8 H 1S 0.04211 0.23746 0.27609 -0.25012 -0.11413 27 9 H 1S -0.01528 -0.05719 0.18745 0.06779 0.17849 28 10 H 1S -0.18497 -0.11851 -0.07715 0.08891 0.02808 29 11 C 1S 0.36300 -0.23761 -0.08912 -0.20793 0.00433 30 1PX -0.15581 0.09149 0.04016 0.14401 -0.07995 31 1PY 0.05469 -0.13595 -0.03574 -0.11306 -0.03855 32 1PZ -0.01270 0.05609 0.01459 0.09526 0.02415 33 12 C 1S -0.03426 0.15643 0.02138 -0.14551 0.33227 34 1PX 0.06551 -0.02745 -0.02213 -0.13102 0.08273 35 1PY 0.05053 0.11197 0.02016 0.00260 0.10834 36 1PZ 0.01549 0.02238 -0.01484 -0.05607 0.02404 37 13 C 1S 0.05900 0.01814 0.00655 0.07499 0.12101 38 1PX -0.06900 -0.00818 -0.01515 0.00876 0.10727 39 1PY -0.02528 -0.01252 -0.02224 0.06491 -0.23381 40 1PZ 0.01126 0.00959 0.00959 0.07242 -0.12860 41 14 C 1S 0.09486 0.04567 0.00927 0.15469 -0.14050 42 1PX -0.00795 0.02567 0.02585 0.05159 -0.13697 43 1PY -0.15870 -0.04782 -0.01672 -0.10430 -0.09539 44 1PZ -0.15617 -0.10098 -0.05489 -0.18666 0.05073 45 15 C 1S -0.15101 0.11601 0.09076 0.03363 -0.14247 46 1PX 0.02318 -0.02298 -0.01285 -0.00159 0.02590 47 1PY 0.13551 -0.04334 -0.03768 0.00838 0.07639 48 1PZ 0.09866 0.06552 0.00603 0.11891 0.03419 49 16 C 1S -0.27001 -0.19500 -0.02620 -0.26196 -0.07348 50 1PX 0.05711 -0.00611 -0.00783 -0.04069 0.02913 51 1PY -0.04423 0.10247 0.03833 0.10845 -0.01979 52 1PZ -0.11179 -0.10373 -0.00278 -0.16604 -0.06032 53 17 H 1S -0.28543 0.19348 0.07079 0.14786 -0.01556 54 18 H 1S 0.00430 -0.16288 -0.03828 0.05432 -0.25344 55 19 H 1S 0.16886 -0.05811 -0.06238 0.03527 0.11332 56 20 H 1S 0.21281 0.20095 0.02403 0.30120 0.07312 57 21 H 1S 0.02058 0.17074 0.23506 -0.23005 -0.22730 58 22 H 1S 0.04693 0.22996 -0.29429 -0.08858 0.00641 59 23 H 1S -0.26731 -0.01267 -0.12819 0.01690 0.06616 60 24 H 1S -0.08439 -0.00216 0.15866 0.00631 0.21935 61 25 H 1S -0.01530 -0.13338 0.00279 0.16718 -0.26176 62 26 H 1S -0.32111 0.24478 0.08889 0.26216 -0.01378 63 27 H 1S 0.22020 0.14372 0.01693 0.16700 0.06556 64 28 H 1S 0.14510 -0.12213 -0.08512 -0.04701 0.12091 65 29 H 1S -0.24258 -0.12553 -0.05407 -0.29036 0.11868 66 30 H 1S -0.02391 -0.03570 -0.29594 0.09502 -0.21931 66 V Eigenvalues -- 0.25300 1 1 C 1S 0.07256 2 1PX -0.07196 3 1PY -0.00429 4 1PZ 0.04802 5 2 C 1S -0.14415 6 1PX 0.17744 7 1PY -0.02936 8 1PZ -0.12519 9 3 C 1S -0.23283 10 1PX -0.28683 11 1PY 0.18058 12 1PZ 0.32618 13 4 C 1S -0.13870 14 1PX 0.20525 15 1PY 0.05110 16 1PZ -0.06664 17 5 C 1S -0.15220 18 1PX -0.04389 19 1PY -0.03056 20 1PZ 0.06486 21 6 C 1S 0.07702 22 1PX 0.04214 23 1PY 0.01159 24 1PZ -0.03620 25 7 H 1S -0.10413 26 8 H 1S -0.02201 27 9 H 1S 0.14970 28 10 H 1S -0.04485 29 11 C 1S -0.03157 30 1PX -0.02705 31 1PY -0.02396 32 1PZ 0.00397 33 12 C 1S 0.12153 34 1PX -0.00220 35 1PY 0.03820 36 1PZ 0.00699 37 13 C 1S 0.14570 38 1PX 0.15695 39 1PY -0.08762 40 1PZ -0.06284 41 14 C 1S -0.07506 42 1PX -0.09168 43 1PY -0.04206 44 1PZ 0.01350 45 15 C 1S -0.04188 46 1PX 0.00133 47 1PY 0.00972 48 1PZ 0.01644 49 16 C 1S -0.00460 50 1PX 0.01880 51 1PY -0.00069 52 1PZ -0.00646 53 17 H 1S 0.02071 54 18 H 1S -0.09287 55 19 H 1S 0.03080 56 20 H 1S -0.00491 57 21 H 1S 0.25373 58 22 H 1S -0.02131 59 23 H 1S -0.08823 60 24 H 1S 0.08517 61 25 H 1S -0.08143 62 26 H 1S 0.01426 63 27 H 1S 0.01539 64 28 H 1S 0.01778 65 29 H 1S 0.05595 66 30 H 1S 0.55170 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09497 2 1PX 0.00159 1.08412 3 1PY -0.00461 -0.07481 1.02491 4 1PZ 0.03812 -0.01278 0.01106 1.04595 5 2 C 1S 0.19192 -0.21571 -0.28480 -0.24399 1.08655 6 1PX 0.23166 -0.14972 -0.28059 -0.23298 -0.01063 7 1PY 0.30918 -0.28264 -0.31204 -0.31300 -0.04408 8 1PZ 0.20265 -0.19739 -0.27641 -0.14285 0.02697 9 3 C 1S 0.00063 0.00488 -0.00152 0.00563 0.23623 10 1PX -0.01012 -0.00500 -0.00097 -0.02448 0.01891 11 1PY -0.00918 -0.00681 0.00482 -0.01936 -0.18002 12 1PZ 0.00084 0.00611 0.00715 -0.00642 0.38236 13 4 C 1S -0.02405 -0.00452 -0.00309 0.01880 -0.00334 14 1PX -0.02128 -0.00078 0.00031 0.02299 0.00259 15 1PY 0.00698 -0.02317 -0.03675 -0.00686 0.00327 16 1PZ -0.03951 0.03227 0.05700 0.04990 0.01072 17 5 C 1S -0.00158 0.01216 -0.01004 0.00604 -0.00427 18 1PX 0.00340 0.01193 -0.01021 0.01090 -0.01395 19 1PY 0.00527 0.00323 0.01202 -0.01281 0.00324 20 1PZ -0.00780 -0.00496 -0.02661 0.01048 -0.01874 21 6 C 1S 0.20558 0.17300 0.29338 -0.28090 -0.00182 22 1PX -0.22778 -0.08362 -0.26153 0.25663 0.00471 23 1PY -0.30485 -0.24058 -0.30267 0.33919 0.01209 24 1PZ 0.22338 0.20353 0.30381 -0.18220 0.01066 25 7 H 1S 0.50625 -0.54513 0.39255 0.51697 -0.00345 26 8 H 1S -0.00667 -0.00006 0.01434 0.01372 0.51351 27 9 H 1S 0.02378 0.02283 0.04341 -0.02025 0.00633 28 10 H 1S -0.01359 0.00420 0.00272 0.01509 0.03733 29 11 C 1S 0.00052 -0.00011 0.00022 -0.00035 0.00016 30 1PX 0.00090 -0.00003 0.00082 -0.00015 0.00101 31 1PY 0.00053 -0.00034 -0.00026 -0.00051 -0.00014 32 1PZ -0.00028 0.00011 0.00018 0.00054 0.00020 33 12 C 1S -0.00042 0.00063 -0.00446 -0.00434 -0.00075 34 1PX -0.00041 0.00039 -0.00373 -0.00417 0.00006 35 1PY -0.00344 0.00361 0.00345 0.00411 -0.00109 36 1PZ -0.00362 0.00543 -0.00060 -0.00179 0.00316 37 13 C 1S 0.00010 0.00356 0.00216 -0.00415 -0.00340 38 1PX 0.00127 0.00259 0.00203 -0.00701 -0.01082 39 1PY 0.00574 0.00110 0.00182 -0.00125 0.02533 40 1PZ -0.01144 -0.00218 -0.00424 0.00135 -0.04909 41 14 C 1S 0.00249 -0.00570 -0.00776 -0.00524 -0.00688 42 1PX 0.02538 -0.02759 -0.03688 -0.03663 -0.01499 43 1PY -0.02268 0.02093 0.02765 0.03319 0.01277 44 1PZ 0.02170 -0.02260 -0.03048 -0.03047 -0.01279 45 15 C 1S 0.00118 0.00039 0.00040 -0.00034 -0.00165 46 1PX -0.00090 0.00363 0.00446 0.00279 0.00145 47 1PY 0.00191 -0.00082 -0.00140 -0.00213 0.00485 48 1PZ -0.00225 0.00128 0.00192 0.00247 -0.00276 49 16 C 1S 0.00009 0.00020 -0.00057 -0.00099 -0.00181 50 1PX 0.00002 0.00007 -0.00098 -0.00126 -0.00236 51 1PY -0.00039 0.00034 0.00066 0.00093 0.00044 52 1PZ -0.00097 0.00115 0.00024 0.00045 -0.00169 53 17 H 1S 0.00014 -0.00042 -0.00016 0.00009 -0.00002 54 18 H 1S -0.00130 -0.00053 0.00057 0.00146 -0.00594 55 19 H 1S 0.00443 -0.00522 -0.00699 -0.00677 -0.00103 56 20 H 1S 0.00009 -0.00037 -0.00032 -0.00045 -0.00037 57 21 H 1S -0.00893 0.00304 -0.00415 0.00699 0.51045 58 22 H 1S 0.51308 0.60100 -0.39514 0.44041 -0.00839 59 23 H 1S 0.00211 -0.01024 -0.00133 0.00436 -0.00558 60 24 H 1S 0.00762 0.00513 0.00715 -0.01395 -0.00210 61 25 H 1S 0.00061 -0.00120 0.00182 0.00009 0.00580 62 26 H 1S -0.00013 0.00029 -0.00061 -0.00077 -0.00021 63 27 H 1S 0.00000 0.00019 0.00053 0.00044 0.00076 64 28 H 1S -0.00539 0.00577 0.00717 0.00765 0.00125 65 29 H 1S -0.00019 -0.00207 -0.00225 -0.00234 -0.00515 66 30 H 1S 0.00842 -0.01206 -0.01337 -0.00954 -0.01494 6 7 8 9 10 6 1PX 1.09763 7 1PY -0.03802 1.04506 8 1PZ -0.06225 0.00261 1.01010 9 3 C 1S -0.10804 0.18397 -0.45994 1.13358 10 1PX 0.14821 0.02941 0.02090 -0.02158 1.03944 11 1PY 0.09487 -0.03228 0.34266 -0.05372 0.02596 12 1PZ -0.10365 0.25266 -0.54079 -0.05475 -0.04648 13 4 C 1S 0.00875 -0.00700 0.00679 0.27106 -0.11526 14 1PX -0.00143 0.00121 -0.00074 0.11592 0.12376 15 1PY -0.00464 0.00842 -0.01353 -0.44690 0.11821 16 1PZ -0.04790 0.04049 -0.03701 -0.15667 0.56261 17 5 C 1S -0.01521 -0.00904 -0.01684 -0.00961 0.00123 18 1PX 0.00449 -0.01344 0.01525 0.00438 0.00415 19 1PY 0.01696 0.00865 0.01963 0.01915 -0.03569 20 1PZ -0.00041 -0.01887 0.01245 0.02121 -0.04538 21 6 C 1S -0.00754 -0.00751 0.00585 -0.01877 -0.03070 22 1PX 0.00462 0.01386 0.00143 0.00522 0.04365 23 1PY 0.02347 0.02115 0.01334 0.01229 -0.03217 24 1PZ -0.00858 -0.00432 0.00692 -0.01093 0.03338 25 7 H 1S 0.00242 -0.00684 -0.00354 0.01132 -0.00600 26 8 H 1S 0.45474 -0.70595 -0.06102 -0.01082 0.02639 27 9 H 1S -0.00525 0.00650 -0.00643 -0.01510 0.06448 28 10 H 1S 0.03317 0.04696 0.02392 0.00640 0.01920 29 11 C 1S 0.00037 0.00052 -0.00062 -0.00258 0.00126 30 1PX -0.00041 0.00106 -0.00162 -0.00573 0.00537 31 1PY -0.00005 -0.00012 0.00033 0.00053 -0.00339 32 1PZ -0.00032 -0.00009 0.00018 0.00118 0.00162 33 12 C 1S 0.00260 -0.00152 0.00084 0.02810 -0.04433 34 1PX 0.00174 -0.00044 -0.00102 0.02317 -0.03443 35 1PY -0.00206 0.00067 0.00176 -0.03438 0.06112 36 1PZ -0.00208 0.00361 -0.00715 -0.02796 0.03754 37 13 C 1S 0.00582 0.00186 0.00062 -0.01781 0.02191 38 1PX 0.00944 -0.00569 0.01697 -0.00218 -0.00564 39 1PY -0.01594 0.01610 -0.03895 -0.00690 0.02454 40 1PZ 0.02264 -0.03160 0.07642 0.00941 -0.01112 41 14 C 1S 0.01127 0.00230 0.00245 -0.00517 -0.07074 42 1PX 0.02801 -0.00443 0.01966 0.09131 -0.40122 43 1PY -0.02452 0.00624 -0.01690 -0.07677 0.31952 44 1PZ 0.01885 -0.00382 0.01143 0.06027 -0.28407 45 15 C 1S 0.00283 0.00249 -0.00826 0.00456 0.00299 46 1PX -0.00236 0.00402 -0.01247 -0.00242 0.03917 47 1PY -0.00691 -0.00099 0.00088 0.01194 -0.02883 48 1PZ 0.00346 0.00069 0.00050 -0.01031 0.02651 49 16 C 1S 0.00352 0.00048 -0.00130 -0.00007 -0.00386 50 1PX 0.00379 0.00056 -0.00145 0.00115 -0.00652 51 1PY -0.00158 -0.00021 0.00063 -0.00290 0.00872 52 1PZ 0.00231 0.00092 -0.00367 -0.00182 0.01073 53 17 H 1S -0.00004 -0.00043 0.00050 0.00487 -0.00581 54 18 H 1S 0.00324 -0.00440 0.01067 0.00120 0.00363 55 19 H 1S 0.00215 -0.00209 0.00656 0.01335 -0.06724 56 20 H 1S -0.00083 0.00042 0.00024 0.00075 -0.00430 57 21 H 1S -0.71268 -0.13677 0.42289 0.00594 -0.01832 58 22 H 1S -0.00664 -0.00894 0.00246 0.03144 -0.01151 59 23 H 1S -0.00395 -0.00619 -0.00688 0.00260 0.01270 60 24 H 1S 0.00569 -0.00234 0.00703 0.04585 -0.04124 61 25 H 1S -0.00353 0.00456 -0.01018 -0.00123 0.00362 62 26 H 1S 0.00057 0.00022 -0.00067 0.00030 -0.00236 63 27 H 1S -0.00140 0.00002 -0.00021 -0.00025 0.00378 64 28 H 1S -0.00599 0.00119 -0.00541 -0.01527 0.06955 65 29 H 1S 0.00600 -0.00362 0.01363 0.01842 -0.03897 66 30 H 1S -0.00031 -0.00574 0.03417 0.56898 0.47234 11 12 13 14 15 11 1PY 1.01456 12 1PZ 0.02497 0.99612 13 4 C 1S 0.46233 0.00136 1.09570 14 1PX 0.23849 0.03348 0.00381 0.94970 15 1PY -0.63064 -0.03120 0.02341 -0.01407 0.97653 16 1PZ 0.10722 0.31961 -0.03630 -0.01278 -0.02310 17 5 C 1S -0.01123 0.00636 0.24978 0.29819 0.28546 18 1PX 0.02258 0.00048 -0.40066 -0.32936 -0.42590 19 1PY 0.01633 -0.01176 -0.31576 -0.33809 -0.23764 20 1PZ -0.00325 -0.01678 -0.09403 -0.08773 -0.10453 21 6 C 1S -0.01616 -0.02610 -0.00375 0.00436 0.00659 22 1PX 0.02650 0.03525 0.00486 -0.01020 0.01293 23 1PY -0.03457 0.00473 0.00239 -0.00468 0.00627 24 1PZ 0.03146 -0.00294 0.00778 -0.00034 0.00989 25 7 H 1S -0.01188 0.00961 0.00445 0.00239 -0.00316 26 8 H 1S 0.00610 0.00478 0.03670 0.00929 -0.04863 27 9 H 1S 0.02357 0.02483 -0.00126 0.00179 -0.00258 28 10 H 1S 0.00892 0.00910 0.03380 0.02928 0.02812 29 11 C 1S -0.00412 0.00017 0.02098 -0.02641 0.00783 30 1PX -0.00745 0.00120 0.03868 -0.04855 0.01296 31 1PY -0.00300 -0.00171 0.00809 -0.01189 0.00351 32 1PZ 0.00365 0.00071 -0.01016 0.01176 -0.00231 33 12 C 1S 0.01861 -0.01105 -0.01354 0.02221 -0.01190 34 1PX 0.01447 -0.01060 -0.01679 0.02179 0.00056 35 1PY -0.01799 0.01696 0.00502 -0.02230 0.00720 36 1PZ -0.01926 0.00684 0.01319 -0.02453 0.01189 37 13 C 1S -0.00684 0.00322 0.30294 -0.46810 0.08475 38 1PX -0.00885 -0.00503 0.47920 -0.56385 0.10024 39 1PY -0.01762 0.00091 0.06375 -0.07628 0.14679 40 1PZ 0.01304 -0.01367 -0.14182 0.18815 -0.09187 41 14 C 1S -0.04039 -0.00902 -0.02569 0.01194 -0.00229 42 1PX -0.16913 -0.10748 -0.01039 -0.01651 -0.00877 43 1PY 0.11457 0.08846 -0.00486 0.01178 -0.02249 44 1PZ -0.13971 -0.08212 -0.00252 -0.00545 0.01632 45 15 C 1S 0.00601 0.00057 0.02761 -0.03011 0.00397 46 1PX 0.02339 0.01136 0.03896 -0.04128 0.00996 47 1PY -0.00841 -0.00893 0.02184 -0.02218 0.00501 48 1PZ 0.00835 0.00748 -0.02229 0.02538 -0.00150 49 16 C 1S -0.00253 -0.00076 0.00499 -0.00754 0.00244 50 1PX -0.00254 -0.00187 0.00040 -0.00083 0.00070 51 1PY -0.00032 0.00197 0.00134 -0.00234 -0.00001 52 1PZ 0.00396 0.00290 -0.00244 0.00432 -0.00145 53 17 H 1S 0.00468 -0.00127 -0.00759 0.01067 -0.00297 54 18 H 1S 0.00566 0.00060 -0.00910 0.01051 -0.00963 55 19 H 1S -0.03192 -0.01995 -0.00396 0.00134 -0.00003 56 20 H 1S -0.00196 -0.00140 0.00020 -0.00050 0.00008 57 21 H 1S -0.00581 -0.01386 0.00014 0.00810 -0.00876 58 22 H 1S -0.02006 0.03398 0.00840 0.00852 -0.00459 59 23 H 1S 0.00656 0.00445 0.00764 0.00522 0.01119 60 24 H 1S 0.04446 -0.01579 0.00137 -0.00687 0.00399 61 25 H 1S 0.00121 0.00257 0.00215 -0.00178 0.00752 62 26 H 1S -0.00139 -0.00093 0.00101 -0.00149 0.00059 63 27 H 1S 0.00192 0.00086 0.00505 -0.00570 0.00090 64 28 H 1S 0.02834 0.02116 -0.00379 0.00574 -0.00419 65 29 H 1S -0.01040 -0.02445 -0.01759 0.01599 -0.00675 66 30 H 1S -0.28369 -0.58568 -0.01255 -0.00367 0.02166 16 17 18 19 20 16 1PZ 1.03952 17 5 C 1S 0.02092 1.08260 18 1PX -0.00228 0.02032 1.03151 19 1PY -0.01112 0.05048 -0.02498 1.05712 20 1PZ 0.16501 -0.01185 -0.06737 0.02785 1.07966 21 6 C 1S -0.01135 0.19339 0.25340 -0.21167 0.28464 22 1PX -0.02288 -0.28503 -0.24422 0.24914 -0.33724 23 1PY -0.00300 0.18802 0.22926 -0.10075 0.22818 24 1PZ -0.00974 -0.27018 -0.30597 0.23784 -0.26017 25 7 H 1S 0.01508 -0.00549 -0.00837 0.00330 -0.00557 26 8 H 1S -0.03021 -0.00137 0.00322 0.00344 0.00572 27 9 H 1S -0.03137 0.51052 0.42956 0.14997 -0.70297 28 10 H 1S -0.01057 -0.00879 -0.00048 0.00756 -0.00715 29 11 C 1S 0.00528 0.00133 0.00008 0.00293 0.00148 30 1PX 0.00500 0.00244 0.00019 0.00550 0.00298 31 1PY 0.00571 0.00065 0.00042 0.00119 0.00017 32 1PZ -0.00292 -0.00036 0.00012 -0.00092 -0.00032 33 12 C 1S -0.01404 -0.00691 0.00343 -0.00864 -0.00632 34 1PX -0.01513 -0.00387 0.00043 -0.00383 -0.00319 35 1PY 0.03086 -0.00454 0.00451 -0.00185 0.00160 36 1PZ -0.03168 -0.00333 0.00337 0.00037 0.00043 37 13 C 1S 0.12871 -0.01006 0.02957 0.00059 -0.00512 38 1PX 0.27446 -0.01871 0.04108 0.01525 -0.00752 39 1PY -0.22207 -0.01646 0.01422 0.01305 0.01862 40 1PZ 0.57317 0.01349 -0.02259 -0.01645 -0.03484 41 14 C 1S 0.03483 0.02926 -0.04210 -0.03091 -0.01113 42 1PX 0.02078 0.04161 -0.05721 -0.04765 -0.02696 43 1PY -0.03322 0.00504 -0.00511 0.00105 0.01434 44 1PZ -0.02432 0.02799 -0.04488 -0.03285 -0.02179 45 15 C 1S -0.02689 -0.00526 0.00820 0.00576 0.00327 46 1PX -0.04614 -0.01089 0.01644 0.01207 0.00700 47 1PY -0.01095 -0.00285 0.00396 0.00271 0.00048 48 1PZ 0.00986 0.00211 -0.00373 -0.00236 -0.00018 49 16 C 1S 0.00380 -0.00114 0.00195 0.00052 -0.00002 50 1PX 0.00172 -0.00016 0.00026 -0.00029 -0.00037 51 1PY 0.00020 -0.00016 -0.00010 -0.00078 0.00000 52 1PZ -0.00971 0.00056 -0.00125 0.00007 0.00074 53 17 H 1S -0.00098 0.00026 -0.00058 -0.00050 -0.00031 54 18 H 1S 0.06127 0.00117 -0.00433 -0.00311 -0.00507 55 19 H 1S 0.00919 0.00738 -0.01105 -0.00891 -0.00550 56 20 H 1S -0.00093 0.00018 -0.00045 -0.00067 -0.00044 57 21 H 1S 0.05243 0.00443 -0.00076 -0.00562 -0.00382 58 22 H 1S 0.02412 0.03788 0.03252 -0.03369 0.04050 59 23 H 1S -0.00327 -0.00342 -0.00801 0.00707 -0.00054 60 24 H 1S 0.03163 0.51168 -0.27334 0.71843 0.33916 61 25 H 1S -0.06055 -0.00165 -0.00205 -0.00007 0.00589 62 26 H 1S -0.00200 -0.00055 0.00037 -0.00061 -0.00050 63 27 H 1S -0.00230 -0.00021 0.00065 0.00124 0.00057 64 28 H 1S -0.00485 -0.00237 0.00397 0.00365 0.00406 65 29 H 1S 0.07520 0.00617 -0.00801 -0.00860 -0.00657 66 30 H 1S 0.02985 0.00043 -0.00244 -0.00477 0.00237 21 22 23 24 25 21 6 C 1S 1.09381 22 1PX 0.03799 1.04757 23 1PY 0.00920 -0.00986 1.04920 24 1PZ 0.00394 -0.02902 0.07813 1.05254 25 7 H 1S 0.00227 0.00351 0.00031 -0.00949 0.86935 26 8 H 1S 0.00977 -0.01359 -0.01209 0.00923 0.04908 27 9 H 1S -0.00986 0.00670 0.00525 0.00337 0.00377 28 10 H 1S 0.51270 0.32892 0.57856 0.51839 -0.00964 29 11 C 1S 0.00061 -0.00075 0.00044 -0.00091 -0.00014 30 1PX 0.00140 -0.00188 0.00112 -0.00205 -0.00026 31 1PY 0.00035 -0.00035 0.00011 -0.00033 -0.00018 32 1PZ -0.00035 0.00039 -0.00030 0.00048 -0.00023 33 12 C 1S 0.00079 -0.00042 0.00029 -0.00027 -0.00042 34 1PX 0.00053 -0.00038 -0.00027 -0.00032 0.00146 35 1PY -0.00126 0.00010 -0.00001 -0.00009 -0.00101 36 1PZ 0.00128 -0.00274 0.00215 -0.00297 0.00141 37 13 C 1S 0.00967 -0.01308 0.00697 -0.01385 0.00018 38 1PX 0.00746 -0.00815 0.00691 -0.01106 -0.00050 39 1PY 0.01559 -0.02137 0.01258 -0.02075 0.00133 40 1PZ -0.03232 0.04591 -0.02388 0.04140 -0.00116 41 14 C 1S -0.00181 0.00549 -0.00319 0.00480 -0.00055 42 1PX 0.00914 0.00148 -0.00485 0.00231 -0.00527 43 1PY -0.00863 0.00065 0.00163 0.00165 0.00515 44 1PZ 0.01028 -0.00231 -0.00065 -0.00142 -0.00369 45 15 C 1S 0.00218 -0.00381 0.00272 -0.00399 0.00068 46 1PX 0.00281 -0.00622 0.00443 -0.00637 0.00134 47 1PY 0.00265 -0.00273 0.00094 -0.00215 -0.00050 48 1PZ -0.00252 0.00281 -0.00112 0.00236 0.00032 49 16 C 1S 0.00021 -0.00024 0.00027 -0.00041 -0.00008 50 1PX 0.00000 0.00016 0.00003 -0.00002 0.00040 51 1PY 0.00000 -0.00023 0.00009 -0.00010 0.00001 52 1PZ -0.00012 -0.00030 0.00051 -0.00034 0.00060 53 17 H 1S -0.00030 0.00051 -0.00041 0.00057 -0.00003 54 18 H 1S -0.00372 0.00542 -0.00325 0.00499 -0.00070 55 19 H 1S 0.00163 0.00066 -0.00136 0.00113 -0.00127 56 20 H 1S 0.00020 -0.00008 -0.00002 -0.00015 0.00157 57 21 H 1S 0.02331 -0.01374 -0.03788 0.02755 -0.02068 58 22 H 1S -0.01407 0.01635 0.00062 0.00516 0.01389 59 23 H 1S 0.50680 0.60702 -0.37742 -0.45549 0.06163 60 24 H 1S -0.00445 0.01362 -0.01122 0.00196 0.00523 61 25 H 1S 0.00340 -0.00567 0.00295 -0.00475 0.00910 62 26 H 1S 0.00018 -0.00022 0.00017 -0.00027 0.00024 63 27 H 1S 0.00026 -0.00052 0.00031 -0.00046 -0.00006 64 28 H 1S -0.00227 0.00032 0.00031 0.00023 0.00118 65 29 H 1S -0.00440 0.00724 -0.00450 0.00681 -0.00095 66 30 H 1S 0.00085 -0.00508 -0.00577 0.00300 0.00174 26 27 28 29 30 26 8 H 1S 0.87359 27 9 H 1S -0.00264 0.85933 28 10 H 1S -0.00392 0.01902 0.87885 29 11 C 1S -0.00032 0.00103 -0.00051 1.08600 30 1PX -0.00096 0.00156 -0.00113 -0.03868 1.01624 31 1PY 0.00018 0.00095 -0.00022 0.02689 -0.02472 32 1PZ 0.00009 -0.00067 0.00019 -0.00192 0.02912 33 12 C 1S 0.00422 0.00136 0.00098 0.20048 0.42361 34 1PX 0.00326 -0.00030 0.00059 -0.41054 -0.66351 35 1PY -0.00522 0.00286 -0.00045 -0.13641 -0.22165 36 1PZ -0.00485 -0.00149 -0.00108 0.07468 0.13189 37 13 C 1S 0.00255 0.03141 -0.00365 -0.00404 -0.00755 38 1PX 0.00759 0.05219 -0.00325 -0.00043 -0.00227 39 1PY -0.01249 -0.02113 -0.00741 -0.00092 -0.01723 40 1PZ 0.01986 0.04703 0.01428 0.00339 -0.00022 41 14 C 1S 0.00314 0.00056 0.00473 -0.02443 -0.01898 42 1PX 0.01538 0.00614 0.00570 0.00446 -0.01827 43 1PY -0.01530 -0.01122 -0.00016 -0.00887 -0.01546 44 1PZ 0.01068 -0.00070 0.00381 -0.01529 -0.01581 45 15 C 1S -0.00016 -0.00113 -0.00146 -0.00466 0.00202 46 1PX -0.00179 -0.00287 -0.00280 0.00632 -0.00041 47 1PY 0.00047 0.00066 -0.00111 -0.01022 0.00518 48 1PZ -0.00068 -0.00093 0.00095 0.00677 -0.00601 49 16 C 1S 0.00054 0.00103 -0.00014 0.20103 -0.00765 50 1PX 0.00068 0.00045 0.00009 0.03548 0.08334 51 1PY -0.00078 -0.00006 0.00000 0.41983 -0.02956 52 1PZ -0.00027 -0.00175 0.00007 -0.12913 0.00390 53 17 H 1S 0.00080 -0.00052 0.00023 0.51230 -0.30251 54 18 H 1S 0.00244 0.00719 0.00189 -0.00771 -0.00540 55 19 H 1S 0.00234 0.00154 0.00122 -0.00356 0.00038 56 20 H 1S -0.00020 0.00003 0.00001 0.00298 0.00244 57 21 H 1S 0.01699 0.00952 -0.00577 -0.00010 0.00015 58 22 H 1S -0.01862 -0.00612 0.00061 0.00004 0.00023 59 23 H 1S 0.00488 -0.02014 0.01448 0.00030 0.00053 60 24 H 1S 0.00765 0.02020 -0.01789 -0.00070 -0.00182 61 25 H 1S -0.00233 -0.00709 -0.00110 -0.00004 -0.01000 62 26 H 1S 0.00005 0.00015 0.00002 0.50638 -0.45280 63 27 H 1S -0.00027 -0.00010 -0.00025 -0.01018 -0.00785 64 28 H 1S -0.00301 -0.00205 -0.00045 0.03541 -0.00541 65 29 H 1S 0.00422 0.00860 0.00280 0.00970 0.00671 66 30 H 1S -0.01925 0.00738 0.00544 0.00222 0.00468 31 32 33 34 35 31 1PY 1.01251 32 1PZ 0.02999 1.12991 33 12 C 1S 0.10095 -0.08009 1.08137 34 1PX -0.19992 0.13245 0.00957 1.01039 35 1PY 0.02663 0.04447 0.04495 0.00411 1.06138 36 1PZ 0.03250 0.04850 0.01771 0.04857 -0.03685 37 13 C 1S 0.00360 0.01096 0.24587 0.24010 -0.36875 38 1PX 0.01054 -0.00008 -0.21257 -0.08902 0.27949 39 1PY 0.00554 0.01437 0.29610 0.26726 -0.30436 40 1PZ 0.00546 -0.00102 0.20612 0.18906 -0.30268 41 14 C 1S 0.01096 0.00032 -0.00586 -0.00256 0.02189 42 1PX -0.02204 0.01247 0.00479 -0.00028 0.02693 43 1PY -0.01245 0.00055 -0.01706 -0.01172 0.01904 44 1PZ 0.00781 0.00028 -0.00015 -0.01170 0.01736 45 15 C 1S 0.00447 0.01494 -0.01352 0.00441 0.01466 46 1PX -0.01049 -0.00831 -0.00557 -0.00380 0.00734 47 1PY 0.01958 -0.00605 -0.01323 0.00591 0.01401 48 1PZ 0.01230 0.01228 -0.00195 0.01220 -0.00199 49 16 C 1S -0.42725 0.10834 -0.00404 -0.00087 0.00822 50 1PX -0.04278 0.00768 -0.01431 0.01755 -0.00836 51 1PY -0.68276 0.21501 -0.00105 0.01454 0.01530 52 1PZ 0.22638 0.01919 -0.00636 -0.00481 0.00011 53 17 H 1S 0.47502 0.62799 -0.00982 0.00573 0.00824 54 18 H 1S 0.00598 0.00103 0.50659 -0.00185 0.70042 55 19 H 1S -0.00114 0.00145 0.00094 -0.00048 0.00146 56 20 H 1S 0.00593 -0.00937 -0.01040 0.01704 0.00083 57 21 H 1S -0.00038 -0.00011 -0.00281 -0.00191 0.00395 58 22 H 1S -0.00006 0.00000 0.00009 0.00007 0.00117 59 23 H 1S 0.00013 -0.00015 -0.00085 -0.00045 -0.00047 60 24 H 1S -0.00113 0.00041 0.00170 0.00953 0.00075 61 25 H 1S -0.00483 -0.00628 0.50414 0.38683 0.14379 62 26 H 1S 0.11348 -0.70631 -0.00026 0.00991 -0.00120 63 27 H 1S 0.00772 -0.00138 0.03672 -0.05666 -0.02088 64 28 H 1S -0.05702 0.00867 0.00419 -0.00133 -0.00467 65 29 H 1S -0.00400 0.00134 0.03127 0.02831 -0.04720 66 30 H 1S 0.00157 -0.00125 -0.00854 -0.00750 0.01131 36 37 38 39 40 36 1PZ 1.11357 37 13 C 1S -0.25213 1.09138 38 1PX 0.19844 -0.00606 0.96138 39 1PY -0.29709 0.02519 0.00369 0.95680 40 1PZ -0.05654 -0.00145 0.01973 -0.01484 0.99380 41 14 C 1S 0.00765 0.29455 -0.22704 -0.44201 -0.08701 42 1PX -0.02167 0.14671 0.03523 -0.39799 0.22986 43 1PY 0.04387 0.45672 -0.35843 -0.30526 -0.44742 44 1PZ -0.02302 0.10902 -0.03096 -0.33679 0.37085 45 15 C 1S 0.00342 -0.00349 0.00508 0.00954 -0.00750 46 1PX 0.00336 -0.00837 0.00649 0.03703 -0.02601 47 1PY 0.00192 -0.01389 0.00534 0.00332 0.03229 48 1PZ -0.00162 0.00587 -0.01523 0.00130 -0.02198 49 16 C 1S -0.01046 -0.02513 0.01622 0.00165 -0.00102 50 1PX -0.00416 -0.00742 0.00301 0.00088 0.01070 51 1PY -0.01025 -0.00597 0.00339 -0.02732 -0.01780 52 1PZ -0.00106 0.01969 -0.01411 -0.00830 -0.00825 53 17 H 1S -0.00053 0.03835 -0.02650 0.04088 0.01926 54 18 H 1S -0.46272 0.00072 -0.00015 0.02191 -0.03362 55 19 H 1S -0.00491 0.01558 -0.00165 -0.05539 0.05208 56 20 H 1S 0.00013 0.00155 -0.00072 -0.00628 0.00894 57 21 H 1S 0.00275 0.00415 0.00071 -0.00376 0.00377 58 22 H 1S 0.00185 0.00262 0.00271 0.00316 -0.00430 59 23 H 1S -0.00039 -0.00008 0.00118 -0.00163 0.00319 60 24 H 1S -0.00112 -0.01703 -0.02658 0.00872 -0.01745 61 25 H 1S 0.73438 -0.00009 0.01284 -0.00725 0.02655 62 26 H 1S 0.00476 -0.00010 0.00009 -0.00274 0.00552 63 27 H 1S 0.01237 0.00917 -0.00673 0.00066 0.00154 64 28 H 1S 0.00373 0.03034 -0.02866 0.00098 -0.07359 65 29 H 1S -0.02514 -0.01769 0.01613 0.03144 -0.00928 66 30 H 1S 0.00477 0.03886 0.05029 -0.01707 0.03349 41 42 43 44 45 41 14 C 1S 1.12885 42 1PX 0.01619 0.95480 43 1PY -0.02441 0.00061 0.97807 44 1PZ -0.05094 0.00269 0.02267 1.06161 45 15 C 1S 0.22827 -0.35971 -0.13670 0.20887 1.08423 46 1PX 0.39746 -0.41996 -0.24926 0.32311 -0.02259 47 1PY 0.18001 -0.27766 0.01407 0.11198 -0.03443 48 1PZ -0.19925 0.31458 0.09377 -0.05114 -0.00794 49 16 C 1S -0.00031 -0.00206 -0.00206 -0.00905 0.19989 50 1PX -0.01071 0.00697 0.01636 -0.00809 0.14539 51 1PY -0.00302 0.00044 0.00159 0.01862 -0.24625 52 1PZ -0.00215 -0.00710 -0.00567 0.00889 -0.33608 53 17 H 1S 0.00922 -0.00317 0.00165 0.00457 0.03657 54 18 H 1S 0.02856 0.05745 -0.00882 0.05257 0.00445 55 19 H 1S -0.00673 -0.02415 0.02113 -0.02062 0.50295 56 20 H 1S -0.00177 -0.00499 0.00616 -0.00423 -0.00010 57 21 H 1S -0.00188 -0.03259 0.02718 -0.01965 0.00255 58 22 H 1S -0.00235 -0.01105 0.00916 -0.00873 0.00063 59 23 H 1S 0.00201 0.00463 -0.00256 0.00337 -0.00051 60 24 H 1S -0.00198 -0.01378 0.01645 -0.00939 0.00107 61 25 H 1S 0.02032 -0.02470 0.06378 -0.03110 0.00153 62 26 H 1S 0.00114 -0.00543 0.00780 -0.00331 -0.01027 63 27 H 1S 0.03598 -0.03983 -0.02210 0.03131 -0.00974 64 28 H 1S 0.00393 0.03089 -0.03194 0.02174 0.50404 65 29 H 1S 0.58236 0.21597 -0.36281 -0.66195 -0.02068 66 30 H 1S 0.00110 -0.00945 0.02029 -0.00535 0.00159 46 47 48 49 50 46 1PX 1.05749 47 1PY -0.01434 1.07309 48 1PZ 0.06017 -0.03576 1.06298 49 16 C 1S -0.12426 0.27567 0.31857 1.08597 50 1PX 0.00014 0.16175 0.18568 -0.01682 1.11753 51 1PY 0.14145 -0.20504 -0.35741 -0.01258 0.01098 52 1PZ 0.18160 -0.37607 -0.38418 0.04223 0.04491 53 17 H 1S -0.01861 0.04036 0.04303 -0.01019 -0.00325 54 18 H 1S -0.00219 0.00570 -0.00117 0.03499 0.00887 55 19 H 1S -0.61760 -0.07077 -0.56746 -0.00014 0.00462 56 20 H 1S -0.00054 -0.00086 -0.01056 0.50616 0.49840 57 21 H 1S 0.01140 -0.00343 0.00547 -0.00043 0.00164 58 22 H 1S 0.00205 0.00022 -0.00005 -0.00011 -0.00022 59 23 H 1S -0.00113 0.00004 -0.00001 -0.00010 -0.00006 60 24 H 1S 0.00267 -0.00088 0.00078 -0.00079 -0.00031 61 25 H 1S 0.00445 -0.00168 0.00214 -0.00275 -0.00078 62 26 H 1S 0.00423 -0.00606 -0.01540 0.00282 0.00727 63 27 H 1S -0.00086 -0.00967 -0.00453 0.51255 -0.80089 64 28 H 1S 0.17142 -0.75663 0.31901 -0.00725 -0.00341 65 29 H 1S -0.02458 -0.01465 0.01054 0.03348 0.02302 66 30 H 1S 0.00430 0.00086 -0.00056 -0.00023 -0.00095 51 52 53 54 55 51 1PY 0.98753 52 1PZ -0.02012 1.05151 53 17 H 1S -0.00460 0.00955 0.87739 54 18 H 1S 0.05610 -0.01072 0.00775 0.85969 55 19 H 1S 0.00640 0.01039 0.00240 0.00989 0.86105 56 20 H 1S -0.12433 0.67318 -0.00467 0.00627 0.06010 57 21 H 1S 0.00031 0.00173 -0.00039 0.00057 -0.00758 58 22 H 1S 0.00022 0.00036 -0.00017 -0.00085 -0.00211 59 23 H 1S -0.00009 -0.00020 -0.00002 0.00039 0.00091 60 24 H 1S 0.00041 0.00119 0.00066 0.00602 -0.00294 61 25 H 1S 0.00190 -0.00191 -0.01578 0.02273 -0.00521 62 26 H 1S -0.00894 0.00238 0.01589 -0.01485 0.01050 63 27 H 1S -0.19229 0.18195 -0.00514 -0.01174 -0.01505 64 28 H 1S -0.00429 0.00509 -0.01168 -0.00273 0.02549 65 29 H 1S -0.03654 -0.04468 0.00675 -0.00777 -0.00388 66 30 H 1S 0.00188 0.00012 -0.00181 0.00514 -0.00213 56 57 58 59 60 56 20 H 1S 0.86744 57 21 H 1S 0.00701 0.85930 58 22 H 1S -0.00013 0.02227 0.87945 59 23 H 1S 0.00005 0.00285 -0.00956 0.87117 60 24 H 1S -0.00011 -0.00211 -0.00314 0.05184 0.86371 61 25 H 1S 0.01023 0.00177 0.00038 -0.00022 0.01466 62 26 H 1S 0.06360 0.00010 0.00008 -0.00007 0.00017 63 27 H 1S 0.01539 0.00037 0.00021 0.00001 0.00012 64 28 H 1S -0.01399 0.01937 0.00222 -0.00071 0.00342 65 29 H 1S 0.00236 0.00139 -0.00176 0.00088 -0.00492 66 30 H 1S -0.00028 0.05712 -0.00332 0.00601 0.00214 61 62 63 64 65 61 25 H 1S 0.85862 62 26 H 1S 0.06004 0.86701 63 27 H 1S 0.00218 -0.00459 0.87831 64 28 H 1S 0.00967 0.00611 0.00609 0.86001 65 29 H 1S -0.00275 0.00036 -0.01137 0.00554 0.85375 66 30 H 1S -0.00534 -0.00022 0.00117 0.00365 0.01867 66 66 30 H 1S 0.87511 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09497 2 1PX 0.00000 1.08412 3 1PY 0.00000 0.00000 1.02491 4 1PZ 0.00000 0.00000 0.00000 1.04595 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08655 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 6 7 8 9 10 6 1PX 1.09763 7 1PY 0.00000 1.04506 8 1PZ 0.00000 0.00000 1.01010 9 3 C 1S 0.00000 0.00000 0.00000 1.13358 10 1PX 0.00000 0.00000 0.00000 0.00000 1.03944 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 11 12 13 14 15 11 1PY 1.01456 12 1PZ 0.00000 0.99612 13 4 C 1S 0.00000 0.00000 1.09570 14 1PX 0.00000 0.00000 0.00000 0.94970 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97653 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 16 17 18 19 20 16 1PZ 1.03952 17 5 C 1S 0.00000 1.08260 18 1PX 0.00000 0.00000 1.03151 19 1PY 0.00000 0.00000 0.00000 1.05712 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07966 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 21 22 23 24 25 21 6 C 1S 1.09381 22 1PX 0.00000 1.04757 23 1PY 0.00000 0.00000 1.04920 24 1PZ 0.00000 0.00000 0.00000 1.05254 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86935 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 26 27 28 29 30 26 8 H 1S 0.87359 27 9 H 1S 0.00000 0.85933 28 10 H 1S 0.00000 0.00000 0.87885 29 11 C 1S 0.00000 0.00000 0.00000 1.08600 30 1PX 0.00000 0.00000 0.00000 0.00000 1.01624 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 31 32 33 34 35 31 1PY 1.01251 32 1PZ 0.00000 1.12991 33 12 C 1S 0.00000 0.00000 1.08137 34 1PX 0.00000 0.00000 0.00000 1.01039 35 1PY 0.00000 0.00000 0.00000 0.00000 1.06138 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 36 37 38 39 40 36 1PZ 1.11357 37 13 C 1S 0.00000 1.09138 38 1PX 0.00000 0.00000 0.96138 39 1PY 0.00000 0.00000 0.00000 0.95680 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.99380 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 41 42 43 44 45 41 14 C 1S 1.12885 42 1PX 0.00000 0.95480 43 1PY 0.00000 0.00000 0.97807 44 1PZ 0.00000 0.00000 0.00000 1.06161 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.08423 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 46 47 48 49 50 46 1PX 1.05749 47 1PY 0.00000 1.07309 48 1PZ 0.00000 0.00000 1.06298 49 16 C 1S 0.00000 0.00000 0.00000 1.08597 50 1PX 0.00000 0.00000 0.00000 0.00000 1.11753 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 51 52 53 54 55 51 1PY 0.98753 52 1PZ 0.00000 1.05151 53 17 H 1S 0.00000 0.00000 0.87739 54 18 H 1S 0.00000 0.00000 0.00000 0.85969 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.86105 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 0.86744 57 21 H 1S 0.00000 0.85930 58 22 H 1S 0.00000 0.00000 0.87945 59 23 H 1S 0.00000 0.00000 0.00000 0.87117 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.86371 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 0.85862 62 26 H 1S 0.00000 0.86701 63 27 H 1S 0.00000 0.00000 0.87831 64 28 H 1S 0.00000 0.00000 0.00000 0.86001 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.85375 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.87511 Gross orbital populations: 1 1 1 C 1S 1.09497 2 1PX 1.08412 3 1PY 1.02491 4 1PZ 1.04595 5 2 C 1S 1.08655 6 1PX 1.09763 7 1PY 1.04506 8 1PZ 1.01010 9 3 C 1S 1.13358 10 1PX 1.03944 11 1PY 1.01456 12 1PZ 0.99612 13 4 C 1S 1.09570 14 1PX 0.94970 15 1PY 0.97653 16 1PZ 1.03952 17 5 C 1S 1.08260 18 1PX 1.03151 19 1PY 1.05712 20 1PZ 1.07966 21 6 C 1S 1.09381 22 1PX 1.04757 23 1PY 1.04920 24 1PZ 1.05254 25 7 H 1S 0.86935 26 8 H 1S 0.87359 27 9 H 1S 0.85933 28 10 H 1S 0.87885 29 11 C 1S 1.08600 30 1PX 1.01624 31 1PY 1.01251 32 1PZ 1.12991 33 12 C 1S 1.08137 34 1PX 1.01039 35 1PY 1.06138 36 1PZ 1.11357 37 13 C 1S 1.09138 38 1PX 0.96138 39 1PY 0.95680 40 1PZ 0.99380 41 14 C 1S 1.12885 42 1PX 0.95480 43 1PY 0.97807 44 1PZ 1.06161 45 15 C 1S 1.08423 46 1PX 1.05749 47 1PY 1.07309 48 1PZ 1.06298 49 16 C 1S 1.08597 50 1PX 1.11753 51 1PY 0.98753 52 1PZ 1.05151 53 17 H 1S 0.87739 54 18 H 1S 0.85969 55 19 H 1S 0.86105 56 20 H 1S 0.86744 57 21 H 1S 0.85930 58 22 H 1S 0.87945 59 23 H 1S 0.87117 60 24 H 1S 0.86371 61 25 H 1S 0.85862 62 26 H 1S 0.86701 63 27 H 1S 0.87831 64 28 H 1S 0.86001 65 29 H 1S 0.85375 66 30 H 1S 0.87511 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.249957 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.239344 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.183694 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.061444 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.250890 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243126 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.869346 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.873589 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859331 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878846 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.244658 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.266717 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 4.003364 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.123341 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.277784 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.242547 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.877387 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859688 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.861052 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867443 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859300 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.879450 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871173 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863707 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.858624 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.867015 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.878313 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.860011 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.853751 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875109 Mulliken charges: 1 1 C -0.249957 2 C -0.239344 3 C -0.183694 4 C -0.061444 5 C -0.250890 6 C -0.243126 7 H 0.130654 8 H 0.126411 9 H 0.140669 10 H 0.121154 11 C -0.244658 12 C -0.266717 13 C -0.003364 14 C -0.123341 15 C -0.277784 16 C -0.242547 17 H 0.122613 18 H 0.140312 19 H 0.138948 20 H 0.132557 21 H 0.140700 22 H 0.120550 23 H 0.128827 24 H 0.136293 25 H 0.141376 26 H 0.132985 27 H 0.121687 28 H 0.139989 29 H 0.146249 30 H 0.124891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001247 2 C 0.027768 3 C -0.058803 4 C -0.061444 5 C 0.026072 6 C 0.006855 11 C 0.010940 12 C 0.014971 13 C -0.003364 14 C 0.022909 15 C 0.001153 16 C 0.011697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1488 Y= 0.0425 Z= 0.9406 Tot= 0.9532 N-N= 4.165500834675D+02 E-N=-7.493160831632D+02 KE=-4.355699850308D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096766 -1.165213 2 O -1.060287 -1.128002 3 O -0.979941 -1.037332 4 O -0.960404 -1.028354 5 O -0.936035 -1.004578 6 O -0.879496 -0.942630 7 O -0.808136 -0.861924 8 O -0.787428 -0.841107 9 O -0.746778 -0.811138 10 O -0.729539 -0.785842 11 O -0.656260 -0.722223 12 O -0.619996 -0.666321 13 O -0.600921 -0.641293 14 O -0.580972 -0.629585 15 O -0.564361 -0.614931 16 O -0.551970 -0.579114 17 O -0.527372 -0.575232 18 O -0.526710 -0.568741 19 O -0.502930 -0.542385 20 O -0.491363 -0.522674 21 O -0.481915 -0.521016 22 O -0.467570 -0.497491 23 O -0.463378 -0.509554 24 O -0.460292 -0.502379 25 O -0.445003 -0.509672 26 O -0.433191 -0.482496 27 O -0.428837 -0.465092 28 O -0.417727 -0.473945 29 O -0.416593 -0.462660 30 O -0.404729 -0.449168 31 O -0.392966 -0.455806 32 O -0.329742 -0.412672 33 O -0.273569 -0.367929 34 V 0.006231 -0.332380 35 V 0.064690 -0.299456 36 V 0.150792 -0.218382 37 V 0.152221 -0.220565 38 V 0.154120 -0.223036 39 V 0.158273 -0.212590 40 V 0.159406 -0.228673 41 V 0.167693 -0.225256 42 V 0.174009 -0.229648 43 V 0.178794 -0.218924 44 V 0.184149 -0.246988 45 V 0.189282 -0.221034 46 V 0.204826 -0.246550 47 V 0.209604 -0.259340 48 V 0.211065 -0.262560 49 V 0.212298 -0.259913 50 V 0.213263 -0.252347 51 V 0.218266 -0.241081 52 V 0.223591 -0.252333 53 V 0.224925 -0.256946 54 V 0.226429 -0.245539 55 V 0.230234 -0.242779 56 V 0.231409 -0.254298 57 V 0.236835 -0.265444 58 V 0.238555 -0.271451 59 V 0.240598 -0.266706 60 V 0.241489 -0.271317 61 V 0.242007 -0.266864 62 V 0.243842 -0.267481 63 V 0.244528 -0.276805 64 V 0.245180 -0.262238 65 V 0.251028 -0.247064 66 V 0.253001 -0.244078 Total kinetic energy from orbitals=-4.355699850308D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FTS|RPM6|ZDO|C12H18|HNT14|09-Mar-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-2.3618329798,-0 .3154008427,-1.1095886294|C,-1.647359508,-1.4103795909,-0.2480537963|C ,-1.2736708329,-0.743837735,1.0387318431|C,-0.754043706,0.5740418756,0 .8180228791|C,-1.7684747847,1.6218854948,0.5548188616|C,-2.8560810218, 0.9288912363,-0.3278261456|H,-1.6528708101,0.0214072975,-1.888854965|H ,-2.3213271262,-2.2653625618,-0.0672626284|H,-2.2267981021,2.016541097 7,1.4794930394|H,-3.2631357058,1.6627192548,-1.0443421439|C,2.80151387 77,0.6886773716,-0.6601496509|C,1.4286536344,1.3173228817,-0.365790909 3|C,0.5974273335,0.4342607393,0.5060625467|C,1.0352875671,-0.798940580 9,1.0128004401|C,2.1437749422,-1.5466350002,0.3403841333|C,2.673540178 1,-0.8216780282,-0.9092406706|H,3.2628769256,1.182139563,-1.5341094085 |H,1.557212577,2.3060430511,0.1182441753|H,2.973735983,-1.7062418201,1 .0602329861|H,1.9872892435,-0.9985139243,-1.7597806035|H,-0.7826149993 ,-1.8076576565,-0.807995831|H,-3.2194799875,-0.771024077,-1.6328385805 |H,-3.6941497959,0.6251010128,0.3265181938|H,-1.3246043553,2.485638563 6,0.0288495297|H,0.8888373984,1.5109846724,-1.3155993585|H,3.483372361 7,0.8668126717,0.1935679416|H,3.6506968247,-1.2439173072,-1.2042853416 |H,1.7877096143,-2.5607062695,0.0638579872|H,0.7521695475,-1.173203168 2,1.9921576881|H,-1.8769802931,-0.9688622215,1.9060994182||Version=EM6 4W-G09RevD.01|State=1-A|HF=0.0903657|RMSD=5.179e-009|RMSF=3.913e-006|D ipole=0.0396183,-0.0277465,-0.3719039|PG=C01 [X(C12H18)]||@ ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 15:40:09 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3618329798,-0.3154008427,-1.1095886294 C,0,-1.647359508,-1.4103795909,-0.2480537963 C,0,-1.2736708329,-0.743837735,1.0387318431 C,0,-0.754043706,0.5740418756,0.8180228791 C,0,-1.7684747847,1.6218854948,0.5548188616 C,0,-2.8560810218,0.9288912363,-0.3278261456 H,0,-1.6528708101,0.0214072975,-1.888854965 H,0,-2.3213271262,-2.2653625618,-0.0672626284 H,0,-2.2267981021,2.0165410977,1.4794930394 H,0,-3.2631357058,1.6627192548,-1.0443421439 C,0,2.8015138777,0.6886773716,-0.6601496509 C,0,1.4286536344,1.3173228817,-0.3657909093 C,0,0.5974273335,0.4342607393,0.5060625467 C,0,1.0352875671,-0.7989405809,1.0128004401 C,0,2.1437749422,-1.5466350002,0.3403841333 C,0,2.6735401781,-0.8216780282,-0.9092406706 H,0,3.2628769256,1.182139563,-1.5341094085 H,0,1.557212577,2.3060430511,0.1182441753 H,0,2.973735983,-1.7062418201,1.0602329861 H,0,1.9872892435,-0.9985139243,-1.7597806035 H,0,-0.7826149993,-1.8076576565,-0.807995831 H,0,-3.2194799875,-0.771024077,-1.6328385805 H,0,-3.6941497959,0.6251010128,0.3265181938 H,0,-1.3246043553,2.4856385636,0.0288495297 H,0,0.8888373984,1.5109846724,-1.3155993585 H,0,3.4833723617,0.8668126717,0.1935679416 H,0,3.6506968247,-1.2439173072,-1.2042853416 H,0,1.7877096143,-2.5607062695,0.0638579872 H,0,0.7521695475,-1.1732031682,1.9921576881 H,0,-1.8769802931,-0.9688622215,1.9060994182 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5658 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5504 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.106 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.1032 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4966 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1036 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.1042 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4337 calculate D2E/DX2 analytically ! ! R9 R(3,30) 1.0803 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.482 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.394 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5628 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.1049 calculate D2E/DX2 analytically ! ! R14 R(5,24) 1.1044 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.1034 calculate D2E/DX2 analytically ! ! R16 R(6,23) 1.1058 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5384 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.5361 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.1046 calculate D2E/DX2 analytically ! ! R20 R(11,26) 1.107 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.4936 calculate D2E/DX2 analytically ! ! R22 R(12,18) 1.1083 calculate D2E/DX2 analytically ! ! R23 R(12,25) 1.1095 calculate D2E/DX2 analytically ! ! R24 R(13,14) 1.4033 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.4966 calculate D2E/DX2 analytically ! ! R26 R(14,29) 1.086 calculate D2E/DX2 analytically ! ! R27 R(15,16) 1.5388 calculate D2E/DX2 analytically ! ! R28 R(15,19) 1.1102 calculate D2E/DX2 analytically ! ! R29 R(15,28) 1.1098 calculate D2E/DX2 analytically ! ! R30 R(16,20) 1.1071 calculate D2E/DX2 analytically ! ! R31 R(16,27) 1.1046 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.4212 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 107.9466 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 109.0811 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.3734 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 108.8326 calculate D2E/DX2 analytically ! ! A6 A(7,1,22) 106.8535 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 105.9961 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 110.6863 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 109.2657 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.8965 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 113.6238 calculate D2E/DX2 analytically ! ! A12 A(8,2,21) 106.4164 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.5634 calculate D2E/DX2 analytically ! ! A14 A(2,3,30) 117.2677 calculate D2E/DX2 analytically ! ! A15 A(4,3,30) 121.1646 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 115.4153 calculate D2E/DX2 analytically ! ! A17 A(3,4,13) 107.0765 calculate D2E/DX2 analytically ! ! A18 A(5,4,13) 134.0076 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 105.2574 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 112.8208 calculate D2E/DX2 analytically ! ! A21 A(4,5,24) 111.2508 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 110.0215 calculate D2E/DX2 analytically ! ! A23 A(6,5,24) 110.9492 calculate D2E/DX2 analytically ! ! A24 A(9,5,24) 106.6137 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 114.7605 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 108.8996 calculate D2E/DX2 analytically ! ! A27 A(1,6,23) 108.6324 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 109.1826 calculate D2E/DX2 analytically ! ! A29 A(5,6,23) 108.3646 calculate D2E/DX2 analytically ! ! A30 A(10,6,23) 106.7 calculate D2E/DX2 analytically ! ! A31 A(12,11,16) 111.0066 calculate D2E/DX2 analytically ! ! A32 A(12,11,17) 109.9726 calculate D2E/DX2 analytically ! ! A33 A(12,11,26) 109.6548 calculate D2E/DX2 analytically ! ! A34 A(16,11,17) 110.227 calculate D2E/DX2 analytically ! ! A35 A(16,11,26) 109.5473 calculate D2E/DX2 analytically ! ! A36 A(17,11,26) 106.3205 calculate D2E/DX2 analytically ! ! A37 A(11,12,13) 111.5146 calculate D2E/DX2 analytically ! ! A38 A(11,12,18) 110.1571 calculate D2E/DX2 analytically ! ! A39 A(11,12,25) 109.9811 calculate D2E/DX2 analytically ! ! A40 A(13,12,18) 109.6973 calculate D2E/DX2 analytically ! ! A41 A(13,12,25) 109.398 calculate D2E/DX2 analytically ! ! A42 A(18,12,25) 105.9373 calculate D2E/DX2 analytically ! ! A43 A(4,13,12) 127.6528 calculate D2E/DX2 analytically ! ! A44 A(4,13,14) 108.0472 calculate D2E/DX2 analytically ! ! A45 A(12,13,14) 123.8276 calculate D2E/DX2 analytically ! ! A46 A(13,14,15) 120.5228 calculate D2E/DX2 analytically ! ! A47 A(13,14,29) 123.172 calculate D2E/DX2 analytically ! ! A48 A(15,14,29) 115.2195 calculate D2E/DX2 analytically ! ! A49 A(14,15,16) 112.6119 calculate D2E/DX2 analytically ! ! A50 A(14,15,19) 109.5244 calculate D2E/DX2 analytically ! ! A51 A(14,15,28) 109.3183 calculate D2E/DX2 analytically ! ! A52 A(16,15,19) 109.6896 calculate D2E/DX2 analytically ! ! A53 A(16,15,28) 109.7923 calculate D2E/DX2 analytically ! ! A54 A(19,15,28) 105.6678 calculate D2E/DX2 analytically ! ! A55 A(11,16,15) 111.1143 calculate D2E/DX2 analytically ! ! A56 A(11,16,20) 109.4679 calculate D2E/DX2 analytically ! ! A57 A(11,16,27) 110.2098 calculate D2E/DX2 analytically ! ! A58 A(15,16,20) 109.5876 calculate D2E/DX2 analytically ! ! A59 A(15,16,27) 109.9609 calculate D2E/DX2 analytically ! ! A60 A(20,16,27) 106.3846 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -17.1294 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 103.1929 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,21) -139.9356 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 104.2559 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -135.4218 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,21) -18.5502 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -139.9901 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,8) -19.6678 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,21) 97.2038 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 52.6105 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,10) 175.3197 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,23) -68.8331 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -68.5443 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,10) 54.1649 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,23) 170.012 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) 175.603 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,10) -61.6878 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,23) 54.1593 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -42.0913 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,30) 103.9765 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) -162.2767 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,30) -16.209 calculate D2E/DX2 analytically ! ! D23 D(21,2,3,4) 77.9101 calculate D2E/DX2 analytically ! ! D24 D(21,2,3,30) -136.0222 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 78.5707 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,13) -83.3518 calculate D2E/DX2 analytically ! ! D27 D(30,3,4,5) -65.9882 calculate D2E/DX2 analytically ! ! D28 D(30,3,4,13) 132.0893 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -38.0865 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 81.9001 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,24) -158.3329 calculate D2E/DX2 analytically ! ! D32 D(13,4,5,6) 117.5573 calculate D2E/DX2 analytically ! ! D33 D(13,4,5,9) -122.4561 calculate D2E/DX2 analytically ! ! D34 D(13,4,5,24) -2.6891 calculate D2E/DX2 analytically ! ! D35 D(3,4,13,12) 150.0323 calculate D2E/DX2 analytically ! ! D36 D(3,4,13,14) -22.2426 calculate D2E/DX2 analytically ! ! D37 D(5,4,13,12) -7.0334 calculate D2E/DX2 analytically ! ! D38 D(5,4,13,14) -179.3083 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -23.0147 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,10) -145.5713 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,23) 98.5751 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) -144.8362 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,10) 92.6072 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,23) -23.2464 calculate D2E/DX2 analytically ! ! D45 D(24,5,6,1) 97.4305 calculate D2E/DX2 analytically ! ! D46 D(24,5,6,10) -25.1261 calculate D2E/DX2 analytically ! ! D47 D(24,5,6,23) -140.9797 calculate D2E/DX2 analytically ! ! D48 D(16,11,12,13) 40.0831 calculate D2E/DX2 analytically ! ! D49 D(16,11,12,18) 162.1315 calculate D2E/DX2 analytically ! ! D50 D(16,11,12,25) -81.4641 calculate D2E/DX2 analytically ! ! D51 D(17,11,12,13) 162.3328 calculate D2E/DX2 analytically ! ! D52 D(17,11,12,18) -75.6188 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,25) 40.7857 calculate D2E/DX2 analytically ! ! D54 D(26,11,12,13) -81.097 calculate D2E/DX2 analytically ! ! D55 D(26,11,12,18) 40.9514 calculate D2E/DX2 analytically ! ! D56 D(26,11,12,25) 157.3559 calculate D2E/DX2 analytically ! ! D57 D(12,11,16,15) -62.7135 calculate D2E/DX2 analytically ! ! D58 D(12,11,16,20) 58.4625 calculate D2E/DX2 analytically ! ! D59 D(12,11,16,27) 175.1385 calculate D2E/DX2 analytically ! ! D60 D(17,11,16,15) 175.1848 calculate D2E/DX2 analytically ! ! D61 D(17,11,16,20) -63.6392 calculate D2E/DX2 analytically ! ! D62 D(17,11,16,27) 53.0368 calculate D2E/DX2 analytically ! ! D63 D(26,11,16,15) 58.5298 calculate D2E/DX2 analytically ! ! D64 D(26,11,16,20) 179.7057 calculate D2E/DX2 analytically ! ! D65 D(26,11,16,27) -63.6182 calculate D2E/DX2 analytically ! ! D66 D(11,12,13,4) -169.8022 calculate D2E/DX2 analytically ! ! D67 D(11,12,13,14) 1.3476 calculate D2E/DX2 analytically ! ! D68 D(18,12,13,4) 67.8844 calculate D2E/DX2 analytically ! ! D69 D(18,12,13,14) -120.9658 calculate D2E/DX2 analytically ! ! D70 D(25,12,13,4) -47.9174 calculate D2E/DX2 analytically ! ! D71 D(25,12,13,14) 123.2324 calculate D2E/DX2 analytically ! ! D72 D(4,13,14,15) 150.2831 calculate D2E/DX2 analytically ! ! D73 D(4,13,14,29) -42.2073 calculate D2E/DX2 analytically ! ! D74 D(12,13,14,15) -22.3564 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,29) 145.1532 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,16) -0.8569 calculate D2E/DX2 analytically ! ! D77 D(13,14,15,19) 121.4828 calculate D2E/DX2 analytically ! ! D78 D(13,14,15,28) -123.1805 calculate D2E/DX2 analytically ! ! D79 D(29,14,15,16) -169.314 calculate D2E/DX2 analytically ! ! D80 D(29,14,15,19) -46.9743 calculate D2E/DX2 analytically ! ! D81 D(29,14,15,28) 68.3625 calculate D2E/DX2 analytically ! ! D82 D(14,15,16,11) 41.9104 calculate D2E/DX2 analytically ! ! D83 D(14,15,16,20) -79.1953 calculate D2E/DX2 analytically ! ! D84 D(14,15,16,27) 164.2028 calculate D2E/DX2 analytically ! ! D85 D(19,15,16,11) -80.3363 calculate D2E/DX2 analytically ! ! D86 D(19,15,16,20) 158.558 calculate D2E/DX2 analytically ! ! D87 D(19,15,16,27) 41.9562 calculate D2E/DX2 analytically ! ! D88 D(28,15,16,11) 163.9665 calculate D2E/DX2 analytically ! ! D89 D(28,15,16,20) 42.8608 calculate D2E/DX2 analytically ! ! D90 D(28,15,16,27) -73.7411 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 -2.361833 -0.315401 -1.109589 2 6 0 -1.647360 -1.410380 -0.248054 3 6 0 -1.273671 -0.743838 1.038732 4 6 0 -0.754044 0.574042 0.818023 5 6 0 -1.768475 1.621885 0.554819 6 6 0 -2.856081 0.928891 -0.327826 7 1 0 -1.652871 0.021407 -1.888855 8 1 0 -2.321327 -2.265363 -0.067263 9 1 0 -2.226798 2.016541 1.479493 10 1 0 -3.263136 1.662719 -1.044342 11 6 0 2.801514 0.688677 -0.660150 12 6 0 1.428654 1.317323 -0.365791 13 6 0 0.597427 0.434261 0.506063 14 6 0 1.035288 -0.798941 1.012800 15 6 0 2.143775 -1.546635 0.340384 16 6 0 2.673540 -0.821678 -0.909241 17 1 0 3.262877 1.182140 -1.534109 18 1 0 1.557213 2.306043 0.118244 19 1 0 2.973736 -1.706242 1.060233 20 1 0 1.987289 -0.998514 -1.759781 21 1 0 -0.782615 -1.807658 -0.807996 22 1 0 -3.219480 -0.771024 -1.632839 23 1 0 -3.694150 0.625101 0.326518 24 1 0 -1.324604 2.485639 0.028850 25 1 0 0.888837 1.510985 -1.315599 26 1 0 3.483372 0.866813 0.193568 27 1 0 3.650697 -1.243917 -1.204285 28 1 0 1.787710 -2.560706 0.063858 29 1 0 0.752170 -1.173203 1.992158 30 1 0 -1.876980 -0.968862 1.906099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565788 0.000000 3 C 2.446004 1.496576 0.000000 4 C 2.663040 2.423316 1.433712 0.000000 5 C 2.622099 3.139093 2.464883 1.482000 0.000000 6 C 1.550386 2.634304 2.677597 2.420217 1.562751 7 H 1.106039 2.177676 3.049616 2.905251 2.923429 8 H 2.211433 1.103591 2.153101 3.361893 3.975340 9 H 3.487052 3.881231 2.953373 2.165029 1.104914 10 H 2.174756 3.562126 3.753490 3.308952 2.189291 11 C 5.279235 4.936430 4.641705 3.852288 4.819940 12 C 4.193663 4.112916 3.677448 2.591920 3.340945 13 C 3.453917 3.001742 2.274348 1.394034 2.647701 14 C 4.034696 3.026583 2.309761 2.263786 3.732456 15 C 4.890691 3.838948 3.579261 3.622535 5.038968 16 C 5.064725 4.410659 4.402401 4.084092 5.276928 17 H 5.836112 5.699607 5.559601 4.694461 5.465482 18 H 4.872213 4.920900 4.261804 2.971771 3.423283 19 H 5.925442 4.811826 4.355129 4.376608 5.815534 20 H 4.450197 3.957982 4.304694 4.078346 5.131240 21 H 2.193563 1.104150 2.187065 2.883964 3.819810 22 H 1.103151 2.190426 3.305178 3.727506 3.552081 23 H 2.173020 2.943241 2.870533 2.981343 2.180350 24 H 3.196515 3.919159 3.384076 2.145352 1.104416 25 H 3.734298 4.013268 3.911974 2.851186 3.251472 26 H 6.104283 5.630723 5.092932 4.293175 5.318133 27 H 6.084540 5.386231 5.434207 5.176528 6.377672 28 H 4.861798 3.635965 3.690995 4.105596 5.511947 29 H 4.478132 3.291282 2.279782 2.588462 4.028909 30 H 3.123535 2.210891 1.080252 2.196691 2.923988 6 7 8 9 10 6 C 0.000000 7 H 2.169805 0.000000 8 H 3.249171 2.999058 0.000000 9 H 2.201223 3.956731 4.553689 0.000000 10 H 1.103446 2.449502 4.155901 2.751169 0.000000 11 C 5.672435 4.668673 5.943178 5.623630 6.154375 12 C 4.302473 3.673542 5.194912 4.154071 4.753169 13 C 3.587025 3.312087 4.016939 3.380448 4.337835 14 C 4.463791 4.039650 3.818873 4.334275 5.363585 15 C 5.619012 4.673626 4.540912 5.752886 6.438331 16 C 5.829172 4.515337 5.267053 6.146125 6.436972 17 H 6.241867 5.063370 6.724600 6.317797 6.561987 18 H 4.644641 4.421837 5.997936 4.031817 5.000123 19 H 6.546556 5.752163 5.442569 6.409403 7.394437 20 H 5.405888 3.782547 4.799343 6.110809 5.929669 21 H 3.466774 2.295883 1.767997 4.684311 4.272278 22 H 2.173667 1.774192 2.343236 4.294478 2.504264 23 H 1.105809 3.072319 3.224048 2.327784 1.772479 24 H 2.212713 3.139711 4.855379 1.771545 2.363650 25 H 3.916496 3.001290 5.111194 4.216078 4.163590 26 H 6.361161 5.606442 6.600992 5.965025 6.905162 27 H 6.915738 5.495226 6.164515 7.237279 7.501680 28 H 5.821984 4.724192 4.121723 6.250719 6.676561 29 H 4.777091 4.719489 3.857513 4.394490 5.778016 30 H 3.090393 3.928427 2.402606 3.035951 4.189481 11 12 13 14 15 11 C 0.000000 12 C 1.538372 0.000000 13 C 2.506547 1.493608 0.000000 14 C 2.851548 2.556134 1.403314 0.000000 15 C 2.535806 3.035183 2.518450 1.496641 0.000000 16 C 1.536098 2.533852 2.809041 2.525595 1.538758 17 H 1.104611 2.178903 3.438931 3.920916 3.494614 18 H 2.184045 1.108325 2.138962 3.273157 3.903400 19 H 2.953814 3.682766 3.245874 2.140801 1.110177 20 H 2.172272 2.760142 3.019703 2.938255 2.176147 21 H 4.370301 3.853668 2.942357 2.763617 3.154468 22 H 6.271301 5.250881 4.538325 5.010313 5.767121 23 H 6.570480 5.215513 4.299569 4.986628 6.228804 24 H 4.552872 3.016808 2.851331 4.162416 5.327846 25 H 2.182690 1.109524 2.136049 3.283085 3.696781 26 H 1.107022 2.176628 2.934865 3.072295 2.764201 27 H 2.179935 3.492921 3.881240 3.457432 2.179095 28 H 3.480012 3.918243 3.253021 2.137861 1.109770 29 H 3.834207 3.495751 2.194622 1.085988 2.191888 30 H 5.587609 4.616854 3.170418 3.050928 4.353362 16 17 18 19 20 16 C 0.000000 17 H 2.180152 0.000000 18 H 3.476284 2.627303 0.000000 19 H 2.179770 3.893194 4.358017 0.000000 20 H 1.107082 2.536395 3.825185 3.070250 0.000000 21 H 3.595471 5.082532 4.822369 4.196515 3.038581 22 H 5.937495 6.770934 5.945706 6.817858 5.213282 23 H 6.645882 7.223050 5.517767 7.101704 6.266380 24 H 5.272904 5.018659 2.888791 6.091908 5.129050 25 H 2.965064 2.406647 1.770523 4.510203 2.775153 26 H 2.173250 1.770005 2.405649 2.762507 3.087601 27 H 1.104614 2.478899 4.328277 2.408332 1.770797 28 H 2.180788 4.328800 4.872508 1.769048 2.409551 29 H 3.497620 4.928068 4.032964 2.467381 3.953869 30 H 5.353040 6.548281 5.071007 4.978822 5.326550 21 22 23 24 25 21 H 0.000000 22 H 2.773677 0.000000 23 H 3.960110 2.452255 0.000000 24 H 4.407545 4.117962 3.027367 0.000000 25 H 3.750307 4.710252 4.948243 2.767095 0.000000 26 H 5.133670 7.137682 7.182821 5.075861 3.069879 27 H 4.486547 6.899755 7.731970 6.339072 3.902530 28 H 2.816697 5.581549 6.345797 5.929024 4.391986 29 H 3.255604 5.392249 5.077205 4.642703 4.262018 30 H 3.044261 3.790188 2.887542 3.970235 4.917187 26 27 28 29 30 26 H 0.000000 27 H 2.537158 0.000000 28 H 3.826223 2.610142 0.000000 29 H 3.854356 4.315520 2.591495 0.000000 30 H 5.919109 6.348650 4.399747 2.638483 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.253638 -0.481136 1.261101 2 6 0 1.437794 -1.560912 0.473589 3 6 0 1.209894 -0.991220 -0.891420 4 6 0 0.859957 0.397817 -0.830997 5 6 0 1.991843 1.330144 -0.616698 6 6 0 2.940302 0.601231 0.388937 7 1 0 1.563158 0.022978 1.962833 8 1 0 2.000008 -2.508792 0.415691 9 1 0 2.536787 1.564044 -1.548987 10 1 0 3.410125 1.348603 1.050974 11 6 0 -2.708423 1.117757 0.429351 12 6 0 -1.253422 1.532518 0.150905 13 6 0 -0.510068 0.464366 -0.582129 14 6 0 -1.085157 -0.749597 -0.988155 15 6 0 -2.309973 -1.275636 -0.307682 16 6 0 -2.791556 -0.362024 0.833004 17 1 0 -3.137001 1.754885 1.223425 18 1 0 -1.229834 2.473189 -0.434729 19 1 0 -3.122680 -1.403281 -1.053139 20 1 0 -2.171090 -0.534238 1.733556 21 1 0 0.505364 -1.784101 1.021229 22 1 0 3.020828 -0.984479 1.873480 23 1 0 3.757741 0.126410 -0.184781 24 1 0 1.644126 2.293716 -0.203956 25 1 0 -0.733250 1.754762 1.105406 26 1 0 -3.324233 1.290361 -0.474244 27 1 0 -3.827452 -0.623386 1.113684 28 1 0 -2.102856 -2.292007 0.086885 29 1 0 -0.812929 -1.257592 -1.908591 30 1 0 1.814208 -1.380918 -1.697575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7334576 0.6665222 0.5961135 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.258759130634 -0.909216082247 2.383135976028 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 2.717036525637 -2.949696774089 0.894954227348 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 2.286368763580 -1.873134793402 -1.684540145217 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 1.625083569095 0.751765240006 -1.570356577058 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 3.764037201632 2.513608463600 -1.165390207860 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 5.556365006975 1.136161737415 0.734984098098 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.953939633682 0.043422254264 3.709217580988 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.779467582121 -4.740930441949 0.785542483983 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.793832067690 2.955615058407 -2.927160898406 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 6.444202746246 2.548490734330 1.986052384112 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 C11 Shell 11 SP 6 bf 29 - 32 -5.118177461398 2.112254105918 0.811354947419 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 33 - 36 -2.368623707591 2.896040160710 0.285169613351 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 C13 Shell 13 SP 6 bf 37 - 40 -0.963888137553 0.877524388013 -1.100064435133 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 C14 Shell 14 SP 6 bf 41 - 44 -2.050648807768 -1.416533332727 -1.867341480263 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 C15 Shell 15 SP 6 bf 45 - 48 -4.365216598157 -2.410603138685 -0.581435592786 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 C16 Shell 16 SP 6 bf 49 - 52 -5.275276046985 -0.684125387413 1.574149691780 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 H17 Shell 17 S 6 bf 53 - 53 -5.928073258864 3.316252396551 2.311938320078 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 -2.324049906018 4.673649407146 -0.821519515223 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 -5.901010486404 -2.651815964009 -1.990145110783 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 -4.102766222532 -1.009562802766 3.275946824712 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 0.954999821374 -3.371462621311 1.929843996321 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 5.708537545572 -1.860395088887 3.540364488106 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 7.101101519912 0.238880742353 -0.349186109944 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 60 - 60 3.106948080351 4.334495968457 -0.385420966137 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 -1.385641373996 3.316019207464 2.088914637794 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 -6.281889774979 2.438428358265 -0.896190934710 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 63 - 63 -7.232835959441 -1.178029251503 2.104558233003 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H28 Shell 28 S 6 bf 64 - 64 -3.973821943905 -4.331264857319 0.164188790069 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 -1.536213838090 -2.376504131332 -3.606713671333 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 3.428357138683 -2.609556490746 -3.207951226877 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 416.5500834675 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_futuretsPM6.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) = 0.903656782688E-01 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -V/T= 1.0021 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=2.22D-01 Max=4.22D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=4.20D-02 Max=3.66D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=1.26D-02 Max=2.71D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=2.43D-03 Max=3.76D-02 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=3.23D-04 Max=3.19D-03 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=6.39D-05 Max=7.51D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 93 RMS=1.55D-05 Max=1.92D-04 NDo= 93 LinEq1: Iter= 7 NonCon= 89 RMS=2.46D-06 Max=2.41D-05 NDo= 93 LinEq1: Iter= 8 NonCon= 31 RMS=4.54D-07 Max=4.92D-06 NDo= 93 LinEq1: Iter= 9 NonCon= 3 RMS=6.65D-08 Max=9.65D-07 NDo= 93 LinEq1: Iter= 10 NonCon= 3 RMS=1.29D-08 Max=1.75D-07 NDo= 93 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.82D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 99.03 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 -- -1.09677 -1.06029 -0.97994 -0.96040 -0.93603 Alpha occ. eigenvalues -- -0.87950 -0.80814 -0.78743 -0.74678 -0.72954 Alpha occ. eigenvalues -- -0.65626 -0.62000 -0.60092 -0.58097 -0.56436 Alpha occ. eigenvalues -- -0.55197 -0.52737 -0.52671 -0.50293 -0.49136 Alpha occ. eigenvalues -- -0.48192 -0.46757 -0.46338 -0.46029 -0.44500 Alpha occ. eigenvalues -- -0.43319 -0.42884 -0.41773 -0.41659 -0.40473 Alpha occ. eigenvalues -- -0.39297 -0.32974 -0.27357 Alpha virt. eigenvalues -- 0.00623 0.06469 0.15079 0.15222 0.15412 Alpha virt. eigenvalues -- 0.15827 0.15941 0.16769 0.17401 0.17879 Alpha virt. eigenvalues -- 0.18415 0.18928 0.20483 0.20960 0.21107 Alpha virt. eigenvalues -- 0.21230 0.21326 0.21827 0.22359 0.22493 Alpha virt. eigenvalues -- 0.22643 0.23023 0.23141 0.23684 0.23855 Alpha virt. eigenvalues -- 0.24060 0.24149 0.24201 0.24384 0.24453 Alpha virt. eigenvalues -- 0.24518 0.25103 0.25300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09677 -1.06029 -0.97994 -0.96040 -0.93603 1 1 C 1S 0.22596 -0.24017 -0.28927 -0.15635 -0.20084 2 1PX -0.02443 0.00454 -0.04300 0.04067 0.06524 3 1PY 0.00660 -0.01371 -0.04046 0.08409 0.12088 4 1PZ -0.06428 0.05770 0.02020 0.00568 -0.00674 5 2 C 1S 0.24955 -0.20413 -0.07593 -0.29623 -0.37110 6 1PX -0.00062 -0.03045 -0.06990 -0.00396 -0.01679 7 1PY 0.07648 -0.05906 -0.01768 -0.00459 -0.00349 8 1PZ -0.03819 0.01396 -0.07234 0.00420 -0.01559 9 3 C 1S 0.30412 -0.17939 0.16211 -0.14598 -0.12273 10 1PX -0.02601 -0.04137 -0.09916 -0.00624 -0.02328 11 1PY 0.09177 -0.03802 0.07813 0.08129 0.09531 12 1PZ 0.06979 -0.05617 -0.03426 -0.06781 -0.10103 13 4 C 1S 0.37938 -0.15807 0.26377 0.15767 0.12729 14 1PX -0.02868 -0.11356 -0.18334 0.00610 0.09160 15 1PY -0.06337 0.02076 -0.09177 0.13998 0.09664 16 1PZ 0.04878 -0.02196 -0.01796 0.01875 -0.01755 17 5 C 1S 0.23465 -0.22489 -0.14104 0.28476 0.37254 18 1PX -0.03553 -0.00936 -0.09866 -0.02709 0.02222 19 1PY -0.07633 0.06265 -0.00046 0.00473 -0.00481 20 1PZ 0.02503 -0.02899 -0.06073 0.00249 0.00397 21 6 C 1S 0.21689 -0.25332 -0.33129 0.10214 0.19584 22 1PX -0.06266 0.05248 0.01338 -0.01824 -0.01422 23 1PY -0.02471 0.02298 0.01911 0.07841 0.10591 24 1PZ -0.01590 0.01190 -0.02659 -0.06189 -0.09024 25 7 H 1S 0.09737 -0.09702 -0.12081 -0.06020 -0.08635 26 8 H 1S 0.08614 -0.07814 -0.04349 -0.13451 -0.17211 27 9 H 1S 0.08395 -0.08717 -0.06227 0.12156 0.17249 28 10 H 1S 0.07709 -0.09624 -0.15138 0.05124 0.09565 29 11 C 1S 0.17305 0.33458 -0.26448 0.18696 -0.19520 30 1PX 0.04347 0.04855 0.01880 0.08143 -0.06080 31 1PY -0.03398 -0.06213 0.04304 0.08860 -0.07699 32 1PZ -0.00956 -0.00536 -0.02683 -0.01333 0.00651 33 12 C 1S 0.21100 0.26228 -0.04042 0.37540 -0.27364 34 1PX 0.00971 -0.06684 0.10799 0.00829 0.04042 35 1PY -0.06556 -0.06001 -0.03347 0.00796 -0.01113 36 1PZ -0.02173 -0.00095 -0.05911 -0.00873 -0.01330 37 13 C 1S 0.36349 0.14842 0.34919 0.16522 -0.04461 38 1PX 0.04513 -0.13661 0.09933 0.02350 0.04488 39 1PY -0.06000 0.00329 -0.10940 0.16704 -0.07658 40 1PZ -0.00100 0.03092 -0.07523 0.05575 -0.05689 41 14 C 1S 0.27680 0.19767 0.25832 -0.20614 0.15639 42 1PX 0.04001 -0.08246 0.12813 0.07652 -0.08055 43 1PY 0.07070 0.02884 0.08910 0.09648 -0.05879 44 1PZ 0.04777 0.05765 -0.01758 -0.01898 0.00993 45 15 C 1S 0.18352 0.29850 -0.09045 -0.35214 0.30883 46 1PX 0.03714 0.00804 0.08241 -0.02124 0.00597 47 1PY 0.05040 0.07414 -0.01924 0.01030 -0.01096 48 1PZ 0.00631 0.03109 -0.07294 0.00665 -0.00704 49 16 C 1S 0.17327 0.34086 -0.27874 -0.14035 0.10972 50 1PX 0.03247 0.03575 0.01543 -0.00828 0.00618 51 1PY 0.01643 0.03456 -0.04087 0.11810 -0.11572 52 1PZ -0.03935 -0.06272 0.00894 0.04752 -0.04418 53 17 H 1S 0.06092 0.12682 -0.12176 0.09090 -0.09727 54 18 H 1S 0.07830 0.09443 -0.01550 0.17679 -0.12284 55 19 H 1S 0.06809 0.11994 -0.04532 -0.15353 0.13992 56 20 H 1S 0.07513 0.13960 -0.11471 -0.05478 0.03980 57 21 H 1S 0.10511 -0.06735 -0.01976 -0.13555 -0.16119 58 22 H 1S 0.07984 -0.09224 -0.13397 -0.07557 -0.09934 59 23 H 1S 0.08937 -0.10713 -0.14346 0.03771 0.08317 60 24 H 1S 0.09034 -0.07845 -0.05918 0.14102 0.16105 61 25 H 1S 0.08822 0.09632 -0.02314 0.16905 -0.11882 62 26 H 1S 0.07136 0.13945 -0.11036 0.07268 -0.07775 63 27 H 1S 0.06023 0.13041 -0.12890 -0.06836 0.05571 64 28 H 1S 0.06908 0.10937 -0.03705 -0.16611 0.14250 65 29 H 1S 0.10611 0.05256 0.12555 -0.10257 0.07124 66 30 H 1S 0.09997 -0.06974 0.04673 -0.05964 -0.04353 6 7 8 9 10 O O O O O Eigenvalues -- -0.87950 -0.80814 -0.78743 -0.74678 -0.72954 1 1 C 1S -0.29779 -0.15774 -0.19098 -0.10570 0.27517 2 1PX -0.08248 -0.09864 0.05930 0.10635 -0.00793 3 1PY -0.07078 -0.11622 0.05516 0.12303 0.03345 4 1PZ -0.05524 -0.04026 -0.08971 -0.09337 0.11839 5 2 C 1S 0.11805 0.26868 -0.02001 -0.14872 -0.24011 6 1PX -0.05360 -0.02208 -0.02442 0.00195 0.06549 7 1PY -0.01719 -0.08851 -0.02779 0.05852 0.17202 8 1PZ -0.13692 -0.01554 -0.15601 -0.20030 0.05180 9 3 C 1S 0.32584 0.00718 0.23503 0.31717 0.06753 10 1PX 0.04173 0.07994 0.03232 0.07001 0.00544 11 1PY 0.04408 -0.12274 -0.07118 0.02443 0.19541 12 1PZ 0.00951 0.07880 -0.05566 -0.07175 -0.09739 13 4 C 1S 0.22135 -0.09845 -0.17403 0.02635 0.24648 14 1PX 0.14574 0.14941 0.11619 0.00815 0.11635 15 1PY -0.07024 0.12900 -0.16244 -0.19352 -0.03368 16 1PZ -0.02450 0.02258 -0.06605 -0.00393 -0.03067 17 5 C 1S 0.14420 0.24738 -0.02106 -0.27367 -0.04458 18 1PX -0.08015 -0.01805 0.16089 0.05928 -0.18697 19 1PY -0.03687 0.07410 -0.02525 -0.14033 -0.10112 20 1PZ -0.08236 -0.04985 0.02517 0.06613 -0.06740 21 6 C 1S -0.25163 -0.17013 0.20066 0.22265 -0.20839 22 1PX -0.04741 -0.05616 0.08133 0.10688 -0.13048 23 1PY 0.04846 0.07603 0.04385 -0.05587 -0.13283 24 1PZ -0.12280 -0.11867 -0.06096 0.03524 0.09471 25 7 H 1S -0.14429 -0.07871 -0.12896 -0.08958 0.18028 26 8 H 1S 0.05042 0.15907 0.00228 -0.09032 -0.17983 27 9 H 1S 0.07575 0.13822 0.02194 -0.15714 -0.05576 28 10 H 1S -0.14879 -0.10253 0.10745 0.11885 -0.14968 29 11 C 1S 0.19331 -0.15403 0.28566 -0.21272 0.15319 30 1PX -0.09909 0.13301 -0.02554 0.12227 -0.04097 31 1PY -0.06639 0.09796 0.13746 -0.00679 0.14332 32 1PZ 0.06252 -0.06344 -0.04132 0.00091 -0.04029 33 12 C 1S -0.17259 0.28475 -0.02220 0.23038 0.01879 34 1PX -0.08093 0.05810 -0.20955 0.11108 -0.09538 35 1PY 0.02771 0.08145 0.04041 0.06786 0.11613 36 1PZ 0.05775 0.00092 0.04188 0.01771 0.04654 37 13 C 1S -0.21018 -0.11967 -0.18800 -0.03427 -0.18297 38 1PX 0.14232 -0.09978 -0.14596 0.02463 0.13961 39 1PY 0.00673 0.16629 -0.15352 0.13901 0.05148 40 1PZ -0.01210 0.10477 -0.06060 0.09581 -0.01818 41 14 C 1S -0.27050 -0.03570 0.26865 -0.23145 -0.07501 42 1PX 0.04691 -0.16762 -0.01902 -0.01988 -0.09169 43 1PY -0.04310 -0.12944 -0.08269 -0.03987 -0.15555 44 1PZ -0.01381 0.03648 -0.07971 0.04931 -0.04238 45 15 C 1S -0.09794 0.27352 -0.03034 0.12193 0.19519 46 1PX -0.10602 0.01660 0.12880 -0.10065 -0.03947 47 1PY 0.01476 -0.09429 -0.00236 -0.06673 -0.11990 48 1PZ 0.10940 -0.07168 -0.17613 0.09519 -0.10805 49 16 C 1S 0.27603 -0.21008 -0.27016 0.06985 -0.19510 50 1PX -0.05979 0.06364 0.01704 0.01932 -0.01395 51 1PY 0.05721 -0.11742 0.15163 -0.15533 0.01063 52 1PZ 0.05089 -0.08533 -0.06367 0.01128 -0.10589 53 17 H 1S 0.11256 -0.09319 0.16393 -0.12726 0.11264 54 18 H 1S -0.08038 0.16794 -0.00531 0.13205 0.05205 55 19 H 1S -0.04113 0.14759 0.00082 0.06443 0.15817 56 20 H 1S 0.12280 -0.10083 -0.16084 0.05842 -0.14585 57 21 H 1S 0.03913 0.13846 -0.03951 -0.13299 -0.14833 58 22 H 1S -0.16687 -0.09350 -0.10692 -0.06926 0.15312 59 23 H 1S -0.10822 -0.08276 0.13461 0.15235 -0.14906 60 24 H 1S 0.04083 0.14482 -0.04758 -0.18787 -0.05363 61 25 H 1S -0.06658 0.15212 -0.04270 0.14807 0.02102 62 26 H 1S 0.08274 -0.07149 0.16873 -0.13690 0.11836 63 27 H 1S 0.15555 -0.12592 -0.16202 0.04477 -0.09896 64 28 H 1S -0.03926 0.15976 -0.03519 0.09864 0.12522 65 29 H 1S -0.09763 -0.02172 0.18941 -0.11744 0.01455 66 30 H 1S 0.15316 0.02245 0.16161 0.20110 0.03260 11 12 13 14 15 O O O O O Eigenvalues -- -0.65626 -0.62000 -0.60092 -0.58097 -0.56436 1 1 C 1S -0.17017 -0.06560 -0.02978 0.01649 0.00396 2 1PX -0.00092 -0.06078 -0.20621 -0.17862 0.17653 3 1PY 0.00624 0.05024 0.12521 0.24637 -0.09758 4 1PZ -0.12004 0.00524 -0.12398 0.18269 0.17860 5 2 C 1S 0.14825 0.05219 0.00715 -0.04398 -0.03990 6 1PX -0.08376 -0.15009 -0.15145 -0.21593 0.04015 7 1PY -0.08707 -0.02882 0.21155 0.07068 -0.16944 8 1PZ 0.04189 0.08457 0.01862 -0.12974 0.00276 9 3 C 1S -0.17493 -0.11157 -0.05282 0.19074 0.05407 10 1PX -0.08842 -0.17436 -0.05325 -0.03412 -0.00047 11 1PY 0.05433 0.06176 0.16169 -0.16442 -0.05444 12 1PZ 0.17323 0.08529 0.22450 -0.00010 -0.14914 13 4 C 1S 0.16507 0.07068 0.01562 -0.15811 0.03245 14 1PX -0.20651 -0.07880 0.17241 -0.14496 -0.14154 15 1PY 0.05702 -0.01656 -0.10183 -0.07937 -0.00412 16 1PZ 0.09438 0.03444 0.15465 0.06898 -0.05896 17 5 C 1S -0.12804 -0.04666 -0.01348 0.03696 0.01171 18 1PX -0.02983 -0.02273 -0.00470 0.02679 0.01873 19 1PY -0.07516 0.00275 -0.18223 0.31537 0.17567 20 1PZ 0.10320 0.08977 0.13532 0.24199 -0.12658 21 6 C 1S 0.16977 0.06612 0.02755 -0.02572 -0.03891 22 1PX 0.11211 0.02636 -0.18072 -0.14116 0.18960 23 1PY 0.03757 0.08214 0.00666 0.30866 0.04361 24 1PZ -0.00389 0.04111 -0.05298 0.25485 0.06425 25 7 H 1S -0.12391 0.01525 0.05809 0.23992 -0.02424 26 8 H 1S 0.08749 -0.01311 -0.17330 -0.13255 0.09804 27 9 H 1S -0.13452 -0.07956 -0.11170 -0.06582 0.11350 28 10 H 1S 0.12462 0.09204 -0.05784 0.19760 0.08546 29 11 C 1S 0.15568 -0.03189 0.02983 0.01627 0.09491 30 1PX -0.16997 -0.00151 0.17039 -0.06786 0.09472 31 1PY 0.08977 0.14307 -0.05245 0.01598 0.10844 32 1PZ -0.09446 0.25112 0.05687 -0.05255 0.19860 33 12 C 1S -0.12898 0.07487 -0.01479 -0.02649 -0.07081 34 1PX -0.01632 0.03762 -0.08394 0.02740 -0.06575 35 1PY -0.02758 0.27158 -0.16725 -0.01463 -0.14092 36 1PZ -0.07909 0.23593 0.15473 -0.02981 0.20334 37 13 C 1S 0.12885 -0.17750 -0.06708 0.03983 0.06514 38 1PX 0.23436 0.23948 -0.09446 0.00851 0.11055 39 1PY 0.06913 -0.04621 -0.12285 -0.01295 -0.07732 40 1PZ -0.00827 -0.03768 0.17351 0.03785 0.04884 41 14 C 1S -0.22421 0.12089 0.00761 -0.07258 -0.11187 42 1PX -0.01737 0.10571 -0.08762 0.06829 0.03549 43 1PY 0.02864 -0.26270 0.01650 0.02696 0.01706 44 1PZ 0.07623 -0.19675 0.24595 0.03997 0.22489 45 15 C 1S 0.16843 -0.05305 0.01989 0.02087 0.09542 46 1PX -0.15872 0.08915 0.20990 -0.08578 0.16045 47 1PY -0.12161 -0.19499 0.08691 -0.04226 -0.18813 48 1PZ -0.03496 -0.01861 0.07067 0.02875 0.17239 49 16 C 1S -0.15459 0.04894 -0.03838 -0.02433 -0.09575 50 1PX -0.07826 -0.04778 0.26625 -0.06213 0.29327 51 1PY 0.00356 -0.03332 0.06670 -0.02538 0.01000 52 1PZ -0.17339 0.27404 -0.01570 -0.06062 0.07650 53 17 H 1S 0.10509 0.15973 -0.02351 0.00628 0.16467 54 18 H 1S -0.04973 0.10623 -0.15875 -0.00830 -0.19120 55 19 H 1S 0.17654 -0.04315 -0.13390 0.04374 -0.10106 56 20 H 1S -0.18800 0.15886 0.06736 -0.06402 0.10994 57 21 H 1S 0.13396 0.14113 0.07043 0.05121 -0.00705 58 22 H 1S -0.12416 -0.07267 -0.19753 -0.08656 0.18924 59 23 H 1S 0.11912 0.00318 -0.06460 -0.26193 0.04501 60 24 H 1S -0.07359 0.01022 -0.08238 0.26143 0.07338 61 25 H 1S -0.11330 0.21793 0.03303 -0.01668 0.04462 62 26 H 1S 0.19061 -0.13251 -0.08818 0.06360 -0.09329 63 27 H 1S -0.05422 0.10486 -0.20064 0.02167 -0.22812 64 28 H 1S 0.12411 0.10185 -0.00142 0.03322 0.22835 65 29 H 1S -0.17175 0.25938 -0.16018 -0.04878 -0.18129 66 30 H 1S -0.21098 -0.17408 -0.19900 0.12531 0.11938 16 17 18 19 20 O O O O O Eigenvalues -- -0.55197 -0.52737 -0.52671 -0.50293 -0.49136 1 1 C 1S 0.01334 0.05230 -0.07234 -0.01043 -0.02238 2 1PX -0.13932 -0.09027 -0.01098 -0.21474 -0.08341 3 1PY -0.07510 -0.09362 0.00776 0.13399 0.05867 4 1PZ 0.14198 -0.04312 0.25596 0.12343 0.00293 5 2 C 1S -0.00706 -0.01728 0.01087 -0.01913 0.00008 6 1PX -0.19849 0.02894 -0.19759 -0.18458 0.16929 7 1PY 0.09158 0.21687 -0.20631 -0.04693 -0.26137 8 1PZ 0.19793 -0.02233 0.18187 0.14218 0.15875 9 3 C 1S 0.00576 0.03169 0.01011 0.00823 -0.08719 10 1PX -0.16258 -0.00396 -0.07889 0.08775 0.09862 11 1PY 0.19058 -0.00139 0.12742 -0.08078 0.05935 12 1PZ -0.01910 0.08599 -0.15690 -0.19956 -0.23965 13 4 C 1S -0.04513 -0.14391 0.14843 -0.01005 0.01341 14 1PX 0.00357 -0.10603 0.06328 0.06245 0.12720 15 1PY -0.26067 -0.13341 -0.04549 0.11987 0.00898 16 1PZ -0.14427 0.04834 -0.10277 -0.04851 -0.05591 17 5 C 1S 0.02058 0.02731 -0.04876 -0.01979 0.03030 18 1PX 0.30390 0.26443 -0.04280 0.07809 0.01031 19 1PY 0.01790 0.09761 -0.06103 -0.24571 -0.24606 20 1PZ -0.21977 -0.10606 -0.09229 -0.11093 0.20611 21 6 C 1S -0.02390 -0.03825 0.01159 0.03235 0.04892 22 1PX 0.11964 0.02119 0.18716 -0.00570 -0.25865 23 1PY 0.06954 -0.06603 0.17772 0.02242 0.14784 24 1PZ -0.15347 -0.19209 0.08961 -0.11030 -0.02867 25 7 H 1S 0.10293 0.01865 0.08997 0.19507 0.04720 26 8 H 1S -0.13737 -0.13241 0.05629 -0.05420 0.22786 27 9 H 1S 0.24621 0.18715 0.00673 0.05026 -0.14961 28 10 H 1S -0.00835 -0.12976 0.19098 -0.02424 0.00506 29 11 C 1S -0.03058 -0.00121 -0.00433 0.02952 -0.01791 30 1PX 0.05746 -0.06416 0.14796 -0.12235 0.12933 31 1PY 0.13896 -0.03825 -0.27268 -0.02452 0.19942 32 1PZ -0.17976 0.27287 -0.00562 0.05451 0.14887 33 12 C 1S 0.05588 0.00076 0.04501 -0.01766 0.00977 34 1PX -0.17431 0.20508 0.01499 0.14655 -0.14097 35 1PY 0.16939 -0.15083 -0.06716 -0.25350 -0.01510 36 1PZ -0.11034 0.28401 0.17949 -0.23039 0.12641 37 13 C 1S -0.03744 0.10259 -0.11782 0.13454 0.05527 38 1PX -0.07601 -0.00964 0.06220 -0.10688 -0.14880 39 1PY -0.15840 -0.04734 0.05613 0.27739 -0.19673 40 1PZ -0.11506 0.10694 0.02546 0.09153 -0.12129 41 14 C 1S -0.05907 -0.04323 -0.02804 -0.02404 0.00377 42 1PX 0.15158 0.04254 -0.10676 -0.05551 0.10759 43 1PY 0.14310 0.08026 -0.08133 -0.10995 0.29333 44 1PZ 0.05195 -0.00127 -0.07083 -0.05900 -0.01219 45 15 C 1S 0.00768 0.02285 0.00325 -0.03064 0.01169 46 1PX -0.09491 -0.22819 -0.11436 0.13460 -0.24259 47 1PY -0.05028 -0.06066 0.27348 -0.26845 -0.04562 48 1PZ 0.20482 -0.22367 -0.17960 -0.08106 -0.00120 49 16 C 1S 0.00375 -0.05479 0.04891 -0.04112 -0.04233 50 1PX -0.00861 -0.21864 0.04836 -0.04698 -0.07509 51 1PY -0.21168 0.12752 0.19152 0.11403 -0.14765 52 1PZ -0.03486 -0.03452 -0.21596 0.22617 0.03141 53 17 H 1S -0.06618 0.14500 -0.16149 0.06944 0.12188 54 18 H 1S 0.16496 -0.19741 -0.08691 -0.07765 -0.05904 55 19 H 1S -0.03842 0.24221 0.12343 -0.02462 0.14222 56 20 H 1S 0.00193 -0.14421 -0.09914 0.08302 -0.01744 57 21 H 1S 0.16810 -0.06902 0.21065 0.16925 -0.01151 58 22 H 1S 0.01700 -0.00617 0.05911 -0.11258 -0.07394 59 23 H 1S 0.08385 0.08478 0.01649 0.05108 -0.15195 60 24 H 1S -0.10226 -0.01124 -0.07477 -0.21729 -0.09270 61 25 H 1S -0.07304 0.21820 0.12529 -0.13982 0.03536 62 26 H 1S 0.07885 -0.13531 -0.08465 0.02792 -0.12766 63 27 H 1S 0.03644 0.09420 -0.08126 0.03494 0.06481 64 28 H 1S 0.07700 -0.03900 -0.23736 0.16702 0.00223 65 29 H 1S -0.07992 -0.04253 0.04078 0.06075 -0.06885 66 30 H 1S -0.09733 -0.02768 0.02637 0.17575 0.10494 21 22 23 24 25 O O O O O Eigenvalues -- -0.48192 -0.46757 -0.46338 -0.46029 -0.44500 1 1 C 1S 0.02437 0.00837 -0.00302 0.04695 0.00996 2 1PX -0.00886 -0.13099 0.20080 -0.23284 -0.02052 3 1PY -0.01942 -0.28591 0.21007 0.23491 0.16723 4 1PZ -0.10905 0.00831 0.03422 -0.11577 0.07698 5 2 C 1S 0.02374 -0.03021 -0.02638 0.00156 0.01260 6 1PX 0.04468 0.25326 -0.18139 -0.02068 0.26024 7 1PY 0.09971 0.02347 -0.16655 0.00921 -0.17478 8 1PZ -0.03683 0.21837 -0.11631 0.01868 -0.28135 9 3 C 1S -0.00661 -0.01546 -0.02151 -0.05344 -0.03734 10 1PX -0.05345 0.02172 -0.07886 0.08720 -0.06049 11 1PY -0.01037 0.10533 -0.10602 -0.26254 0.02606 12 1PZ 0.07362 -0.20157 0.04911 -0.14207 0.20961 13 4 C 1S -0.01124 -0.02901 -0.03118 -0.03706 0.02379 14 1PX -0.08759 -0.11413 0.12203 -0.23775 -0.07939 15 1PY -0.00812 -0.14456 0.09431 0.22227 -0.08561 16 1PZ -0.02185 0.07619 0.03254 -0.04685 -0.00699 17 5 C 1S 0.00525 0.00417 0.04030 -0.01692 0.00393 18 1PX 0.01702 0.19339 -0.09458 0.04780 0.32600 19 1PY 0.09593 -0.00308 -0.09699 -0.00546 -0.16919 20 1PZ 0.02354 0.32908 -0.10879 -0.09131 -0.23075 21 6 C 1S 0.00334 0.01046 0.00510 0.04845 -0.00863 22 1PX -0.02752 -0.08611 -0.07801 -0.05136 -0.19892 23 1PY -0.03443 0.19950 -0.20305 -0.22966 0.19843 24 1PZ 0.01534 -0.28319 0.06468 -0.10665 0.12722 25 7 H 1S -0.04435 -0.02567 -0.00493 0.16630 0.10839 26 8 H 1S -0.03510 0.06039 0.02968 -0.01499 0.24468 27 9 H 1S 0.00855 -0.13786 0.04094 0.07164 0.25411 28 10 H 1S -0.01797 -0.04982 -0.10294 -0.16563 0.09559 29 11 C 1S 0.07439 0.03099 0.02066 0.01914 0.00906 30 1PX 0.39663 -0.08988 0.02403 -0.03212 -0.04829 31 1PY -0.10793 -0.15613 -0.02231 -0.00497 -0.11031 32 1PZ -0.07999 -0.21015 -0.23079 0.03911 -0.01778 33 12 C 1S 0.04145 0.00953 0.04686 -0.05903 0.00315 34 1PX -0.31750 0.12728 0.02894 0.01718 0.06162 35 1PY -0.25445 -0.04198 -0.19125 0.18420 0.06167 36 1PZ -0.06757 0.09800 0.27499 0.12156 -0.02554 37 13 C 1S 0.00668 -0.02149 -0.02209 0.00573 0.00891 38 1PX 0.02408 0.13615 -0.06400 0.23039 0.10264 39 1PY 0.11361 0.05107 -0.09100 -0.01319 0.03999 40 1PZ -0.07383 0.11033 0.12485 -0.16356 -0.00519 41 14 C 1S -0.10367 -0.01084 0.03920 -0.01444 -0.01726 42 1PX 0.17130 0.07492 0.24050 0.04345 -0.01055 43 1PY -0.04971 -0.17991 -0.03651 0.01366 -0.07289 44 1PZ -0.35377 -0.07089 -0.05802 -0.09685 -0.01668 45 15 C 1S -0.03744 -0.01423 -0.05301 0.05106 0.00946 46 1PX -0.29020 0.10580 -0.02729 -0.09112 0.05080 47 1PY -0.22374 -0.06704 -0.15272 0.20440 -0.02504 48 1PZ -0.03312 0.18613 0.27077 0.17448 0.00255 49 16 C 1S 0.01226 0.02314 -0.01448 0.03977 0.01913 50 1PX 0.19415 0.02738 -0.21342 0.26695 0.06584 51 1PY 0.08124 0.04693 -0.10747 -0.05562 0.09785 52 1PZ 0.08722 -0.13475 -0.17507 -0.21939 -0.01598 53 17 H 1S -0.17287 -0.14540 -0.13721 0.04106 -0.04204 54 18 H 1S -0.11894 -0.05952 -0.21234 0.04038 0.05217 55 19 H 1S 0.17709 -0.15598 -0.13819 -0.02989 -0.02364 56 20 H 1S 0.12987 -0.06287 -0.19021 0.00708 0.01484 57 21 H 1S -0.04936 -0.09580 0.08902 0.02183 -0.24887 58 22 H 1S -0.03181 0.04042 0.04798 -0.23955 -0.03197 59 23 H 1S -0.00947 0.00485 -0.00145 0.12079 -0.24053 60 24 H 1S 0.06053 0.05071 -0.05394 -0.05028 -0.26494 61 25 H 1S -0.17098 0.10868 0.18617 0.08509 0.01191 62 26 H 1S -0.08779 0.16400 0.13813 -0.00033 0.02398 63 27 H 1S -0.13131 -0.04430 0.13545 -0.21254 -0.06225 64 28 H 1S 0.08749 0.10492 0.15381 -0.08213 0.02855 65 29 H 1S 0.21649 0.12420 0.12753 0.06162 0.01600 66 30 H 1S -0.06432 0.08853 -0.04281 0.16742 -0.18496 26 27 28 29 30 O O O O O Eigenvalues -- -0.43319 -0.42884 -0.41773 -0.41659 -0.40473 1 1 C 1S -0.00679 0.03826 0.02108 -0.00775 -0.02898 2 1PX 0.32039 0.10480 0.13182 0.15191 -0.10249 3 1PY 0.07128 0.13053 0.10187 -0.15726 -0.03655 4 1PZ 0.25441 -0.32163 -0.19704 -0.04161 0.11989 5 2 C 1S -0.07954 0.01331 -0.00232 0.02672 0.00651 6 1PX -0.27309 -0.02748 -0.04469 -0.09633 0.03714 7 1PY -0.21548 -0.07289 -0.09164 0.12959 0.03927 8 1PZ -0.14031 0.22244 0.14995 0.02382 -0.08970 9 3 C 1S 0.04344 -0.01894 -0.00132 0.02403 -0.01265 10 1PX -0.11175 -0.06267 -0.03916 -0.02455 0.05468 11 1PY -0.08163 0.15669 0.14266 0.03225 -0.04718 12 1PZ 0.05406 -0.19098 -0.12722 0.06397 0.09098 13 4 C 1S -0.05378 -0.03483 -0.02353 -0.04410 -0.01903 14 1PX -0.07416 -0.00304 -0.03816 0.17309 0.18314 15 1PY -0.06903 -0.15841 -0.16747 -0.00068 0.09471 16 1PZ 0.11046 -0.15430 -0.03644 -0.04421 -0.00518 17 5 C 1S 0.07793 -0.00659 -0.00740 0.01837 0.00569 18 1PX 0.17119 0.02942 0.10769 -0.00591 -0.19503 19 1PY -0.09667 0.16128 0.11780 -0.11111 -0.06643 20 1PZ 0.26943 -0.03517 -0.04589 -0.01299 -0.00084 21 6 C 1S 0.01153 0.04454 0.02548 -0.00549 -0.02729 22 1PX -0.24742 -0.19131 -0.16563 -0.05524 0.17838 23 1PY -0.11515 -0.18938 -0.12510 0.14350 0.03749 24 1PZ -0.32020 0.20701 0.14398 0.11075 -0.04000 25 7 H 1S -0.00902 -0.14969 -0.11676 -0.16595 0.08955 26 8 H 1S -0.00069 0.03663 0.03862 -0.12156 -0.00504 27 9 H 1S -0.08775 0.05917 0.09268 -0.00577 -0.08986 28 10 H 1S -0.30488 -0.04574 -0.04392 0.11491 0.05179 29 11 C 1S 0.00065 0.01845 -0.03379 -0.00517 -0.00706 30 1PX -0.01789 -0.03370 -0.18649 -0.23849 -0.21261 31 1PY -0.07875 -0.32457 0.18070 0.05345 -0.23287 32 1PZ 0.07096 0.14781 -0.28173 0.22815 -0.16034 33 12 C 1S -0.01577 0.01497 -0.01844 -0.02368 -0.03531 34 1PX -0.00130 0.07084 0.16740 0.27762 0.18842 35 1PY 0.12119 0.14364 -0.10038 -0.05368 0.20248 36 1PZ -0.13153 -0.10156 0.12201 -0.11279 0.11396 37 13 C 1S 0.00509 -0.01789 0.00761 0.02909 -0.01598 38 1PX 0.06229 -0.06913 0.00601 -0.19101 -0.14560 39 1PY -0.02262 -0.04201 0.04384 0.15186 -0.22492 40 1PZ 0.01843 -0.08666 0.09417 -0.00335 -0.10442 41 14 C 1S -0.03771 -0.03523 -0.02815 -0.00628 0.01657 42 1PX 0.02885 0.05038 -0.07853 0.12461 0.15615 43 1PY -0.01399 0.05318 -0.02387 0.04659 0.26269 44 1PZ 0.03982 0.07685 -0.01370 -0.24783 0.00030 45 15 C 1S 0.01069 0.00846 -0.01535 0.02421 -0.03611 46 1PX -0.07007 0.07927 -0.07949 -0.19495 -0.14264 47 1PY 0.01851 -0.20198 0.10215 0.08735 -0.25167 48 1PZ -0.09924 0.03013 -0.20023 0.27812 -0.08345 49 16 C 1S 0.01470 0.01482 -0.03015 0.01221 -0.01045 50 1PX 0.11364 -0.06004 0.20171 0.24657 0.19390 51 1PY 0.11294 0.34108 -0.18318 -0.09368 0.22650 52 1PZ 0.02752 -0.10260 0.27945 -0.22373 0.15808 53 17 H 1S 0.00986 -0.04742 -0.03975 0.24222 -0.14898 54 18 H 1S 0.13053 0.15453 -0.13056 0.00255 0.08196 55 19 H 1S 0.10009 -0.04350 0.14790 -0.03080 0.14382 56 20 H 1S 0.06343 -0.13079 0.29544 -0.01644 0.17083 57 21 H 1S 0.11819 0.12716 0.10457 0.06426 -0.06256 58 22 H 1S 0.27049 -0.11668 -0.04253 0.12485 -0.00649 59 23 H 1S 0.03202 -0.11161 -0.10405 -0.13967 0.09933 60 24 H 1S 0.01327 0.09552 0.04077 -0.06928 0.01261 61 25 H 1S -0.08074 -0.01561 0.12857 0.00240 0.17732 62 26 H 1S -0.04603 -0.11574 0.28647 -0.04196 0.18166 63 27 H 1S -0.09635 -0.03519 -0.07921 -0.22054 -0.17610 64 28 H 1S -0.04402 0.17965 -0.15625 0.00128 0.12982 65 29 H 1S -0.03510 -0.07904 -0.01015 0.18428 -0.06466 66 30 H 1S -0.03024 0.02704 0.01738 -0.04746 -0.02823 31 32 33 34 35 O O O V V Eigenvalues -- -0.39297 -0.32974 -0.27357 0.00623 0.06469 1 1 C 1S -0.02627 -0.00378 -0.06035 -0.03748 0.01655 2 1PX -0.16569 -0.02856 0.08468 0.05489 0.00785 3 1PY 0.22713 -0.01281 0.08405 0.07406 0.01047 4 1PZ 0.13172 -0.04849 0.08035 0.05833 -0.01498 5 2 C 1S -0.02602 -0.04583 -0.01771 0.05000 0.05727 6 1PX 0.15251 0.07283 -0.08936 -0.02840 -0.03101 7 1PY -0.25364 -0.03527 -0.05142 0.04591 0.03718 8 1PZ -0.07636 0.13348 0.03902 -0.08311 -0.12109 9 3 C 1S 0.02528 -0.04376 -0.09138 -0.13879 -0.07297 10 1PX -0.10677 0.04198 0.58735 0.57362 0.07739 11 1PY 0.27967 -0.03886 0.25027 0.23074 -0.01224 12 1PZ 0.05282 -0.11010 0.12259 0.16975 -0.01581 13 4 C 1S 0.00708 -0.05817 -0.00188 0.02322 0.09675 14 1PX 0.13279 0.08289 -0.00843 -0.00729 -0.08131 15 1PY -0.26197 0.01382 -0.12310 0.05977 0.05820 16 1PZ -0.01839 0.41050 0.45858 -0.41576 -0.48523 17 5 C 1S -0.03542 0.01080 -0.03983 -0.05302 -0.03383 18 1PX -0.11674 -0.05636 0.08765 0.07227 0.00792 19 1PY 0.23799 -0.03259 0.08191 0.06899 0.04550 20 1PZ 0.06209 -0.13271 -0.03930 0.03795 -0.01345 21 6 C 1S -0.02764 -0.02704 -0.04789 0.00781 0.04054 22 1PX 0.18218 0.07473 0.04522 -0.03308 -0.05795 23 1PY -0.20935 -0.02169 -0.03151 0.03354 0.05461 24 1PZ -0.09709 0.10058 0.05797 -0.04047 -0.07046 25 7 H 1S 0.23562 -0.01588 -0.00038 0.01218 0.00863 26 8 H 1S 0.24740 0.03138 -0.01287 -0.03717 -0.02506 27 9 H 1S -0.07233 0.08872 0.08547 -0.06795 -0.07278 28 10 H 1S -0.12218 0.05777 0.00386 -0.01746 -0.01349 29 11 C 1S -0.01019 -0.00266 0.00968 0.00525 -0.01195 30 1PX -0.08796 -0.00339 0.02224 0.00500 -0.02519 31 1PY 0.05492 -0.00246 -0.01746 0.00342 -0.00756 32 1PZ 0.10939 0.04004 -0.00249 -0.00276 0.00544 33 12 C 1S 0.01358 0.00169 -0.03331 0.02425 0.00884 34 1PX 0.11376 -0.03831 -0.04705 0.02520 -0.00466 35 1PY -0.10845 0.06802 0.06979 -0.04160 -0.00626 36 1PZ -0.13111 -0.17425 0.04256 -0.02006 -0.00981 37 13 C 1S -0.02631 -0.00202 0.05574 0.03278 -0.03080 38 1PX -0.16576 0.11164 0.07750 0.02080 0.11749 39 1PY 0.09774 -0.25973 -0.03321 0.00955 -0.30222 40 1PZ 0.09629 0.52670 -0.03880 -0.07841 0.59825 41 14 C 1S -0.01092 0.05393 0.00838 0.06458 -0.02609 42 1PX 0.01941 0.34536 -0.24692 0.34768 -0.28876 43 1PY -0.03666 -0.20286 0.22256 -0.31658 0.21611 44 1PZ -0.09121 0.18254 -0.29976 0.28533 -0.23148 45 15 C 1S 0.00598 -0.03406 -0.00877 -0.01730 -0.02683 46 1PX -0.05336 -0.17800 0.03699 -0.03926 -0.04387 47 1PY 0.04063 0.01798 -0.04978 0.00642 -0.02325 48 1PZ 0.09355 -0.02615 0.06471 -0.00962 0.03078 49 16 C 1S -0.00051 0.01383 0.00545 0.00744 -0.01137 50 1PX 0.05412 0.04708 -0.00675 0.00735 -0.00617 51 1PY -0.06365 0.01477 0.01091 -0.01152 0.00573 52 1PZ -0.06785 -0.02346 -0.01468 -0.01612 0.00997 53 17 H 1S 0.12203 0.02404 -0.01582 0.00227 0.00454 54 18 H 1S -0.00723 0.14999 0.01303 -0.01134 0.10794 55 19 H 1S -0.02170 0.12432 -0.08232 0.07837 -0.06029 56 20 H 1S -0.01510 0.01712 -0.01619 0.00445 -0.00334 57 21 H 1S -0.11528 -0.00444 0.10638 0.07568 0.01666 58 22 H 1S -0.14112 -0.04137 0.02961 0.02101 0.01525 59 23 H 1S 0.22263 -0.00515 -0.00775 -0.00930 -0.00389 60 24 H 1S 0.21532 -0.05429 0.00445 0.04270 0.02716 61 25 H 1S -0.05485 -0.15236 0.00829 0.00743 -0.09244 62 26 H 1S -0.03519 -0.03513 -0.00594 0.00252 -0.00233 63 27 H 1S -0.04746 -0.04245 0.00216 -0.00509 -0.00096 64 28 H 1S -0.01136 -0.08329 0.08451 -0.08258 0.06576 65 29 H 1S 0.08015 0.08395 0.06192 0.02770 0.07402 66 30 H 1S -0.15783 0.09867 0.10289 -0.00043 -0.03345 36 37 38 39 40 V V V V V Eigenvalues -- 0.15079 0.15222 0.15412 0.15827 0.15941 1 1 C 1S -0.03386 0.06444 -0.08992 0.04545 -0.25192 2 1PX 0.03253 0.06721 0.18694 0.31033 0.07539 3 1PY 0.00333 0.12113 0.20003 0.47869 0.11323 4 1PZ 0.08149 -0.12106 0.17898 -0.10853 0.40660 5 2 C 1S 0.03540 0.01720 0.12413 0.10035 0.07142 6 1PX 0.05117 -0.01428 0.17908 0.16629 0.23893 7 1PY 0.04272 0.04837 0.21444 0.24014 0.17009 8 1PZ 0.05032 -0.07360 0.18888 0.13799 0.40215 9 3 C 1S -0.00360 0.02845 0.03923 0.04083 0.11812 10 1PX 0.00190 -0.06096 -0.06013 -0.08760 0.02534 11 1PY -0.07204 0.15637 -0.05013 0.05853 -0.13288 12 1PZ 0.00950 -0.07522 0.03772 -0.02624 0.22935 13 4 C 1S -0.03018 0.04505 0.13154 -0.01989 -0.11344 14 1PX 0.19804 -0.01973 0.04346 0.02290 -0.16301 15 1PY -0.00559 0.17537 0.14315 0.10759 -0.16762 16 1PZ -0.08720 0.06447 -0.03926 0.06003 -0.06659 17 5 C 1S 0.08264 -0.07027 0.12542 -0.06129 0.00555 18 1PX 0.22465 0.03048 0.35972 -0.07438 -0.29545 19 1PY -0.09780 0.13005 -0.10540 0.13350 -0.05890 20 1PZ 0.17051 -0.02957 0.30500 -0.12586 -0.15625 21 6 C 1S -0.08547 -0.03323 -0.15539 -0.08328 0.19317 22 1PX 0.16958 0.03923 0.31238 0.11473 -0.28910 23 1PY -0.14454 0.15799 -0.13109 0.38308 -0.04487 24 1PZ 0.19264 -0.13885 0.25821 -0.31495 0.01687 25 7 H 1S 0.00028 0.01983 -0.01516 0.00957 -0.10966 26 8 H 1S -0.02000 0.05128 0.01408 0.07622 -0.01552 27 9 H 1S -0.02154 -0.02027 0.00736 -0.07879 0.03904 28 10 H 1S -0.04066 -0.02488 -0.13347 -0.09088 -0.02097 29 11 C 1S 0.03242 -0.11625 -0.01821 0.04710 -0.04399 30 1PX 0.36195 -0.11332 -0.20727 0.12794 -0.01956 31 1PY 0.36784 0.23039 -0.19905 0.00387 0.09998 32 1PZ -0.13630 -0.00581 0.08372 -0.03673 -0.01543 33 12 C 1S -0.11322 -0.02915 0.06705 -0.04618 0.01815 34 1PX 0.36800 -0.18511 -0.21605 0.13145 -0.00314 35 1PY 0.09625 0.15083 -0.04992 0.02807 -0.01617 36 1PZ -0.07903 0.10746 0.05775 -0.02640 -0.00974 37 13 C 1S -0.00487 0.03936 0.00546 -0.04804 0.01203 38 1PX 0.20376 -0.13961 -0.04210 -0.00133 -0.01566 39 1PY 0.03986 0.20632 0.00550 -0.00034 -0.04462 40 1PZ 0.03755 0.08934 0.03888 -0.00093 0.00016 41 14 C 1S -0.01143 0.07514 0.04035 -0.01540 -0.03574 42 1PX 0.13792 -0.05919 -0.08529 0.08153 -0.04887 43 1PY 0.16066 0.01420 -0.01880 0.07005 -0.05084 44 1PZ -0.05383 0.13494 0.03901 -0.05315 -0.01471 45 15 C 1S 0.06805 0.09544 -0.01689 -0.04942 0.05010 46 1PX 0.09651 -0.20400 -0.07488 0.11903 -0.04978 47 1PY 0.13647 0.22082 -0.03445 -0.08497 0.08136 48 1PZ -0.01500 0.34865 0.05813 -0.18423 0.09911 49 16 C 1S 0.07327 -0.06130 -0.06735 0.06539 -0.01024 50 1PX 0.03606 -0.13295 -0.04328 0.08093 -0.03829 51 1PY 0.32928 0.44100 -0.14501 -0.11067 0.16153 52 1PZ -0.03963 0.24473 0.07641 -0.15650 0.07127 53 17 H 1S -0.00054 -0.14839 -0.01911 0.06177 -0.03315 54 18 H 1S -0.07746 -0.08143 0.05017 -0.00767 -0.00982 55 19 H 1S 0.02860 0.05073 -0.00898 -0.01298 -0.00161 56 20 H 1S -0.00176 -0.00863 -0.00694 0.01436 -0.00243 57 21 H 1S -0.00147 0.03061 0.01095 0.07283 -0.03259 58 22 H 1S -0.07346 0.04363 -0.12169 0.04651 -0.03883 59 23 H 1S -0.02989 -0.01218 -0.03814 -0.02070 0.09212 60 24 H 1S 0.04577 -0.06369 -0.00299 -0.06898 0.02355 61 25 H 1S -0.06096 -0.01368 0.01319 -0.01397 0.00403 62 26 H 1S 0.01315 -0.00811 -0.00110 -0.00034 -0.00465 63 27 H 1S 0.11953 -0.06018 -0.07416 0.06233 -0.01132 64 28 H 1S 0.10683 0.06683 -0.04046 0.00652 0.02216 65 29 H 1S 0.00468 0.12404 0.01879 -0.04773 0.01837 66 30 H 1S -0.03085 0.01537 0.02198 0.03063 0.01821 41 42 43 44 45 V V V V V Eigenvalues -- 0.16769 0.17401 0.17879 0.18415 0.18928 1 1 C 1S 0.04840 -0.11340 -0.05597 0.07566 0.10988 2 1PX 0.03629 -0.09032 -0.05434 0.09314 0.00928 3 1PY 0.05514 -0.08643 -0.03622 0.05927 -0.06074 4 1PZ -0.08019 0.18924 0.09483 -0.12121 -0.11664 5 2 C 1S -0.02023 0.04285 0.01223 -0.02669 -0.21248 6 1PX 0.00192 -0.02031 -0.00402 0.03970 0.03464 7 1PY -0.02789 0.08063 0.02574 -0.06405 -0.34752 8 1PZ 0.02855 -0.01378 0.01028 0.02740 0.35858 9 3 C 1S -0.03404 0.10752 0.05555 -0.01122 0.19910 10 1PX 0.00919 -0.08399 -0.01674 0.06287 0.06181 11 1PY -0.09307 0.21944 0.07927 -0.12126 -0.30317 12 1PZ 0.02199 -0.03091 -0.00414 0.01699 0.39048 13 4 C 1S 0.05005 -0.00331 -0.05719 -0.22043 0.23149 14 1PX 0.01579 -0.01365 0.15033 0.02004 0.25212 15 1PY -0.06155 0.26644 0.12719 -0.33147 0.04953 16 1PZ 0.03472 0.02335 -0.00455 -0.11539 -0.04504 17 5 C 1S -0.01714 -0.08672 -0.08527 0.14782 -0.14205 18 1PX -0.00699 0.05442 0.02955 -0.12227 0.18597 19 1PY 0.01022 0.14882 0.15052 -0.30426 0.23914 20 1PZ -0.02494 0.02282 -0.04940 -0.08290 -0.08066 21 6 C 1S -0.03256 0.12638 0.09144 -0.11326 0.03830 22 1PX 0.04269 -0.18040 -0.14103 0.16493 -0.02525 23 1PY 0.07407 -0.09541 -0.01921 0.01570 0.05700 24 1PZ -0.06968 0.10192 0.01134 -0.09275 -0.10008 25 7 H 1S 0.01529 -0.06927 -0.04563 0.07310 0.03567 26 8 H 1S -0.01331 0.06745 0.02310 -0.06666 -0.15792 27 9 H 1S -0.01074 0.04574 -0.02479 -0.08709 -0.12109 28 10 H 1S -0.00079 -0.02965 -0.01025 0.08483 0.00394 29 11 C 1S 0.20477 0.17117 0.08752 0.12096 -0.01209 30 1PX 0.27246 0.28218 -0.03011 0.09245 -0.04198 31 1PY -0.21774 -0.06790 -0.25282 -0.10079 0.01629 32 1PZ 0.06406 0.01522 0.14152 0.11582 -0.00766 33 12 C 1S 0.00858 -0.21823 0.01718 -0.16621 0.00911 34 1PX 0.35541 0.16446 -0.06542 -0.05765 -0.05673 35 1PY -0.17206 0.31513 0.00747 0.29958 0.04478 36 1PZ -0.16894 0.12578 0.09647 0.21668 0.03427 37 13 C 1S -0.19833 0.07245 -0.05090 0.35808 0.00464 38 1PX 0.14414 -0.14610 0.16036 0.01164 0.05260 39 1PY -0.16884 0.20503 0.20197 0.22140 0.12285 40 1PZ -0.16413 0.12937 0.09559 0.11281 0.05095 41 14 C 1S 0.15504 0.18460 -0.08325 -0.05676 0.12446 42 1PX -0.18212 -0.16438 0.36006 -0.05430 -0.01963 43 1PY -0.05427 -0.00170 0.31521 -0.04507 0.07058 44 1PZ 0.09202 0.16261 -0.10394 0.04229 0.06010 45 15 C 1S 0.04527 -0.16602 0.18811 0.01670 -0.06349 46 1PX -0.23677 -0.17541 0.33473 0.00725 -0.06364 47 1PY 0.07173 -0.23907 0.27468 -0.02845 -0.06969 48 1PZ 0.32291 -0.00128 0.00794 0.04889 -0.02918 49 16 C 1S -0.22978 0.02323 -0.18656 -0.04758 0.04044 50 1PX -0.09295 0.05521 0.00218 0.00812 -0.01105 51 1PY -0.10152 -0.17764 -0.17683 -0.12530 -0.01237 52 1PZ 0.36662 -0.06597 0.25005 0.08736 -0.06959 53 17 H 1S 0.03073 0.00287 -0.05422 -0.11194 -0.00970 54 18 H 1S 0.06826 -0.04313 0.05085 -0.01001 -0.03101 55 19 H 1S 0.02738 -0.03642 0.17329 0.02883 -0.03023 56 20 H 1S -0.12408 -0.02878 -0.12563 -0.07284 0.04194 57 21 H 1S 0.00398 -0.04413 -0.02024 0.04707 -0.05632 58 22 H 1S 0.00917 0.01354 0.02097 -0.04089 -0.06766 59 23 H 1S -0.01578 0.06887 0.04385 -0.10157 -0.04424 60 24 H 1S 0.00857 -0.08673 -0.04685 0.19062 -0.00297 61 25 H 1S 0.00710 -0.10730 -0.09279 -0.12192 -0.02153 62 26 H 1S 0.11653 0.07057 0.09741 0.10056 -0.02649 63 27 H 1S -0.02964 0.01449 0.06303 -0.00057 -0.03583 64 28 H 1S -0.06434 -0.07675 0.04294 -0.07739 0.01305 65 29 H 1S -0.02970 0.03035 0.04522 0.09646 -0.00360 66 30 H 1S 0.01183 0.02066 -0.01980 -0.07780 -0.01909 46 47 48 49 50 V V V V V Eigenvalues -- 0.20483 0.20960 0.21107 0.21230 0.21326 1 1 C 1S -0.07451 -0.01573 0.07811 0.00258 -0.05365 2 1PX -0.01243 0.29288 -0.05784 -0.02782 0.15787 3 1PY 0.02855 -0.22321 0.02932 0.01120 -0.10789 4 1PZ 0.09274 -0.00106 -0.10015 -0.00385 0.09988 5 2 C 1S 0.07743 -0.03702 -0.05465 -0.07482 0.11126 6 1PX 0.03822 0.24082 -0.00322 -0.16377 0.26914 7 1PY 0.14339 -0.14232 -0.10996 0.04511 -0.00170 8 1PZ -0.11040 -0.05163 0.02180 0.12733 -0.20377 9 3 C 1S -0.08140 0.16903 0.03556 0.10911 -0.07999 10 1PX -0.01744 -0.00769 0.05679 -0.04795 -0.01008 11 1PY -0.01132 0.17471 -0.01541 0.17198 -0.08394 12 1PZ -0.17641 0.04793 0.06702 0.13594 -0.21882 13 4 C 1S -0.12710 -0.06561 -0.04413 -0.09157 0.07226 14 1PX 0.22963 -0.26396 -0.05132 -0.12440 0.18057 15 1PY -0.08895 0.15985 -0.07074 0.19539 -0.06330 16 1PZ 0.00812 0.01718 -0.06241 0.02231 0.08169 17 5 C 1S -0.03405 0.04232 0.05905 0.04223 -0.06472 18 1PX 0.05521 -0.07541 -0.20193 0.11412 0.01281 19 1PY -0.01992 -0.04930 0.03003 -0.09641 0.14837 20 1PZ -0.18145 0.04709 0.26641 -0.12779 -0.04827 21 6 C 1S 0.04035 0.02170 -0.06404 -0.00698 0.07308 22 1PX -0.07474 0.02599 0.03381 0.07417 -0.11373 23 1PY -0.07135 -0.13149 0.23695 -0.20687 0.01095 24 1PZ -0.05411 -0.11860 0.19284 -0.16376 -0.00323 25 7 H 1S -0.02929 0.32855 -0.05003 -0.01576 0.14006 26 8 H 1S 0.03753 -0.23043 -0.05180 0.19949 -0.24820 27 9 H 1S -0.16368 0.06425 0.28120 -0.17953 -0.02195 28 10 H 1S 0.08198 0.14240 -0.24451 0.22133 -0.01873 29 11 C 1S 0.04745 0.02766 0.03592 -0.03784 -0.05100 30 1PX -0.06181 0.06215 0.05696 0.01889 -0.05161 31 1PY -0.07298 -0.10454 -0.00891 0.10002 0.17312 32 1PZ -0.08847 -0.10480 0.11140 0.19596 0.25070 33 12 C 1S 0.06425 -0.03771 0.00552 0.01162 0.05511 34 1PX -0.07570 0.02577 0.07881 0.09814 0.03977 35 1PY 0.00385 0.06172 -0.00337 -0.19887 -0.19235 36 1PZ -0.08457 -0.08657 0.15155 0.21772 0.19974 37 13 C 1S 0.00196 -0.13400 0.02009 -0.04369 0.02245 38 1PX 0.34775 -0.12719 -0.02803 -0.05563 0.08498 39 1PY 0.18083 0.00642 0.02917 -0.08250 -0.00327 40 1PZ -0.01256 0.05868 0.00459 -0.05924 -0.10161 41 14 C 1S 0.23489 -0.01596 -0.00883 -0.00609 0.07283 42 1PX 0.00842 0.06815 0.07562 0.03714 -0.04768 43 1PY 0.11187 0.04665 -0.03124 -0.07358 -0.03634 44 1PZ 0.09001 -0.00525 -0.01136 -0.06227 0.00035 45 15 C 1S -0.02788 -0.01029 0.03715 0.03000 -0.03180 46 1PX -0.22885 -0.02722 -0.15262 -0.09773 -0.01279 47 1PY 0.07893 0.15599 0.20766 0.10010 -0.12604 48 1PZ -0.13625 -0.07609 -0.21591 -0.13898 0.02571 49 16 C 1S -0.01155 -0.07878 -0.03138 0.01787 0.08096 50 1PX -0.27948 -0.05849 -0.18003 -0.02742 0.06198 51 1PY -0.07324 -0.04344 -0.05946 0.02009 0.05072 52 1PZ -0.06328 0.02452 -0.02032 -0.03343 -0.08055 53 17 H 1S 0.05656 0.13873 -0.08501 -0.16633 -0.25894 54 18 H 1S -0.10782 -0.07138 0.09170 0.27730 0.22793 55 19 H 1S -0.24164 -0.05501 -0.27273 -0.18192 0.02054 56 20 H 1S 0.24348 0.06148 0.14624 0.03497 -0.03130 57 21 H 1S 0.05256 0.24488 0.00866 -0.15396 0.26538 58 22 H 1S 0.03480 -0.31076 0.04828 0.02052 -0.16875 59 23 H 1S -0.03927 -0.17318 0.24415 -0.23970 0.03427 60 24 H 1S 0.14774 -0.04606 -0.24823 0.14034 -0.05187 61 25 H 1S 0.05888 0.07713 -0.17561 -0.22191 -0.20736 62 26 H 1S -0.14531 -0.07044 0.10516 0.19803 0.20797 63 27 H 1S -0.27451 -0.01274 -0.15461 -0.02607 0.02587 64 28 H 1S 0.19851 0.17437 0.27114 0.14637 -0.09880 65 29 H 1S -0.07745 0.01349 -0.03101 -0.09112 -0.07436 66 30 H 1S -0.06668 -0.03634 -0.01897 0.11148 -0.12662 51 52 53 54 55 V V V V V Eigenvalues -- 0.21827 0.22359 0.22493 0.22643 0.23023 1 1 C 1S 0.03530 -0.04046 0.01016 0.07110 -0.09776 2 1PX 0.02417 -0.09437 -0.04584 0.08531 0.02078 3 1PY -0.00032 0.10253 0.02656 -0.11093 0.06035 4 1PZ -0.07159 -0.00179 -0.00204 -0.00909 -0.01723 5 2 C 1S -0.05777 0.02382 -0.02015 -0.04015 -0.01675 6 1PX -0.06699 0.07433 0.04615 -0.07853 -0.04179 7 1PY -0.03574 0.02153 -0.02203 -0.03462 0.11586 8 1PZ 0.06423 -0.04476 -0.01403 0.02868 0.06339 9 3 C 1S 0.10601 -0.13664 0.03964 0.17326 0.01280 10 1PX 0.01820 0.03513 0.00182 -0.01371 0.02945 11 1PY 0.12733 -0.13926 0.00274 0.17673 -0.09046 12 1PZ 0.08642 -0.03313 -0.01770 0.01470 -0.04062 13 4 C 1S -0.21961 0.19566 -0.04148 -0.32668 -0.04827 14 1PX -0.17736 -0.11455 0.02772 0.11426 0.22778 15 1PY -0.01207 -0.14640 -0.00250 0.09921 -0.04940 16 1PZ -0.07575 0.02646 0.01960 -0.04159 -0.07741 17 5 C 1S 0.08252 -0.12519 0.00390 0.17527 -0.00861 18 1PX -0.18820 0.00392 0.00748 -0.02602 -0.17217 19 1PY -0.14492 -0.12029 -0.02111 0.02767 0.25285 20 1PZ 0.14031 0.02987 -0.02253 -0.09787 0.32242 21 6 C 1S -0.06508 -0.04588 -0.01097 0.04290 -0.08303 22 1PX 0.07620 -0.00967 -0.00444 0.00992 -0.00268 23 1PY 0.00726 -0.04644 0.02459 0.14902 -0.26856 24 1PZ -0.00978 -0.04900 0.02568 0.14732 -0.27058 25 7 H 1S 0.03683 -0.07954 -0.04473 0.06004 0.06026 26 8 H 1S 0.05647 -0.04778 -0.02725 0.05031 0.12245 27 9 H 1S 0.17308 0.12629 -0.02089 -0.18795 0.29268 28 10 H 1S 0.02403 0.08664 -0.02071 -0.20069 0.36715 29 11 C 1S -0.01801 -0.10824 -0.09062 -0.05813 0.00259 30 1PX -0.12178 -0.04252 0.00845 -0.08969 -0.03125 31 1PY 0.08729 -0.05362 -0.12379 -0.01816 -0.01101 32 1PZ 0.02378 0.03032 -0.40941 -0.03805 -0.04423 33 12 C 1S 0.18464 0.05819 -0.10309 -0.03971 -0.03732 34 1PX 0.00416 -0.05199 0.05695 -0.13520 -0.04764 35 1PY -0.09469 0.00598 -0.19868 -0.09760 -0.02388 36 1PZ 0.02970 0.03102 0.38554 -0.06822 0.00280 37 13 C 1S -0.28119 -0.21960 0.04492 0.15458 0.16095 38 1PX 0.26564 -0.06711 0.01574 0.27005 0.14244 39 1PY 0.21930 0.19069 0.06213 -0.01975 -0.02340 40 1PZ 0.06195 0.04036 -0.05869 -0.04420 -0.02846 41 14 C 1S 0.37272 0.17087 -0.03529 0.07520 -0.05163 42 1PX 0.01847 0.02546 -0.05172 -0.08546 -0.04977 43 1PY 0.24437 0.10394 0.01146 -0.06643 -0.02633 44 1PZ 0.03981 0.14912 0.09139 0.00000 0.03209 45 15 C 1S -0.11955 -0.21204 -0.06104 0.00195 0.07459 46 1PX 0.07094 -0.18136 0.02762 -0.20038 -0.07328 47 1PY -0.22518 0.13711 0.01255 0.01020 -0.03059 48 1PZ 0.15731 -0.13128 0.11466 -0.06152 -0.02728 49 16 C 1S 0.09521 -0.05554 -0.11302 -0.03002 -0.02394 50 1PX -0.00483 0.37754 -0.03106 0.33883 0.08372 51 1PY 0.01970 0.00323 0.08051 0.05265 0.02312 52 1PZ -0.09275 0.01701 -0.04354 0.09436 0.03484 53 17 H 1S -0.08182 0.06544 0.40468 0.04116 0.02066 54 18 H 1S -0.03862 -0.03498 0.42123 0.06284 0.04831 55 19 H 1S 0.22488 -0.05653 0.12863 -0.17194 -0.11445 56 20 H 1S 0.01493 -0.19666 0.13590 -0.23236 -0.04979 57 21 H 1S -0.04823 0.06649 0.05292 -0.05155 -0.03347 58 22 H 1S -0.01003 0.13738 0.03564 -0.14803 0.08030 59 23 H 1S -0.01294 -0.01237 0.03541 0.10883 -0.19076 60 24 H 1S -0.05673 0.17211 0.02386 -0.11082 -0.36203 61 25 H 1S -0.14808 -0.04732 -0.24739 0.15675 0.04996 62 26 H 1S -0.03945 0.08264 -0.25386 -0.03158 -0.04825 63 27 H 1S -0.05480 0.35746 0.06675 0.30278 0.08564 64 28 H 1S -0.17259 0.33272 -0.00152 0.07051 -0.04797 65 29 H 1S -0.16479 0.02194 0.11582 -0.06721 0.06640 66 30 H 1S 0.01765 0.01695 -0.04835 -0.05762 -0.09093 56 57 58 59 60 V V V V V Eigenvalues -- 0.23141 0.23684 0.23855 0.24060 0.24149 1 1 C 1S -0.08501 -0.08365 -0.02981 0.15873 0.11987 2 1PX -0.34583 0.04843 -0.00038 -0.08116 0.10426 3 1PY 0.23160 -0.04941 0.02277 0.04013 -0.01552 4 1PZ -0.07784 -0.08710 -0.01688 0.12032 0.01170 5 2 C 1S -0.09417 -0.10405 0.11965 0.02675 -0.17879 6 1PX 0.32387 -0.02294 0.01973 0.00845 0.00810 7 1PY -0.17650 0.06209 -0.08537 -0.05318 0.10048 8 1PZ -0.02589 0.03902 0.00184 -0.04037 -0.02372 9 3 C 1S 0.28480 0.05298 -0.03402 -0.02074 -0.03279 10 1PX 0.01668 -0.00813 -0.02059 0.02538 -0.02794 11 1PY 0.10104 0.01152 0.04063 0.01062 -0.02966 12 1PZ -0.01317 0.04425 0.00667 -0.01225 0.07174 13 4 C 1S -0.15369 -0.05016 0.03738 -0.01905 0.04307 14 1PX -0.04807 0.02888 -0.04729 -0.11212 -0.01175 15 1PY 0.19278 0.04794 0.03673 -0.08237 0.00179 16 1PZ -0.00775 -0.01729 0.02130 0.02605 -0.01353 17 5 C 1S 0.07204 -0.16507 -0.14539 0.33179 0.06398 18 1PX 0.06687 -0.00723 0.00862 -0.02204 0.10538 19 1PY -0.05376 -0.12153 -0.10738 0.14258 -0.00597 20 1PZ 0.00426 0.02984 0.00467 -0.07716 -0.00837 21 6 C 1S -0.11483 -0.01147 0.03334 0.02741 -0.44325 22 1PX 0.01559 -0.04283 0.01133 0.08658 -0.28969 23 1PY -0.08929 0.06303 0.03266 -0.05833 -0.00073 24 1PZ 0.01660 0.04466 -0.00269 -0.01785 0.03019 25 7 H 1S -0.21479 0.13555 0.02239 -0.21828 -0.03360 26 8 H 1S -0.23169 0.12316 -0.14696 -0.05651 0.17565 27 9 H 1S -0.06594 0.14550 0.10653 -0.26809 -0.10198 28 10 H 1S 0.11313 -0.04492 -0.04675 0.01039 0.34839 29 11 C 1S 0.02533 0.07901 0.18537 -0.05153 0.16676 30 1PX -0.00349 0.02910 -0.11452 -0.00791 -0.08212 31 1PY 0.02940 0.07104 0.02958 -0.04728 0.01027 32 1PZ 0.04425 0.17762 -0.08530 0.10432 -0.01167 33 12 C 1S -0.04157 -0.28090 0.04149 0.21325 0.04701 34 1PX -0.02409 -0.07941 0.06184 0.05600 0.05083 35 1PY -0.02970 -0.19141 0.00478 0.05040 0.05943 36 1PZ -0.08651 -0.15181 0.04645 -0.03363 0.01985 37 13 C 1S 0.03746 -0.03879 -0.09791 -0.12236 0.01085 38 1PX 0.03874 0.08138 -0.03518 0.03735 -0.05038 39 1PY -0.07736 0.04244 0.04200 -0.02776 -0.02674 40 1PZ 0.00246 -0.01086 0.01974 -0.06521 0.00821 41 14 C 1S -0.00161 -0.12187 -0.01805 -0.15111 0.03209 42 1PX -0.02615 -0.08004 0.12484 -0.06956 0.00814 43 1PY -0.04159 0.16247 0.11797 0.16399 -0.06533 44 1PZ -0.07245 0.23963 0.00346 0.25740 -0.08914 45 15 C 1S 0.02020 -0.08725 0.46913 0.00772 0.00450 46 1PX 0.00936 0.03502 -0.13404 -0.00991 -0.00341 47 1PY -0.02001 -0.01922 -0.18751 -0.04533 0.03323 48 1PZ 0.02252 0.01341 -0.09007 -0.00937 0.04281 49 16 C 1S 0.00262 -0.16969 -0.16535 -0.19171 -0.16611 50 1PX -0.00023 -0.04349 0.08288 0.01194 0.03746 51 1PY 0.00359 -0.00385 0.06389 0.02557 -0.00337 52 1PZ 0.00410 -0.20758 0.03649 -0.16651 -0.05519 53 17 H 1S -0.06186 -0.19493 -0.11149 -0.01235 -0.12390 54 18 H 1S 0.00567 0.23405 -0.00490 -0.17589 -0.05394 55 19 H 1S 0.00427 0.07230 -0.42730 -0.02879 0.02100 56 20 H 1S -0.00961 0.26411 0.06425 0.23379 0.12402 57 21 H 1S 0.31430 0.02888 -0.06530 -0.00100 0.14569 58 22 H 1S 0.40401 0.03824 0.04013 -0.08429 -0.16068 59 23 H 1S 0.03866 0.07127 -0.02147 -0.08635 0.46813 60 24 H 1S 0.00410 0.16847 0.17021 -0.27935 -0.01225 61 25 H 1S 0.11159 0.33921 -0.08732 -0.12769 -0.06921 62 26 H 1S 0.01093 0.06923 -0.22713 0.10815 -0.15279 63 27 H 1S -0.00054 0.10654 0.18582 0.15670 0.14051 64 28 H 1S -0.04309 0.02155 -0.36920 -0.03870 0.00093 65 29 H 1S -0.06757 0.35082 0.04659 0.37731 -0.11472 66 30 H 1S -0.20767 -0.01510 0.05545 -0.00316 0.06726 61 62 63 64 65 V V V V V Eigenvalues -- 0.24201 0.24384 0.24453 0.24518 0.25103 1 1 C 1S -0.03034 -0.31467 0.35426 0.12849 -0.03897 2 1PX -0.06847 0.00638 -0.03948 0.01644 0.07586 3 1PY -0.01895 -0.09687 -0.02985 0.07943 0.02065 4 1PZ 0.02098 -0.20623 0.21285 0.09380 -0.03700 5 2 C 1S -0.03048 -0.22706 -0.29445 0.27421 0.18487 6 1PX -0.00229 0.03046 -0.00954 -0.04442 -0.08587 7 1PY 0.03331 0.17298 0.12029 -0.15672 -0.08048 8 1PZ -0.01671 0.02023 -0.06262 0.01320 0.09732 9 3 C 1S -0.01495 0.02640 0.18480 -0.06740 0.19555 10 1PX 0.02496 0.02219 0.12893 -0.04797 0.03593 11 1PY -0.05103 -0.08220 -0.08801 0.07342 0.07577 12 1PZ -0.02316 0.03616 -0.09562 -0.01885 -0.13405 13 4 C 1S 0.04370 0.02598 0.02358 -0.02624 -0.12111 14 1PX 0.00413 0.01042 0.01280 0.04661 0.12963 15 1PY -0.05000 -0.02074 0.06229 0.00299 0.19749 16 1PZ 0.00147 -0.01582 0.01305 -0.01740 0.02584 17 5 C 1S 0.04152 0.03002 -0.20588 -0.04668 -0.25006 18 1PX -0.04478 0.02908 -0.03772 -0.02305 0.02219 19 1PY 0.07779 0.01697 -0.07913 -0.00569 -0.11083 20 1PZ -0.00712 -0.03935 0.04733 0.04730 0.04145 21 6 C 1S 0.25150 0.09135 0.10838 -0.06894 -0.04931 22 1PX 0.16368 0.00026 0.08224 -0.01480 -0.06331 23 1PY -0.01902 0.00301 0.05837 -0.00868 0.04527 24 1PZ -0.01254 0.11383 -0.08352 -0.07672 -0.02686 25 7 H 1S -0.01667 0.34145 -0.34733 -0.14749 0.08155 26 8 H 1S 0.04211 0.23746 0.27609 -0.25012 -0.11413 27 9 H 1S -0.01528 -0.05719 0.18745 0.06779 0.17849 28 10 H 1S -0.18497 -0.11851 -0.07715 0.08891 0.02808 29 11 C 1S 0.36300 -0.23761 -0.08912 -0.20793 0.00433 30 1PX -0.15581 0.09149 0.04016 0.14401 -0.07995 31 1PY 0.05469 -0.13595 -0.03574 -0.11306 -0.03855 32 1PZ -0.01270 0.05609 0.01459 0.09526 0.02415 33 12 C 1S -0.03426 0.15643 0.02138 -0.14551 0.33227 34 1PX 0.06551 -0.02745 -0.02213 -0.13102 0.08273 35 1PY 0.05053 0.11197 0.02016 0.00260 0.10834 36 1PZ 0.01549 0.02238 -0.01484 -0.05607 0.02404 37 13 C 1S 0.05900 0.01814 0.00655 0.07499 0.12101 38 1PX -0.06900 -0.00818 -0.01515 0.00876 0.10727 39 1PY -0.02528 -0.01252 -0.02224 0.06491 -0.23381 40 1PZ 0.01126 0.00959 0.00959 0.07242 -0.12860 41 14 C 1S 0.09486 0.04567 0.00927 0.15469 -0.14050 42 1PX -0.00795 0.02567 0.02585 0.05159 -0.13697 43 1PY -0.15870 -0.04782 -0.01672 -0.10430 -0.09539 44 1PZ -0.15617 -0.10098 -0.05489 -0.18666 0.05073 45 15 C 1S -0.15101 0.11601 0.09076 0.03363 -0.14247 46 1PX 0.02318 -0.02298 -0.01285 -0.00159 0.02590 47 1PY 0.13551 -0.04334 -0.03768 0.00838 0.07639 48 1PZ 0.09866 0.06552 0.00603 0.11891 0.03419 49 16 C 1S -0.27001 -0.19500 -0.02620 -0.26196 -0.07348 50 1PX 0.05711 -0.00611 -0.00783 -0.04069 0.02913 51 1PY -0.04423 0.10247 0.03833 0.10845 -0.01979 52 1PZ -0.11179 -0.10373 -0.00279 -0.16604 -0.06032 53 17 H 1S -0.28543 0.19348 0.07079 0.14786 -0.01556 54 18 H 1S 0.00430 -0.16288 -0.03828 0.05432 -0.25344 55 19 H 1S 0.16886 -0.05811 -0.06238 0.03527 0.11332 56 20 H 1S 0.21281 0.20095 0.02403 0.30120 0.07312 57 21 H 1S 0.02058 0.17074 0.23506 -0.23005 -0.22730 58 22 H 1S 0.04693 0.22996 -0.29429 -0.08858 0.00641 59 23 H 1S -0.26731 -0.01267 -0.12819 0.01690 0.06616 60 24 H 1S -0.08439 -0.00216 0.15866 0.00631 0.21935 61 25 H 1S -0.01530 -0.13338 0.00279 0.16718 -0.26176 62 26 H 1S -0.32111 0.24478 0.08889 0.26216 -0.01378 63 27 H 1S 0.22020 0.14372 0.01693 0.16700 0.06556 64 28 H 1S 0.14510 -0.12213 -0.08512 -0.04701 0.12091 65 29 H 1S -0.24258 -0.12553 -0.05407 -0.29036 0.11868 66 30 H 1S -0.02391 -0.03570 -0.29594 0.09502 -0.21931 66 V Eigenvalues -- 0.25300 1 1 C 1S 0.07256 2 1PX -0.07196 3 1PY -0.00429 4 1PZ 0.04802 5 2 C 1S -0.14415 6 1PX 0.17744 7 1PY -0.02936 8 1PZ -0.12519 9 3 C 1S -0.23283 10 1PX -0.28683 11 1PY 0.18058 12 1PZ 0.32618 13 4 C 1S -0.13870 14 1PX 0.20525 15 1PY 0.05110 16 1PZ -0.06664 17 5 C 1S -0.15220 18 1PX -0.04389 19 1PY -0.03056 20 1PZ 0.06486 21 6 C 1S 0.07702 22 1PX 0.04214 23 1PY 0.01159 24 1PZ -0.03620 25 7 H 1S -0.10413 26 8 H 1S -0.02201 27 9 H 1S 0.14970 28 10 H 1S -0.04485 29 11 C 1S -0.03157 30 1PX -0.02705 31 1PY -0.02396 32 1PZ 0.00397 33 12 C 1S 0.12153 34 1PX -0.00220 35 1PY 0.03820 36 1PZ 0.00699 37 13 C 1S 0.14570 38 1PX 0.15695 39 1PY -0.08762 40 1PZ -0.06284 41 14 C 1S -0.07506 42 1PX -0.09168 43 1PY -0.04206 44 1PZ 0.01350 45 15 C 1S -0.04188 46 1PX 0.00133 47 1PY 0.00972 48 1PZ 0.01644 49 16 C 1S -0.00460 50 1PX 0.01880 51 1PY -0.00069 52 1PZ -0.00646 53 17 H 1S 0.02071 54 18 H 1S -0.09287 55 19 H 1S 0.03080 56 20 H 1S -0.00491 57 21 H 1S 0.25373 58 22 H 1S -0.02131 59 23 H 1S -0.08823 60 24 H 1S 0.08517 61 25 H 1S -0.08143 62 26 H 1S 0.01426 63 27 H 1S 0.01539 64 28 H 1S 0.01778 65 29 H 1S 0.05595 66 30 H 1S 0.55170 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09497 2 1PX 0.00159 1.08412 3 1PY -0.00461 -0.07481 1.02491 4 1PZ 0.03812 -0.01278 0.01106 1.04595 5 2 C 1S 0.19192 -0.21571 -0.28480 -0.24399 1.08655 6 1PX 0.23166 -0.14972 -0.28059 -0.23298 -0.01063 7 1PY 0.30918 -0.28264 -0.31204 -0.31300 -0.04408 8 1PZ 0.20265 -0.19739 -0.27640 -0.14285 0.02697 9 3 C 1S 0.00063 0.00488 -0.00152 0.00563 0.23623 10 1PX -0.01012 -0.00500 -0.00097 -0.02448 0.01891 11 1PY -0.00918 -0.00681 0.00482 -0.01936 -0.18002 12 1PZ 0.00084 0.00611 0.00715 -0.00642 0.38236 13 4 C 1S -0.02405 -0.00452 -0.00309 0.01880 -0.00334 14 1PX -0.02128 -0.00078 0.00031 0.02299 0.00259 15 1PY 0.00698 -0.02317 -0.03675 -0.00686 0.00327 16 1PZ -0.03951 0.03227 0.05700 0.04990 0.01072 17 5 C 1S -0.00158 0.01216 -0.01004 0.00604 -0.00427 18 1PX 0.00340 0.01193 -0.01021 0.01090 -0.01395 19 1PY 0.00527 0.00323 0.01202 -0.01281 0.00324 20 1PZ -0.00780 -0.00496 -0.02661 0.01048 -0.01874 21 6 C 1S 0.20558 0.17300 0.29338 -0.28090 -0.00182 22 1PX -0.22778 -0.08362 -0.26153 0.25663 0.00471 23 1PY -0.30485 -0.24058 -0.30267 0.33919 0.01209 24 1PZ 0.22338 0.20353 0.30381 -0.18220 0.01066 25 7 H 1S 0.50625 -0.54513 0.39255 0.51697 -0.00345 26 8 H 1S -0.00667 -0.00006 0.01434 0.01372 0.51351 27 9 H 1S 0.02378 0.02283 0.04341 -0.02025 0.00633 28 10 H 1S -0.01359 0.00420 0.00272 0.01509 0.03733 29 11 C 1S 0.00052 -0.00011 0.00022 -0.00035 0.00016 30 1PX 0.00090 -0.00003 0.00082 -0.00015 0.00101 31 1PY 0.00053 -0.00034 -0.00026 -0.00051 -0.00014 32 1PZ -0.00028 0.00011 0.00018 0.00054 0.00020 33 12 C 1S -0.00042 0.00063 -0.00446 -0.00434 -0.00075 34 1PX -0.00041 0.00039 -0.00373 -0.00417 0.00006 35 1PY -0.00344 0.00361 0.00345 0.00411 -0.00109 36 1PZ -0.00362 0.00543 -0.00060 -0.00179 0.00316 37 13 C 1S 0.00010 0.00356 0.00216 -0.00415 -0.00340 38 1PX 0.00127 0.00259 0.00203 -0.00701 -0.01082 39 1PY 0.00574 0.00110 0.00182 -0.00125 0.02533 40 1PZ -0.01144 -0.00218 -0.00424 0.00135 -0.04909 41 14 C 1S 0.00249 -0.00570 -0.00776 -0.00524 -0.00688 42 1PX 0.02538 -0.02759 -0.03688 -0.03663 -0.01499 43 1PY -0.02268 0.02093 0.02765 0.03319 0.01277 44 1PZ 0.02170 -0.02260 -0.03048 -0.03047 -0.01279 45 15 C 1S 0.00118 0.00039 0.00040 -0.00034 -0.00165 46 1PX -0.00090 0.00363 0.00446 0.00279 0.00145 47 1PY 0.00191 -0.00082 -0.00140 -0.00213 0.00485 48 1PZ -0.00225 0.00128 0.00192 0.00247 -0.00276 49 16 C 1S 0.00009 0.00020 -0.00057 -0.00099 -0.00181 50 1PX 0.00002 0.00007 -0.00098 -0.00126 -0.00236 51 1PY -0.00039 0.00034 0.00066 0.00093 0.00044 52 1PZ -0.00097 0.00115 0.00024 0.00045 -0.00169 53 17 H 1S 0.00014 -0.00042 -0.00016 0.00009 -0.00002 54 18 H 1S -0.00130 -0.00053 0.00057 0.00146 -0.00594 55 19 H 1S 0.00443 -0.00522 -0.00699 -0.00677 -0.00103 56 20 H 1S 0.00009 -0.00037 -0.00032 -0.00045 -0.00037 57 21 H 1S -0.00893 0.00304 -0.00415 0.00699 0.51045 58 22 H 1S 0.51308 0.60100 -0.39514 0.44041 -0.00839 59 23 H 1S 0.00211 -0.01024 -0.00133 0.00436 -0.00558 60 24 H 1S 0.00762 0.00513 0.00715 -0.01395 -0.00210 61 25 H 1S 0.00061 -0.00120 0.00182 0.00009 0.00580 62 26 H 1S -0.00013 0.00029 -0.00061 -0.00077 -0.00021 63 27 H 1S 0.00000 0.00019 0.00053 0.00044 0.00076 64 28 H 1S -0.00539 0.00577 0.00717 0.00765 0.00125 65 29 H 1S -0.00019 -0.00207 -0.00225 -0.00234 -0.00515 66 30 H 1S 0.00842 -0.01206 -0.01337 -0.00954 -0.01494 6 7 8 9 10 6 1PX 1.09763 7 1PY -0.03802 1.04506 8 1PZ -0.06225 0.00261 1.01010 9 3 C 1S -0.10804 0.18397 -0.45994 1.13358 10 1PX 0.14821 0.02941 0.02090 -0.02158 1.03944 11 1PY 0.09487 -0.03228 0.34266 -0.05372 0.02596 12 1PZ -0.10365 0.25266 -0.54079 -0.05475 -0.04648 13 4 C 1S 0.00875 -0.00700 0.00679 0.27106 -0.11526 14 1PX -0.00143 0.00121 -0.00074 0.11592 0.12376 15 1PY -0.00464 0.00842 -0.01353 -0.44690 0.11821 16 1PZ -0.04790 0.04049 -0.03701 -0.15667 0.56261 17 5 C 1S -0.01521 -0.00904 -0.01684 -0.00961 0.00123 18 1PX 0.00449 -0.01344 0.01525 0.00438 0.00415 19 1PY 0.01696 0.00865 0.01963 0.01915 -0.03569 20 1PZ -0.00041 -0.01887 0.01245 0.02121 -0.04538 21 6 C 1S -0.00754 -0.00751 0.00585 -0.01877 -0.03070 22 1PX 0.00462 0.01386 0.00143 0.00522 0.04365 23 1PY 0.02347 0.02115 0.01334 0.01229 -0.03217 24 1PZ -0.00858 -0.00432 0.00692 -0.01093 0.03338 25 7 H 1S 0.00242 -0.00684 -0.00354 0.01132 -0.00600 26 8 H 1S 0.45474 -0.70595 -0.06102 -0.01082 0.02639 27 9 H 1S -0.00525 0.00650 -0.00643 -0.01510 0.06448 28 10 H 1S 0.03317 0.04696 0.02392 0.00640 0.01920 29 11 C 1S 0.00037 0.00052 -0.00062 -0.00258 0.00126 30 1PX -0.00041 0.00106 -0.00162 -0.00573 0.00537 31 1PY -0.00005 -0.00012 0.00033 0.00053 -0.00339 32 1PZ -0.00032 -0.00009 0.00018 0.00118 0.00162 33 12 C 1S 0.00260 -0.00152 0.00084 0.02810 -0.04433 34 1PX 0.00174 -0.00044 -0.00102 0.02317 -0.03443 35 1PY -0.00206 0.00067 0.00176 -0.03438 0.06112 36 1PZ -0.00208 0.00361 -0.00715 -0.02796 0.03754 37 13 C 1S 0.00582 0.00186 0.00062 -0.01781 0.02191 38 1PX 0.00944 -0.00569 0.01697 -0.00218 -0.00564 39 1PY -0.01594 0.01610 -0.03895 -0.00690 0.02454 40 1PZ 0.02264 -0.03160 0.07642 0.00941 -0.01112 41 14 C 1S 0.01127 0.00230 0.00245 -0.00517 -0.07074 42 1PX 0.02801 -0.00443 0.01966 0.09131 -0.40122 43 1PY -0.02452 0.00624 -0.01690 -0.07677 0.31952 44 1PZ 0.01885 -0.00382 0.01143 0.06027 -0.28407 45 15 C 1S 0.00283 0.00249 -0.00826 0.00456 0.00299 46 1PX -0.00236 0.00402 -0.01247 -0.00242 0.03917 47 1PY -0.00691 -0.00099 0.00088 0.01194 -0.02883 48 1PZ 0.00346 0.00069 0.00050 -0.01031 0.02651 49 16 C 1S 0.00352 0.00048 -0.00130 -0.00007 -0.00386 50 1PX 0.00379 0.00056 -0.00145 0.00115 -0.00652 51 1PY -0.00158 -0.00021 0.00063 -0.00290 0.00872 52 1PZ 0.00231 0.00092 -0.00367 -0.00182 0.01073 53 17 H 1S -0.00004 -0.00043 0.00050 0.00487 -0.00581 54 18 H 1S 0.00324 -0.00440 0.01067 0.00120 0.00363 55 19 H 1S 0.00215 -0.00209 0.00656 0.01335 -0.06724 56 20 H 1S -0.00083 0.00042 0.00024 0.00075 -0.00430 57 21 H 1S -0.71268 -0.13677 0.42289 0.00594 -0.01832 58 22 H 1S -0.00664 -0.00894 0.00246 0.03144 -0.01151 59 23 H 1S -0.00395 -0.00619 -0.00688 0.00260 0.01270 60 24 H 1S 0.00569 -0.00234 0.00703 0.04585 -0.04124 61 25 H 1S -0.00353 0.00456 -0.01018 -0.00123 0.00362 62 26 H 1S 0.00057 0.00022 -0.00067 0.00030 -0.00236 63 27 H 1S -0.00140 0.00002 -0.00021 -0.00025 0.00378 64 28 H 1S -0.00599 0.00119 -0.00541 -0.01527 0.06955 65 29 H 1S 0.00600 -0.00362 0.01363 0.01842 -0.03897 66 30 H 1S -0.00031 -0.00574 0.03417 0.56898 0.47234 11 12 13 14 15 11 1PY 1.01456 12 1PZ 0.02497 0.99612 13 4 C 1S 0.46233 0.00136 1.09570 14 1PX 0.23849 0.03348 0.00381 0.94970 15 1PY -0.63064 -0.03120 0.02341 -0.01407 0.97653 16 1PZ 0.10722 0.31961 -0.03630 -0.01278 -0.02310 17 5 C 1S -0.01123 0.00636 0.24978 0.29819 0.28546 18 1PX 0.02258 0.00048 -0.40066 -0.32936 -0.42590 19 1PY 0.01633 -0.01176 -0.31576 -0.33809 -0.23764 20 1PZ -0.00325 -0.01678 -0.09403 -0.08773 -0.10453 21 6 C 1S -0.01616 -0.02610 -0.00375 0.00436 0.00659 22 1PX 0.02650 0.03525 0.00486 -0.01020 0.01293 23 1PY -0.03457 0.00473 0.00239 -0.00468 0.00627 24 1PZ 0.03146 -0.00294 0.00778 -0.00034 0.00989 25 7 H 1S -0.01188 0.00961 0.00445 0.00239 -0.00316 26 8 H 1S 0.00610 0.00478 0.03670 0.00929 -0.04863 27 9 H 1S 0.02357 0.02483 -0.00126 0.00179 -0.00258 28 10 H 1S 0.00892 0.00910 0.03380 0.02928 0.02812 29 11 C 1S -0.00412 0.00017 0.02098 -0.02641 0.00783 30 1PX -0.00745 0.00120 0.03868 -0.04855 0.01296 31 1PY -0.00300 -0.00171 0.00809 -0.01189 0.00351 32 1PZ 0.00365 0.00071 -0.01016 0.01176 -0.00231 33 12 C 1S 0.01861 -0.01105 -0.01354 0.02221 -0.01190 34 1PX 0.01447 -0.01060 -0.01679 0.02179 0.00056 35 1PY -0.01799 0.01696 0.00502 -0.02230 0.00720 36 1PZ -0.01926 0.00684 0.01319 -0.02453 0.01189 37 13 C 1S -0.00684 0.00322 0.30294 -0.46810 0.08475 38 1PX -0.00885 -0.00503 0.47920 -0.56385 0.10024 39 1PY -0.01762 0.00091 0.06375 -0.07628 0.14679 40 1PZ 0.01304 -0.01367 -0.14182 0.18815 -0.09187 41 14 C 1S -0.04039 -0.00902 -0.02569 0.01194 -0.00229 42 1PX -0.16913 -0.10748 -0.01039 -0.01651 -0.00877 43 1PY 0.11457 0.08846 -0.00486 0.01178 -0.02249 44 1PZ -0.13971 -0.08212 -0.00252 -0.00545 0.01632 45 15 C 1S 0.00601 0.00057 0.02761 -0.03011 0.00397 46 1PX 0.02339 0.01136 0.03896 -0.04128 0.00996 47 1PY -0.00841 -0.00893 0.02184 -0.02218 0.00501 48 1PZ 0.00835 0.00748 -0.02229 0.02538 -0.00150 49 16 C 1S -0.00253 -0.00076 0.00499 -0.00754 0.00244 50 1PX -0.00254 -0.00187 0.00040 -0.00083 0.00070 51 1PY -0.00032 0.00197 0.00134 -0.00234 -0.00001 52 1PZ 0.00396 0.00290 -0.00244 0.00432 -0.00145 53 17 H 1S 0.00468 -0.00127 -0.00759 0.01067 -0.00297 54 18 H 1S 0.00566 0.00060 -0.00910 0.01051 -0.00963 55 19 H 1S -0.03192 -0.01995 -0.00396 0.00134 -0.00003 56 20 H 1S -0.00196 -0.00140 0.00020 -0.00050 0.00008 57 21 H 1S -0.00581 -0.01386 0.00014 0.00810 -0.00876 58 22 H 1S -0.02006 0.03398 0.00840 0.00852 -0.00459 59 23 H 1S 0.00656 0.00445 0.00764 0.00522 0.01119 60 24 H 1S 0.04446 -0.01579 0.00137 -0.00687 0.00399 61 25 H 1S 0.00121 0.00257 0.00215 -0.00178 0.00752 62 26 H 1S -0.00139 -0.00093 0.00101 -0.00149 0.00059 63 27 H 1S 0.00192 0.00086 0.00505 -0.00570 0.00090 64 28 H 1S 0.02834 0.02116 -0.00379 0.00574 -0.00419 65 29 H 1S -0.01040 -0.02445 -0.01759 0.01599 -0.00675 66 30 H 1S -0.28369 -0.58568 -0.01255 -0.00367 0.02166 16 17 18 19 20 16 1PZ 1.03952 17 5 C 1S 0.02092 1.08260 18 1PX -0.00228 0.02032 1.03151 19 1PY -0.01112 0.05048 -0.02498 1.05712 20 1PZ 0.16501 -0.01185 -0.06737 0.02785 1.07966 21 6 C 1S -0.01135 0.19339 0.25340 -0.21167 0.28464 22 1PX -0.02288 -0.28503 -0.24422 0.24914 -0.33724 23 1PY -0.00300 0.18802 0.22926 -0.10075 0.22818 24 1PZ -0.00974 -0.27018 -0.30597 0.23784 -0.26017 25 7 H 1S 0.01508 -0.00549 -0.00837 0.00330 -0.00557 26 8 H 1S -0.03021 -0.00137 0.00322 0.00344 0.00572 27 9 H 1S -0.03137 0.51052 0.42956 0.14997 -0.70297 28 10 H 1S -0.01057 -0.00879 -0.00048 0.00756 -0.00715 29 11 C 1S 0.00528 0.00133 0.00008 0.00293 0.00148 30 1PX 0.00500 0.00244 0.00019 0.00550 0.00298 31 1PY 0.00571 0.00065 0.00042 0.00119 0.00017 32 1PZ -0.00292 -0.00036 0.00012 -0.00092 -0.00032 33 12 C 1S -0.01404 -0.00691 0.00343 -0.00864 -0.00632 34 1PX -0.01513 -0.00387 0.00043 -0.00383 -0.00319 35 1PY 0.03086 -0.00454 0.00451 -0.00185 0.00160 36 1PZ -0.03168 -0.00333 0.00337 0.00037 0.00043 37 13 C 1S 0.12871 -0.01006 0.02957 0.00059 -0.00512 38 1PX 0.27446 -0.01871 0.04108 0.01525 -0.00752 39 1PY -0.22207 -0.01646 0.01422 0.01305 0.01862 40 1PZ 0.57317 0.01349 -0.02259 -0.01645 -0.03484 41 14 C 1S 0.03483 0.02926 -0.04210 -0.03091 -0.01113 42 1PX 0.02078 0.04161 -0.05721 -0.04765 -0.02696 43 1PY -0.03322 0.00504 -0.00511 0.00105 0.01434 44 1PZ -0.02432 0.02799 -0.04488 -0.03285 -0.02179 45 15 C 1S -0.02689 -0.00526 0.00820 0.00576 0.00327 46 1PX -0.04614 -0.01089 0.01644 0.01207 0.00700 47 1PY -0.01095 -0.00285 0.00396 0.00271 0.00048 48 1PZ 0.00986 0.00211 -0.00373 -0.00236 -0.00018 49 16 C 1S 0.00380 -0.00114 0.00195 0.00052 -0.00002 50 1PX 0.00172 -0.00016 0.00026 -0.00029 -0.00037 51 1PY 0.00020 -0.00016 -0.00010 -0.00078 0.00000 52 1PZ -0.00971 0.00056 -0.00125 0.00007 0.00074 53 17 H 1S -0.00098 0.00026 -0.00058 -0.00050 -0.00031 54 18 H 1S 0.06127 0.00117 -0.00433 -0.00311 -0.00507 55 19 H 1S 0.00919 0.00738 -0.01105 -0.00891 -0.00550 56 20 H 1S -0.00093 0.00018 -0.00045 -0.00067 -0.00044 57 21 H 1S 0.05243 0.00443 -0.00076 -0.00562 -0.00382 58 22 H 1S 0.02412 0.03788 0.03252 -0.03369 0.04050 59 23 H 1S -0.00327 -0.00342 -0.00801 0.00707 -0.00054 60 24 H 1S 0.03163 0.51168 -0.27334 0.71843 0.33916 61 25 H 1S -0.06055 -0.00165 -0.00205 -0.00007 0.00589 62 26 H 1S -0.00200 -0.00055 0.00037 -0.00061 -0.00050 63 27 H 1S -0.00230 -0.00021 0.00065 0.00124 0.00057 64 28 H 1S -0.00485 -0.00237 0.00397 0.00365 0.00406 65 29 H 1S 0.07520 0.00617 -0.00801 -0.00860 -0.00657 66 30 H 1S 0.02985 0.00043 -0.00244 -0.00477 0.00237 21 22 23 24 25 21 6 C 1S 1.09381 22 1PX 0.03799 1.04757 23 1PY 0.00920 -0.00986 1.04920 24 1PZ 0.00394 -0.02902 0.07813 1.05254 25 7 H 1S 0.00227 0.00351 0.00031 -0.00949 0.86935 26 8 H 1S 0.00977 -0.01359 -0.01209 0.00923 0.04908 27 9 H 1S -0.00986 0.00670 0.00525 0.00337 0.00377 28 10 H 1S 0.51270 0.32892 0.57856 0.51839 -0.00964 29 11 C 1S 0.00061 -0.00075 0.00044 -0.00091 -0.00014 30 1PX 0.00140 -0.00188 0.00112 -0.00205 -0.00026 31 1PY 0.00035 -0.00035 0.00011 -0.00033 -0.00018 32 1PZ -0.00035 0.00039 -0.00030 0.00048 -0.00023 33 12 C 1S 0.00079 -0.00042 0.00029 -0.00027 -0.00042 34 1PX 0.00053 -0.00038 -0.00027 -0.00032 0.00146 35 1PY -0.00126 0.00010 -0.00001 -0.00009 -0.00101 36 1PZ 0.00128 -0.00274 0.00215 -0.00297 0.00141 37 13 C 1S 0.00967 -0.01308 0.00697 -0.01385 0.00018 38 1PX 0.00746 -0.00815 0.00691 -0.01106 -0.00050 39 1PY 0.01559 -0.02137 0.01258 -0.02075 0.00133 40 1PZ -0.03232 0.04591 -0.02388 0.04140 -0.00116 41 14 C 1S -0.00181 0.00549 -0.00319 0.00480 -0.00055 42 1PX 0.00914 0.00148 -0.00485 0.00231 -0.00527 43 1PY -0.00863 0.00065 0.00163 0.00165 0.00515 44 1PZ 0.01028 -0.00231 -0.00065 -0.00142 -0.00369 45 15 C 1S 0.00218 -0.00381 0.00272 -0.00399 0.00068 46 1PX 0.00281 -0.00622 0.00443 -0.00637 0.00134 47 1PY 0.00265 -0.00273 0.00094 -0.00215 -0.00050 48 1PZ -0.00252 0.00281 -0.00112 0.00236 0.00032 49 16 C 1S 0.00021 -0.00024 0.00027 -0.00041 -0.00008 50 1PX 0.00000 0.00016 0.00003 -0.00002 0.00040 51 1PY 0.00000 -0.00023 0.00009 -0.00010 0.00001 52 1PZ -0.00012 -0.00030 0.00051 -0.00034 0.00060 53 17 H 1S -0.00030 0.00051 -0.00041 0.00057 -0.00003 54 18 H 1S -0.00372 0.00542 -0.00325 0.00499 -0.00070 55 19 H 1S 0.00163 0.00066 -0.00136 0.00113 -0.00127 56 20 H 1S 0.00020 -0.00008 -0.00002 -0.00015 0.00157 57 21 H 1S 0.02331 -0.01374 -0.03788 0.02755 -0.02068 58 22 H 1S -0.01407 0.01635 0.00062 0.00516 0.01389 59 23 H 1S 0.50680 0.60702 -0.37742 -0.45549 0.06163 60 24 H 1S -0.00445 0.01362 -0.01122 0.00196 0.00523 61 25 H 1S 0.00340 -0.00567 0.00295 -0.00475 0.00910 62 26 H 1S 0.00018 -0.00022 0.00017 -0.00027 0.00024 63 27 H 1S 0.00026 -0.00052 0.00031 -0.00046 -0.00006 64 28 H 1S -0.00227 0.00032 0.00031 0.00023 0.00118 65 29 H 1S -0.00440 0.00724 -0.00450 0.00681 -0.00095 66 30 H 1S 0.00085 -0.00508 -0.00577 0.00300 0.00174 26 27 28 29 30 26 8 H 1S 0.87359 27 9 H 1S -0.00264 0.85933 28 10 H 1S -0.00392 0.01902 0.87885 29 11 C 1S -0.00032 0.00103 -0.00051 1.08600 30 1PX -0.00096 0.00156 -0.00113 -0.03868 1.01624 31 1PY 0.00018 0.00095 -0.00022 0.02689 -0.02472 32 1PZ 0.00009 -0.00067 0.00019 -0.00192 0.02912 33 12 C 1S 0.00422 0.00136 0.00098 0.20048 0.42361 34 1PX 0.00326 -0.00030 0.00059 -0.41054 -0.66351 35 1PY -0.00522 0.00286 -0.00045 -0.13641 -0.22165 36 1PZ -0.00485 -0.00149 -0.00108 0.07468 0.13189 37 13 C 1S 0.00255 0.03141 -0.00365 -0.00404 -0.00755 38 1PX 0.00759 0.05219 -0.00325 -0.00043 -0.00227 39 1PY -0.01249 -0.02113 -0.00741 -0.00092 -0.01723 40 1PZ 0.01986 0.04703 0.01428 0.00339 -0.00022 41 14 C 1S 0.00314 0.00056 0.00473 -0.02443 -0.01898 42 1PX 0.01538 0.00614 0.00570 0.00446 -0.01827 43 1PY -0.01530 -0.01122 -0.00016 -0.00887 -0.01546 44 1PZ 0.01068 -0.00070 0.00381 -0.01529 -0.01581 45 15 C 1S -0.00016 -0.00113 -0.00146 -0.00466 0.00202 46 1PX -0.00179 -0.00287 -0.00280 0.00632 -0.00041 47 1PY 0.00047 0.00066 -0.00111 -0.01022 0.00518 48 1PZ -0.00068 -0.00093 0.00095 0.00677 -0.00601 49 16 C 1S 0.00054 0.00103 -0.00014 0.20103 -0.00765 50 1PX 0.00068 0.00045 0.00009 0.03548 0.08334 51 1PY -0.00078 -0.00006 0.00000 0.41983 -0.02956 52 1PZ -0.00027 -0.00175 0.00007 -0.12913 0.00390 53 17 H 1S 0.00080 -0.00052 0.00023 0.51230 -0.30251 54 18 H 1S 0.00244 0.00719 0.00189 -0.00771 -0.00540 55 19 H 1S 0.00234 0.00154 0.00122 -0.00356 0.00038 56 20 H 1S -0.00020 0.00003 0.00001 0.00298 0.00244 57 21 H 1S 0.01699 0.00952 -0.00577 -0.00010 0.00015 58 22 H 1S -0.01862 -0.00612 0.00061 0.00004 0.00023 59 23 H 1S 0.00488 -0.02014 0.01448 0.00030 0.00053 60 24 H 1S 0.00765 0.02020 -0.01789 -0.00070 -0.00182 61 25 H 1S -0.00233 -0.00709 -0.00110 -0.00004 -0.01000 62 26 H 1S 0.00005 0.00015 0.00002 0.50638 -0.45280 63 27 H 1S -0.00027 -0.00010 -0.00025 -0.01018 -0.00785 64 28 H 1S -0.00301 -0.00205 -0.00045 0.03541 -0.00541 65 29 H 1S 0.00422 0.00860 0.00280 0.00970 0.00671 66 30 H 1S -0.01925 0.00738 0.00544 0.00222 0.00468 31 32 33 34 35 31 1PY 1.01251 32 1PZ 0.02999 1.12991 33 12 C 1S 0.10095 -0.08009 1.08137 34 1PX -0.19992 0.13245 0.00957 1.01039 35 1PY 0.02663 0.04447 0.04495 0.00411 1.06138 36 1PZ 0.03250 0.04850 0.01771 0.04857 -0.03685 37 13 C 1S 0.00360 0.01096 0.24587 0.24010 -0.36875 38 1PX 0.01054 -0.00008 -0.21257 -0.08902 0.27949 39 1PY 0.00554 0.01437 0.29610 0.26726 -0.30436 40 1PZ 0.00546 -0.00102 0.20612 0.18906 -0.30268 41 14 C 1S 0.01096 0.00032 -0.00586 -0.00256 0.02189 42 1PX -0.02204 0.01247 0.00479 -0.00028 0.02693 43 1PY -0.01245 0.00055 -0.01706 -0.01172 0.01904 44 1PZ 0.00781 0.00028 -0.00015 -0.01170 0.01736 45 15 C 1S 0.00447 0.01494 -0.01352 0.00441 0.01466 46 1PX -0.01049 -0.00831 -0.00557 -0.00380 0.00734 47 1PY 0.01958 -0.00605 -0.01323 0.00591 0.01401 48 1PZ 0.01230 0.01228 -0.00195 0.01220 -0.00199 49 16 C 1S -0.42725 0.10834 -0.00404 -0.00087 0.00822 50 1PX -0.04278 0.00768 -0.01431 0.01755 -0.00836 51 1PY -0.68276 0.21501 -0.00105 0.01454 0.01530 52 1PZ 0.22638 0.01919 -0.00636 -0.00481 0.00011 53 17 H 1S 0.47502 0.62799 -0.00982 0.00573 0.00824 54 18 H 1S 0.00598 0.00103 0.50659 -0.00185 0.70042 55 19 H 1S -0.00114 0.00145 0.00094 -0.00048 0.00146 56 20 H 1S 0.00593 -0.00937 -0.01040 0.01704 0.00083 57 21 H 1S -0.00038 -0.00011 -0.00281 -0.00191 0.00395 58 22 H 1S -0.00006 0.00000 0.00009 0.00007 0.00117 59 23 H 1S 0.00013 -0.00015 -0.00085 -0.00045 -0.00047 60 24 H 1S -0.00113 0.00041 0.00170 0.00953 0.00075 61 25 H 1S -0.00483 -0.00628 0.50414 0.38683 0.14379 62 26 H 1S 0.11348 -0.70631 -0.00026 0.00991 -0.00120 63 27 H 1S 0.00772 -0.00138 0.03672 -0.05666 -0.02088 64 28 H 1S -0.05702 0.00867 0.00419 -0.00133 -0.00467 65 29 H 1S -0.00400 0.00134 0.03127 0.02831 -0.04720 66 30 H 1S 0.00157 -0.00125 -0.00854 -0.00750 0.01131 36 37 38 39 40 36 1PZ 1.11357 37 13 C 1S -0.25213 1.09138 38 1PX 0.19844 -0.00606 0.96138 39 1PY -0.29709 0.02519 0.00369 0.95680 40 1PZ -0.05654 -0.00145 0.01973 -0.01484 0.99380 41 14 C 1S 0.00765 0.29455 -0.22704 -0.44201 -0.08701 42 1PX -0.02167 0.14671 0.03523 -0.39799 0.22986 43 1PY 0.04387 0.45672 -0.35843 -0.30526 -0.44742 44 1PZ -0.02302 0.10902 -0.03096 -0.33679 0.37085 45 15 C 1S 0.00342 -0.00349 0.00508 0.00954 -0.00750 46 1PX 0.00336 -0.00837 0.00649 0.03703 -0.02601 47 1PY 0.00192 -0.01389 0.00534 0.00332 0.03229 48 1PZ -0.00162 0.00587 -0.01523 0.00130 -0.02198 49 16 C 1S -0.01046 -0.02513 0.01622 0.00165 -0.00102 50 1PX -0.00416 -0.00742 0.00301 0.00088 0.01070 51 1PY -0.01025 -0.00597 0.00339 -0.02732 -0.01780 52 1PZ -0.00106 0.01969 -0.01411 -0.00830 -0.00825 53 17 H 1S -0.00053 0.03835 -0.02650 0.04088 0.01926 54 18 H 1S -0.46272 0.00072 -0.00015 0.02191 -0.03362 55 19 H 1S -0.00491 0.01558 -0.00165 -0.05539 0.05208 56 20 H 1S 0.00013 0.00155 -0.00072 -0.00628 0.00894 57 21 H 1S 0.00275 0.00415 0.00071 -0.00376 0.00377 58 22 H 1S 0.00185 0.00262 0.00271 0.00316 -0.00430 59 23 H 1S -0.00039 -0.00008 0.00118 -0.00163 0.00319 60 24 H 1S -0.00112 -0.01703 -0.02658 0.00872 -0.01745 61 25 H 1S 0.73438 -0.00009 0.01284 -0.00725 0.02655 62 26 H 1S 0.00476 -0.00010 0.00009 -0.00274 0.00552 63 27 H 1S 0.01237 0.00917 -0.00673 0.00066 0.00154 64 28 H 1S 0.00373 0.03034 -0.02866 0.00098 -0.07359 65 29 H 1S -0.02514 -0.01769 0.01613 0.03144 -0.00928 66 30 H 1S 0.00477 0.03886 0.05029 -0.01707 0.03349 41 42 43 44 45 41 14 C 1S 1.12885 42 1PX 0.01619 0.95480 43 1PY -0.02441 0.00061 0.97807 44 1PZ -0.05094 0.00269 0.02267 1.06161 45 15 C 1S 0.22827 -0.35971 -0.13670 0.20887 1.08423 46 1PX 0.39746 -0.41996 -0.24926 0.32311 -0.02259 47 1PY 0.18001 -0.27766 0.01407 0.11198 -0.03443 48 1PZ -0.19925 0.31458 0.09377 -0.05114 -0.00794 49 16 C 1S -0.00031 -0.00206 -0.00206 -0.00905 0.19989 50 1PX -0.01071 0.00697 0.01636 -0.00809 0.14539 51 1PY -0.00302 0.00044 0.00159 0.01862 -0.24625 52 1PZ -0.00215 -0.00710 -0.00567 0.00889 -0.33608 53 17 H 1S 0.00922 -0.00317 0.00165 0.00457 0.03657 54 18 H 1S 0.02856 0.05745 -0.00882 0.05257 0.00445 55 19 H 1S -0.00673 -0.02415 0.02113 -0.02062 0.50295 56 20 H 1S -0.00177 -0.00499 0.00616 -0.00423 -0.00010 57 21 H 1S -0.00188 -0.03259 0.02718 -0.01965 0.00255 58 22 H 1S -0.00235 -0.01105 0.00916 -0.00873 0.00063 59 23 H 1S 0.00201 0.00463 -0.00256 0.00337 -0.00051 60 24 H 1S -0.00198 -0.01378 0.01645 -0.00939 0.00107 61 25 H 1S 0.02032 -0.02470 0.06378 -0.03110 0.00153 62 26 H 1S 0.00114 -0.00543 0.00780 -0.00331 -0.01027 63 27 H 1S 0.03598 -0.03983 -0.02210 0.03131 -0.00974 64 28 H 1S 0.00393 0.03089 -0.03194 0.02174 0.50404 65 29 H 1S 0.58236 0.21597 -0.36281 -0.66195 -0.02068 66 30 H 1S 0.00110 -0.00945 0.02029 -0.00535 0.00159 46 47 48 49 50 46 1PX 1.05749 47 1PY -0.01434 1.07309 48 1PZ 0.06017 -0.03576 1.06298 49 16 C 1S -0.12426 0.27567 0.31857 1.08597 50 1PX 0.00014 0.16175 0.18568 -0.01682 1.11753 51 1PY 0.14145 -0.20504 -0.35741 -0.01258 0.01098 52 1PZ 0.18160 -0.37607 -0.38418 0.04223 0.04491 53 17 H 1S -0.01861 0.04036 0.04303 -0.01019 -0.00325 54 18 H 1S -0.00219 0.00570 -0.00117 0.03499 0.00887 55 19 H 1S -0.61760 -0.07077 -0.56746 -0.00014 0.00462 56 20 H 1S -0.00054 -0.00086 -0.01056 0.50616 0.49840 57 21 H 1S 0.01140 -0.00343 0.00547 -0.00043 0.00164 58 22 H 1S 0.00205 0.00022 -0.00005 -0.00011 -0.00022 59 23 H 1S -0.00113 0.00004 -0.00001 -0.00010 -0.00006 60 24 H 1S 0.00267 -0.00088 0.00078 -0.00079 -0.00031 61 25 H 1S 0.00445 -0.00168 0.00214 -0.00275 -0.00078 62 26 H 1S 0.00423 -0.00606 -0.01540 0.00282 0.00727 63 27 H 1S -0.00086 -0.00967 -0.00453 0.51255 -0.80089 64 28 H 1S 0.17142 -0.75663 0.31901 -0.00725 -0.00341 65 29 H 1S -0.02458 -0.01465 0.01054 0.03348 0.02302 66 30 H 1S 0.00430 0.00086 -0.00056 -0.00023 -0.00095 51 52 53 54 55 51 1PY 0.98753 52 1PZ -0.02012 1.05151 53 17 H 1S -0.00460 0.00955 0.87739 54 18 H 1S 0.05610 -0.01072 0.00775 0.85969 55 19 H 1S 0.00640 0.01039 0.00240 0.00989 0.86105 56 20 H 1S -0.12433 0.67318 -0.00467 0.00627 0.06010 57 21 H 1S 0.00031 0.00173 -0.00039 0.00057 -0.00758 58 22 H 1S 0.00022 0.00036 -0.00017 -0.00085 -0.00211 59 23 H 1S -0.00009 -0.00020 -0.00002 0.00039 0.00091 60 24 H 1S 0.00041 0.00119 0.00066 0.00602 -0.00294 61 25 H 1S 0.00190 -0.00191 -0.01578 0.02273 -0.00521 62 26 H 1S -0.00894 0.00238 0.01589 -0.01485 0.01050 63 27 H 1S -0.19229 0.18195 -0.00514 -0.01174 -0.01505 64 28 H 1S -0.00429 0.00509 -0.01168 -0.00273 0.02549 65 29 H 1S -0.03654 -0.04468 0.00675 -0.00777 -0.00388 66 30 H 1S 0.00188 0.00012 -0.00181 0.00514 -0.00213 56 57 58 59 60 56 20 H 1S 0.86744 57 21 H 1S 0.00701 0.85930 58 22 H 1S -0.00013 0.02227 0.87945 59 23 H 1S 0.00005 0.00285 -0.00956 0.87117 60 24 H 1S -0.00011 -0.00211 -0.00314 0.05184 0.86371 61 25 H 1S 0.01023 0.00177 0.00038 -0.00022 0.01466 62 26 H 1S 0.06360 0.00010 0.00008 -0.00007 0.00017 63 27 H 1S 0.01539 0.00037 0.00021 0.00001 0.00012 64 28 H 1S -0.01399 0.01937 0.00222 -0.00071 0.00342 65 29 H 1S 0.00236 0.00139 -0.00176 0.00088 -0.00492 66 30 H 1S -0.00028 0.05712 -0.00332 0.00601 0.00214 61 62 63 64 65 61 25 H 1S 0.85862 62 26 H 1S 0.06004 0.86701 63 27 H 1S 0.00218 -0.00459 0.87831 64 28 H 1S 0.00967 0.00611 0.00609 0.86001 65 29 H 1S -0.00275 0.00036 -0.01137 0.00554 0.85375 66 30 H 1S -0.00534 -0.00022 0.00117 0.00365 0.01867 66 66 30 H 1S 0.87511 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09497 2 1PX 0.00000 1.08412 3 1PY 0.00000 0.00000 1.02491 4 1PZ 0.00000 0.00000 0.00000 1.04595 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08655 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 6 7 8 9 10 6 1PX 1.09763 7 1PY 0.00000 1.04506 8 1PZ 0.00000 0.00000 1.01010 9 3 C 1S 0.00000 0.00000 0.00000 1.13358 10 1PX 0.00000 0.00000 0.00000 0.00000 1.03944 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 11 12 13 14 15 11 1PY 1.01456 12 1PZ 0.00000 0.99612 13 4 C 1S 0.00000 0.00000 1.09570 14 1PX 0.00000 0.00000 0.00000 0.94970 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97653 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 16 17 18 19 20 16 1PZ 1.03952 17 5 C 1S 0.00000 1.08260 18 1PX 0.00000 0.00000 1.03151 19 1PY 0.00000 0.00000 0.00000 1.05712 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07966 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 21 22 23 24 25 21 6 C 1S 1.09381 22 1PX 0.00000 1.04757 23 1PY 0.00000 0.00000 1.04920 24 1PZ 0.00000 0.00000 0.00000 1.05254 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86935 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 26 27 28 29 30 26 8 H 1S 0.87359 27 9 H 1S 0.00000 0.85933 28 10 H 1S 0.00000 0.00000 0.87885 29 11 C 1S 0.00000 0.00000 0.00000 1.08600 30 1PX 0.00000 0.00000 0.00000 0.00000 1.01624 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 31 32 33 34 35 31 1PY 1.01251 32 1PZ 0.00000 1.12991 33 12 C 1S 0.00000 0.00000 1.08137 34 1PX 0.00000 0.00000 0.00000 1.01039 35 1PY 0.00000 0.00000 0.00000 0.00000 1.06138 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 36 37 38 39 40 36 1PZ 1.11357 37 13 C 1S 0.00000 1.09138 38 1PX 0.00000 0.00000 0.96138 39 1PY 0.00000 0.00000 0.00000 0.95680 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.99380 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 41 42 43 44 45 41 14 C 1S 1.12885 42 1PX 0.00000 0.95480 43 1PY 0.00000 0.00000 0.97807 44 1PZ 0.00000 0.00000 0.00000 1.06161 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.08423 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 46 47 48 49 50 46 1PX 1.05749 47 1PY 0.00000 1.07309 48 1PZ 0.00000 0.00000 1.06298 49 16 C 1S 0.00000 0.00000 0.00000 1.08597 50 1PX 0.00000 0.00000 0.00000 0.00000 1.11753 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 51 52 53 54 55 51 1PY 0.98753 52 1PZ 0.00000 1.05151 53 17 H 1S 0.00000 0.00000 0.87739 54 18 H 1S 0.00000 0.00000 0.00000 0.85969 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.86105 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 0.86744 57 21 H 1S 0.00000 0.85930 58 22 H 1S 0.00000 0.00000 0.87945 59 23 H 1S 0.00000 0.00000 0.00000 0.87117 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.86371 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 0.85862 62 26 H 1S 0.00000 0.86701 63 27 H 1S 0.00000 0.00000 0.87831 64 28 H 1S 0.00000 0.00000 0.00000 0.86001 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.85375 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.87511 Gross orbital populations: 1 1 1 C 1S 1.09497 2 1PX 1.08412 3 1PY 1.02491 4 1PZ 1.04595 5 2 C 1S 1.08655 6 1PX 1.09763 7 1PY 1.04506 8 1PZ 1.01010 9 3 C 1S 1.13358 10 1PX 1.03944 11 1PY 1.01456 12 1PZ 0.99612 13 4 C 1S 1.09570 14 1PX 0.94970 15 1PY 0.97653 16 1PZ 1.03952 17 5 C 1S 1.08260 18 1PX 1.03151 19 1PY 1.05712 20 1PZ 1.07966 21 6 C 1S 1.09381 22 1PX 1.04757 23 1PY 1.04920 24 1PZ 1.05254 25 7 H 1S 0.86935 26 8 H 1S 0.87359 27 9 H 1S 0.85933 28 10 H 1S 0.87885 29 11 C 1S 1.08600 30 1PX 1.01624 31 1PY 1.01251 32 1PZ 1.12991 33 12 C 1S 1.08137 34 1PX 1.01039 35 1PY 1.06138 36 1PZ 1.11357 37 13 C 1S 1.09138 38 1PX 0.96138 39 1PY 0.95680 40 1PZ 0.99380 41 14 C 1S 1.12885 42 1PX 0.95480 43 1PY 0.97807 44 1PZ 1.06161 45 15 C 1S 1.08423 46 1PX 1.05749 47 1PY 1.07309 48 1PZ 1.06298 49 16 C 1S 1.08597 50 1PX 1.11753 51 1PY 0.98753 52 1PZ 1.05151 53 17 H 1S 0.87739 54 18 H 1S 0.85969 55 19 H 1S 0.86105 56 20 H 1S 0.86744 57 21 H 1S 0.85930 58 22 H 1S 0.87945 59 23 H 1S 0.87117 60 24 H 1S 0.86371 61 25 H 1S 0.85862 62 26 H 1S 0.86701 63 27 H 1S 0.87831 64 28 H 1S 0.86001 65 29 H 1S 0.85375 66 30 H 1S 0.87511 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.249957 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.239344 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.183694 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.061444 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.250890 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243126 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.869346 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.873589 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859331 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878846 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.244658 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.266717 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 4.003364 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.123341 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.277784 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.242547 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.877387 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859688 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.861052 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867443 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859300 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.879450 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871173 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863707 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.858624 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.867015 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.878313 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.860011 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.853751 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875109 Mulliken charges: 1 1 C -0.249957 2 C -0.239344 3 C -0.183694 4 C -0.061444 5 C -0.250890 6 C -0.243126 7 H 0.130654 8 H 0.126411 9 H 0.140669 10 H 0.121154 11 C -0.244658 12 C -0.266717 13 C -0.003364 14 C -0.123341 15 C -0.277784 16 C -0.242547 17 H 0.122613 18 H 0.140312 19 H 0.138948 20 H 0.132557 21 H 0.140700 22 H 0.120550 23 H 0.128827 24 H 0.136293 25 H 0.141376 26 H 0.132985 27 H 0.121687 28 H 0.139989 29 H 0.146249 30 H 0.124891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001247 2 C 0.027768 3 C -0.058803 4 C -0.061444 5 C 0.026072 6 C 0.006855 11 C 0.010941 12 C 0.014971 13 C -0.003364 14 C 0.022909 15 C 0.001153 16 C 0.011697 APT charges: 1 1 C -0.233803 2 C -0.198784 3 C -0.085950 4 C -0.173396 5 C -0.232619 6 C -0.215144 7 H 0.097813 8 H 0.117342 9 H 0.144229 10 H 0.115740 11 C -0.218066 12 C -0.288431 13 C 0.037468 14 C 0.033470 15 C -0.348357 16 C -0.215352 17 H 0.115251 18 H 0.134656 19 H 0.132785 20 H 0.111864 21 H 0.107505 22 H 0.113462 23 H 0.119298 24 H 0.119095 25 H 0.122119 26 H 0.125263 27 H 0.115780 28 H 0.134284 29 H 0.091199 30 H 0.121090 Sum of APT charges = -0.00019 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022528 2 C 0.026063 3 C 0.035140 4 C -0.173396 5 C 0.030705 6 C 0.019894 11 C 0.022448 12 C -0.031657 13 C 0.037468 14 C 0.124668 15 C -0.081288 16 C 0.012293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1488 Y= 0.0425 Z= 0.9406 Tot= 0.9532 N-N= 4.165500834675D+02 E-N=-7.493160831573D+02 KE=-4.355699850392D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096766 -1.165213 2 O -1.060287 -1.128002 3 O -0.979941 -1.037332 4 O -0.960404 -1.028354 5 O -0.936035 -1.004578 6 O -0.879496 -0.942630 7 O -0.808136 -0.861924 8 O -0.787428 -0.841107 9 O -0.746778 -0.811138 10 O -0.729539 -0.785842 11 O -0.656260 -0.722223 12 O -0.619996 -0.666321 13 O -0.600921 -0.641293 14 O -0.580972 -0.629585 15 O -0.564361 -0.614931 16 O -0.551970 -0.579114 17 O -0.527372 -0.575232 18 O -0.526710 -0.568741 19 O -0.502930 -0.542385 20 O -0.491363 -0.522674 21 O -0.481915 -0.521016 22 O -0.467570 -0.497491 23 O -0.463378 -0.509554 24 O -0.460292 -0.502379 25 O -0.445003 -0.509672 26 O -0.433191 -0.482496 27 O -0.428837 -0.465092 28 O -0.417727 -0.473945 29 O -0.416593 -0.462660 30 O -0.404729 -0.449168 31 O -0.392966 -0.455806 32 O -0.329742 -0.412672 33 O -0.273569 -0.367929 34 V 0.006231 -0.332380 35 V 0.064690 -0.299456 36 V 0.150792 -0.218382 37 V 0.152221 -0.220565 38 V 0.154120 -0.223036 39 V 0.158273 -0.212590 40 V 0.159406 -0.228673 41 V 0.167693 -0.225256 42 V 0.174009 -0.229648 43 V 0.178794 -0.218924 44 V 0.184149 -0.246988 45 V 0.189282 -0.221034 46 V 0.204826 -0.246550 47 V 0.209604 -0.259340 48 V 0.211065 -0.262560 49 V 0.212298 -0.259913 50 V 0.213263 -0.252347 51 V 0.218266 -0.241081 52 V 0.223591 -0.252333 53 V 0.224925 -0.256946 54 V 0.226429 -0.245539 55 V 0.230234 -0.242779 56 V 0.231409 -0.254298 57 V 0.236835 -0.265444 58 V 0.238555 -0.271451 59 V 0.240598 -0.266706 60 V 0.241489 -0.271317 61 V 0.242007 -0.266864 62 V 0.243842 -0.267481 63 V 0.244528 -0.276805 64 V 0.245180 -0.262238 65 V 0.251028 -0.247064 66 V 0.253001 -0.244078 Total kinetic energy from orbitals=-4.355699850392D+01 Exact polarizability: 136.545 -4.047 94.243 2.573 1.510 66.302 Approx polarizability: 90.914 -0.470 70.983 -1.463 3.976 47.567 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 --- -494.8875 -1.7694 -1.2492 -0.3092 0.2616 1.2762 Low frequencies --- 2.2086 53.2438 84.1956 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.3904037 8.3942088 9.3957197 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 -- -494.8875 53.2438 84.1955 Red. masses -- 3.0776 2.7974 2.3669 Frc consts -- 0.4441 0.0047 0.0099 IR Inten -- 5.9021 0.1350 0.1867 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.20 -0.05 -0.05 0.10 0.03 0.02 2 6 -0.01 -0.02 -0.01 0.07 0.00 0.02 -0.07 0.07 0.14 3 6 0.32 0.08 -0.02 0.00 0.02 0.04 -0.02 -0.01 0.10 4 6 0.04 -0.08 -0.05 -0.02 0.01 0.08 -0.01 -0.01 0.03 5 6 -0.01 0.00 -0.04 -0.02 0.02 0.05 0.00 -0.01 -0.01 6 6 -0.01 0.02 0.00 0.10 -0.02 -0.10 0.07 -0.03 -0.09 7 1 0.00 -0.02 0.01 0.31 -0.07 0.07 0.23 0.09 0.10 8 1 -0.06 -0.05 0.06 0.00 -0.04 -0.02 -0.22 -0.02 0.22 9 1 0.02 0.03 0.00 -0.11 0.11 0.01 -0.05 0.02 -0.04 10 1 -0.04 0.03 0.01 0.19 -0.05 -0.13 0.18 -0.03 -0.16 11 6 0.00 0.01 0.02 -0.09 0.03 -0.13 0.00 -0.04 0.10 12 6 0.02 -0.04 0.02 -0.04 -0.01 0.06 -0.03 0.00 -0.02 13 6 -0.05 -0.10 0.01 -0.01 0.00 0.08 -0.02 0.01 -0.03 14 6 -0.17 0.08 0.01 0.00 -0.01 0.06 -0.01 0.02 -0.06 15 6 -0.12 0.03 -0.02 -0.02 -0.02 0.02 -0.07 0.04 -0.15 16 6 -0.04 0.01 0.02 -0.17 0.04 -0.09 0.04 -0.07 -0.02 17 1 0.01 0.03 0.01 -0.19 0.07 -0.22 0.09 -0.11 0.21 18 1 0.05 -0.06 -0.01 0.06 0.02 0.12 -0.11 -0.02 -0.06 19 1 -0.15 0.01 0.02 0.04 -0.13 -0.02 -0.08 0.25 -0.18 20 1 -0.01 -0.01 -0.01 -0.30 0.07 0.01 0.13 -0.16 -0.10 21 1 -0.07 0.07 -0.10 0.09 0.06 0.09 -0.10 0.27 0.18 22 1 0.01 -0.01 -0.01 0.28 -0.09 -0.18 0.15 -0.01 -0.08 23 1 0.00 0.03 0.01 0.03 -0.01 -0.22 -0.01 -0.09 -0.16 24 1 -0.07 -0.02 -0.03 -0.01 -0.02 0.15 0.02 -0.03 0.04 25 1 0.02 -0.03 0.01 -0.14 -0.09 0.13 0.03 0.06 -0.07 26 1 0.01 0.02 0.01 0.04 0.00 -0.23 -0.10 0.04 0.19 27 1 -0.04 0.04 0.05 -0.21 0.07 -0.22 0.07 -0.10 0.05 28 1 -0.05 0.03 -0.04 0.01 0.03 0.12 -0.19 -0.05 -0.31 29 1 0.25 -0.31 0.34 0.01 0.00 0.06 0.04 0.02 -0.05 30 1 0.62 0.22 0.14 -0.02 0.05 0.01 0.01 -0.06 0.15 4 5 6 A A A Frequencies -- 99.6883 160.3729 189.1226 Red. masses -- 2.4166 2.1886 1.6721 Frc consts -- 0.0141 0.0332 0.0352 IR Inten -- 0.1227 1.6974 0.3353 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.11 -0.01 0.04 0.02 0.01 0.11 -0.08 -0.02 2 6 0.00 -0.04 -0.04 0.21 -0.07 -0.03 -0.05 0.01 0.01 3 6 0.03 0.04 -0.01 -0.02 -0.05 0.02 -0.03 -0.03 0.00 4 6 -0.02 0.02 0.04 -0.02 -0.04 0.06 -0.01 -0.02 -0.02 5 6 -0.04 0.03 0.13 -0.02 -0.02 -0.01 -0.02 -0.01 -0.05 6 6 0.01 -0.03 0.03 -0.01 0.07 0.03 -0.07 0.13 0.09 7 1 0.13 -0.18 0.09 -0.07 -0.03 -0.06 0.25 -0.24 0.23 8 1 -0.05 -0.07 -0.08 0.42 0.05 -0.15 -0.19 -0.07 0.04 9 1 -0.06 0.16 0.15 -0.04 -0.10 -0.04 0.04 -0.15 -0.06 10 1 0.03 -0.08 0.07 -0.11 0.12 0.05 -0.36 0.21 0.21 11 6 -0.04 0.00 -0.03 0.00 0.04 0.05 0.03 0.01 0.00 12 6 -0.09 0.08 -0.20 -0.02 0.02 -0.05 0.03 -0.01 0.01 13 6 -0.03 0.01 -0.05 0.00 -0.03 0.04 0.00 -0.01 -0.02 14 6 -0.01 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.01 -0.02 15 6 0.02 0.00 0.06 -0.11 0.06 -0.08 0.00 0.00 0.00 16 6 0.10 0.02 0.07 -0.03 0.02 -0.02 0.00 0.01 -0.01 17 1 0.00 0.03 -0.02 0.09 0.01 0.13 0.03 0.01 0.00 18 1 -0.22 -0.04 -0.40 -0.05 -0.04 -0.15 0.06 0.01 0.05 19 1 -0.02 0.01 0.10 -0.09 0.28 -0.15 0.00 -0.01 0.01 20 1 0.22 0.11 0.00 0.00 -0.04 -0.06 -0.01 0.00 0.00 21 1 -0.01 0.00 -0.04 0.30 -0.33 0.02 -0.07 0.16 0.05 22 1 0.12 -0.17 -0.12 0.04 0.12 0.08 0.26 -0.18 -0.29 23 1 -0.01 0.02 -0.04 0.06 0.14 0.08 0.14 0.35 0.21 24 1 -0.08 -0.03 0.24 -0.02 0.01 -0.09 -0.03 0.05 -0.22 25 1 -0.06 0.33 -0.28 0.01 0.13 -0.09 0.04 -0.06 0.02 26 1 -0.15 -0.10 0.03 -0.08 0.12 0.12 0.03 0.03 0.00 27 1 0.15 -0.03 0.22 -0.03 0.04 0.01 0.00 0.03 -0.02 28 1 0.02 0.00 0.06 -0.31 -0.01 -0.18 0.01 0.01 0.01 29 1 0.02 -0.08 0.05 0.01 -0.04 0.03 -0.04 0.02 -0.04 30 1 0.08 0.11 0.00 -0.13 -0.03 -0.08 -0.04 -0.06 0.01 7 8 9 A A A Frequencies -- 215.7736 250.6866 318.0518 Red. masses -- 2.4135 1.6551 2.8381 Frc consts -- 0.0662 0.0613 0.1692 IR Inten -- 1.2094 0.6044 0.6562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.04 -0.01 -0.05 2 6 0.00 -0.01 -0.02 -0.01 0.01 -0.01 -0.12 0.06 -0.06 3 6 0.02 0.06 0.02 0.02 0.01 -0.01 0.00 0.05 -0.08 4 6 0.00 0.05 0.05 0.01 0.01 -0.02 0.06 0.07 -0.05 5 6 0.16 -0.10 -0.14 0.02 0.00 0.00 0.06 0.06 -0.01 6 6 0.05 -0.04 0.03 0.01 -0.01 0.01 0.00 0.01 0.01 7 1 -0.02 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.01 -0.01 8 1 0.01 -0.01 -0.06 -0.04 -0.01 0.01 -0.24 -0.01 0.00 9 1 0.21 -0.45 -0.21 0.03 0.01 0.01 0.09 0.07 0.02 10 1 -0.07 0.01 0.06 0.01 -0.01 0.01 -0.01 -0.03 0.05 11 6 -0.11 -0.06 -0.01 0.03 0.03 0.14 0.00 -0.02 -0.02 12 6 -0.13 0.05 -0.01 0.00 0.02 -0.08 0.00 -0.03 -0.03 13 6 -0.01 0.08 0.06 0.01 0.00 -0.03 0.07 -0.06 0.10 14 6 0.00 0.09 0.03 0.02 -0.01 0.01 0.14 -0.14 0.21 15 6 0.02 0.00 0.00 0.05 -0.04 0.03 -0.07 0.02 -0.01 16 6 -0.02 -0.05 0.02 -0.13 -0.01 -0.07 -0.04 -0.01 0.02 17 1 -0.16 -0.07 -0.02 0.25 -0.06 0.33 0.00 0.01 -0.04 18 1 -0.22 0.01 -0.08 -0.12 -0.05 -0.20 -0.01 -0.10 -0.14 19 1 0.03 -0.03 0.00 0.10 -0.23 0.01 0.03 0.41 -0.20 20 1 0.01 -0.01 0.01 -0.38 -0.13 0.08 -0.03 -0.03 0.01 21 1 0.00 -0.04 -0.02 -0.03 0.03 -0.02 -0.17 0.19 -0.09 22 1 -0.03 -0.04 0.03 -0.01 -0.02 -0.01 -0.05 -0.08 -0.09 23 1 0.15 -0.03 0.16 0.01 -0.01 0.01 0.02 0.01 0.02 24 1 0.36 0.08 -0.39 0.02 0.00 0.01 0.06 0.06 0.01 25 1 -0.17 0.17 -0.02 0.09 0.18 -0.16 -0.03 0.10 -0.04 26 1 -0.12 -0.12 -0.01 -0.13 0.25 0.29 0.00 -0.04 -0.03 27 1 0.00 -0.12 0.04 -0.23 0.05 -0.35 -0.04 0.02 0.02 28 1 0.09 0.00 -0.03 0.17 0.03 0.16 -0.46 -0.11 -0.16 29 1 0.05 0.09 0.05 0.03 -0.03 0.02 0.15 -0.21 0.24 30 1 0.06 0.12 0.02 0.03 0.01 0.00 -0.10 -0.04 -0.10 10 11 12 A A A Frequencies -- 376.8688 416.8691 450.3188 Red. masses -- 3.9699 2.8722 3.5871 Frc consts -- 0.3322 0.2941 0.4286 IR Inten -- 2.5953 8.1515 3.7853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 -0.07 -0.01 -0.08 0.03 0.00 0.03 0.00 2 6 -0.06 -0.14 0.04 0.02 -0.09 0.04 -0.03 0.09 -0.06 3 6 0.05 -0.06 0.06 0.02 0.12 0.13 -0.04 0.12 -0.03 4 6 0.00 -0.09 0.10 -0.07 0.10 -0.01 -0.11 0.08 0.17 5 6 -0.13 0.06 -0.08 -0.03 0.03 -0.08 0.03 -0.04 0.03 6 6 -0.14 0.02 -0.12 -0.10 -0.06 -0.05 0.07 -0.01 0.02 7 1 -0.07 -0.05 -0.07 0.01 -0.12 0.08 0.00 0.07 -0.03 8 1 -0.09 -0.15 0.09 0.09 -0.04 -0.11 -0.07 0.07 -0.08 9 1 -0.20 0.08 -0.11 0.01 -0.10 -0.09 -0.04 -0.33 -0.10 10 1 -0.12 -0.01 -0.10 -0.04 -0.09 -0.07 0.07 0.00 0.01 11 6 0.04 0.02 -0.02 -0.01 0.06 0.02 0.10 0.08 -0.02 12 6 0.02 0.15 0.04 -0.01 -0.01 0.03 0.08 0.03 0.01 13 6 0.04 0.02 0.25 -0.10 0.05 -0.15 -0.11 -0.14 0.10 14 6 0.08 0.08 0.07 0.12 -0.12 0.05 -0.09 -0.12 -0.04 15 6 0.10 -0.04 -0.07 0.05 -0.01 -0.01 -0.07 -0.18 -0.03 16 6 0.09 -0.01 -0.10 0.05 0.04 -0.04 0.10 0.03 -0.12 17 1 -0.03 -0.06 0.01 0.03 0.01 0.09 0.12 -0.01 0.07 18 1 -0.04 0.00 -0.21 0.10 0.14 0.29 0.18 -0.05 -0.12 19 1 0.14 -0.11 -0.10 0.10 0.11 -0.08 -0.10 -0.34 0.05 20 1 0.09 -0.01 -0.11 0.06 0.05 -0.05 0.23 0.04 -0.19 21 1 -0.08 -0.09 0.02 0.07 -0.23 0.04 -0.04 0.12 -0.06 22 1 0.00 0.05 -0.11 0.07 -0.04 -0.03 -0.07 -0.02 0.04 23 1 -0.17 0.03 -0.17 -0.15 -0.11 -0.08 0.07 -0.02 0.04 24 1 -0.18 0.05 -0.09 0.10 0.10 -0.15 0.25 0.10 -0.12 25 1 -0.05 0.45 -0.01 0.06 -0.33 0.08 0.11 0.12 -0.03 26 1 0.06 0.04 -0.03 -0.05 0.14 0.07 0.08 0.18 0.02 27 1 0.09 -0.03 -0.11 0.06 0.00 -0.03 0.13 0.11 0.05 28 1 0.16 -0.02 -0.04 -0.12 -0.03 0.01 -0.01 -0.10 0.13 29 1 0.18 0.18 0.03 0.23 -0.29 0.17 -0.06 -0.02 -0.07 30 1 0.15 0.00 0.10 0.18 0.25 0.17 -0.01 0.25 -0.07 13 14 15 A A A Frequencies -- 473.6347 508.2387 546.1510 Red. masses -- 3.3475 3.6790 2.5818 Frc consts -- 0.4424 0.5599 0.4537 IR Inten -- 1.8014 0.3131 10.7534 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.05 0.06 0.00 0.21 -0.01 -0.04 0.10 2 6 0.03 -0.01 0.02 0.10 0.18 -0.03 0.03 0.01 0.02 3 6 -0.06 0.06 0.07 0.04 -0.02 -0.13 0.00 0.06 0.03 4 6 -0.02 0.07 -0.06 -0.07 -0.04 -0.21 0.05 0.08 0.02 5 6 0.01 0.03 -0.02 -0.07 -0.12 -0.02 0.02 0.12 -0.07 6 6 -0.05 -0.03 0.00 -0.10 -0.10 0.04 -0.13 -0.04 -0.03 7 1 0.05 -0.08 0.11 0.21 -0.12 0.42 0.12 -0.16 0.29 8 1 0.13 0.05 -0.12 0.13 0.18 0.00 0.09 0.06 -0.07 9 1 0.06 0.04 0.02 0.06 -0.05 0.07 0.10 -0.04 -0.07 10 1 0.01 -0.04 -0.02 0.09 -0.03 -0.17 0.11 -0.12 -0.12 11 6 0.21 -0.14 -0.07 -0.05 0.05 0.01 0.00 -0.01 0.00 12 6 0.13 0.13 -0.03 -0.04 0.08 0.05 0.01 -0.13 -0.03 13 6 -0.01 0.09 -0.05 -0.02 0.04 0.09 0.08 -0.13 0.09 14 6 -0.11 0.08 0.10 0.03 0.01 0.08 -0.02 0.00 -0.13 15 6 -0.11 -0.09 0.01 0.03 -0.04 -0.03 0.00 0.07 0.01 16 6 -0.05 -0.12 0.03 0.05 0.01 -0.07 -0.03 0.03 0.06 17 1 0.03 -0.08 -0.22 -0.06 -0.05 0.08 0.04 0.08 -0.06 18 1 -0.03 0.11 -0.08 -0.03 0.06 0.02 0.02 -0.24 -0.24 19 1 -0.09 -0.02 -0.02 0.07 -0.06 -0.07 -0.07 0.03 0.09 20 1 -0.21 -0.25 0.10 0.14 0.05 -0.12 -0.07 0.03 0.08 21 1 0.10 -0.16 0.06 0.05 0.14 -0.11 0.03 -0.11 -0.02 22 1 0.07 -0.04 -0.02 0.16 -0.11 0.01 0.15 -0.06 -0.10 23 1 -0.09 -0.07 -0.03 -0.23 -0.28 -0.03 -0.30 -0.23 -0.15 24 1 0.03 0.04 -0.01 -0.13 -0.15 0.02 0.12 0.20 -0.19 25 1 0.18 0.24 -0.10 -0.07 0.12 0.06 -0.01 0.08 -0.07 26 1 0.34 -0.29 -0.21 -0.06 0.11 0.04 0.00 -0.05 -0.02 27 1 -0.15 0.11 -0.10 0.09 -0.04 0.02 -0.04 0.01 0.02 28 1 -0.10 -0.13 -0.12 0.00 -0.04 0.00 0.07 0.09 0.03 29 1 -0.05 0.02 0.14 0.06 0.06 0.05 -0.21 0.19 -0.27 30 1 -0.10 0.03 0.04 -0.08 -0.13 -0.15 -0.11 -0.01 -0.02 16 17 18 A A A Frequencies -- 588.4868 664.6869 728.8826 Red. masses -- 2.3574 2.3278 1.2917 Frc consts -- 0.4810 0.6059 0.4043 IR Inten -- 28.1681 0.6879 14.3781 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.03 -0.02 0.02 0.03 -0.01 0.02 -0.01 2 6 0.01 0.07 -0.05 0.00 0.02 -0.04 -0.04 0.03 -0.01 3 6 0.05 -0.02 -0.09 0.00 -0.10 -0.08 -0.08 0.00 0.00 4 6 -0.08 -0.06 0.17 0.10 -0.06 0.18 0.00 -0.01 0.01 5 6 -0.09 -0.08 0.02 0.02 0.09 0.01 0.00 -0.02 0.01 6 6 -0.02 -0.01 -0.01 -0.05 0.03 0.00 0.02 0.01 0.01 7 1 0.02 0.01 0.06 0.07 -0.10 0.19 0.09 -0.01 0.10 8 1 -0.08 0.02 0.07 0.00 0.01 0.06 0.16 0.14 -0.16 9 1 -0.18 -0.32 -0.11 0.02 -0.14 -0.06 0.00 0.01 0.01 10 1 0.06 0.01 -0.10 0.23 -0.08 -0.09 0.03 0.01 -0.01 11 6 0.07 -0.05 0.00 -0.02 -0.01 -0.02 0.01 -0.01 0.02 12 6 0.02 0.03 -0.01 -0.01 0.00 -0.05 0.01 -0.02 0.02 13 6 -0.06 0.02 -0.04 0.05 0.08 -0.10 -0.02 -0.04 0.02 14 6 0.08 -0.04 -0.06 -0.04 0.05 0.08 0.00 0.03 -0.04 15 6 0.08 0.10 0.02 -0.06 -0.05 0.01 0.04 0.07 -0.04 16 6 -0.03 -0.01 0.09 -0.01 -0.02 -0.03 0.01 0.00 0.00 17 1 -0.07 0.06 -0.16 0.14 -0.08 0.14 -0.07 0.03 -0.07 18 1 -0.03 0.04 0.00 0.04 0.15 0.22 -0.03 -0.07 -0.08 19 1 0.06 0.34 -0.03 -0.03 -0.17 0.00 0.02 -0.13 0.03 20 1 -0.31 -0.10 0.24 0.16 0.03 -0.12 -0.01 -0.03 0.01 21 1 -0.08 0.20 -0.13 -0.04 0.06 -0.09 0.07 -0.20 0.07 22 1 0.00 0.00 0.01 0.09 -0.03 -0.14 0.03 -0.08 -0.13 23 1 -0.09 -0.07 -0.06 -0.26 -0.18 -0.15 0.01 -0.01 0.01 24 1 0.04 0.03 -0.14 0.10 0.19 -0.21 -0.02 -0.03 0.03 25 1 0.08 0.04 -0.04 -0.02 -0.27 0.04 0.04 0.07 -0.03 26 1 0.16 -0.21 -0.12 -0.14 0.12 0.11 0.08 -0.08 -0.05 27 1 -0.14 0.04 -0.23 0.05 -0.02 0.16 0.01 -0.03 -0.04 28 1 -0.10 0.01 -0.12 0.04 -0.02 0.05 0.24 0.13 0.05 29 1 0.03 -0.02 -0.07 0.08 -0.15 0.22 0.47 -0.52 0.39 30 1 0.20 0.19 -0.07 -0.14 -0.12 -0.16 -0.15 -0.06 -0.01 19 20 21 A A A Frequencies -- 779.1879 809.5542 826.0455 Red. masses -- 1.2561 1.7330 1.6114 Frc consts -- 0.4493 0.6692 0.6478 IR Inten -- 5.9665 18.3609 8.3477 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.01 -0.03 0.04 -0.04 0.02 0.01 -0.04 2 6 0.08 -0.02 0.00 -0.02 -0.05 0.00 -0.01 -0.05 0.00 3 6 0.03 0.00 0.01 0.03 -0.05 0.00 0.00 0.00 0.03 4 6 -0.01 0.04 -0.01 0.01 -0.02 -0.05 -0.02 0.01 -0.09 5 6 -0.03 0.04 0.00 0.04 0.03 0.05 -0.03 0.01 0.07 6 6 -0.03 -0.02 0.01 0.03 0.07 0.05 0.03 0.06 0.06 7 1 -0.20 0.03 -0.26 0.05 -0.07 0.09 -0.04 -0.01 -0.08 8 1 -0.30 -0.23 0.16 0.05 -0.02 0.06 -0.04 -0.06 -0.02 9 1 0.03 -0.08 0.00 0.16 -0.14 0.06 0.14 -0.31 0.06 10 1 -0.03 -0.04 0.03 0.36 -0.08 -0.05 0.36 -0.07 -0.05 11 6 0.00 0.00 0.03 -0.03 0.04 0.09 0.00 0.01 -0.05 12 6 0.00 0.01 0.02 -0.01 0.05 0.10 -0.02 0.01 -0.03 13 6 -0.01 0.00 -0.01 -0.03 0.01 -0.06 -0.02 -0.03 0.06 14 6 0.00 -0.01 -0.02 0.03 -0.08 -0.03 -0.06 0.04 -0.02 15 6 -0.01 0.02 -0.03 -0.03 -0.04 -0.02 0.06 -0.03 0.04 16 6 -0.01 0.01 0.00 -0.02 0.02 -0.01 0.08 -0.01 0.01 17 1 -0.10 0.03 -0.06 -0.38 0.10 -0.18 0.12 -0.07 0.10 18 1 -0.06 -0.02 -0.03 -0.23 -0.05 -0.10 0.17 0.06 0.07 19 1 -0.02 -0.13 0.02 -0.01 -0.10 -0.02 -0.03 0.28 0.04 20 1 0.03 -0.03 -0.03 0.05 -0.02 -0.06 -0.21 0.01 0.18 21 1 -0.06 0.39 0.00 -0.01 -0.10 -0.01 0.02 -0.02 0.07 22 1 -0.10 0.14 0.33 0.07 -0.04 -0.20 -0.01 0.01 -0.02 23 1 -0.04 0.03 -0.05 -0.18 -0.13 -0.12 -0.19 -0.08 -0.17 24 1 0.05 0.10 -0.10 0.04 0.11 -0.17 0.03 0.14 -0.25 25 1 0.05 0.07 -0.02 0.13 0.30 -0.07 -0.12 -0.14 0.07 26 1 0.09 -0.07 -0.06 0.25 -0.15 -0.17 -0.17 0.08 0.09 27 1 0.01 0.00 0.03 0.00 0.00 0.04 -0.04 0.03 -0.30 28 1 0.11 0.07 0.07 -0.07 -0.01 0.09 -0.09 -0.13 -0.21 29 1 0.14 -0.18 0.12 -0.09 0.04 -0.12 0.08 -0.06 0.08 30 1 -0.38 -0.18 -0.19 0.12 -0.06 0.07 -0.12 -0.11 0.00 22 23 24 A A A Frequencies -- 841.4288 885.9612 908.6536 Red. masses -- 1.7873 1.8160 1.9389 Frc consts -- 0.7456 0.8398 0.9432 IR Inten -- 5.7944 67.3799 7.5874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.03 -0.09 0.05 -0.09 0.02 0.00 0.07 2 6 0.01 0.01 0.01 0.01 0.00 0.03 -0.01 -0.07 -0.04 3 6 0.04 -0.03 -0.02 0.15 0.04 0.06 -0.04 0.00 -0.01 4 6 0.04 -0.01 0.06 -0.04 0.04 -0.01 -0.01 -0.01 -0.02 5 6 0.09 0.06 -0.08 -0.01 -0.07 0.07 0.04 0.01 -0.08 6 6 0.00 -0.03 -0.03 -0.01 -0.01 -0.03 0.05 0.07 0.05 7 1 0.05 -0.04 0.13 0.13 -0.03 0.16 -0.06 -0.09 0.04 8 1 0.04 0.02 0.09 0.12 0.05 0.18 -0.14 -0.12 -0.03 9 1 0.00 0.38 -0.01 -0.07 -0.17 -0.02 0.05 0.25 0.02 10 1 -0.18 0.02 0.06 -0.07 -0.03 0.05 0.24 0.08 -0.14 11 6 -0.03 0.06 0.04 0.02 -0.02 0.00 0.02 -0.01 0.01 12 6 -0.05 0.08 0.02 -0.01 0.05 -0.04 -0.03 0.12 -0.08 13 6 -0.03 -0.02 -0.01 -0.01 -0.01 0.03 -0.01 -0.04 0.08 14 6 -0.05 -0.03 -0.07 0.03 -0.03 0.00 0.06 -0.07 -0.03 15 6 0.02 -0.09 0.02 -0.02 0.04 -0.03 -0.06 0.05 -0.07 16 6 0.09 0.01 0.01 -0.03 -0.01 0.03 -0.02 -0.02 0.06 17 1 -0.21 0.04 -0.06 0.08 0.00 0.01 0.06 0.05 -0.02 18 1 0.01 0.10 0.08 0.09 0.13 0.13 0.23 0.28 0.26 19 1 -0.10 0.20 0.07 -0.01 -0.14 0.01 -0.06 -0.27 0.04 20 1 -0.25 -0.05 0.19 0.03 -0.07 -0.02 -0.03 -0.21 0.03 21 1 -0.04 -0.01 -0.09 -0.06 -0.10 -0.13 -0.04 0.06 -0.03 22 1 0.04 -0.02 -0.06 0.10 -0.06 -0.36 0.00 0.00 0.06 23 1 0.12 0.00 0.14 0.08 0.03 0.05 -0.09 -0.15 0.01 24 1 0.00 -0.08 0.22 0.12 -0.02 0.07 -0.17 -0.11 0.05 25 1 -0.04 -0.02 0.04 -0.03 -0.14 0.03 -0.14 -0.27 0.10 26 1 0.02 -0.09 -0.03 -0.04 -0.06 0.03 -0.10 -0.19 0.06 27 1 -0.06 0.09 -0.36 -0.01 0.01 0.10 -0.04 0.08 0.05 28 1 -0.19 -0.19 -0.17 0.12 0.11 0.10 0.18 0.15 0.16 29 1 0.06 -0.13 0.03 -0.04 0.11 -0.09 0.03 0.01 -0.08 30 1 -0.26 -0.18 -0.14 -0.51 -0.32 -0.23 0.15 0.16 0.04 25 26 27 A A A Frequencies -- 921.0494 930.2568 935.2366 Red. masses -- 1.9248 1.8638 2.3387 Frc consts -- 0.9621 0.9503 1.2052 IR Inten -- 6.4780 13.9037 3.7748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.10 -0.05 0.08 -0.10 0.01 -0.03 0.01 2 6 -0.04 -0.11 -0.06 0.12 -0.02 -0.01 -0.02 0.02 0.03 3 6 0.04 0.05 0.04 -0.07 -0.01 0.02 0.01 -0.02 -0.02 4 6 -0.03 0.01 0.03 -0.02 0.02 0.01 0.01 -0.01 -0.02 5 6 -0.01 -0.05 -0.08 0.11 -0.07 0.02 0.00 0.07 -0.01 6 6 0.09 0.10 0.03 -0.12 -0.01 0.01 0.02 -0.02 0.00 7 1 -0.02 -0.12 0.14 -0.06 -0.21 0.09 0.03 0.08 -0.05 8 1 -0.14 -0.15 -0.01 -0.17 -0.17 0.25 0.09 0.08 -0.03 9 1 -0.18 0.20 -0.09 0.20 0.16 0.15 0.02 -0.01 -0.01 10 1 0.25 0.19 -0.23 0.00 -0.03 -0.02 -0.04 -0.06 0.09 11 6 0.01 -0.03 -0.04 0.01 -0.03 -0.05 -0.04 0.00 -0.06 12 6 0.03 -0.06 0.05 0.02 0.01 0.03 0.08 0.16 0.03 13 6 -0.03 0.02 -0.04 -0.02 0.00 0.01 -0.02 -0.03 0.02 14 6 -0.01 0.02 0.01 -0.01 0.00 -0.04 0.02 -0.05 -0.14 15 6 0.04 0.02 0.05 0.01 0.01 0.03 0.04 -0.03 0.06 16 6 -0.03 0.00 -0.04 -0.02 -0.01 -0.01 -0.17 -0.07 0.05 17 1 0.09 -0.12 0.08 0.10 -0.12 0.10 0.09 -0.16 0.15 18 1 -0.12 -0.14 -0.14 -0.01 -0.03 -0.04 0.18 0.16 0.06 19 1 0.06 0.16 -0.03 -0.02 0.08 0.03 0.03 0.22 0.00 20 1 0.08 0.18 -0.06 0.02 0.10 0.00 0.16 0.27 -0.08 21 1 -0.13 -0.02 -0.18 0.03 0.39 0.06 0.01 -0.12 0.01 22 1 0.02 -0.05 -0.03 0.22 0.20 -0.28 -0.06 -0.05 0.09 23 1 -0.04 -0.15 0.06 -0.12 -0.19 0.10 0.05 0.08 -0.03 24 1 -0.18 -0.18 0.12 0.03 -0.14 0.20 0.05 0.10 -0.07 25 1 0.09 0.17 -0.06 -0.02 0.11 0.02 0.01 0.17 0.05 26 1 0.04 0.19 -0.01 -0.03 0.14 0.03 -0.04 0.27 0.04 27 1 0.04 -0.09 0.10 0.01 -0.04 0.07 0.03 -0.30 0.45 28 1 -0.07 -0.02 -0.03 -0.02 -0.01 -0.02 -0.08 -0.11 -0.12 29 1 -0.04 0.01 0.01 0.08 -0.15 0.07 0.12 -0.21 -0.01 30 1 -0.38 -0.03 -0.22 0.16 0.24 0.05 0.02 -0.13 0.03 28 29 30 A A A Frequencies -- 961.1958 1021.1069 1032.9378 Red. masses -- 2.1445 1.8498 2.0857 Frc consts -- 1.1673 1.1364 1.3111 IR Inten -- 11.6191 5.8696 4.3020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.01 -0.06 -0.12 -0.07 -0.02 -0.01 2 6 0.01 -0.01 -0.02 0.00 0.13 0.00 0.08 0.02 0.01 3 6 -0.02 0.04 0.03 0.05 0.05 0.07 -0.04 -0.04 0.00 4 6 0.00 0.01 0.01 0.02 -0.05 0.08 -0.05 0.00 -0.02 5 6 -0.01 -0.07 0.01 0.01 -0.05 -0.09 -0.02 0.09 -0.05 6 6 -0.03 0.01 0.00 -0.03 0.00 0.09 0.08 -0.03 0.04 7 1 -0.04 -0.05 0.01 -0.09 0.00 -0.20 0.05 -0.06 0.12 8 1 -0.08 -0.06 -0.05 0.01 0.12 -0.28 0.03 -0.03 0.28 9 1 -0.03 -0.02 0.01 0.27 0.21 0.17 -0.14 0.05 -0.12 10 1 0.02 0.07 -0.09 0.19 -0.16 0.07 0.07 -0.16 0.19 11 6 -0.05 0.15 0.08 0.00 -0.01 0.01 -0.05 0.02 0.03 12 6 0.05 -0.04 -0.09 0.01 0.01 -0.01 0.06 0.02 -0.05 13 6 0.03 0.00 0.01 -0.02 -0.01 -0.02 -0.05 -0.06 0.00 14 6 -0.01 0.08 0.02 0.00 -0.01 0.01 -0.07 0.00 0.10 15 6 0.06 -0.13 -0.05 0.01 0.02 0.01 0.05 0.12 0.01 16 6 -0.09 -0.05 0.08 0.00 0.00 -0.02 0.02 -0.08 -0.06 17 1 -0.08 0.49 -0.26 -0.05 -0.05 0.01 -0.22 -0.09 -0.01 18 1 0.29 -0.04 -0.08 -0.03 0.03 0.03 0.26 -0.01 -0.06 19 1 0.13 0.04 -0.15 0.03 0.03 -0.01 0.07 0.04 -0.03 20 1 0.08 -0.02 -0.05 0.02 0.03 -0.02 0.01 0.03 -0.02 21 1 0.01 0.08 0.03 0.15 0.03 0.22 -0.04 0.14 -0.09 22 1 0.04 0.06 -0.04 -0.17 -0.16 0.03 -0.07 -0.18 -0.11 23 1 -0.04 -0.06 0.02 -0.21 -0.11 -0.12 0.07 -0.01 0.05 24 1 -0.05 -0.09 0.05 -0.47 -0.19 -0.11 0.11 0.09 0.01 25 1 0.13 -0.20 -0.08 0.06 -0.04 -0.03 0.18 -0.12 -0.08 26 1 0.09 -0.15 -0.08 0.05 0.01 -0.02 0.12 0.01 -0.08 27 1 0.01 -0.19 0.19 0.02 -0.08 -0.01 0.09 -0.47 -0.16 28 1 0.06 -0.21 -0.32 -0.01 0.02 0.03 0.18 0.09 -0.03 29 1 0.16 0.11 0.04 -0.10 0.09 -0.07 -0.24 0.04 0.02 30 1 -0.09 0.08 -0.05 -0.17 -0.13 0.00 0.09 0.08 0.04 31 32 33 A A A Frequencies -- 1037.3712 1057.3514 1076.9705 Red. masses -- 2.0535 1.7767 1.1613 Frc consts -- 1.3020 1.1703 0.7936 IR Inten -- 4.7168 0.7330 10.0668 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 0.04 0.00 0.01 0.00 0.04 0.03 0.02 2 6 -0.10 -0.05 -0.02 0.00 -0.02 0.01 -0.02 -0.05 0.01 3 6 0.02 0.04 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 4 6 0.04 0.00 0.02 -0.01 0.00 -0.01 -0.02 0.00 0.02 5 6 0.05 -0.07 0.08 0.01 0.02 0.00 0.01 0.01 0.00 6 6 -0.10 0.02 -0.07 0.00 -0.01 0.00 0.00 -0.03 -0.02 7 1 -0.05 0.05 -0.09 0.02 0.01 0.01 0.15 0.21 -0.01 8 1 -0.07 -0.02 -0.31 0.01 -0.01 0.06 0.17 0.06 0.31 9 1 0.14 -0.06 0.11 0.05 0.02 0.03 0.55 0.08 0.34 10 1 -0.15 0.21 -0.22 -0.01 -0.01 0.02 -0.08 -0.01 0.03 11 6 -0.06 0.00 0.04 0.08 -0.06 0.08 0.01 0.01 -0.01 12 6 0.05 0.07 -0.03 -0.07 0.00 -0.08 0.00 -0.02 0.00 13 6 0.03 -0.05 -0.02 0.00 -0.03 0.08 -0.05 0.00 0.00 14 6 -0.04 -0.03 0.04 -0.05 0.05 -0.05 0.00 0.00 0.02 15 6 0.00 0.08 0.03 0.07 0.00 0.08 0.01 0.01 -0.01 16 6 0.03 -0.05 -0.06 -0.05 0.06 -0.10 0.00 -0.01 0.01 17 1 -0.31 -0.22 0.05 -0.08 0.01 -0.07 0.07 0.05 -0.02 18 1 0.14 0.08 0.04 -0.27 0.19 0.27 0.04 -0.04 -0.05 19 1 -0.03 0.03 0.06 0.30 0.18 -0.25 0.03 0.00 -0.03 20 1 -0.02 0.04 0.00 0.20 0.00 -0.22 0.01 -0.01 0.00 21 1 0.05 -0.12 0.14 -0.01 0.00 -0.01 -0.18 -0.10 -0.29 22 1 0.15 0.30 0.12 0.02 0.03 0.00 0.00 0.00 0.03 23 1 -0.03 0.01 0.01 0.02 0.01 0.01 0.05 0.14 -0.08 24 1 0.09 -0.03 0.07 0.03 0.02 -0.01 -0.28 0.01 -0.23 25 1 0.11 -0.07 -0.04 0.16 -0.31 -0.09 0.01 0.00 -0.01 26 1 0.10 0.02 -0.07 0.21 -0.16 -0.08 -0.01 0.01 0.00 27 1 0.06 -0.35 -0.16 0.03 0.09 0.16 0.00 -0.02 0.01 28 1 0.02 0.08 0.08 -0.39 0.00 0.24 0.08 0.01 -0.04 29 1 -0.25 -0.03 -0.03 0.04 -0.03 0.03 -0.01 0.04 0.00 30 1 -0.08 -0.02 -0.06 0.01 0.01 0.00 -0.07 0.18 -0.15 34 35 36 A A A Frequencies -- 1094.3799 1104.3449 1108.4191 Red. masses -- 1.9062 1.1386 1.5286 Frc consts -- 1.3451 0.8182 1.1065 IR Inten -- 1.4503 6.3065 6.2129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.01 -0.01 0.00 0.00 -0.01 0.12 0.01 2 6 0.06 0.01 -0.05 0.02 0.01 -0.01 0.00 -0.06 -0.05 3 6 -0.04 0.04 0.10 -0.01 0.01 0.03 0.03 -0.02 -0.01 4 6 0.08 0.02 -0.01 0.02 0.00 0.01 0.00 -0.02 0.01 5 6 -0.09 -0.04 0.02 -0.02 -0.01 0.01 -0.05 0.08 -0.01 6 6 0.05 -0.03 -0.03 0.01 0.00 -0.01 0.03 -0.10 0.02 7 1 0.10 0.08 0.10 0.02 0.02 0.02 0.16 0.14 0.14 8 1 -0.07 -0.06 0.05 -0.01 -0.01 0.00 -0.21 -0.16 -0.30 9 1 0.02 -0.17 0.03 0.00 -0.04 0.00 0.20 -0.02 0.12 10 1 -0.09 0.11 -0.09 -0.02 0.02 -0.02 -0.16 0.14 -0.09 11 6 -0.05 -0.01 0.04 -0.03 0.00 0.02 0.01 0.00 -0.01 12 6 0.03 0.03 -0.03 0.03 0.02 0.02 -0.01 0.00 0.01 13 6 0.15 0.00 0.02 0.02 0.01 -0.04 -0.04 -0.01 -0.01 14 6 0.02 0.00 -0.06 -0.02 0.02 -0.03 0.00 -0.01 0.01 15 6 -0.06 -0.04 0.02 0.00 0.01 0.04 0.02 0.00 -0.01 16 6 0.02 0.02 -0.02 0.01 -0.02 -0.02 -0.01 0.00 0.01 17 1 -0.25 -0.19 0.06 -0.06 -0.01 -0.01 0.07 0.03 -0.01 18 1 -0.17 0.12 0.14 0.45 -0.14 -0.22 -0.02 0.00 0.00 19 1 -0.25 -0.01 0.23 0.24 -0.03 -0.23 0.05 0.01 -0.05 20 1 -0.07 0.15 0.07 0.05 -0.29 -0.09 0.02 -0.03 -0.01 21 1 -0.08 0.14 -0.18 -0.02 0.04 -0.04 0.28 0.18 0.52 22 1 -0.14 -0.28 -0.11 -0.03 -0.06 -0.03 -0.09 -0.22 -0.15 23 1 0.09 0.05 -0.01 0.01 0.01 -0.01 0.15 -0.14 0.25 24 1 -0.34 -0.02 -0.24 -0.09 -0.01 -0.05 0.01 0.11 -0.09 25 1 0.09 -0.07 -0.04 -0.36 0.15 0.19 -0.01 0.02 0.00 26 1 0.09 0.08 -0.05 -0.15 -0.19 0.07 -0.03 0.00 0.02 27 1 0.00 -0.05 -0.07 -0.01 0.08 0.00 -0.01 0.06 0.03 28 1 -0.08 -0.04 0.00 -0.33 0.05 0.32 0.05 0.00 -0.03 29 1 0.04 -0.14 0.04 -0.07 -0.11 0.03 -0.02 0.08 -0.04 30 1 0.00 0.29 -0.02 -0.03 0.04 -0.01 -0.04 -0.06 -0.04 37 38 39 A A A Frequencies -- 1121.3118 1145.7148 1151.3632 Red. masses -- 1.1833 1.5583 1.2325 Frc consts -- 0.8766 1.2052 0.9626 IR Inten -- 3.2998 1.0749 1.1333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.11 0.03 -0.08 0.02 0.06 0.02 2 6 0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.02 -0.07 0.02 3 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.01 0.01 -0.04 4 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 -0.04 0.01 -0.05 0.02 -0.03 -0.04 6 6 0.00 0.00 0.00 -0.06 -0.04 0.12 -0.04 -0.01 0.05 7 1 0.00 0.00 0.00 0.06 0.16 -0.18 0.21 0.29 0.04 8 1 0.00 0.00 0.01 0.29 0.15 0.39 -0.01 -0.04 0.00 9 1 -0.01 -0.01 -0.01 -0.08 0.02 -0.05 -0.20 0.04 -0.14 10 1 0.00 0.00 -0.01 0.01 0.28 -0.30 0.10 -0.39 0.39 11 6 0.04 0.04 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 12 6 -0.07 -0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 13 6 0.00 -0.01 -0.01 0.02 0.01 0.00 0.02 0.01 0.00 14 6 0.02 0.00 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 15 6 0.01 0.02 0.05 -0.02 -0.01 0.00 -0.01 -0.01 0.00 16 6 -0.02 -0.04 -0.03 0.01 0.01 0.00 0.00 0.01 0.01 17 1 -0.29 -0.27 0.07 -0.09 -0.09 0.03 -0.07 -0.07 0.03 18 1 0.19 -0.06 -0.09 0.07 -0.02 -0.03 0.03 -0.01 -0.01 19 1 -0.09 0.12 0.14 -0.03 -0.02 0.02 -0.03 -0.02 0.02 20 1 0.11 -0.30 -0.16 -0.03 0.05 0.03 -0.02 0.03 0.03 21 1 0.00 0.00 0.00 -0.04 -0.06 -0.06 0.10 0.03 0.24 22 1 0.00 0.00 0.00 -0.21 -0.28 0.06 -0.03 -0.04 0.00 23 1 0.00 0.00 0.00 -0.12 -0.26 0.17 -0.11 0.28 -0.30 24 1 -0.01 -0.01 0.00 0.28 -0.01 0.27 0.03 -0.09 0.11 25 1 -0.15 -0.05 0.04 -0.01 -0.02 0.00 0.00 -0.01 0.00 26 1 0.24 0.20 -0.11 0.05 0.04 -0.02 0.02 0.03 -0.01 27 1 -0.07 0.46 0.22 0.00 -0.02 -0.01 0.00 0.01 0.00 28 1 0.29 -0.07 -0.31 -0.08 0.01 0.07 -0.05 0.00 0.04 29 1 -0.11 -0.07 0.01 0.07 0.01 0.01 0.03 0.00 0.00 30 1 0.01 0.00 0.00 0.00 0.04 -0.02 -0.10 0.32 -0.27 40 41 42 A A A Frequencies -- 1161.0429 1166.1782 1174.7267 Red. masses -- 1.2588 1.4879 1.3567 Frc consts -- 0.9998 1.1922 1.1031 IR Inten -- 1.8080 1.0348 0.7115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.03 0.03 -0.04 -0.01 -0.02 0.00 2 6 0.02 0.00 -0.03 -0.05 -0.01 0.05 0.01 0.00 0.02 3 6 0.00 -0.01 0.04 0.00 0.03 -0.04 0.01 0.00 -0.03 4 6 0.01 0.00 -0.01 0.02 0.01 0.00 -0.01 0.01 0.00 5 6 0.04 -0.02 0.02 -0.08 0.02 -0.04 0.00 0.00 0.00 6 6 -0.05 0.04 -0.02 0.05 -0.08 0.07 0.01 0.01 -0.01 7 1 0.13 0.23 -0.03 -0.17 -0.29 0.00 0.02 0.03 0.01 8 1 -0.01 -0.02 0.00 0.11 0.08 0.11 -0.03 -0.02 -0.01 9 1 -0.04 0.02 -0.03 -0.08 -0.08 -0.06 0.03 0.00 0.02 10 1 0.00 0.05 -0.07 0.01 -0.08 0.09 0.00 0.02 -0.02 11 6 0.01 0.01 0.00 -0.02 0.00 0.01 0.10 -0.03 0.08 12 6 0.00 0.02 0.04 0.03 0.02 0.02 -0.06 -0.02 -0.03 13 6 0.02 -0.02 0.00 0.05 0.00 -0.01 0.00 0.04 -0.01 14 6 -0.03 -0.03 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 15 6 0.03 0.03 0.04 0.00 0.01 0.04 -0.01 -0.01 0.00 16 6 -0.02 -0.02 -0.07 -0.01 0.00 -0.06 -0.03 0.03 -0.05 17 1 0.26 0.36 -0.15 0.12 0.21 -0.09 0.08 0.13 -0.07 18 1 -0.20 0.07 0.11 -0.12 0.05 0.06 0.24 -0.05 -0.08 19 1 -0.09 0.10 0.14 -0.14 0.07 0.17 -0.25 0.04 0.25 20 1 0.11 -0.17 -0.17 0.06 -0.12 -0.12 0.01 0.38 0.01 21 1 -0.01 0.04 -0.04 0.00 -0.08 0.07 0.04 -0.02 0.08 22 1 -0.22 -0.32 0.02 0.30 0.44 -0.02 -0.01 -0.02 0.00 23 1 -0.08 0.08 -0.10 0.07 -0.16 0.16 0.00 -0.02 0.02 24 1 0.12 -0.01 0.08 -0.19 -0.02 -0.07 -0.03 0.00 -0.02 25 1 -0.05 0.10 0.04 -0.05 0.06 0.04 -0.53 0.05 0.23 26 1 -0.22 -0.26 0.10 -0.17 -0.21 0.07 0.25 -0.04 -0.06 27 1 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.09 -0.41 -0.06 28 1 0.17 -0.05 -0.21 0.06 -0.04 -0.12 -0.02 -0.02 -0.03 29 1 -0.25 -0.18 0.03 -0.16 -0.15 0.02 0.05 0.00 0.01 30 1 0.01 0.03 0.02 -0.07 0.19 -0.16 0.02 -0.03 0.00 43 44 45 A A A Frequencies -- 1182.4240 1200.7997 1212.5496 Red. masses -- 2.0690 1.6073 1.3916 Frc consts -- 1.7044 1.3655 1.2055 IR Inten -- 0.0538 0.4435 2.1811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.14 -0.03 0.01 0.01 -0.01 0.01 -0.01 0.00 2 6 0.04 0.00 0.18 -0.01 0.00 -0.01 -0.01 0.02 -0.01 3 6 0.01 0.02 -0.15 0.00 0.01 0.02 -0.01 -0.01 0.04 4 6 -0.01 0.04 0.00 0.03 0.00 -0.01 0.03 -0.03 -0.02 5 6 0.02 -0.02 0.04 -0.01 0.00 0.00 0.02 0.01 0.02 6 6 0.02 0.08 -0.04 0.00 -0.02 0.01 -0.01 0.00 -0.01 7 1 0.15 0.17 -0.01 -0.01 -0.01 -0.01 -0.05 -0.05 -0.03 8 1 -0.03 -0.05 0.16 0.03 0.02 0.01 0.06 0.06 0.01 9 1 0.01 0.01 0.03 -0.10 -0.05 -0.07 -0.09 -0.03 -0.06 10 1 0.02 0.26 -0.27 -0.01 -0.01 0.01 -0.02 0.02 -0.01 11 6 -0.02 0.01 -0.02 0.07 0.11 -0.05 0.02 -0.05 0.03 12 6 0.02 0.00 0.00 -0.10 -0.01 0.01 0.00 0.04 0.01 13 6 0.01 0.01 0.01 0.04 -0.01 0.00 0.01 -0.06 -0.04 14 6 0.00 0.01 -0.01 -0.03 -0.02 -0.02 -0.05 -0.02 0.03 15 6 -0.01 0.00 0.01 -0.02 0.03 0.00 0.03 -0.02 -0.06 16 6 0.01 -0.02 0.01 0.03 -0.11 0.07 -0.01 0.08 0.03 17 1 -0.02 -0.02 0.01 0.14 0.15 -0.04 -0.10 -0.13 0.05 18 1 -0.03 0.00 0.00 -0.29 0.11 0.17 -0.01 0.04 0.05 19 1 0.03 -0.02 -0.03 0.25 -0.16 -0.26 0.31 0.00 -0.37 20 1 -0.01 -0.08 0.00 -0.02 -0.12 0.08 -0.04 0.42 0.11 21 1 0.20 -0.10 0.41 -0.01 0.01 -0.01 -0.02 0.03 0.00 22 1 -0.11 -0.12 0.04 0.01 0.02 -0.01 -0.01 -0.01 0.01 23 1 0.00 -0.26 0.22 -0.01 -0.03 0.02 0.01 -0.07 0.07 24 1 -0.13 0.00 -0.11 -0.08 -0.02 -0.02 0.00 0.03 -0.03 25 1 0.12 -0.03 -0.05 -0.20 0.11 0.05 -0.21 0.07 0.11 26 1 -0.03 0.02 0.00 0.29 0.44 -0.13 -0.06 -0.12 0.06 27 1 -0.01 0.03 -0.01 0.04 -0.26 -0.08 -0.03 0.17 0.05 28 1 -0.03 0.01 0.03 -0.09 0.04 0.11 0.32 -0.03 -0.25 29 1 -0.02 -0.05 0.02 -0.26 -0.22 0.03 -0.22 -0.08 0.00 30 1 -0.07 0.36 -0.35 -0.02 0.10 -0.04 -0.09 0.30 -0.18 46 47 48 A A A Frequencies -- 1229.6621 1236.3766 1243.3599 Red. masses -- 1.1501 1.3963 1.2755 Frc consts -- 1.0246 1.2576 1.1618 IR Inten -- 2.2533 5.1186 0.6837 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.04 0.01 0.01 -0.03 -0.02 -0.02 2 6 0.04 -0.03 0.04 0.02 -0.04 0.03 0.03 0.05 0.06 3 6 -0.02 0.05 -0.04 -0.01 0.06 -0.09 0.00 -0.03 0.02 4 6 0.00 0.02 0.02 0.01 0.08 0.05 0.00 -0.04 0.00 5 6 0.00 0.00 0.00 -0.06 -0.04 -0.05 -0.07 0.02 -0.06 6 6 -0.03 -0.01 0.04 0.03 -0.02 0.03 0.02 0.00 0.04 7 1 0.33 0.47 -0.04 -0.06 -0.15 0.10 0.07 0.12 -0.01 8 1 -0.17 -0.14 -0.17 -0.02 -0.06 0.20 -0.29 -0.14 -0.36 9 1 -0.16 -0.04 -0.10 0.20 -0.07 0.10 0.32 -0.10 0.15 10 1 0.02 -0.09 0.10 0.02 0.12 -0.14 0.05 0.09 -0.10 11 6 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 13 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.01 17 1 -0.02 -0.03 0.01 -0.04 -0.03 0.01 0.00 0.01 -0.01 18 1 0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.04 0.02 0.03 19 1 0.07 -0.02 -0.08 0.16 -0.05 -0.19 0.00 -0.04 0.01 20 1 -0.01 0.10 0.03 -0.04 0.23 0.07 0.01 -0.04 -0.01 21 1 -0.13 -0.10 -0.30 0.09 -0.03 0.15 -0.12 -0.20 -0.28 22 1 0.10 0.14 -0.02 -0.04 -0.04 -0.01 0.11 0.14 -0.05 23 1 -0.02 -0.27 0.24 -0.04 0.34 -0.35 -0.02 0.09 -0.08 24 1 -0.23 -0.05 -0.06 0.03 -0.11 0.18 0.39 -0.01 0.36 25 1 0.00 -0.02 0.01 0.01 0.00 0.00 -0.07 0.03 0.02 26 1 -0.03 -0.05 0.02 -0.06 -0.10 0.04 0.04 0.06 -0.01 27 1 -0.01 0.04 0.00 -0.01 0.06 0.00 0.00 0.00 -0.01 28 1 0.06 -0.01 -0.06 0.11 -0.02 -0.11 -0.04 -0.02 -0.02 29 1 -0.08 -0.07 0.02 -0.23 -0.20 0.04 -0.01 -0.02 0.00 30 1 0.09 -0.30 0.21 0.13 -0.36 0.23 -0.06 0.24 -0.16 49 50 51 A A A Frequencies -- 1255.7291 1260.5323 1267.2056 Red. masses -- 1.5619 1.2283 1.1090 Frc consts -- 1.4511 1.1499 1.0493 IR Inten -- 4.0621 44.9411 18.2397 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.01 -0.03 0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 4 6 0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.00 -0.02 0.00 0.01 -0.01 0.01 0.02 -0.01 8 1 -0.01 0.01 -0.10 -0.04 -0.01 -0.04 0.01 0.00 0.01 9 1 -0.01 0.06 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 10 1 0.00 -0.02 0.03 0.00 0.00 0.00 -0.01 0.01 0.00 11 6 0.07 0.07 -0.02 0.03 0.03 -0.01 -0.01 -0.01 0.01 12 6 -0.09 -0.01 0.04 -0.04 -0.02 0.01 -0.02 -0.08 -0.03 13 6 0.00 0.03 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 14 6 0.06 0.02 -0.03 0.03 0.01 -0.02 -0.01 0.00 0.01 15 6 -0.05 0.05 0.05 -0.08 -0.07 0.01 0.02 0.01 0.00 16 6 0.00 -0.10 -0.05 0.01 -0.05 -0.03 0.00 0.01 0.01 17 1 -0.02 -0.09 0.05 -0.03 0.03 -0.04 -0.02 -0.04 0.03 18 1 0.22 -0.09 -0.11 0.13 0.01 0.04 0.34 0.28 0.53 19 1 0.05 -0.36 0.01 -0.02 0.64 -0.14 -0.01 -0.07 0.04 20 1 -0.06 0.44 0.11 -0.03 0.11 0.03 0.08 0.01 -0.05 21 1 -0.02 0.00 -0.04 -0.01 -0.03 -0.04 0.00 0.01 0.00 22 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 23 1 0.01 -0.05 0.05 0.00 0.00 0.00 -0.01 -0.01 -0.01 24 1 0.07 0.05 -0.04 0.03 0.01 0.00 -0.01 0.00 -0.02 25 1 0.35 -0.09 -0.16 0.14 0.06 -0.10 0.07 0.65 -0.23 26 1 -0.20 -0.39 0.08 -0.10 -0.08 0.05 0.01 -0.04 -0.02 27 1 -0.01 0.08 0.06 0.01 -0.03 -0.01 -0.04 0.05 -0.07 28 1 -0.23 -0.10 -0.19 0.44 0.23 0.45 -0.06 -0.02 -0.05 29 1 -0.08 -0.09 0.01 0.00 -0.02 0.00 0.05 0.05 0.00 30 1 -0.03 0.13 -0.08 -0.01 0.06 -0.04 0.01 -0.02 0.02 52 53 54 A A A Frequencies -- 1276.4992 1281.5968 1285.3562 Red. masses -- 1.1053 1.1415 1.1262 Frc consts -- 1.0612 1.1047 1.0963 IR Inten -- 11.4807 25.8885 21.2360 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 -0.01 0.01 -0.07 0.02 0.03 0.00 2 6 0.01 0.03 -0.01 0.00 -0.02 0.02 0.01 0.04 -0.01 3 6 0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 4 6 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 5 6 -0.01 -0.05 0.01 -0.02 -0.06 0.02 0.01 0.00 0.00 6 6 0.04 -0.01 0.02 0.01 -0.02 0.03 -0.07 -0.04 0.00 7 1 -0.26 0.14 -0.33 0.25 -0.13 0.31 -0.09 -0.06 -0.03 8 1 -0.19 -0.10 0.13 0.06 0.03 -0.17 -0.27 -0.14 0.14 9 1 -0.08 0.36 0.06 -0.12 0.52 0.09 -0.08 0.15 -0.01 10 1 -0.27 0.07 0.13 -0.02 0.08 -0.06 0.47 -0.15 -0.21 11 6 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.00 12 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 13 6 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.01 14 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 17 1 0.01 0.01 0.00 0.02 0.02 0.00 0.09 -0.02 0.08 18 1 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 19 1 0.02 -0.01 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.01 20 1 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.08 0.04 -0.04 21 1 0.08 -0.25 0.01 -0.08 0.12 -0.07 0.09 -0.35 -0.01 22 1 0.22 -0.14 -0.36 -0.17 0.17 0.30 -0.03 -0.10 -0.02 23 1 -0.20 -0.16 -0.17 -0.03 0.04 -0.09 0.36 0.33 0.28 24 1 0.18 0.15 -0.27 0.28 0.23 -0.39 -0.01 0.06 -0.16 25 1 -0.03 -0.01 0.02 -0.04 0.00 0.02 -0.02 0.00 0.01 26 1 0.02 0.02 -0.01 0.04 0.03 -0.02 0.09 -0.06 -0.08 27 1 0.00 0.01 0.00 0.00 0.01 -0.01 -0.04 0.04 -0.10 28 1 0.01 0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.01 29 1 -0.04 -0.04 0.01 -0.06 -0.05 0.01 -0.04 -0.05 0.01 30 1 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 0.02 -0.01 55 56 57 A A A Frequencies -- 1287.4231 1288.8144 1292.7945 Red. masses -- 1.1388 1.1607 1.2596 Frc consts -- 1.1121 1.1359 1.2404 IR Inten -- 11.2160 35.1002 29.9270 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 -0.02 -0.03 0.03 -0.02 -0.01 0.01 2 6 0.00 0.03 -0.02 -0.01 -0.03 0.02 0.01 -0.02 0.03 3 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 4 6 0.02 0.00 -0.01 -0.01 0.00 0.00 0.02 0.01 0.00 5 6 0.02 0.01 0.01 -0.02 0.00 -0.01 -0.01 -0.02 0.00 6 6 0.02 -0.01 0.01 0.00 0.02 -0.01 -0.01 -0.02 0.02 7 1 0.11 -0.11 0.17 -0.08 0.12 -0.15 -0.09 0.10 -0.14 8 1 -0.20 -0.12 0.14 0.27 0.15 -0.17 0.15 0.08 -0.13 9 1 -0.05 -0.11 -0.06 0.08 0.03 0.06 -0.05 0.09 0.00 10 1 -0.25 0.10 0.07 0.08 -0.05 0.01 0.13 0.04 -0.13 11 6 0.00 0.03 -0.02 -0.07 0.02 0.01 0.08 -0.01 -0.02 12 6 -0.02 0.01 0.02 0.03 0.00 -0.01 -0.03 0.02 0.02 13 6 0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 -0.01 -0.01 14 6 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 15 6 0.02 0.00 -0.01 -0.02 -0.01 0.01 0.03 0.00 -0.03 16 6 -0.03 -0.01 0.05 0.01 -0.02 0.01 -0.05 0.00 0.07 17 1 0.15 -0.14 0.20 0.34 -0.09 0.30 -0.30 -0.03 -0.18 18 1 -0.02 -0.03 -0.06 -0.06 -0.01 -0.02 0.01 -0.04 -0.06 19 1 -0.04 0.04 0.05 0.02 0.04 -0.04 -0.07 0.01 0.08 20 1 0.37 0.09 -0.22 0.16 0.11 -0.08 0.40 0.06 -0.24 21 1 0.07 -0.27 -0.01 -0.09 0.36 0.01 -0.08 0.23 -0.03 22 1 -0.13 0.05 0.18 0.13 -0.02 -0.16 0.12 -0.02 -0.17 23 1 -0.18 -0.11 -0.18 0.05 -0.01 0.08 0.08 0.15 0.00 24 1 -0.10 -0.05 0.04 0.09 0.02 0.03 0.04 0.04 -0.07 25 1 0.02 -0.06 0.01 -0.07 -0.03 0.04 0.07 -0.07 -0.01 26 1 0.10 -0.22 -0.12 0.31 -0.26 -0.28 -0.27 0.15 0.24 27 1 -0.14 0.04 -0.38 -0.09 0.12 -0.20 -0.13 -0.05 -0.39 28 1 -0.01 0.02 0.05 0.06 0.01 0.02 -0.05 0.01 0.05 29 1 0.07 0.07 -0.01 -0.07 -0.07 0.01 0.03 0.03 0.00 30 1 0.00 0.04 -0.02 0.00 -0.03 0.02 0.00 -0.01 0.01 58 59 60 A A A Frequencies -- 1300.6070 1308.4246 1317.6829 Red. masses -- 1.4722 1.4797 1.5830 Frc consts -- 1.4672 1.4925 1.6194 IR Inten -- 1.6911 6.9990 18.0564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.02 0.06 -0.02 2 6 0.02 -0.01 0.05 0.00 0.00 0.00 0.02 -0.01 0.09 3 6 -0.02 0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.03 4 6 0.06 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.02 5 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.09 0.05 0.03 6 6 -0.01 -0.06 0.06 0.00 0.00 0.01 -0.01 -0.06 0.04 7 1 -0.08 0.03 -0.08 0.03 0.04 0.00 -0.18 -0.18 -0.04 8 1 0.02 0.00 -0.12 0.00 0.00 0.03 -0.03 -0.01 -0.27 9 1 -0.19 0.02 -0.11 -0.02 0.04 0.00 -0.18 -0.11 -0.16 10 1 0.02 0.20 -0.25 0.02 0.02 -0.04 -0.13 0.21 -0.16 11 6 0.03 0.06 -0.03 0.01 0.07 0.01 -0.06 -0.08 0.04 12 6 -0.06 0.02 0.04 0.08 -0.02 -0.03 0.01 0.02 -0.01 13 6 0.00 -0.05 -0.04 -0.01 -0.04 -0.03 -0.05 0.01 0.02 14 6 -0.05 -0.03 0.03 -0.03 -0.03 0.01 0.02 0.00 -0.01 15 6 0.05 0.00 -0.03 -0.03 0.06 0.06 -0.03 0.02 0.03 16 6 -0.02 0.04 -0.02 0.02 -0.12 -0.04 0.03 -0.04 -0.02 17 1 0.14 -0.22 0.26 -0.16 0.01 -0.06 0.15 0.31 -0.17 18 1 -0.01 -0.01 -0.02 -0.36 0.08 0.11 0.15 -0.02 -0.04 19 1 -0.05 0.06 0.07 0.07 0.00 -0.06 0.05 -0.04 -0.05 20 1 -0.24 -0.21 0.09 0.03 0.27 0.03 0.05 0.17 0.01 21 1 -0.08 0.07 -0.09 0.01 0.00 0.01 -0.14 0.04 -0.18 22 1 0.07 -0.03 -0.14 0.03 0.04 0.00 -0.09 -0.22 -0.08 23 1 0.00 0.24 -0.19 0.01 0.04 -0.01 -0.06 0.14 -0.22 24 1 -0.10 0.00 -0.10 0.01 0.01 -0.03 -0.25 -0.05 -0.04 25 1 0.04 0.01 -0.02 -0.36 0.08 0.18 0.07 -0.03 -0.04 26 1 0.04 -0.34 -0.12 -0.11 -0.07 0.08 0.15 0.28 -0.03 27 1 0.13 -0.19 0.31 -0.06 0.24 0.01 -0.07 0.24 -0.07 28 1 -0.02 0.01 0.04 0.04 0.02 0.00 0.02 0.00 -0.04 29 1 0.19 0.20 -0.04 0.51 0.40 -0.08 0.02 0.02 -0.01 30 1 -0.01 0.04 -0.02 -0.01 -0.01 0.00 -0.02 0.06 -0.07 61 62 63 A A A Frequencies -- 1330.5306 1340.1187 1353.0139 Red. masses -- 1.5228 1.6774 2.1169 Frc consts -- 1.5883 1.7749 2.2833 IR Inten -- 11.4007 11.4491 10.5811 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 0.00 2 6 0.02 -0.03 0.11 0.00 0.01 -0.01 -0.01 0.02 -0.03 3 6 0.00 0.01 -0.05 0.01 -0.02 0.01 0.04 -0.05 0.03 4 6 -0.03 0.01 0.01 -0.01 0.01 -0.01 -0.11 -0.03 -0.01 5 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.11 0.08 0.02 6 6 -0.01 0.03 -0.06 0.00 -0.01 0.01 0.01 -0.05 0.05 7 1 -0.25 -0.36 0.00 0.02 0.03 0.00 0.06 0.11 -0.01 8 1 -0.03 -0.03 -0.25 0.00 0.00 -0.02 0.01 0.02 -0.04 9 1 0.08 0.00 0.05 -0.03 -0.01 -0.02 -0.10 -0.05 -0.11 10 1 -0.05 -0.19 0.24 -0.01 0.04 -0.04 -0.07 0.25 -0.22 11 6 0.03 0.06 -0.02 0.02 -0.01 -0.01 0.02 0.07 -0.01 12 6 0.04 -0.04 -0.02 0.00 -0.01 0.00 0.12 -0.09 -0.07 13 6 0.01 0.01 0.01 -0.01 0.01 0.01 -0.06 0.08 0.07 14 6 0.01 0.01 0.00 0.05 -0.01 -0.05 0.06 0.05 -0.02 15 6 0.00 -0.01 -0.01 -0.14 0.00 0.15 0.00 -0.03 -0.03 16 6 -0.02 0.02 0.01 0.01 0.10 0.00 -0.02 0.01 0.02 17 1 -0.18 -0.21 0.08 -0.03 -0.09 0.04 -0.29 -0.26 0.07 18 1 -0.17 0.03 0.06 0.02 -0.01 -0.01 -0.25 0.04 0.09 19 1 -0.02 0.01 0.01 0.29 -0.10 -0.30 -0.08 0.00 0.07 20 1 0.00 -0.08 -0.02 0.08 -0.32 -0.12 -0.01 -0.03 0.00 21 1 -0.15 0.00 -0.20 0.00 0.00 0.01 0.03 0.02 0.05 22 1 -0.29 -0.43 0.02 0.03 0.04 0.00 0.11 0.15 -0.03 23 1 0.00 -0.18 0.13 -0.01 0.03 -0.03 -0.05 0.16 -0.20 24 1 0.02 0.00 0.02 -0.05 -0.01 -0.01 -0.19 -0.03 -0.03 25 1 -0.12 0.03 0.06 0.03 0.00 -0.01 -0.20 0.04 0.08 26 1 -0.12 -0.16 0.05 -0.03 -0.04 0.00 -0.16 -0.16 0.08 27 1 0.03 -0.14 0.00 0.07 -0.45 -0.24 0.01 -0.08 0.00 28 1 0.01 0.00 0.00 0.28 -0.11 -0.39 -0.07 0.01 0.07 29 1 -0.04 -0.06 0.02 0.27 0.15 -0.05 -0.37 -0.30 0.07 30 1 0.01 -0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 -0.02 64 65 66 A A A Frequencies -- 1426.2201 1526.9445 1640.7901 Red. masses -- 5.8210 7.5252 10.1561 Frc consts -- 6.9763 10.3375 16.1096 IR Inten -- 1.5424 19.0795 19.0774 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 0.05 -0.03 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 3 6 -0.15 0.38 -0.04 0.00 0.19 -0.02 0.01 -0.07 0.02 4 6 0.17 -0.41 -0.05 -0.21 -0.25 -0.01 0.54 0.14 -0.05 5 6 0.00 0.05 0.04 0.06 0.08 0.00 -0.13 -0.10 0.00 6 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.02 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.01 -0.03 0.45 0.01 0.01 0.10 -0.01 -0.01 -0.01 9 1 -0.02 -0.02 0.00 0.07 0.05 0.04 -0.10 -0.11 -0.07 10 1 -0.02 0.04 -0.04 -0.03 0.06 -0.04 0.02 -0.07 0.03 11 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 12 6 0.01 0.00 -0.02 -0.02 -0.05 0.00 0.09 -0.11 -0.08 13 6 -0.16 -0.04 -0.01 0.31 0.36 0.10 -0.40 0.38 0.24 14 6 0.15 0.08 0.00 -0.27 -0.34 -0.06 -0.15 -0.26 -0.05 15 6 -0.04 -0.02 0.03 0.05 0.05 -0.02 0.05 0.04 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 0.00 -0.04 -0.02 0.01 -0.06 -0.06 -0.01 18 1 -0.11 0.04 0.04 0.19 -0.11 -0.15 0.02 -0.05 -0.11 19 1 -0.03 -0.04 0.05 0.11 0.05 -0.16 0.07 0.02 -0.08 20 1 0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 21 1 0.04 -0.03 0.01 0.03 0.00 0.05 0.00 0.00 -0.02 22 1 -0.03 -0.06 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 23 1 0.01 0.01 0.01 -0.01 0.02 -0.03 0.01 -0.02 0.05 24 1 0.40 0.13 0.05 0.09 0.04 0.00 0.01 -0.03 0.02 25 1 -0.11 0.01 0.05 0.19 -0.09 -0.07 0.05 -0.10 0.01 26 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.02 0.01 27 1 0.00 -0.07 -0.04 -0.01 0.06 0.04 0.00 0.03 0.02 28 1 -0.08 -0.02 0.00 0.21 0.00 -0.08 0.10 0.00 -0.06 29 1 -0.16 0.05 -0.08 0.36 -0.05 -0.02 -0.15 -0.10 -0.10 30 1 -0.26 -0.08 0.07 -0.04 -0.09 0.10 0.03 0.13 -0.10 67 68 69 A A A Frequencies -- 2660.7270 2663.5974 2665.2256 Red. masses -- 1.0789 1.0787 1.0792 Frc consts -- 4.5001 4.5090 4.5168 IR Inten -- 12.1604 2.4820 15.8626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.03 0.03 0.00 0.00 0.00 7 1 0.00 0.00 0.01 -0.29 0.21 0.32 -0.01 0.01 0.02 8 1 0.00 0.00 0.00 0.16 -0.29 -0.01 0.01 -0.02 0.00 9 1 0.00 0.00 0.00 -0.10 -0.06 0.17 -0.01 -0.01 0.02 10 1 0.00 0.00 0.00 -0.16 -0.23 -0.19 -0.02 -0.03 -0.02 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.04 12 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.02 -0.06 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 0.03 -0.05 0.00 0.00 0.00 -0.01 0.01 -0.01 16 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.05 0.05 -0.01 0.02 0.02 0.16 -0.22 -0.25 18 1 0.00 0.05 -0.03 0.00 0.04 -0.02 -0.02 -0.46 0.25 19 1 0.47 0.10 0.42 -0.01 0.00 -0.01 0.11 0.02 0.09 20 1 -0.19 0.07 -0.31 0.00 0.00 0.00 0.03 -0.01 0.05 21 1 0.00 0.00 0.00 0.27 0.08 -0.16 0.02 0.01 -0.01 22 1 0.00 0.00 0.00 -0.26 0.18 -0.24 -0.01 0.01 -0.01 23 1 0.00 0.00 0.00 0.32 -0.17 -0.21 0.03 -0.02 -0.02 24 1 0.00 0.00 0.00 -0.06 0.20 0.08 -0.01 0.03 0.01 25 1 -0.03 -0.02 -0.06 -0.02 -0.01 -0.04 0.27 0.15 0.49 26 1 0.07 -0.02 0.10 0.02 -0.01 0.02 -0.26 0.08 -0.35 27 1 -0.26 -0.07 0.09 0.00 0.00 0.00 0.02 0.01 -0.01 28 1 0.08 -0.55 0.19 0.00 0.01 0.00 0.02 -0.13 0.05 29 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 30 1 0.00 0.00 0.00 -0.03 0.02 0.04 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 2670.4305 2678.0990 2684.6816 Red. masses -- 1.0821 1.0861 1.0886 Frc consts -- 4.5465 4.5898 4.6229 IR Inten -- 5.2400 12.2179 20.2679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 2 6 0.04 -0.02 -0.02 0.00 0.00 0.00 0.04 -0.02 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.02 -0.03 0.00 0.00 0.00 -0.02 0.02 0.04 6 6 -0.01 0.03 0.03 0.00 0.00 0.00 -0.01 0.01 0.02 7 1 0.14 -0.10 -0.16 0.01 -0.01 -0.01 -0.20 0.15 0.23 8 1 -0.18 0.33 0.01 0.00 0.00 0.00 -0.18 0.35 0.01 9 1 -0.19 -0.10 0.32 -0.01 0.00 0.01 0.20 0.11 -0.34 10 1 -0.18 -0.25 -0.22 0.00 0.00 0.00 -0.08 -0.12 -0.10 11 6 0.00 0.00 0.00 0.00 0.01 0.04 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.01 -0.02 0.03 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.05 0.00 -0.02 0.01 0.00 0.00 17 1 -0.01 0.01 0.01 0.12 -0.17 -0.19 0.05 -0.07 -0.08 18 1 0.00 0.01 0.00 0.01 0.30 -0.17 0.00 0.06 -0.03 19 1 -0.01 0.00 -0.01 0.17 0.04 0.16 -0.02 0.00 -0.02 20 1 -0.01 0.00 -0.01 0.25 -0.08 0.41 -0.03 0.01 -0.06 21 1 -0.31 -0.10 0.19 0.00 0.00 0.00 -0.36 -0.11 0.22 22 1 0.17 -0.11 0.15 0.01 -0.01 0.01 -0.21 0.14 -0.19 23 1 0.30 -0.15 -0.19 0.00 0.00 0.00 0.16 -0.09 -0.10 24 1 -0.11 0.35 0.13 0.00 0.01 0.00 0.11 -0.34 -0.12 25 1 0.00 0.00 -0.01 -0.15 -0.08 -0.27 -0.02 -0.01 -0.04 26 1 0.01 0.00 0.01 -0.20 0.06 -0.26 -0.06 0.02 -0.08 27 1 -0.01 0.00 0.00 0.41 0.11 -0.14 -0.08 -0.02 0.02 28 1 0.00 0.01 0.00 0.04 -0.28 0.10 -0.01 0.04 -0.01 29 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 30 1 0.04 -0.02 -0.05 0.00 0.00 0.00 0.05 -0.03 -0.06 73 74 75 A A A Frequencies -- 2686.2334 2690.6673 2734.0011 Red. masses -- 1.0896 1.0921 1.0693 Frc consts -- 4.6325 4.6582 4.7094 IR Inten -- 53.8060 76.3512 71.0550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 0.01 2 6 -0.01 0.00 0.00 0.03 -0.01 -0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 -0.01 0.02 -0.02 -0.04 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.01 -0.04 -0.03 0.00 0.00 0.00 7 1 0.03 -0.02 -0.03 -0.19 0.13 0.22 0.05 -0.03 -0.04 8 1 0.03 -0.06 0.00 -0.11 0.21 0.01 -0.06 0.09 0.01 9 1 -0.06 -0.03 0.10 -0.19 -0.10 0.33 0.00 0.00 0.00 10 1 0.03 0.05 0.04 0.21 0.30 0.26 -0.01 -0.01 -0.01 11 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.06 15 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 16 6 0.05 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.21 -0.30 -0.35 -0.01 0.02 0.02 0.00 0.00 0.00 18 1 0.01 0.26 -0.14 0.00 -0.03 0.01 0.00 0.00 0.00 19 1 -0.09 -0.02 -0.08 0.01 0.00 0.00 0.13 0.02 0.12 20 1 -0.18 0.06 -0.29 0.01 -0.01 0.02 0.02 -0.01 0.03 21 1 0.06 0.02 -0.04 -0.23 -0.07 0.14 0.05 0.01 -0.03 22 1 0.03 -0.02 0.03 -0.27 0.18 -0.24 -0.07 0.04 -0.05 23 1 -0.06 0.03 0.04 -0.28 0.14 0.17 0.00 0.00 0.00 24 1 -0.03 0.09 0.03 -0.10 0.30 0.11 0.00 -0.01 0.00 25 1 -0.11 -0.06 -0.20 0.01 0.00 0.01 0.00 0.00 -0.01 26 1 -0.24 0.08 -0.32 0.01 0.00 0.02 0.01 0.00 0.01 27 1 -0.41 -0.11 0.13 0.04 0.01 -0.01 -0.02 -0.01 0.00 28 1 -0.03 0.18 -0.06 0.00 -0.01 0.01 -0.04 0.19 -0.07 29 1 0.00 0.00 0.01 0.00 0.00 0.00 0.22 -0.44 -0.79 30 1 0.00 0.00 0.01 0.04 -0.03 -0.06 -0.11 0.07 0.14 76 77 78 A A A Frequencies -- 2735.6729 2739.8707 2741.4213 Red. masses -- 1.0486 1.0453 1.0483 Frc consts -- 4.6237 4.6234 4.6419 IR Inten -- 86.5347 20.2000 50.1495 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 -0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.02 -0.01 0.00 7 1 -0.04 0.03 0.04 -0.35 0.25 0.34 0.02 -0.01 -0.02 8 1 0.03 -0.06 0.00 -0.03 0.06 0.00 -0.06 0.10 0.01 9 1 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 10 1 0.01 0.01 0.01 0.17 0.28 0.24 0.11 0.19 0.17 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.05 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 6 -0.02 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.03 0.03 0.02 -0.03 -0.04 -0.04 0.06 0.08 18 1 0.00 0.06 -0.04 0.00 -0.14 0.09 0.01 0.53 -0.34 19 1 0.49 0.07 0.45 -0.02 0.00 -0.02 -0.04 -0.01 -0.03 20 1 -0.02 0.00 -0.02 -0.01 0.00 -0.01 -0.02 0.00 -0.03 21 1 -0.03 -0.01 0.02 0.03 0.01 -0.02 0.08 0.02 -0.04 22 1 0.05 -0.03 0.04 0.42 -0.28 0.33 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.23 -0.14 -0.17 0.20 -0.12 -0.14 24 1 0.00 0.01 0.00 0.01 -0.03 -0.01 0.01 -0.02 -0.01 25 1 0.03 0.01 0.06 -0.07 -0.03 -0.13 0.28 0.11 0.53 26 1 -0.02 0.00 -0.03 0.02 0.00 0.03 -0.02 0.00 -0.03 27 1 0.11 0.03 -0.03 0.02 0.00 0.00 0.02 0.01 -0.01 28 1 -0.13 0.61 -0.25 0.00 -0.02 0.01 0.01 -0.04 0.02 29 1 -0.05 0.10 0.18 0.02 -0.05 -0.09 -0.01 0.02 0.02 30 1 0.08 -0.06 -0.11 -0.01 0.01 0.02 -0.10 0.07 0.14 79 80 81 A A A Frequencies -- 2742.0161 2743.3185 2745.4343 Red. masses -- 1.0511 1.0454 1.0537 Frc consts -- 4.6561 4.6352 4.6794 IR Inten -- 10.5049 46.7301 69.5011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 3 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 6 6 -0.04 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 7 1 0.26 -0.18 -0.25 -0.05 0.04 0.05 -0.05 0.04 0.05 8 1 -0.03 0.04 0.00 -0.05 0.08 0.00 -0.29 0.48 0.03 9 1 0.04 0.02 -0.08 0.00 0.00 0.00 0.10 0.04 -0.17 10 1 0.20 0.33 0.29 -0.02 -0.04 -0.03 -0.06 -0.10 -0.09 11 6 0.00 0.00 0.00 0.03 -0.02 0.00 -0.01 0.01 0.00 12 6 0.01 0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.02 0.01 -0.04 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 -0.19 0.29 0.36 0.04 -0.07 -0.08 18 1 0.00 -0.22 0.14 0.00 -0.01 0.01 0.00 -0.06 0.04 19 1 0.05 0.01 0.04 0.04 0.01 0.03 0.05 0.01 0.04 20 1 0.04 -0.01 0.05 0.27 -0.07 0.38 -0.04 0.01 -0.05 21 1 0.05 0.01 -0.03 0.06 0.01 -0.03 0.38 0.08 -0.22 22 1 -0.24 0.16 -0.18 0.05 -0.03 0.04 0.01 -0.01 0.01 23 1 0.39 -0.23 -0.28 -0.05 0.03 0.04 -0.13 0.08 0.09 24 1 -0.01 0.04 0.02 0.00 0.00 0.00 -0.08 0.21 0.09 25 1 -0.12 -0.05 -0.22 -0.02 -0.01 -0.04 -0.03 -0.01 -0.06 26 1 -0.01 0.00 -0.01 -0.23 0.06 -0.34 0.05 -0.01 0.08 27 1 -0.06 -0.02 0.02 -0.52 -0.13 0.13 0.08 0.02 -0.02 28 1 -0.01 0.05 -0.02 0.00 0.01 -0.01 -0.01 0.06 -0.02 29 1 -0.03 0.06 0.10 -0.01 0.02 0.05 -0.05 0.10 0.17 30 1 -0.07 0.05 0.10 -0.05 0.03 0.07 -0.25 0.18 0.35 82 83 84 A A A Frequencies -- 2747.4415 2748.9644 2751.8084 Red. masses -- 1.0542 1.0483 1.0655 Frc consts -- 4.6885 4.6673 4.7539 IR Inten -- 29.2575 15.9864 64.9192 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 -0.02 0.01 0.02 0.03 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.05 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.05 -0.02 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 -0.01 0.03 -0.02 -0.03 -0.03 0.02 0.03 8 1 -0.01 0.02 0.00 -0.13 0.21 0.01 0.17 -0.28 -0.02 9 1 0.01 0.00 -0.01 -0.32 -0.13 0.54 -0.06 -0.02 0.10 10 1 0.00 0.00 0.00 -0.02 -0.03 -0.02 -0.02 -0.03 -0.03 11 6 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.18 0.27 0.35 0.01 -0.02 -0.02 0.01 -0.01 -0.02 18 1 0.00 -0.05 0.03 0.00 -0.05 0.03 0.00 -0.03 0.02 19 1 -0.06 -0.01 -0.05 0.02 0.00 0.02 0.03 0.00 0.03 20 1 -0.29 0.08 -0.41 -0.01 0.00 -0.02 0.00 0.00 -0.01 21 1 0.01 0.00 -0.01 0.20 0.04 -0.12 -0.38 -0.09 0.23 22 1 -0.01 0.00 -0.01 -0.04 0.02 -0.03 0.03 -0.02 0.02 23 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.02 0.03 24 1 0.00 0.01 0.00 0.21 -0.58 -0.26 0.03 -0.09 -0.04 25 1 -0.06 -0.03 -0.11 -0.02 -0.01 -0.04 -0.01 -0.01 -0.03 26 1 -0.30 0.09 -0.45 0.01 0.00 0.01 0.01 0.00 0.02 27 1 0.40 0.10 -0.10 0.03 0.01 -0.01 0.02 0.00 0.00 28 1 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.01 0.04 -0.02 29 1 0.01 -0.02 -0.04 -0.02 0.04 0.07 -0.03 0.06 0.10 30 1 -0.02 0.02 0.03 -0.02 0.01 0.02 -0.42 0.30 0.60 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 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 -- 1041.122192707.698673027.51271 X 1.00000 0.00234 -0.00051 Y -0.00233 0.99997 0.00706 Z 0.00052 -0.00706 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08319 0.03199 0.02861 Rotational constants (GHZ): 1.73346 0.66652 0.59611 1 imaginary frequencies ignored. Zero-point vibrational energy 661248.6 (Joules/Mol) 158.04220 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.61 121.14 143.43 230.74 272.10 (Kelvin) 310.45 360.68 457.61 542.23 599.78 647.91 681.45 731.24 785.79 846.70 956.33 1048.70 1121.08 1164.77 1188.49 1210.63 1274.70 1307.35 1325.18 1338.43 1345.60 1382.94 1469.14 1486.17 1492.54 1521.29 1549.52 1574.57 1588.90 1594.77 1613.32 1648.43 1656.55 1670.48 1677.87 1690.17 1701.24 1727.68 1744.59 1769.21 1778.87 1788.92 1806.71 1813.62 1823.22 1836.60 1843.93 1849.34 1852.31 1854.31 1860.04 1871.28 1882.53 1895.85 1914.33 1928.13 1946.68 2052.01 2196.93 2360.73 3828.19 3832.32 3834.66 3842.15 3853.18 3862.65 3864.89 3871.27 3933.61 3936.02 3942.06 3944.29 3945.14 3947.02 3950.06 3952.95 3955.14 3959.23 Zero-point correction= 0.251856 (Hartree/Particle) Thermal correction to Energy= 0.262807 Thermal correction to Enthalpy= 0.263751 Thermal correction to Gibbs Free Energy= 0.215133 Sum of electronic and zero-point Energies= 0.342222 Sum of electronic and thermal Energies= 0.353172 Sum of electronic and thermal Enthalpies= 0.354117 Sum of electronic and thermal Free Energies= 0.305499 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.914 44.429 102.325 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.524 Vibrational 163.136 38.467 30.642 Vibration 1 0.596 1.976 4.693 Vibration 2 0.601 1.960 3.791 Vibration 3 0.604 1.949 3.460 Vibration 4 0.622 1.891 2.545 Vibration 5 0.633 1.855 2.236 Vibration 6 0.645 1.817 1.994 Vibration 7 0.663 1.762 1.726 Vibration 8 0.704 1.639 1.320 Vibration 9 0.747 1.519 1.052 Vibration 10 0.780 1.434 0.903 Vibration 11 0.809 1.360 0.795 Vibration 12 0.830 1.309 0.727 Vibration 13 0.863 1.232 0.638 Vibration 14 0.901 1.148 0.552 Vibration 15 0.946 1.056 0.470 Q Log10(Q) Ln(Q) Total Bot 0.111127D-98 -98.954182 -227.850424 Total V=0 0.778785D+17 16.891417 38.893926 Vib (Bot) 0.130943-112 -112.882916 -259.922520 Vib (Bot) 1 0.388132D+01 0.588979 1.356175 Vib (Bot) 2 0.244439D+01 0.388170 0.893794 Vib (Bot) 3 0.205882D+01 0.313618 0.722132 Vib (Bot) 4 0.126045D+01 0.100527 0.231471 Vib (Bot) 5 0.105859D+01 0.024730 0.056942 Vib (Bot) 6 0.918329D+00 -0.037002 -0.085199 Vib (Bot) 7 0.778295D+00 -0.108856 -0.250649 Vib (Bot) 8 0.591730D+00 -0.227876 -0.524704 Vib (Bot) 9 0.480805D+00 -0.318031 -0.732293 Vib (Bot) 10 0.422216D+00 -0.374466 -0.862239 Vib (Bot) 11 0.380715D+00 -0.419400 -0.965705 Vib (Bot) 12 0.355035D+00 -0.449729 -1.035539 Vib (Bot) 13 0.321006D+00 -0.493487 -1.136296 Vib (Bot) 14 0.288403D+00 -0.540000 -1.243395 Vib (Bot) 15 0.256735D+00 -0.590515 -1.359712 Vib (V=0) 0.917663D+03 2.962683 6.821830 Vib (V=0) 1 0.441339D+01 0.644772 1.484643 Vib (V=0) 2 0.299500D+01 0.476397 1.096944 Vib (V=0) 3 0.261866D+01 0.418080 0.962664 Vib (V=0) 4 0.185600D+01 0.268578 0.618425 Vib (V=0) 5 0.167074D+01 0.222908 0.513264 Vib (V=0) 6 0.154562D+01 0.189104 0.435427 Vib (V=0) 7 0.142506D+01 0.153834 0.354217 Vib (V=0) 8 0.127469D+01 0.105405 0.242703 Vib (V=0) 9 0.119367D+01 0.076883 0.177030 Vib (V=0) 10 0.115442D+01 0.062364 0.143598 Vib (V=0) 11 0.112845D+01 0.052481 0.120841 Vib (V=0) 12 0.111323D+01 0.046585 0.107265 Vib (V=0) 13 0.109418D+01 0.039087 0.090001 Vib (V=0) 14 0.107721D+01 0.032302 0.074378 Vib (V=0) 15 0.106206D+01 0.026150 0.060212 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.104578D+07 6.019440 13.860274 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000133 0.000002130 -0.000000188 2 6 0.000000741 0.000002238 0.000001111 3 6 -0.000006125 0.000000579 -0.000005217 4 6 0.000022168 0.000003479 0.000008735 5 6 -0.000002584 -0.000003236 -0.000002199 6 6 0.000001478 -0.000002362 0.000000936 7 1 0.000000076 0.000000189 0.000000378 8 1 0.000000060 -0.000000214 0.000000107 9 1 -0.000000735 0.000000699 -0.000000780 10 1 -0.000000521 0.000000117 0.000000540 11 6 -0.000001707 -0.000000218 0.000001847 12 6 0.000001137 0.000000714 0.000001397 13 6 -0.000017508 -0.000013311 -0.000005003 14 6 0.000000571 0.000008776 0.000006385 15 6 -0.000000165 0.000002191 -0.000002463 16 6 0.000001691 0.000000106 -0.000001065 17 1 -0.000000687 0.000000034 -0.000000175 18 1 0.000001082 0.000000323 -0.000000981 19 1 0.000000582 0.000000258 -0.000000299 20 1 0.000000218 -0.000000080 -0.000000353 21 1 0.000000871 0.000000380 -0.000000430 22 1 0.000000020 0.000000325 -0.000000390 23 1 0.000000830 -0.000000829 0.000000037 24 1 0.000000082 -0.000000526 -0.000000597 25 1 0.000000382 -0.000000668 -0.000000279 26 1 0.000000050 -0.000000029 -0.000000645 27 1 0.000000214 0.000000228 0.000000302 28 1 -0.000000957 -0.000000569 0.000000555 29 1 -0.000003849 -0.000001094 -0.000001741 30 1 0.000002718 0.000000370 0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022168 RMS 0.000003912 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017469 RMS 0.000001795 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 --- -0.21573 0.00098 0.00128 0.00187 0.00292 Eigenvalues --- 0.00792 0.01002 0.01352 0.01459 0.02038 Eigenvalues --- 0.02160 0.02629 0.02910 0.03030 0.03057 Eigenvalues --- 0.03068 0.03126 0.03228 0.03350 0.03391 Eigenvalues --- 0.03426 0.03502 0.03897 0.03921 0.04269 Eigenvalues --- 0.04522 0.04578 0.05712 0.05927 0.06344 Eigenvalues --- 0.06483 0.06618 0.06718 0.06834 0.07035 Eigenvalues --- 0.07297 0.07424 0.07522 0.07627 0.07880 Eigenvalues --- 0.08423 0.09249 0.09503 0.09689 0.09859 Eigenvalues --- 0.10863 0.11577 0.14026 0.15241 0.15792 Eigenvalues --- 0.16143 0.17059 0.17818 0.24028 0.24364 Eigenvalues --- 0.24483 0.24841 0.25285 0.25369 0.25392 Eigenvalues --- 0.25401 0.25450 0.25473 0.25484 0.25556 Eigenvalues --- 0.26147 0.26303 0.26975 0.27053 0.27457 Eigenvalues --- 0.27600 0.30153 0.31992 0.32569 0.33756 Eigenvalues --- 0.35446 0.35942 0.36487 0.38816 0.41867 Eigenvalues --- 0.43845 0.44784 0.53225 0.67652 Eigenvectors required to have negative eigenvalues: A17 A44 A18 A43 R11 1 0.44940 0.37836 -0.33495 -0.28273 0.26261 D26 R24 D73 R8 D25 1 0.22684 -0.21466 0.17350 -0.17316 0.14258 Angle between quadratic step and forces= 75.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010893 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95891 0.00000 0.00000 0.00000 0.00000 2.95891 R2 2.92980 0.00000 0.00000 -0.00002 -0.00002 2.92979 R3 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 R4 2.08465 0.00000 0.00000 0.00000 0.00000 2.08465 R5 2.82812 0.00000 0.00000 0.00000 0.00000 2.82812 R6 2.08549 0.00000 0.00000 0.00000 0.00000 2.08548 R7 2.08654 0.00000 0.00000 0.00000 0.00000 2.08655 R8 2.70932 0.00000 0.00000 0.00002 0.00002 2.70934 R9 2.04138 0.00000 0.00000 -0.00001 -0.00001 2.04137 R10 2.80057 0.00000 0.00000 0.00001 0.00001 2.80058 R11 2.63434 -0.00002 0.00000 -0.00003 -0.00003 2.63432 R12 2.95317 0.00000 0.00000 -0.00001 -0.00001 2.95316 R13 2.08799 0.00000 0.00000 0.00000 0.00000 2.08798 R14 2.08704 0.00000 0.00000 0.00000 0.00000 2.08705 R15 2.08521 0.00000 0.00000 0.00000 0.00000 2.08521 R16 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 R17 2.90710 0.00000 0.00000 -0.00001 -0.00001 2.90709 R18 2.90280 0.00000 0.00000 0.00000 0.00000 2.90280 R19 2.08741 0.00000 0.00000 0.00000 0.00000 2.08742 R20 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 R21 2.82251 0.00000 0.00000 0.00000 0.00000 2.82251 R22 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 R23 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 R24 2.65188 -0.00001 0.00000 -0.00001 -0.00001 2.65187 R25 2.82824 0.00000 0.00000 0.00000 0.00000 2.82825 R26 2.05222 0.00000 0.00000 0.00000 0.00000 2.05222 R27 2.90783 0.00000 0.00000 0.00000 0.00000 2.90783 R28 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 R29 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 R30 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 R31 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 A1 2.01448 0.00000 0.00000 -0.00005 -0.00005 2.01443 A2 1.88402 0.00000 0.00000 0.00001 0.00001 1.88403 A3 1.90383 0.00000 0.00000 0.00001 0.00001 1.90384 A4 1.89147 0.00000 0.00000 0.00001 0.00001 1.89148 A5 1.89949 0.00000 0.00000 0.00002 0.00002 1.89951 A6 1.86494 0.00000 0.00000 0.00000 0.00000 1.86495 A7 1.84998 0.00000 0.00000 0.00000 0.00000 1.84998 A8 1.93184 0.00000 0.00000 0.00000 0.00000 1.93184 A9 1.90705 0.00000 0.00000 0.00000 0.00000 1.90704 A10 1.93551 0.00000 0.00000 0.00000 0.00000 1.93551 A11 1.98311 0.00000 0.00000 -0.00001 -0.00001 1.98310 A12 1.85732 0.00000 0.00000 0.00000 0.00000 1.85732 A13 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A14 2.04671 0.00000 0.00000 0.00004 0.00004 2.04675 A15 2.11472 0.00000 0.00000 0.00001 0.00001 2.11474 A16 2.01438 0.00000 0.00000 -0.00002 -0.00002 2.01436 A17 1.86884 0.00000 0.00000 -0.00005 -0.00005 1.86879 A18 2.33887 0.00001 0.00000 0.00001 0.00001 2.33889 A19 1.83709 0.00000 0.00000 0.00001 0.00001 1.83710 A20 1.96909 0.00000 0.00000 0.00002 0.00002 1.96911 A21 1.94169 0.00000 0.00000 -0.00002 -0.00002 1.94167 A22 1.92024 0.00000 0.00000 0.00000 0.00000 1.92024 A23 1.93643 0.00000 0.00000 -0.00001 -0.00001 1.93642 A24 1.86076 0.00000 0.00000 0.00000 0.00000 1.86076 A25 2.00295 0.00000 0.00000 -0.00004 -0.00004 2.00291 A26 1.90066 0.00000 0.00000 0.00003 0.00003 1.90068 A27 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A28 1.90560 0.00000 0.00000 0.00001 0.00001 1.90561 A29 1.89132 0.00000 0.00000 0.00001 0.00001 1.89132 A30 1.86227 0.00000 0.00000 0.00000 0.00000 1.86227 A31 1.93743 0.00000 0.00000 0.00001 0.00001 1.93744 A32 1.91938 0.00000 0.00000 -0.00001 -0.00001 1.91937 A33 1.91384 0.00000 0.00000 0.00001 0.00001 1.91384 A34 1.92382 0.00000 0.00000 -0.00001 -0.00001 1.92382 A35 1.91196 0.00000 0.00000 0.00000 0.00000 1.91196 A36 1.85564 0.00000 0.00000 0.00000 0.00000 1.85564 A37 1.94630 0.00000 0.00000 0.00000 0.00000 1.94630 A38 1.92260 0.00000 0.00000 0.00000 0.00000 1.92260 A39 1.91953 0.00000 0.00000 -0.00001 -0.00001 1.91952 A40 1.91458 0.00000 0.00000 0.00002 0.00002 1.91460 A41 1.90935 0.00000 0.00000 -0.00001 -0.00001 1.90934 A42 1.84896 0.00000 0.00000 0.00000 0.00000 1.84896 A43 2.22796 0.00000 0.00000 0.00001 0.00001 2.22797 A44 1.88578 0.00000 0.00000 0.00000 0.00000 1.88578 A45 2.16120 0.00000 0.00000 0.00000 0.00000 2.16120 A46 2.10352 0.00000 0.00000 -0.00001 -0.00001 2.10351 A47 2.14976 0.00000 0.00000 0.00001 0.00001 2.14977 A48 2.01096 0.00000 0.00000 0.00001 0.00001 2.01097 A49 1.96545 0.00000 0.00000 0.00002 0.00002 1.96547 A50 1.91156 0.00000 0.00000 -0.00001 -0.00001 1.91156 A51 1.90796 0.00000 0.00000 -0.00001 -0.00001 1.90795 A52 1.91444 0.00000 0.00000 -0.00001 -0.00001 1.91443 A53 1.91624 0.00000 0.00000 0.00001 0.00001 1.91624 A54 1.84425 0.00000 0.00000 0.00000 0.00000 1.84425 A55 1.93931 0.00000 0.00000 0.00000 0.00000 1.93931 A56 1.91058 0.00000 0.00000 0.00000 0.00000 1.91058 A57 1.92352 0.00000 0.00000 0.00000 0.00000 1.92352 A58 1.91266 0.00000 0.00000 0.00001 0.00001 1.91267 A59 1.91918 0.00000 0.00000 0.00000 0.00000 1.91918 A60 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 D1 -0.29897 0.00000 0.00000 -0.00003 -0.00003 -0.29899 D2 1.80106 0.00000 0.00000 -0.00002 -0.00002 1.80104 D3 -2.44234 0.00000 0.00000 -0.00002 -0.00002 -2.44235 D4 1.81961 0.00000 0.00000 -0.00004 -0.00004 1.81957 D5 -2.36356 0.00000 0.00000 -0.00003 -0.00003 -2.36359 D6 -0.32376 0.00000 0.00000 -0.00003 -0.00003 -0.32379 D7 -2.44329 0.00000 0.00000 -0.00002 -0.00002 -2.44331 D8 -0.34327 0.00000 0.00000 -0.00002 -0.00002 -0.34329 D9 1.69653 0.00000 0.00000 -0.00001 -0.00001 1.69651 D10 0.91823 0.00000 0.00000 0.00017 0.00017 0.91840 D11 3.05991 0.00000 0.00000 0.00018 0.00018 3.06008 D12 -1.20136 0.00000 0.00000 0.00019 0.00019 -1.20118 D13 -1.19632 0.00000 0.00000 0.00018 0.00018 -1.19614 D14 0.94536 0.00000 0.00000 0.00019 0.00019 0.94554 D15 2.96727 0.00000 0.00000 0.00020 0.00020 2.96747 D16 3.06485 0.00000 0.00000 0.00016 0.00016 3.06502 D17 -1.07666 0.00000 0.00000 0.00017 0.00017 -1.07648 D18 0.94526 0.00000 0.00000 0.00018 0.00018 0.94544 D19 -0.73463 0.00000 0.00000 -0.00005 -0.00005 -0.73468 D20 1.81473 0.00000 0.00000 0.00004 0.00004 1.81477 D21 -2.83226 0.00000 0.00000 -0.00006 -0.00006 -2.83232 D22 -0.28290 0.00000 0.00000 0.00003 0.00003 -0.28287 D23 1.35979 0.00000 0.00000 -0.00006 -0.00006 1.35973 D24 -2.37404 0.00000 0.00000 0.00003 0.00003 -2.37401 D25 1.37132 0.00000 0.00000 -0.00004 -0.00004 1.37128 D26 -1.45476 0.00000 0.00000 0.00008 0.00008 -1.45468 D27 -1.15171 0.00000 0.00000 -0.00014 -0.00014 -1.15185 D28 2.30539 0.00000 0.00000 -0.00002 -0.00002 2.30538 D29 -0.66474 0.00000 0.00000 0.00017 0.00017 -0.66457 D30 1.42943 0.00000 0.00000 0.00019 0.00019 1.42962 D31 -2.76343 0.00000 0.00000 0.00019 0.00019 -2.76325 D32 2.05176 0.00000 0.00000 -0.00002 -0.00002 2.05174 D33 -2.13726 0.00000 0.00000 0.00000 0.00000 -2.13726 D34 -0.04693 0.00000 0.00000 0.00000 0.00000 -0.04694 D35 2.61856 0.00000 0.00000 -0.00005 -0.00005 2.61851 D36 -0.38821 0.00000 0.00000 -0.00014 -0.00014 -0.38834 D37 -0.12276 0.00000 0.00000 0.00012 0.00012 -0.12264 D38 -3.12952 0.00000 0.00000 0.00003 0.00003 -3.12949 D39 -0.40168 0.00000 0.00000 -0.00022 -0.00022 -0.40190 D40 -2.54070 0.00000 0.00000 -0.00023 -0.00023 -2.54093 D41 1.72046 0.00000 0.00000 -0.00024 -0.00024 1.72022 D42 -2.52787 0.00000 0.00000 -0.00025 -0.00025 -2.52812 D43 1.61630 0.00000 0.00000 -0.00026 -0.00026 1.61604 D44 -0.40573 0.00000 0.00000 -0.00027 -0.00027 -0.40600 D45 1.70048 0.00000 0.00000 -0.00024 -0.00024 1.70024 D46 -0.43853 0.00000 0.00000 -0.00026 -0.00026 -0.43879 D47 -2.46056 0.00000 0.00000 -0.00027 -0.00027 -2.46083 D48 0.69958 0.00000 0.00000 0.00003 0.00003 0.69961 D49 2.82973 0.00000 0.00000 0.00006 0.00006 2.82979 D50 -1.42182 0.00000 0.00000 0.00005 0.00005 -1.42176 D51 2.83324 0.00000 0.00000 0.00002 0.00002 2.83327 D52 -1.31980 0.00000 0.00000 0.00005 0.00005 -1.31975 D53 0.71184 0.00000 0.00000 0.00004 0.00004 0.71189 D54 -1.41541 0.00000 0.00000 0.00002 0.00002 -1.41539 D55 0.71474 0.00000 0.00000 0.00005 0.00005 0.71479 D56 2.74638 0.00000 0.00000 0.00004 0.00004 2.74642 D57 -1.09456 0.00000 0.00000 0.00003 0.00003 -1.09453 D58 1.02036 0.00000 0.00000 0.00004 0.00004 1.02040 D59 3.05674 0.00000 0.00000 0.00004 0.00004 3.05678 D60 3.05755 0.00000 0.00000 0.00004 0.00004 3.05759 D61 -1.11071 0.00000 0.00000 0.00005 0.00005 -1.11066 D62 0.92567 0.00000 0.00000 0.00005 0.00005 0.92572 D63 1.02154 0.00000 0.00000 0.00004 0.00004 1.02158 D64 3.13646 0.00000 0.00000 0.00005 0.00005 3.13651 D65 -1.11035 0.00000 0.00000 0.00005 0.00005 -1.11030 D66 -2.96361 0.00000 0.00000 -0.00014 -0.00014 -2.96374 D67 0.02352 0.00000 0.00000 -0.00004 -0.00004 0.02348 D68 1.18481 0.00000 0.00000 -0.00015 -0.00015 1.18466 D69 -2.11125 0.00000 0.00000 -0.00005 -0.00005 -2.11130 D70 -0.83632 0.00000 0.00000 -0.00015 -0.00015 -0.83647 D71 2.15081 0.00000 0.00000 -0.00005 -0.00005 2.15076 D72 2.62294 0.00000 0.00000 0.00007 0.00007 2.62301 D73 -0.73666 0.00000 0.00000 0.00016 0.00016 -0.73650 D74 -0.39019 0.00000 0.00000 -0.00001 -0.00001 -0.39020 D75 2.53340 0.00000 0.00000 0.00007 0.00007 2.53347 D76 -0.01496 0.00000 0.00000 0.00006 0.00006 -0.01489 D77 2.12027 0.00000 0.00000 0.00006 0.00006 2.12033 D78 -2.14990 0.00000 0.00000 0.00005 0.00005 -2.14986 D79 -2.95509 0.00000 0.00000 -0.00001 -0.00001 -2.95510 D80 -0.81986 0.00000 0.00000 -0.00002 -0.00002 -0.81987 D81 1.19315 0.00000 0.00000 -0.00003 -0.00003 1.19312 D82 0.73147 0.00000 0.00000 -0.00007 -0.00007 0.73140 D83 -1.38222 0.00000 0.00000 -0.00008 -0.00008 -1.38230 D84 2.86588 0.00000 0.00000 -0.00008 -0.00008 2.86580 D85 -1.40213 0.00000 0.00000 -0.00007 -0.00007 -1.40220 D86 2.76736 0.00000 0.00000 -0.00008 -0.00008 2.76728 D87 0.73227 0.00000 0.00000 -0.00008 -0.00008 0.73219 D88 2.86175 0.00000 0.00000 -0.00007 -0.00007 2.86169 D89 0.74806 0.00000 0.00000 -0.00008 -0.00008 0.74799 D90 -1.28703 0.00000 0.00000 -0.00008 -0.00008 -1.28710 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000523 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-3.423882D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5658 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5504 -DE/DX = 0.0 ! ! R3 R(1,7) 1.106 -DE/DX = 0.0 ! ! R4 R(1,22) 1.1032 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4966 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1036 -DE/DX = 0.0 ! ! R7 R(2,21) 1.1042 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4337 -DE/DX = 0.0 ! ! R9 R(3,30) 1.0803 -DE/DX = 0.0 ! ! R10 R(4,5) 1.482 -DE/DX = 0.0 ! ! R11 R(4,13) 1.394 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5628 -DE/DX = 0.0 ! ! R13 R(5,9) 1.1049 -DE/DX = 0.0 ! ! R14 R(5,24) 1.1044 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1034 -DE/DX = 0.0 ! ! R16 R(6,23) 1.1058 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5384 -DE/DX = 0.0 ! ! R18 R(11,16) 1.5361 -DE/DX = 0.0 ! ! R19 R(11,17) 1.1046 -DE/DX = 0.0 ! ! R20 R(11,26) 1.107 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4936 -DE/DX = 0.0 ! ! R22 R(12,18) 1.1083 -DE/DX = 0.0 ! ! R23 R(12,25) 1.1095 -DE/DX = 0.0 ! ! R24 R(13,14) 1.4033 -DE/DX = 0.0 ! ! R25 R(14,15) 1.4966 -DE/DX = 0.0 ! ! R26 R(14,29) 1.086 -DE/DX = 0.0 ! ! R27 R(15,16) 1.5388 -DE/DX = 0.0 ! ! R28 R(15,19) 1.1102 -DE/DX = 0.0 ! ! R29 R(15,28) 1.1098 -DE/DX = 0.0 ! ! R30 R(16,20) 1.1071 -DE/DX = 0.0 ! ! R31 R(16,27) 1.1046 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.4212 -DE/DX = 0.0 ! ! A2 A(2,1,7) 107.9466 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.0811 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.3734 -DE/DX = 0.0 ! ! A5 A(6,1,22) 108.8326 -DE/DX = 0.0 ! ! A6 A(7,1,22) 106.8535 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.9961 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.6863 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.2657 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.8965 -DE/DX = 0.0 ! ! A11 A(3,2,21) 113.6238 -DE/DX = 0.0 ! ! A12 A(8,2,21) 106.4164 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5634 -DE/DX = 0.0 ! ! A14 A(2,3,30) 117.2677 -DE/DX = 0.0 ! ! A15 A(4,3,30) 121.1646 -DE/DX = 0.0 ! ! A16 A(3,4,5) 115.4153 -DE/DX = 0.0 ! ! A17 A(3,4,13) 107.0765 -DE/DX = 0.0 ! ! A18 A(5,4,13) 134.0076 -DE/DX = 0.0 ! ! A19 A(4,5,6) 105.2574 -DE/DX = 0.0 ! ! A20 A(4,5,9) 112.8208 -DE/DX = 0.0 ! ! A21 A(4,5,24) 111.2508 -DE/DX = 0.0 ! ! A22 A(6,5,9) 110.0215 -DE/DX = 0.0 ! ! A23 A(6,5,24) 110.9492 -DE/DX = 0.0 ! ! A24 A(9,5,24) 106.6137 -DE/DX = 0.0 ! ! A25 A(1,6,5) 114.7605 -DE/DX = 0.0 ! ! A26 A(1,6,10) 108.8996 -DE/DX = 0.0 ! ! A27 A(1,6,23) 108.6324 -DE/DX = 0.0 ! ! A28 A(5,6,10) 109.1826 -DE/DX = 0.0 ! ! A29 A(5,6,23) 108.3646 -DE/DX = 0.0 ! ! A30 A(10,6,23) 106.7 -DE/DX = 0.0 ! ! A31 A(12,11,16) 111.0066 -DE/DX = 0.0 ! ! A32 A(12,11,17) 109.9726 -DE/DX = 0.0 ! ! A33 A(12,11,26) 109.6548 -DE/DX = 0.0 ! ! A34 A(16,11,17) 110.227 -DE/DX = 0.0 ! ! A35 A(16,11,26) 109.5473 -DE/DX = 0.0 ! ! A36 A(17,11,26) 106.3205 -DE/DX = 0.0 ! ! A37 A(11,12,13) 111.5146 -DE/DX = 0.0 ! ! A38 A(11,12,18) 110.1571 -DE/DX = 0.0 ! ! A39 A(11,12,25) 109.9811 -DE/DX = 0.0 ! ! A40 A(13,12,18) 109.6973 -DE/DX = 0.0 ! ! A41 A(13,12,25) 109.398 -DE/DX = 0.0 ! ! A42 A(18,12,25) 105.9373 -DE/DX = 0.0 ! ! A43 A(4,13,12) 127.6528 -DE/DX = 0.0 ! ! A44 A(4,13,14) 108.0472 -DE/DX = 0.0 ! ! A45 A(12,13,14) 123.8276 -DE/DX = 0.0 ! ! A46 A(13,14,15) 120.5228 -DE/DX = 0.0 ! ! A47 A(13,14,29) 123.172 -DE/DX = 0.0 ! ! A48 A(15,14,29) 115.2195 -DE/DX = 0.0 ! ! A49 A(14,15,16) 112.6119 -DE/DX = 0.0 ! ! A50 A(14,15,19) 109.5244 -DE/DX = 0.0 ! ! A51 A(14,15,28) 109.3183 -DE/DX = 0.0 ! ! A52 A(16,15,19) 109.6896 -DE/DX = 0.0 ! ! A53 A(16,15,28) 109.7923 -DE/DX = 0.0 ! ! A54 A(19,15,28) 105.6678 -DE/DX = 0.0 ! ! A55 A(11,16,15) 111.1143 -DE/DX = 0.0 ! ! A56 A(11,16,20) 109.4679 -DE/DX = 0.0 ! ! A57 A(11,16,27) 110.2098 -DE/DX = 0.0 ! ! A58 A(15,16,20) 109.5876 -DE/DX = 0.0 ! ! A59 A(15,16,27) 109.9609 -DE/DX = 0.0 ! ! A60 A(20,16,27) 106.3846 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -17.1294 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 103.1929 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) -139.9356 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 104.2559 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -135.4218 -DE/DX = 0.0 ! ! D6 D(7,1,2,21) -18.5502 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -139.9901 -DE/DX = 0.0 ! ! D8 D(22,1,2,8) -19.6678 -DE/DX = 0.0 ! ! D9 D(22,1,2,21) 97.2038 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 52.6105 -DE/DX = 0.0 ! ! D11 D(2,1,6,10) 175.3197 -DE/DX = 0.0 ! ! D12 D(2,1,6,23) -68.8331 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -68.5443 -DE/DX = 0.0 ! ! D14 D(7,1,6,10) 54.1649 -DE/DX = 0.0 ! ! D15 D(7,1,6,23) 170.012 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 175.603 -DE/DX = 0.0 ! ! D17 D(22,1,6,10) -61.6878 -DE/DX = 0.0 ! ! D18 D(22,1,6,23) 54.1593 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -42.0913 -DE/DX = 0.0 ! ! D20 D(1,2,3,30) 103.9765 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) -162.2767 -DE/DX = 0.0 ! ! D22 D(8,2,3,30) -16.209 -DE/DX = 0.0 ! ! D23 D(21,2,3,4) 77.9101 -DE/DX = 0.0 ! ! D24 D(21,2,3,30) -136.0222 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 78.5707 -DE/DX = 0.0 ! ! D26 D(2,3,4,13) -83.3518 -DE/DX = 0.0 ! ! D27 D(30,3,4,5) -65.9882 -DE/DX = 0.0 ! ! D28 D(30,3,4,13) 132.0893 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -38.0865 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 81.9001 -DE/DX = 0.0 ! ! D31 D(3,4,5,24) -158.3329 -DE/DX = 0.0 ! ! D32 D(13,4,5,6) 117.5573 -DE/DX = 0.0 ! ! D33 D(13,4,5,9) -122.4561 -DE/DX = 0.0 ! ! D34 D(13,4,5,24) -2.6891 -DE/DX = 0.0 ! ! D35 D(3,4,13,12) 150.0323 -DE/DX = 0.0 ! ! D36 D(3,4,13,14) -22.2426 -DE/DX = 0.0 ! ! D37 D(5,4,13,12) -7.0334 -DE/DX = 0.0 ! ! D38 D(5,4,13,14) -179.3083 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -23.0147 -DE/DX = 0.0 ! ! D40 D(4,5,6,10) -145.5713 -DE/DX = 0.0 ! ! D41 D(4,5,6,23) 98.5751 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) -144.8362 -DE/DX = 0.0 ! ! D43 D(9,5,6,10) 92.6072 -DE/DX = 0.0 ! ! D44 D(9,5,6,23) -23.2464 -DE/DX = 0.0 ! ! D45 D(24,5,6,1) 97.4305 -DE/DX = 0.0 ! ! D46 D(24,5,6,10) -25.1261 -DE/DX = 0.0 ! ! D47 D(24,5,6,23) -140.9797 -DE/DX = 0.0 ! ! D48 D(16,11,12,13) 40.0831 -DE/DX = 0.0 ! ! D49 D(16,11,12,18) 162.1315 -DE/DX = 0.0 ! ! D50 D(16,11,12,25) -81.4641 -DE/DX = 0.0 ! ! D51 D(17,11,12,13) 162.3328 -DE/DX = 0.0 ! ! D52 D(17,11,12,18) -75.6188 -DE/DX = 0.0 ! ! D53 D(17,11,12,25) 40.7857 -DE/DX = 0.0 ! ! D54 D(26,11,12,13) -81.097 -DE/DX = 0.0 ! ! D55 D(26,11,12,18) 40.9514 -DE/DX = 0.0 ! ! D56 D(26,11,12,25) 157.3559 -DE/DX = 0.0 ! ! D57 D(12,11,16,15) -62.7135 -DE/DX = 0.0 ! ! D58 D(12,11,16,20) 58.4625 -DE/DX = 0.0 ! ! D59 D(12,11,16,27) 175.1385 -DE/DX = 0.0 ! ! D60 D(17,11,16,15) 175.1848 -DE/DX = 0.0 ! ! D61 D(17,11,16,20) -63.6392 -DE/DX = 0.0 ! ! D62 D(17,11,16,27) 53.0368 -DE/DX = 0.0 ! ! D63 D(26,11,16,15) 58.5298 -DE/DX = 0.0 ! ! D64 D(26,11,16,20) 179.7057 -DE/DX = 0.0 ! ! D65 D(26,11,16,27) -63.6182 -DE/DX = 0.0 ! ! D66 D(11,12,13,4) -169.8022 -DE/DX = 0.0 ! ! D67 D(11,12,13,14) 1.3476 -DE/DX = 0.0 ! ! D68 D(18,12,13,4) 67.8844 -DE/DX = 0.0 ! ! D69 D(18,12,13,14) -120.9658 -DE/DX = 0.0 ! ! D70 D(25,12,13,4) -47.9174 -DE/DX = 0.0 ! ! D71 D(25,12,13,14) 123.2324 -DE/DX = 0.0 ! ! D72 D(4,13,14,15) 150.2831 -DE/DX = 0.0 ! ! D73 D(4,13,14,29) -42.2073 -DE/DX = 0.0 ! ! D74 D(12,13,14,15) -22.3564 -DE/DX = 0.0 ! ! D75 D(12,13,14,29) 145.1532 -DE/DX = 0.0 ! ! D76 D(13,14,15,16) -0.8569 -DE/DX = 0.0 ! ! D77 D(13,14,15,19) 121.4828 -DE/DX = 0.0 ! ! D78 D(13,14,15,28) -123.1805 -DE/DX = 0.0 ! ! D79 D(29,14,15,16) -169.314 -DE/DX = 0.0 ! ! D80 D(29,14,15,19) -46.9743 -DE/DX = 0.0 ! ! D81 D(29,14,15,28) 68.3625 -DE/DX = 0.0 ! ! D82 D(14,15,16,11) 41.9104 -DE/DX = 0.0 ! ! D83 D(14,15,16,20) -79.1953 -DE/DX = 0.0 ! ! D84 D(14,15,16,27) 164.2028 -DE/DX = 0.0 ! ! D85 D(19,15,16,11) -80.3363 -DE/DX = 0.0 ! ! D86 D(19,15,16,20) 158.558 -DE/DX = 0.0 ! ! D87 D(19,15,16,27) 41.9562 -DE/DX = 0.0 ! ! D88 D(28,15,16,11) 163.9665 -DE/DX = 0.0 ! ! D89 D(28,15,16,20) 42.8608 -DE/DX = 0.0 ! ! D90 D(28,15,16,27) -73.7411 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-292|Freq|RPM6|ZDO|C12H18|HNT14|09-Mar-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-2.3618329798,-0.3154008427,-1.1095886294|C,-1. 647359508,-1.4103795909,-0.2480537963|C,-1.2736708329,-0.743837735,1.0 387318431|C,-0.754043706,0.5740418756,0.8180228791|C,-1.7684747847,1.6 218854948,0.5548188616|C,-2.8560810218,0.9288912363,-0.3278261456|H,-1 .6528708101,0.0214072975,-1.888854965|H,-2.3213271262,-2.2653625618,-0 .0672626284|H,-2.2267981021,2.0165410977,1.4794930394|H,-3.2631357058, 1.6627192548,-1.0443421439|C,2.8015138777,0.6886773716,-0.6601496509|C ,1.4286536344,1.3173228817,-0.3657909093|C,0.5974273335,0.4342607393,0 .5060625467|C,1.0352875671,-0.7989405809,1.0128004401|C,2.1437749422,- 1.5466350002,0.3403841333|C,2.6735401781,-0.8216780282,-0.9092406706|H ,3.2628769256,1.182139563,-1.5341094085|H,1.557212577,2.3060430511,0.1 182441753|H,2.973735983,-1.7062418201,1.0602329861|H,1.9872892435,-0.9 985139243,-1.7597806035|H,-0.7826149993,-1.8076576565,-0.807995831|H,- 3.2194799875,-0.771024077,-1.6328385805|H,-3.6941497959,0.6251010128,0 .3265181938|H,-1.3246043553,2.4856385636,0.0288495297|H,0.8888373984,1 .5109846724,-1.3155993585|H,3.4833723617,0.8668126717,0.1935679416|H,3 .6506968247,-1.2439173072,-1.2042853416|H,1.7877096143,-2.5607062695,0 .0638579872|H,0.7521695475,-1.1732031682,1.9921576881|H,-1.8769802931, -0.9688622215,1.9060994182||Version=EM64W-G09RevD.01|State=1-A|HF=0.09 03657|RMSD=7.516e-010|RMSF=3.912e-006|ZeroPoint=0.2518563|Thermal=0.26 28068|Dipole=0.0396183,-0.0277465,-0.3719039|DipoleDeriv=-0.2866011,-0 .0953878,-0.0308671,-0.176224,-0.1334722,-0.0494511,-0.1596691,-0.0551 191,-0.2813352,-0.234826,-0.0266777,0.1122019,0.1249639,-0.1880993,-0. 0187363,0.0842864,-0.0324588,-0.1734268,0.0851329,0.0306258,0.0281483, -0.263404,-0.2902543,0.0484694,0.3957545,0.2937648,-0.0527281,-0.16924 14,-0.340166,0.006744,-0.4024951,-0.113911,-0.0507805,0.0219786,-0.071 802,-0.2370346,-0.1574205,0.0411359,0.0876324,0.1601669,-0.3042428,-0. 0184836,0.0180897,-0.0345836,-0.2361947,-0.2617102,0.0837322,0.0294096 ,0.1232528,-0.2062338,0.1164258,-0.0195313,0.1103661,-0.1774876,0.0834 913,0.0076756,-0.0169994,0.0244101,0.0774765,-0.0050285,0.019567,-0.00 27951,0.1324707,0.1113326,0.0273437,-0.0279563,0.0739853,0.1530061,0.0 14389,-0.0144271,0.0084803,0.0876876,0.1204104,-0.0246454,-0.028472,-0 .047849,0.1489693,0.0180186,-0.0385006,0.0364244,0.1633075,0.1165927,- 0.0086775,-0.0023398,-0.023462,0.1155438,-0.0268791,0.0106874,-0.03226 44,0.1150844,-0.2307353,-0.1043026,-0.0004069,-0.1326561,-0.1429887,0. 0632367,0.0459659,0.0614668,-0.2804726,-0.1984959,-0.0097316,-0.046573 ,-0.0888898,-0.3805363,0.031138,-0.0403921,0.0353142,-0.2862617,0.0111 452,0.3626881,-0.0538722,0.4224194,0.0160483,-0.0490255,-0.0749698,-0. 1619673,0.0852109,0.2407725,-0.1430632,-0.0662396,-0.1402211,0.0391409 ,0.0636679,-0.1565567,0.0906062,-0.1795041,-0.3940632,0.1142806,-0.068 972,0.1560713,-0.4022884,-0.0138926,-0.1262476,-0.009389,-0.2487186,-0 .3135599,0.0742712,-0.0019765,0.0988281,-0.1205936,-0.0797806,0.018121 1,-0.0796692,-0.2119015,0.1142204,0.0201458,-0.0057809,0.0284407,0.094 9687,-0.0137281,-0.0141777,-0.0198464,0.1365632,0.0937738,0.0182279,0. 0232227,0.0253186,0.1745187,0.0100943,0.0257906,0.0240863,0.1356758,0. 1334301,-0.008775,0.0364832,-0.0333776,0.1404136,0.0062376,0.0850099,- 0.02279,0.1245102,0.1199504,-0.0070141,0.0132571,-0.0249339,0.0851498, 0.0172202,-0.0228999,0.0274744,0.1304919,0.0872791,-0.0053425,-0.02199 11,0.0156976,0.130418,0.0170894,0.0071257,0.0454183,0.1048173,0.132973 4,0.0260381,0.0116157,0.060036,0.0966665,0.0166233,0.0042811,0.0024987 ,0.1107449,0.1685192,-0.0139562,-0.0136377,-0.0203427,0.0885332,-0.027 3671,-0.0141939,-0.0091843,0.1008409,0.063992,0.0100181,-0.0274608,0.0 044027,0.180331,-0.0012583,-0.0363116,-0.004758,0.112962,0.092863,-0.0 085944,0.0350195,0.0140695,0.1340484,-0.0074408,0.0077048,-0.0207459,0 .1394444,0.1509039,0.0294787,0.0086606,0.0407747,0.0937263,-0.0083961, 0.0135602,0.0047086,0.1311579,0.1515176,-0.0206696,0.0005074,-0.028848 3,0.0885511,0.0172555,-0.0033921,0.0147572,0.1072722,0.112949,-0.00170 75,0.0247351,-0.0521515,0.1780773,0.0025551,0.0412635,0.011281,0.11182 45,-0.0333331,0.0561163,0.0090431,-0.0385351,0.0910675,-0.03164,0.1628 33,-0.0756729,0.2158617,0.0886657,-0.0830769,-0.0132019,0.1007473,0.15 55312,-0.0404926,-0.2407783,-0.1335531,0.1190721|Polar=136.9263335,-1. 6672128,93.2928561,-1.4012442,-4.4291988,66.8712156|HyperPolar=43.6013 705,69.6493358,0.3016701,-74.4909715,78.7317697,9.1604793,35.0033418,2 3.3762306,1.4830977,20.6145806|PG=C01 [X(C12H18)]|NImag=1||0.43275946, 0.00022189,0.42704538,0.00736540,0.01275543,0.42944765,-0.07499393,0.0 2703248,-0.02370302,0.40034960,0.03200664,-0.10664764,0.04472656,0.025 90060,0.45290925,-0.01977950,0.03338379,-0.08311959,-0.00933506,0.0502 6862,0.45127681,-0.00666606,0.00382158,-0.02027396,-0.05425453,-0.0269 1646,-0.02418790,0.25583259,0.00223671,0.00735243,0.00426128,-0.037570 03,-0.07047084,-0.06845223,0.19899039,0.47294352,-0.02098121,0.0085569 3,-0.03383464,-0.03707106,-0.09120162,-0.18919766,-0.05997416,0.004873 37,0.45962352,-0.00385979,-0.00241148,-0.00573917,0.01699609,-0.022440 01,-0.01088408,-0.11029430,-0.05704369,0.02663464,0.70151597,-0.002670 82,-0.00027026,-0.00261435,-0.00325825,-0.04108183,-0.01995118,-0.1271 3672,-0.28050191,0.05694840,-0.10458342,0.59031304,-0.00649272,-0.0055 0114,-0.00736619,-0.01706828,-0.01425168,-0.00370605,0.03985329,0.0146 7965,-0.05222163,-0.04903747,-0.06344323,0.19605102,0.00632659,-0.0045 1679,-0.00228550,-0.00054654,-0.00114712,-0.00068491,0.00573106,0.0106 2884,-0.00558460,-0.14355015,0.09443754,-0.01926408,0.44063904,-0.0126 6957,-0.01545511,-0.01736826,-0.00063884,-0.00385018,0.00060266,0.0084 0478,-0.04722658,0.00316532,0.11692839,-0.15057178,0.02865596,-0.04498 745,0.49573275,-0.00853000,-0.01628294,-0.01259568,0.00024481,0.000896 86,-0.00040920,-0.00102339,-0.00416661,0.00936162,-0.00678595,0.040339 43,-0.06589706,-0.00921957,-0.00783053,0.39192314,-0.07203327,0.030741 13,0.02131502,-0.00521958,0.01473121,0.00193754,-0.00351514,0.00452449 ,-0.00468984,-0.03519520,0.00884124,-0.02196963,-0.10585471,-0.0387776 3,-0.03978998,0.42981929,0.03033437,-0.12888341,-0.04725575,0.01438853 ,-0.02470693,-0.00204156,0.00549509,-0.00427368,0.00442211,0.00737513, 0.00740703,0.00714462,-0.03047759,-0.07768169,-0.02221738,-0.01203772, 0.43211909,0.01965921,-0.04641657,-0.09016449,-0.00213225,0.00704783,0 .00921171,-0.00477596,0.00406928,-0.00170964,-0.02346969,0.00550612,-0 .00618905,-0.03571151,-0.02786143,-0.08757605,0.00629881,-0.00144406,0 .43347513,-0.10890491,-0.03742056,0.08071530,0.00643122,0.00368153,-0. 00454115,0.00010054,-0.00017609,0.00041917,-0.00022206,-0.00030552,-0. 00012803,0.00018839,-0.00002069,-0.00009025,-0.00873013,0.00626179,0.0 1505525,0.13039652,-0.03736497,-0.04882021,0.03812014,-0.00444766,-0.0 1378548,0.02157646,0.00012726,-0.00040717,0.00025841,-0.00027217,-0.00 015545,-0.00022532,-0.00009109,0.00005729,0.00002820,0.01501525,0.0001 8154,-0.01679974,0.03603555,0.06847893,0.07981910,0.03746139,-0.121104 97,0.00542810,0.01912948,-0.01991553,-0.00011567,0.00015037,-0.0002653 7,-0.00029544,-0.00011580,-0.00061439,-0.00013366,0.00012933,-0.000212 72,0.01884352,-0.00733697,-0.01849016,-0.10151387,-0.04806846,0.154991 94,0.00648621,0.00602189,-0.00230972,-0.10274584,-0.08623836,0.0178593 6,-0.00679952,-0.01423634,-0.00649628,0.00038171,-0.00044573,-0.000496 46,-0.00006834,-0.00008888,0.00010427,-0.00035351,0.00026957,-0.000366 46,-0.00047229,0.00063250,-0.00071002,0.12127947,-0.00616792,-0.025728 99,0.01413742,-0.08368476,-0.13905767,0.02363794,-0.01577804,-0.017274 85,-0.01205221,0.00062045,0.00024787,-0.00088698,-0.00013965,-0.000104 05,0.00010719,0.00011732,-0.00020968,0.00025352,0.00084612,-0.00121063 ,0.00121412,0.10580479,0.17921142,0.00373010,0.01717535,-0.00516259,0. 01871112,0.02440174,-0.03846916,-0.01680239,-0.02155749,-0.00512813,0. 00188226,-0.00024950,-0.00186853,-0.00021604,-0.00049861,0.00028890,-0 .00006945,0.00026298,-0.00039917,-0.00049929,0.00102702,-0.00080478,-0 .01641405,-0.02737877,0.05213960,-0.00142497,-0.00069593,-0.00110778,- 0.00008479,-0.00002968,0.00011776,-0.00034871,0.00156480,-0.00044183,- 0.01844159,0.01581293,0.01594534,-0.06386010,0.02737820,0.06482734,0.0 0370200,-0.00780355,-0.01537493,-0.00004857,0.00003889,0.00007223,0.00 002420,0.00000686,-0.00002962,0.08250362,-0.00080718,-0.00031587,-0.00 064452,0.00006466,0.00030786,0.00018127,0.00009030,-0.00209672,0.00088 679,0.02072499,-0.01141964,-0.01538845,0.02658485,-0.05429787,-0.05175 233,-0.00200193,-0.00622026,-0.01752502,-0.00003952,0.00003950,0.00000 356,0.00001717,-0.00001428,0.00003545,-0.03545369,0.07119385,-0.001013 21,-0.00025953,-0.00055491,0.00005639,0.00004972,0.00003245,0.00018188 ,0.00041941,-0.00042249,0.00520478,-0.00688415,0.00344830,0.06247345,- 0.05182266,-0.15799242,-0.00316009,-0.01434163,-0.02325055,0.00000167, 0.00002739,0.00000657,-0.00002251,-0.00002167,0.00001225,-0.07434240,0 .07147425,0.19471113,-0.00367416,0.01539417,-0.00328191,-0.00037985,0. 00080479,-0.00004239,-0.00015889,0.00027723,0.00002669,-0.00069783,-0. 00036631,-0.00110113,-0.01476190,0.00652588,-0.02262790,-0.05630214,0. 04207276,-0.04005346,-0.00035150,0.00066905,0.00011843,-0.00002032,0.0 0006841,-0.00004216,-0.00039892,-0.00032209,-0.00054415,0.07252538,0.0 1482361,-0.02967991,0.00672323,0.00079514,-0.00192296,-0.00136970,-0.0 0018206,0.00017362,-0.00042703,-0.00018393,-0.00007093,-0.00063836,-0. 00228638,0.00581381,-0.00357182,0.04364844,-0.11279784,0.07868255,0.00 054641,0.00001938,-0.00000879,0.00008166,-0.00007118,0.00004737,-0.000 26849,-0.00005605,-0.00013625,-0.05549167,0.14514686,0.00268419,-0.005 62157,0.00683803,0.00058293,-0.00153377,-0.00083135,-0.00030863,0.0000 9594,-0.00018596,-0.00082628,-0.00029189,-0.00079549,-0.01695260,0.005 49109,-0.01748157,-0.04213506,0.07873182,-0.11037581,0.00023189,-0.000 54979,0.00041294,0.00007755,-0.00001208,0.00003291,-0.00040655,-0.0002 6357,-0.00064165,0.05696937,-0.09036856,0.13560934,-0.00006560,-0.0000 4509,-0.00005684,-0.00010119,0.00002848,0.00003281,-0.00002596,-0.0003 1239,0.00014646,-0.00024297,-0.00071453,0.00063954,-0.00005770,0.00002 742,0.00005921,-0.00004724,0.00005243,-0.00000831,0.00002884,0.0000060 1,0.00002710,0.00001568,0.00002896,-0.00000702,0.00001288,-0.00003659, -0.00003506,0.00001548,-0.00001900,0.00000646,0.45575649,-0.00003574,- 0.00004491,-0.00008649,-0.00006652,0.00003629,-0.00000013,-0.00008524, -0.00031966,0.00027009,-0.00074145,-0.00127238,0.00083288,0.00001086,0 .00010251,-0.00000564,-0.00003620,0.00007453,-0.00003565,-0.00000890,- 0.00000235,0.00003447,0.00000999,0.00002779,-0.00000523,0.00000280,-0. 00003574,-0.00002449,0.00000231,-0.00001832,0.00001240,0.00072541,0.46 283096,-0.00000813,0.00003817,0.00018290,-0.00001511,-0.00011973,0.000 04618,0.00000740,0.00033121,-0.00040276,0.00098593,0.00137951,-0.00031 138,-0.00007573,-0.00013212,0.00009661,0.00000897,-0.00009185,0.000079 67,0.00009136,0.00002861,-0.00005878,-0.00000271,-0.00004304,-0.000018 33,-0.00001895,0.00003678,0.00000258,0.00001351,0.00001686,-0.00002887 ,-0.01160374,0.00116959,0.42750054,-0.00015974,-0.00004787,0.00007944, 0.00081070,-0.00024841,0.00012431,-0.00344960,0.00119948,0.00267895,-0 .03001290,-0.01625182,0.01909176,-0.00062097,-0.00022395,0.00102176,-0 .00000819,-0.00011336,0.00006804,0.00012121,0.00007306,0.00005315,0.00 002681,0.00006421,0.00007695,-0.00002438,-0.00001220,-0.00003678,0.000 07543,0.00000859,-0.00000307,-0.16649073,0.04762921,0.02083907,0.47319 797,-0.00011044,-0.00000287,-0.00000410,0.00095868,-0.00038882,0.00002 633,-0.00206977,0.00424644,0.00198931,-0.01418841,0.00058086,0.0057132 0,0.00091852,0.00057099,0.00020556,-0.00008125,0.00012650,-0.00022733, 0.00007771,-0.00004456,0.00008003,0.00005278,0.00010319,0.00009398,-0. 00012387,-0.00008275,0.00000568,-0.00000679,-0.00004412,0.00003998,0.0 5096093,-0.07809180,-0.00986687,0.00564721,0.46036610,-0.00019185,0.00 005850,0.00026582,0.00157538,-0.00035222,0.00023917,-0.00304333,0.0051 5313,0.00238266,0.00565217,0.00567058,-0.00308175,0.00023680,0.0001763 5,0.00095414,-0.00002363,-0.00018516,0.00002819,0.00020081,0.00008767, -0.00003722,0.00003873,0.00004830,0.00018741,-0.00019939,0.00004575,-0 .00003811,0.00007544,0.00003416,-0.00004884,0.02062945,-0.00823135,-0. 06188013,-0.03423835,-0.03233418,0.42933117,-0.00005108,-0.00114978,-0 .00165550,-0.01832902,0.00688938,-0.00240945,-0.00505919,-0.08099199,0 .02124852,-0.34164992,0.08175887,0.05233813,-0.02927703,0.00940636,-0. 01157601,-0.00074235,0.00167948,0.00120447,-0.00002106,0.00017769,-0.0 0018623,-0.00026580,-0.00049497,-0.00114747,0.00123572,-0.00078286,-0. 00018676,-0.00035362,-0.00036444,-0.00020558,-0.03171661,-0.00977046,0 .02218902,-0.10934098,-0.05539155,0.07087123,0.64452963,-0.00047281,0. 00132031,0.00197395,0.00944106,-0.01051923,0.00175718,-0.07560481,0.03 033914,0.00562045,-0.03335832,-0.06760777,0.02050925,0.02388554,-0.004 47297,0.00576398,0.00025528,-0.00163553,-0.00100175,0.00039574,0.00001 162,0.00001400,0.00005666,-0.00010879,0.00039463,-0.00001270,-0.000251 91,0.00062323,0.00020519,0.00021090,0.00002126,-0.00099044,0.00840696, -0.00228784,-0.06515265,-0.13052451,0.05415881,0.00562888,0.54123816,- 0.00038452,-0.00007730,-0.00075680,-0.00195426,-0.00064437,-0.00069031 ,0.01844573,0.02101380,0.00463211,0.08356941,-0.02582863,-0.07063104,0 .00045217,0.00226302,0.00298852,-0.00060244,-0.00019131,-0.00077857,-0 .00024152,-0.00008642,-0.00010096,-0.00010892,0.00008003,-0.00004659,0 .00003682,-0.00012598,-0.00028722,0.00001340,0.00002092,0.00003024,0.0 1746720,0.00200496,-0.00621150,0.06153781,0.06317358,-0.12248437,-0.15 311778,-0.22088896,0.33232508,-0.00006048,-0.00116915,-0.00026912,-0.0 1330541,0.00279430,-0.00715608,0.03281092,-0.02570075,-0.00593600,-0.0 2036175,0.06097008,-0.01657446,-0.00255060,-0.00028298,-0.00392597,-0. 00007741,0.00030101,0.00069613,-0.00001504,0.00000643,-0.00010443,-0.0 0017618,-0.00031413,-0.00068945,0.00040985,-0.00007641,-0.00007913,-0. 00014494,-0.00014335,-0.00006070,-0.00148041,-0.00191802,0.00183164,0. 00618525,-0.00835559,0.00648967,-0.10568163,0.13411785,-0.03889618,0.3 3578694,0.00008695,-0.00099866,-0.00127374,-0.01427639,0.00604890,-0.0 0347413,0.03608583,-0.04105710,-0.00205684,0.10269982,-0.00267470,-0.0 2026714,-0.00136388,-0.00045617,-0.00779952,0.00009143,0.00057528,0.00 086834,-0.00013510,0.00004838,-0.00001268,-0.00019941,-0.00033242,-0.0 0105847,0.00110148,-0.00073411,0.00007971,-0.00018692,-0.00021024,-0.0 0003350,-0.00200453,-0.00086337,0.00159636,0.00015128,-0.02192716,0.02 886605,0.02751481,-0.28125593,0.11823313,-0.23271354,0.52289945,-0.000 70311,0.00019497,-0.00003283,0.00089999,-0.00293003,-0.00060447,-0.016 44984,0.01255238,-0.01134786,-0.02526088,-0.00731937,0.01868477,0.0018 9946,0.00146704,0.00760214,0.00042754,-0.00062898,-0.00030446,0.000023 85,-0.00004175,0.00012653,-0.00004846,0.00019832,0.00013594,-0.0008974 1,0.00062633,-0.00016610,0.00016933,0.00011657,0.00009472,0.00190983,0 .00145369,-0.00060456,-0.00010232,0.02265713,-0.01183146,-0.01635415,0 .09673151,-0.10754610,-0.07420707,-0.12329057,0.41394136,0.00005102,-0 .00024604,-0.00026824,-0.00173402,0.00110499,0.00013794,0.00578340,-0. 00509635,0.00280044,0.00996063,0.00727117,-0.00112596,-0.00065786,0.00 007985,-0.00182085,-0.00012641,0.00032122,0.00013181,-0.00001054,0.000 00480,0.00005655,0.00005425,0.00005497,-0.00008889,0.00022832,-0.00019 907,-0.00006257,-0.00001746,-0.00007200,0.00001427,0.00059720,-0.00954 811,0.00444817,0.00015278,0.00066152,0.00033860,-0.02439356,0.03437351 ,0.00130989,-0.16087391,0.05517786,0.06576624,0.44640568,0.00013289,0. 00005794,0.00029961,-0.00080826,0.00027278,-0.00052721,0.00708846,-0.0 0267497,0.00101146,0.00587722,0.00230876,0.00109464,0.00018413,-0.0001 3235,-0.00046836,0.00013477,-0.00009817,0.00017275,0.00001715,-0.00003 427,-0.00006902,0.00003101,-0.00016934,-0.00004519,0.00003001,0.000023 45,0.00006897,-0.00003176,0.00001322,-0.00000934,-0.01252074,-0.029715 21,0.02256789,0.00056468,-0.00191827,0.00044581,0.02523257,-0.01901247 ,-0.00781171,0.05741848,-0.10669775,-0.04061852,-0.02938502,0.44789102 ,-0.00002564,-0.00019536,-0.00016513,-0.00098753,0.00091343,-0.0002260 0,0.00630310,-0.00392858,0.00251431,0.00404737,0.00378373,-0.00019644, -0.00037813,0.00036085,-0.00088883,0.00000011,0.00008684,0.00009126,-0 .00000338,-0.00001064,-0.00000186,0.00001114,0.00007847,0.00002795,0.0 0008847,-0.00008630,-0.00004217,0.00001465,0.00000306,0.00000728,0.002 85571,0.01248055,0.00095723,-0.00017130,0.00070161,-0.00003303,-0.0045 6587,0.00602672,0.00564224,0.05726336,-0.04687453,-0.09317681,-0.04221 010,-0.00779822,0.45366135,-0.00010168,-0.00005227,0.00001388,-0.00020 325,-0.00013078,0.00006372,0.00020334,-0.00000271,0.00001164,0.0004051 1,0.00020191,0.00010644,-0.00009228,-0.00000213,0.00002352,-0.00008942 ,0.00005720,-0.00000313,0.00009731,-0.00000063,0.00002568,0.00001906,0 .00003680,-0.00002789,0.00002124,-0.00003162,-0.00003503,0.00001855,-0 .00002557,0.00000580,-0.05822808,-0.01207226,-0.00267529,-0.00299263,0 .02601741,0.00584799,-0.00242988,0.00210943,0.00222935,-0.01545339,-0. 00509072,0.02607147,-0.07228688,-0.02118476,0.03559682,0.43377407,0.00 004199,0.00004928,0.00006818,0.00003999,0.00003676,0.00004359,-0.00029 736,0.00014888,-0.00012905,-0.00028866,-0.00013864,-0.00000340,0.00004 375,-0.00003450,0.00006054,0.00003352,-0.00003735,0.00000798,-0.000009 82,-0.00001667,-0.00002673,0.00000391,-0.00002958,0.00000146,-0.000018 44,0.00002123,0.00001414,-0.00000639,0.00001076,-0.00000401,-0.0144832 8,-0.18895600,-0.02345851,0.01566325,-0.02661985,-0.00789897,0.0021811 7,-0.00053487,-0.00168096,0.00124885,0.00827350,-0.00563683,-0.0189396 9,-0.08528286,0.05049416,-0.00056660,0.46326020,0.00001842,0.00004620, 0.00011708,-0.00003867,0.00001148,0.00008303,-0.00023601,0.00013371,-0 .00015988,-0.00008164,0.00015089,-0.00002406,-0.00000151,-0.00006111,0 .00000948,0.00000771,-0.00002836,0.00002621,0.00003992,-0.00001887,-0. 00004872,0.00000975,-0.00002873,-0.00001642,-0.00001167,0.00001455,0.0 0000406,-0.00000309,0.00000513,-0.00001074,-0.00377527,-0.02538434,-0. 06176400,0.00389243,-0.00890885,0.00133933,0.00236385,-0.00182387,-0.0 0084172,0.02096756,0.00154703,-0.02195639,0.03513879,0.05321828,-0.148 05906,-0.01568919,0.00037942,0.44842921,0.00002977,0.00001541,-0.00000 209,0.00002002,-0.00000897,-0.00001185,-0.00006208,-0.00002343,-0.0000 2738,-0.00012729,-0.00023523,0.00015049,0.00000865,-0.00003423,-0.0000 1463,0.00001355,0.00000503,-0.00000563,-0.00002795,-0.00000885,0.00000 544,-0.00000560,-0.00000992,-0.00000254,-0.00000295,0.00000506,0.00000 618,-0.00001065,-0.00000042,0.00000201,-0.06318586,-0.03187777,0.05662 235,-0.02386671,-0.00369948,0.02463564,-0.00248655,0.00135941,0.000672 72,0.00005738,0.00010343,-0.00013719,0.00018840,-0.00017423,-0.0000805 9,0.00028635,-0.00840254,0.00402693,0.08473791,0.00001941,0.00000974,0 .00000633,0.00002380,0.00003039,-0.00000972,0.00005460,-0.00000176,-0. 00000204,0.00007465,0.00015694,-0.00015619,0.00002739,-0.00000227,-0.0 0000938,0.00002197,-0.00002533,0.00000942,-0.00001432,0.00000133,-0.00 000885,-0.00000251,-0.00000460,0.00000791,-0.00000316,0.00001230,0.000 00869,-0.00000084,0.00001079,-0.00000326,-0.03254091,-0.06898355,0.062 13955,0.00390168,0.00524248,-0.00536633,0.00113864,-0.00058352,-0.0001 1148,0.00013775,0.00005282,-0.00019966,-0.00046128,-0.00319616,-0.0004 2098,-0.01236197,-0.02853222,0.01980416,0.03966578,0.09303073,-0.00000 685,-0.00001157,-0.00004540,-0.00001091,0.00000091,-0.00000634,0.00001 316,-0.00003371,0.00002981,0.00003285,0.00002698,0.00000401,-0.0000232 9,0.00000901,-0.00001444,-0.00001367,0.00002573,-0.00001825,-0.0000160 5,-0.00000359,0.00002498,0.00000292,0.00000904,0.00000040,0.00000944,- 0.00000794,-0.00000241,-0.00000085,-0.00000682,0.00000886,0.05919197,0 .06339114,-0.14787858,0.01383670,0.00058166,-0.00782785,0.00049932,-0. 00014577,-0.00001885,0.00001314,-0.00006515,0.00003940,-0.00009926,-0. 00061533,0.00014579,0.00145122,0.00635683,0.00205777,-0.07712003,-0.07 767572,0.17628012,0.00003177,0.00002877,0.00004350,0.00014859,-0.00013 677,-0.00001120,-0.00036329,0.00081501,-0.00005178,-0.00131222,-0.0003 4384,0.00089403,0.00015773,0.00007930,-0.00003921,0.00001840,0.0000638 9,-0.00006522,-0.00000330,-0.00002214,-0.00000293,0.00000023,-0.000008 15,-0.00000202,-0.00006137,-0.00002656,0.00003842,-0.00002772,-0.00000 666,-0.00000086,-0.00531218,0.02349849,0.01186707,-0.03639195,-0.02140 166,-0.01015878,-0.00243789,-0.02059228,-0.00139387,-0.00050998,0.0003 7535,0.00033308,-0.00000400,-0.00011411,-0.00002903,-0.00241443,0.0013 9004,0.00066190,-0.00043709,0.00041103,0.00033157,0.04932842,0.0000393 8,0.00004801,0.00005610,0.00025596,-0.00001772,0.00001215,-0.00045025, 0.00064751,0.00024145,-0.00121942,-0.00005387,0.00009812,0.00005602,-0 .00016135,0.00006522,0.00003892,-0.00009394,0.00003260,-0.00002034,-0. 00000636,-0.00001875,-0.00000407,-0.00001023,0.00003332,0.00000988,0.0 0007150,0.00001062,0.00000144,0.00002793,-0.00000202,0.01161763,-0.018 81868,-0.01092740,-0.01855183,-0.17213525,-0.07021415,-0.01446030,-0.0 3217369,0.00189357,-0.00019382,0.00079374,-0.00003480,0.00002457,0.000 21979,-0.00003550,0.00107666,-0.00043433,-0.00026222,0.00032419,0.0000 6802,-0.00032645,0.02334086,0.22203443,0.00003825,0.00000745,-0.000025 38,-0.00019082,0.00010477,-0.00004491,0.00062704,-0.00064461,-0.000308 52,0.00108999,0.00060554,-0.00046478,-0.00001952,-0.00008414,-0.000214 14,0.00000976,0.00000553,-0.00001562,-0.00002988,-0.00002193,-0.000002 66,-0.00000826,-0.00001371,-0.00001351,0.00006127,0.00002819,0.0000342 6,-0.00002213,-0.00000870,0.00001455,0.00509747,-0.00995682,-0.0018040 5,-0.00873648,-0.07003960,-0.06706435,0.00279490,0.01365166,0.00673382 ,0.00046414,-0.00054887,-0.00068365,-0.00004386,-0.00000180,-0.0000326 0,0.00047122,-0.00011494,0.00002877,0.00038695,-0.00022045,-0.00026669 ,0.00641780,0.08454024,0.07833773,0.00003743,-0.00001794,0.00000149,-0 .00013597,0.00013403,-0.00001345,0.00101280,-0.00066273,0.00031085,0.0 0092438,0.00094558,-0.00001592,-0.00006452,-0.00002387,-0.00019219,0.0 0002174,-0.00000381,0.00003518,-0.00000534,0.00000290,-0.00000996,-0.0 0001557,-0.00000336,-0.00000278,0.00001443,-0.00000017,0.00000754,-0.0 0000647,0.00000376,-0.00000427,-0.00018252,0.00014237,0.00009048,0.000 02320,-0.00015720,0.00001124,-0.00169393,0.00173427,0.00026646,-0.0329 8505,0.01302144,-0.00673575,-0.13238077,0.01729768,-0.08648985,0.00547 453,0.00112450,-0.00037305,0.00005508,-0.00003799,0.00000037,0.0000160 8,0.00002007,0.00001425,0.16890559,-0.00003264,-0.00001933,-0.00006830 ,0.00011246,0.00000323,0.00009016,-0.00098788,0.00029575,-0.00004687,- 0.00092354,-0.00105270,-0.00003673,0.00009328,0.00009041,0.00016117,-0 .00000418,-0.00000853,-0.00003497,-0.00000553,0.00000475,0.00001125,-0 .00000205,0.00004331,0.00001539,-0.00000929,-0.00000258,-0.00000231,0. 00001210,0.00000506,0.00000543,0.00006011,-0.00019732,0.00010265,-0.00 002682,0.00002737,-0.00010321,0.00150541,-0.00130045,-0.00037962,0.020 74224,-0.00285588,0.00388068,0.01666767,-0.03481782,0.01626669,0.00699 009,-0.00217312,0.01635678,-0.00000609,0.00002077,0.00002108,0.0000155 6,-0.00003082,0.00003124,-0.02790204,0.04307554,0.00002799,0.00005486, 0.00008741,0.00013737,-0.00014605,-0.00000240,-0.00055361,0.00054871,- 0.00046035,-0.00072382,-0.00051198,0.00012137,0.00007390,-0.00011278,0 .00018450,0.00002941,-0.00005347,0.00000166,0.00000846,-0.00000210,-0. 00001719,-0.00000699,-0.00003409,0.00000104,-0.00002552,0.00003813,0.0 0002719,-0.00000591,0.00000951,-0.00000499,-0.00011210,0.00005787,-0.0 0008712,-0.00005879,-0.00010264,-0.00009666,0.00138393,-0.00157139,-0. 00041485,0.00248815,0.00138169,0.00734822,-0.08346966,0.01595284,-0.10 648316,-0.01166600,0.01219795,-0.02967169,0.00000247,-0.00005044,-0.00 003117,0.00001711,0.00000521,0.00004708,0.10170914,-0.02457011,0.13724 965,0.00006130,0.00000008,-0.00009316,0.00016603,0.00008410,-0.0001103 7,0.00010756,-0.00012912,0.00019546,-0.00011122,-0.00016438,-0.0001350 0,0.00004240,0.00002668,-0.00002322,0.00004771,-0.00001663,-0.00001216 ,-0.00009740,0.00002206,0.00000981,-0.00001722,-0.00000888,0.00002293, -0.00000201,0.00000699,0.00001234,-0.00000919,0.00001130,-0.00000052,- 0.00143485,-0.00893937,-0.00667652,0.00011360,0.00034317,0.00013867,-0 .00018350,0.00023449,0.00013687,0.00022527,-0.00020424,0.00019125,0.00 620054,0.00067761,0.00221075,-0.10489886,-0.01713608,-0.08581506,-0.00 015634,-0.00046347,0.00005022,-0.00004800,0.00001992,0.00001839,-0.000 26853,-0.00061226,0.00077872,0.12159879,-0.00004548,-0.00003463,-0.000 02833,0.00001897,-0.00005157,-0.00003026,0.00003125,-0.00003702,0.0000 6644,-0.00005520,-0.00005438,0.00004713,-0.00002041,0.00001104,0.00000 944,-0.00001597,0.00000052,0.00000349,0.00003313,0.00002490,0.00000642 ,-0.00001188,0.00001737,0.00000743,0.00000407,-0.00000815,-0.00000786, 0.00000909,-0.00000248,-0.00000366,-0.01871864,-0.01838292,-0.02260594 ,0.00025525,-0.00038706,-0.00046132,0.00032776,0.00002928,-0.00027979, 0.00003710,-0.00009714,-0.00010949,0.00410122,0.00150701,0.01266009,-0 .01653490,-0.03748167,-0.02133717,-0.00054003,-0.00037330,-0.00029479, -0.00013656,0.00004462,-0.00000745,-0.00044501,-0.00046622,0.00127764, 0.02547644,0.05563876,-0.00001763,-0.00003776,-0.00010565,-0.00003259, 0.00000267,-0.00002780,0.00008666,-0.00008231,0.00013077,-0.00003130,- 0.00007040,0.00001573,-0.00001354,0.00005516,-0.00003673,-0.00002346,0 .00004772,-0.00003445,-0.00003254,0.00000972,0.00005553,0.00000233,0.0 0002777,0.00000980,0.00001039,-0.00002150,-0.00000987,0.00000077,-0.00 000834,0.00001203,-0.00795637,-0.01277584,-0.00669677,0.00022534,-0.00 048143,-0.00044549,0.00015857,-0.00013125,-0.00024901,0.00027162,-0.00 016835,-0.00046628,-0.01014662,0.00671945,-0.03459855,-0.08398574,-0.0 2144205,-0.13708334,-0.00003254,0.00007718,0.00043562,-0.00006183,-0.0 0001463,0.00002537,0.00077601,0.00129344,-0.00213985,0.10414649,0.0265 9925,0.17808769,-0.01708364,0.01644673,0.00011831,-0.14407560,0.050047 05,0.07284963,0.00544567,0.00179054,0.00329407,-0.00035701,-0.00027505 ,0.00010821,0.00006205,0.00003840,-0.00019628,-0.00033000,0.00041734,- 0.00068119,0.00070298,0.00022439,0.00002210,-0.01836068,-0.00128152,0. 01216041,-0.00000117,-0.00003503,-0.00000730,-0.00001344,0.00014836,0. 00004118,0.00004089,0.00000776,0.00005863,0.00001754,0.00006699,0.0000 5635,-0.00041405,0.00023688,-0.00017902,-0.00080033,-0.00086838,-0.001 57369,0.00041177,0.00007708,0.00013183,0.00015513,0.00002554,0.0000702 6,-0.00001580,-0.00001112,0.00000329,0.00000233,-0.00000604,-0.0000068 6,0.00001684,0.00000069,-0.00000366,-0.00016544,-0.00005794,0.00003822 ,0.17577476,0.02307470,-0.01452779,-0.00131743,0.04764426,-0.05413484, -0.03245432,0.00820030,-0.00404232,-0.01544733,-0.00101531,-0.00132728 ,0.00000200,-0.00015031,0.00023006,-0.00003328,0.00076903,-0.00094238, 0.00104730,0.00060579,-0.00038041,0.00016352,-0.01275563,0.00423880,0. 00730302,0.00003217,-0.00000913,-0.00001285,0.00005644,-0.00026507,-0. 00014967,0.00002994,0.00001722,-0.00000175,0.00007176,0.00005649,-0.00 001579,0.00021300,-0.00088244,-0.00024538,-0.00031762,0.00052816,-0.00 046879,0.00001001,-0.00014409,0.00005812,0.00010223,-0.00006195,-0.000 04490,-0.00001279,-0.00001344,0.00000178,-0.00001317,-0.00002872,-0.00 001375,0.00001067,0.00001401,-0.00002372,-0.00006366,0.00006394,0.0000 3545,-0.06685479,0.07258300,-0.00888874,0.00625243,0.00522018,0.072947 01,-0.03330931,-0.07771873,0.01389653,-0.01366196,-0.02628527,-0.00162 588,-0.00159908,0.00069098,0.00001240,-0.00004844,-0.00011082,-0.00073 770,0.00090442,-0.00088823,-0.00061741,0.00075645,0.00058595,0.0091999 0,0.00063861,-0.00102031,0.00002248,-0.00002390,-0.00004620,-0.0000219 0,0.00018100,0.00015904,0.00000831,0.00003675,-0.00007923,-0.00006828, -0.00008774,-0.00025159,0.00116885,-0.00165358,0.00006577,0.00000844,0 .00077458,-0.00104839,0.00019581,0.00000347,0.00004416,-0.00004840,-0. 00004651,-0.00008661,0.00001026,0.00000328,0.00001996,-0.00002077,-0.0 0003422,0.00001936,0.00000790,-0.00000768,-0.00003538,0.00009654,0.000 03368,0.00006348,-0.08488426,0.04208276,0.10304005,-0.14355181,-0.0590 2416,-0.06543129,-0.01675006,0.00327965,-0.01581980,-0.00040931,0.0004 8561,-0.00051260,0.00001275,0.00008451,-0.00034920,-0.00025952,0.00107 028,0.00065153,0.00483511,-0.00179155,-0.00096015,-0.01886142,-0.01167 916,-0.00240552,0.00068658,0.00003661,-0.00018948,0.00015185,0.0000571 8,0.00002993,0.00029224,0.00000450,0.00022503,0.00001801,0.00000773,0. 00000500,0.00002150,0.00002192,0.00002575,-0.00005960,0.00006020,0.000 04134,-0.00006296,-0.00005749,0.00002940,0.00003037,-0.00001982,0.0000 0974,0.00003369,-0.00000532,0.00000710,-0.00000810,-0.00000531,0.00000 047,-0.00000669,-0.00000810,-0.00000674,-0.00000862,0.00000442,-0.0000 0778,-0.00002832,0.00000180,-0.00000361,-0.00054296,0.00047275,-0.0002 6379,0.17396747,-0.05909305,-0.06365137,-0.03525703,0.01336058,0.00289 532,0.01010237,0.00045403,-0.00024712,0.00024301,0.00026697,0.00018514 ,0.00077869,0.00094297,-0.00209105,-0.00126830,-0.01254980,-0.02034861 ,-0.01883951,-0.01094705,-0.00203540,-0.00108215,0.00067478,0.00018270 ,0.00076117,-0.00029769,-0.00017224,-0.00022689,-0.00009271,-0.0009744 6,-0.00034411,0.00001364,0.00001740,-0.00002752,-0.00000157,0.00000247 ,-0.00003841,0.00013021,-0.00047674,0.00003318,0.00015767,0.00021997,0 .00006147,0.00005878,-0.00005346,0.00007111,0.00000500,-0.00001757,-0. 00002257,-0.00000537,0.00000019,0.00000434,-0.00001118,-0.00001358,-0. 00000177,0.00000027,0.00001646,-0.00002290,0.00001272,0.00001314,0.000 01763,0.00038306,-0.00044187,0.00033232,0.06662260,0.08673330,-0.06318 712,-0.03429151,-0.07204817,-0.02088668,0.00268147,-0.01277298,-0.0003 7191,0.00051728,-0.00047938,0.00023020,-0.00016757,-0.00044829,0.00003 904,-0.00114446,-0.00084796,-0.00959725,-0.01817207,-0.01122096,0.0104 1506,0.00543460,0.00618000,-0.00035325,0.00026528,-0.00003588,-0.00010 029,-0.00007356,-0.00008078,-0.00000176,-0.00019120,0.00024084,0.00000 845,0.00000836,-0.00001072,0.00002815,0.00003752,0.00002065,-0.0002024 0,0.00021473,-0.00000043,-0.00026244,-0.00021757,0.00003028,0.00000285 ,-0.00003498,-0.00002111,0.00001403,-0.00000910,-0.00001138,-0.0000014 7,-0.00000308,0.00000613,0.00000218,-0.00000413,-0.00000258,-0.0000058 9,0.00000579,-0.00000094,-0.00000501,0.00000557,0.00001371,-0.00043965 ,0.00052462,-0.00026600,0.08476016,0.04524301,0.09236299,-0.01243789,0 .00663676,0.01679308,-0.00022014,-0.00008691,-0.00012864,-0.00046845,0 .00036682,-0.00041969,-0.00052648,0.00001114,-0.00030897,-0.02846409,- 0.01658376,0.00302091,-0.13470905,-0.03644066,0.07968626,-0.00018437,0 .00095076,0.00093039,0.00004790,0.00005238,0.00001235,0.00036757,-0.00 034145,-0.00003684,0.00475313,-0.00061281,0.00028290,0.00002945,0.0000 2918,-0.00003256,0.00001811,0.00006449,-0.00000072,-0.00014189,-0.0000 7805,0.00011280,-0.00014505,-0.00007649,0.00010686,0.00005537,-0.00008 159,0.00003630,0.00003073,-0.00001956,-0.00001716,-0.00000730,-0.00000 777,0.00000847,0.00000164,-0.00002482,-0.00000980,-0.00001104,0.000018 80,-0.00002476,-0.00000675,0.00000897,0.00001956,0.00002359,-0.0000085 7,0.00005584,0.00050016,-0.00008766,-0.00004567,0.17296801,0.01626567, -0.00001563,-0.01674080,0.00002488,0.00014888,0.00007999,0.00036163,-0 .00042012,0.00049629,-0.00031066,-0.00039548,-0.00013687,-0.01645025,- 0.00478782,0.00083422,-0.03728366,-0.04730349,0.03167798,0.00072786,-0 .00193971,-0.00153159,0.00009000,-0.00004776,-0.00009098,-0.00070690,- 0.00005052,-0.00032191,-0.00956122,-0.00585909,0.01480463,-0.00000975, -0.00001412,0.00002646,0.00000341,-0.00002968,0.00002294,0.00010811,0. 00007841,-0.00002595,0.00014818,0.00007768,-0.00005213,-0.00000920,0.0 0003493,-0.00002769,0.00000461,0.00000419,0.00001189,0.00000064,0.0000 0161,-0.00000515,0.00000107,0.00001220,0.00000037,0.00000383,-0.000011 05,0.00001066,-0.00001149,-0.00000101,-0.00001154,-0.00004485,0.000045 95,-0.00001299,0.00041046,0.00017801,-0.00054338,0.04708874,0.06075684 ,0.01716459,-0.00730640,-0.01431843,0.00003365,-0.00000394,0.00018122, 0.00014160,0.00020342,-0.00037294,0.00028637,-0.00007349,-0.00011837,- 0.00928713,-0.00499409,0.00609717,0.08096166,0.03181089,-0.09706964,0. 00075404,-0.00128740,-0.00072634,-0.00005715,-0.00001687,0.00000125,-0 .00082192,-0.00056020,0.00059924,0.01085145,0.01131505,-0.01370742,-0. 00000552,0.00000354,-0.00001373,-0.00000961,0.00003228,0.00000451,-0.0 0025096,0.00004818,0.00008337,-0.00016210,-0.00015474,0.00007351,-0.00 003175,-0.00001942,0.00000919,-0.00001565,0.00000232,-0.00000591,0.000 00033,0.00000264,0.00000070,0.00001441,-0.00000284,-0.00000206,-0.0000 0032,0.00000924,0.00000056,0.00001076,-0.00000008,0.00000307,0.0000159 8,0.00003580,-0.00005949,0.00019430,-0.00046395,-0.00059173,-0.0987186 1,-0.02797482,0.12060409,-0.00038171,-0.00014926,-0.00015191,0.0001718 9,0.00050841,-0.00004451,-0.00058515,0.00026662,0.00152353,0.00594627, 0.01617735,-0.01003055,-0.06287135,-0.05638369,0.03359739,-0.01497298, -0.02042734,0.00122577,0.00003347,0.00006787,0.00001416,0.00001706,0.0 0004254,0.00011181,-0.00374325,-0.00771302,0.01163720,-0.00034487,-0.0 0052849,-0.00028471,0.00002652,-0.00005145,0.00006531,-0.00001201,-0.0 0026179,0.00009206,-0.00075085,0.00158144,-0.00068278,-0.00041683,-0.0 0061514,0.00041156,-0.00020300,-0.00002119,-0.00011516,0.00003099,0.00 000614,-0.00000473,-0.00000728,-0.00000452,0.00001233,-0.00035452,0.00 005600,-0.00003280,-0.00001629,0.00000884,0.00003440,-0.00000602,0.000 01071,-0.00000890,-0.00002139,-0.00001419,-0.00001594,-0.00000215,-0.0 0001282,-0.00005945,-0.00139677,-0.00093924,-0.00096208,0.07996644,0.0 0003093,-0.00004017,0.00006162,-0.00010087,-0.00030846,0.00005802,0.00 084402,0.00005728,-0.00106771,0.00429908,-0.03146022,0.01751164,-0.056 39576,-0.14081617,0.06685854,-0.01624048,-0.01514394,0.00061045,0.0000 0039,-0.00007314,-0.00012070,-0.00003495,-0.00005823,-0.00008471,-0.00 060886,0.00436208,0.00123179,-0.00004894,0.00056868,0.00000614,-0.0000 6230,-0.00004843,0.00001531,0.00008085,-0.00026767,-0.00008812,0.00071 371,-0.00041939,0.00020351,0.00009742,0.00023006,-0.00028230,-0.000010 22,0.00007045,0.00005369,-0.00005603,0.00000918,0.00000315,-0.00000101 ,0.00003024,-0.00000880,0.00000249,0.00013788,0.00002679,0.00002318,0. 00000137,0.00000708,0.00003225,-0.00000749,-0.00001303,0.00002633,-0.0 0003766,-0.00003204,-0.00003026,-0.00000982,-0.00005142,-0.00099364,-0 .00041143,-0.00070913,0.06829680,0.18354837,-0.00032357,-0.00006077,-0 .00035137,0.00011016,0.00014209,-0.00004236,-0.00000534,0.00018512,0.0 0049087,-0.00078870,0.01328787,-0.00276036,0.03426143,0.06873482,-0.07 638928,-0.00728965,-0.00931073,0.00590166,-0.00008673,-0.00012188,-0.0 0001144,-0.00000206,0.00002476,0.00003176,0.01281208,0.01289570,-0.015 57275,-0.00053234,-0.00054790,0.00056576,-0.00002652,0.00000599,-0.000 07128,-0.00011099,0.00006772,-0.00010357,-0.00045584,-0.00013687,0.000 16720,-0.00002650,-0.00022483,0.00003000,0.00000423,-0.00001167,-0.000 02546,-0.00002214,0.00000013,-0.00000615,0.00001697,-0.00000178,0.0000 0792,0.00004132,0.00000994,0.00012478,0.00000212,-0.00000324,0.0000049 8,0.00001163,-0.00001414,0.00000569,-0.00002155,-0.00003100,0.00001552 ,0.00004400,-0.00006988,-0.00004570,-0.00114377,-0.00050775,-0.0007797 9,-0.03665067,-0.08426791,0.08876336,0.00014957,0.00006611,-0.00002964 ,-0.00009920,0.00000248,-0.00006467,0.00022178,-0.00013966,-0.00029841 ,0.00013561,-0.00057432,0.00112225,0.00013561,-0.00013385,-0.00029209, 0.00002443,0.00011901,-0.00009375,-0.00011689,-0.00009807,-0.00002791, -0.00000599,-0.00001202,-0.00003423,0.00003504,0.00000946,0.00001014,- 0.00007770,-0.00001841,0.00003244,-0.02705663,0.01148378,-0.01829946,- 0.07451119,0.01458932,-0.07198851,0.00648271,-0.00197790,0.00980676,-0 .00072894,-0.00135690,0.00079803,-0.00005373,-0.00002683,-0.00003007,- 0.00009663,0.00002410,-0.00009392,-0.00076386,0.00005289,-0.00020746,- 0.00016325,-0.00251490,-0.00806165,-0.00002203,0.00001420,-0.00000392, 0.00004888,0.00018894,0.00008205,-0.00000384,-0.00004117,0.00003308,-0 .00001638,-0.00000618,-0.00001289,-0.00000246,-0.00001160,0.00000071,- 0.00020345,0.00015092,0.00015955,0.09929985,0.00010394,0.00001892,-0.0 0002911,-0.00006216,0.00012468,-0.00006193,0.00036244,-0.00068982,-0.0 0021062,0.00104893,0.00004424,-0.00002458,-0.00006936,-0.00006933,-0.0 0001189,0.00006219,-0.00005858,0.00005622,-0.00012370,0.00000082,-0.00 003912,-0.00000981,-0.00001545,-0.00000723,0.00002106,0.00001985,-0.00 000485,0.00000779,0.00003113,-0.00001231,0.01338660,-0.00154080,0.0089 6242,0.01468383,-0.03724729,0.02401602,-0.00049898,-0.00542665,0.02339 156,-0.00081868,-0.00139317,0.00090357,-0.00010318,0.00007136,-0.00005 099,0.00008038,-0.00020346,0.00006135,-0.00016196,0.00053336,0.0001127 3,-0.00870519,0.00007924,-0.01752563,0.00001204,-0.00000746,0.00002169 ,0.00025192,-0.00044221,-0.00013714,-0.00007491,-0.00006351,0.00005372 ,-0.00001446,0.00000746,-0.00001669,-0.00001638,0.00000071,-0.00000392 ,0.00015331,0.00008199,-0.00006403,-0.02067988,0.04670067,0.00002141,- 0.00000082,-0.00013435,0.00017231,0.00000776,-0.00000143,-0.00039577,0 .00022208,0.00054748,-0.00042592,-0.00008466,-0.00027501,-0.00002009,0 .00001874,0.00004717,-0.00000541,0.00006204,-0.00006429,-0.00007109,-0 .00003467,0.00007662,0.00000250,0.00003202,0.00002010,0.00001368,-0.00 000179,-0.00001615,-0.00001567,-0.00001535,0.00003718,-0.00621005,0.00 294535,0.00234574,-0.07416536,0.02508547,-0.16395450,0.00142592,0.0155 4110,-0.02879097,0.00051243,0.00109178,-0.00071228,0.00002531,-0.00019 297,-0.00003380,0.00011405,0.00015412,-0.00016411,0.00035126,-0.000202 15,0.00073981,-0.00921943,-0.00549359,-0.01502413,-0.00000097,0.000013 70,-0.00002632,0.00005096,-0.00006374,0.00011121,-0.00001754,0.0000026 1,0.00004526,-0.00001053,0.00000414,0.00000886,0.00001596,-0.00001829, -0.00000002,0.00024800,-0.00009951,-0.00002664,0.08716350,-0.03902211, 0.20532081,0.00002649,0.00002814,0.00005296,0.00002880,-0.00001626,-0. 00000093,-0.00004186,0.00007742,-0.00011590,0.00009445,0.00015428,-0.0 0004594,0.00000141,-0.00005567,0.00001972,0.00002733,-0.00003745,0.000 02208,0.00000420,0.00000218,-0.00001534,-0.00000637,-0.00002349,0.0000 0115,-0.00001034,0.00002053,0.00001267,-0.00000417,0.00000929,-0.00000 640,-0.09968648,-0.01735202,-0.08294792,-0.03221840,0.00519776,-0.0179 6389,-0.00070510,-0.00014930,0.00001790,-0.00018277,-0.00018225,0.0000 9538,-0.00042084,-0.00050200,0.00008834,-0.00189869,-0.00934150,-0.007 44122,0.00540807,0.00042800,0.00227618,-0.00012004,0.00045796,-0.00029 295,0.00010323,-0.00016369,0.00007040,0.00015980,-0.00035999,-0.000260 07,0.00000151,-0.00001577,-0.00001365,-0.00000785,-0.00001285,-0.00000 425,-0.00001982,0.00000830,-0.00000055,0.00001407,0.00001295,-0.000007 33,-0.00254068,0.00123435,0.00042778,0.13155063,0.00001873,0.00002152, 0.00004405,0.00000921,-0.00003602,0.00000514,-0.00007634,0.00007515,-0 .00010150,0.00007310,0.00006515,-0.00000162,-0.00000348,-0.00006608,-0 .00000238,0.00001374,-0.00002202,0.00001545,0.00000315,-0.00000241,-0. 00001196,-0.00000262,-0.00001498,-0.00000519,0.00000007,0.00001948,0.0 0000942,-0.00000416,0.00000567,-0.00000412,-0.01729727,-0.03765311,-0. 02063484,0.00977648,0.00219621,0.00537197,-0.00020376,-0.00020637,0.00 006660,-0.00027916,-0.00002949,0.00020943,-0.00047244,-0.00042681,0.00 015161,-0.01700883,-0.01833413,-0.02402756,0.00338737,0.00358020,0.008 52123,0.00092452,-0.00002683,0.00028545,-0.00006444,-0.00048602,0.0001 5999,-0.00030336,-0.00319374,-0.00065007,0.00001535,-0.00000746,-0.000 01488,-0.00000266,-0.00001000,-0.00000286,-0.00001280,0.00000830,-0.00 000309,0.00000971,0.00001961,0.00000752,0.00119755,-0.00028469,-0.0001 6370,0.02043571,0.05510474,0.00001326,-0.00000340,-0.00003746,0.000025 43,0.00006046,-0.00001946,0.00007262,-0.00006944,0.00007916,-0.0000758 0,-0.00007501,-0.00010685,0.00005975,0.00006035,-0.00004500,0.00001649 ,0.00000272,-0.00001836,-0.00002312,-0.00000818,0.00000259,-0.00000367 ,0.00000905,0.00001257,0.00000209,-0.00000105,0.00001608,-0.00000451,0 .00000260,0.00000661,-0.08478773,-0.02145094,-0.14217269,-0.00521529,0 .00165033,0.00327227,0.00009058,-0.00027063,0.00029811,0.00005517,0.00 008106,-0.00022370,-0.00004340,0.00020601,0.00014651,-0.00725131,-0.01 234633,-0.00626396,-0.00935868,0.00156578,-0.02409130,0.00013137,0.000 19330,0.00065219,0.00004769,0.00020486,0.00010134,-0.00021554,-0.00060 646,-0.00000122,-0.00003037,-0.00000411,0.00000982,-0.00000462,0.00000 713,0.00000047,0.00000229,-0.00000629,0.00000878,-0.00003662,0.0000143 3,0.00002386,0.00039536,-0.00031498,-0.00006060,0.10586194,0.03146762, 0.16859999,0.00002660,0.00001710,0.00001691,0.00004144,-0.00002875,-0. 00002243,-0.00001941,0.00005922,-0.00007374,0.00002401,0.00005753,-0.0 0000082,0.00001348,-0.00004007,-0.00000794,0.00001999,-0.00001517,0.00 000570,-0.00001253,0.00000144,-0.00000287,-0.00001109,-0.00001391,0.00 000124,-0.00000632,0.00001092,0.00001098,-0.00000755,0.00000424,-0.000 00290,-0.00098964,0.00947671,0.00250632,0.00022031,-0.00037423,-0.0000 6599,0.00009919,-0.00012366,-0.00001572,-0.00029898,-0.00050058,0.0008 4903,-0.01584958,-0.00067022,0.01518553,-0.17504697,0.06020207,0.04157 939,0.00036619,0.00012635,-0.00022253,0.00006202,0.00003463,0.00001954 ,0.00063762,0.00015303,0.00010015,-0.02188803,0.00631083,-0.00299663,- 0.00003254,-0.00000074,0.00001019,-0.00000967,-0.00000658,-0.00000184, -0.00001258,0.00000362,0.00000076,-0.00000297,0.00000886,0.00000630,-0 .00003297,0.00002197,-0.00001240,0.00040471,-0.00014328,0.00019003,0.2 1274481,-0.00001919,-0.00002265,-0.00003853,-0.00000715,0.00002701,-0. 00001219,0.00011152,-0.00010638,0.00013075,-0.00002620,-0.00009291,-0. 00003929,0.00001469,0.00005878,-0.00001386,-0.00000463,0.00000905,-0.0 0000762,-0.00000016,0.00000283,0.00000557,-0.00000085,0.00002012,0.000 00803,0.00000308,-0.00000984,-0.00000374,0.00000408,-0.00000039,0.0000 0248,0.02328358,-0.02589573,-0.00929740,-0.00010285,-0.00320223,-0.000 69478,-0.00022372,0.00006821,0.00006753,-0.00042925,-0.00069577,0.0012 8391,-0.00863391,0.00467688,0.00462678,0.05932177,-0.05957883,-0.01773 096,0.00038391,-0.00078829,0.00012372,0.00049938,-0.00021923,-0.000092 67,-0.00023305,0.00051534,0.00007217,0.00067356,0.00377094,0.00057761, -0.00001606,0.00002295,0.00001511,0.00000243,0.00001233,0.00000178,0.0 0000998,-0.00000524,0.00000356,-0.00001377,0.00000048,-0.00000099,-0.0 0004494,0.00002104,-0.00005332,0.00021185,-0.00032129,-0.00043663,-0.0 7420720,0.08151343,-0.00000971,-0.00000713,-0.00001584,-0.00000584,-0. 00001093,0.00000665,-0.00008717,0.00003943,-0.00002816,-0.00010072,-0. 00003631,0.00003577,-0.00000977,-0.00000167,0.00000268,-0.00000872,0.0 0001006,-0.00000770,0.00000264,0.00000122,0.00001105,0.00000099,0.0000 0531,0.00000180,0.00000224,-0.00000254,-0.00000109,0.00000110,-0.00000 247,0.00000295,0.00571304,-0.00801330,0.00068164,-0.00008004,-0.000461 70,0.00010785,-0.00007596,0.00008280,0.00006770,0.00108153,0.00138342, -0.00206517,0.02602454,-0.00089217,-0.01537511,0.03891841,-0.01699624, -0.04537942,-0.00010940,0.00033860,0.00032289,0.00006085,-0.00004286,0 .00000126,0.00065087,-0.00003952,-0.00069545,-0.01521293,0.00421388,0. 00302421,0.00001388,0.00001026,0.00000361,0.00000137,0.00000258,0.0000 0448,0.00000398,-0.00000156,0.00000046,0.00000464,-0.00000467,0.000001 13,-0.00000991,-0.00000660,0.00004670,0.00013027,-0.00058836,-0.000176 23,-0.05749698,0.02101106,0.05983066,0.00003718,-0.00002423,-0.0000761 5,0.00029835,-0.00000354,0.00020515,-0.00124518,0.00050011,-0.00011333 ,-0.00152399,-0.00084812,-0.00025404,0.00004778,0.00003277,0.00012485, 0.00002161,-0.00002836,-0.00002041,-0.00001536,0.00001865,-0.00001283, -0.00006139,0.00003016,0.00001388,-0.00001818,0.00000892,0.00000641,0. 00000213,0.00000885,-0.00000775,-0.00025613,-0.00045420,0.00084700,-0. 00001620,-0.00003654,0.00000911,-0.00036218,-0.00087887,0.00101495,0.0 0483445,0.01958766,0.00741559,-0.05030231,-0.05122902,-0.01301764,-0.0 0320062,-0.01360846,0.00378918,0.00000374,-0.00018107,-0.00001180,-0.0 0000864,-0.00000706,0.00001546,-0.00899009,-0.01573568,-0.01093186,0.0 0060878,0.00013350,-0.00016166,-0.00016088,0.00001454,-0.00011772,-0.0 0001514,0.00000432,0.00000019,0.00000135,-0.00000723,0.00001436,0.0000 0325,0.00001513,0.00000413,0.00002341,0.00002364,0.00001163,0.00003817 ,0.00002095,0.00003812,-0.00037224,-0.00037398,0.00035036,0.06098054,- 0.00004989,-0.00010520,-0.00014543,-0.00023952,0.00016059,0.00002862,0 .00090376,-0.00097955,0.00059853,0.00124041,0.00042980,-0.00020371,-0. 00004022,0.00016787,-0.00020643,-0.00002308,0.00005055,0.00000148,0.00 000322,0.00001161,0.00002734,-0.00001919,0.00008535,0.00000352,0.00003 427,-0.00004506,-0.00002102,0.00001167,-0.00000842,0.00000739,-0.00052 620,-0.00063595,0.00118293,-0.00003150,0.00022803,0.00002889,-0.000991 72,0.00134752,-0.00068948,0.00820506,-0.02846663,-0.01480088,-0.053744 81,-0.17780178,-0.04044443,-0.01229626,-0.02255630,0.00863118,-0.00003 831,-0.00026694,0.00000418,-0.00000206,-0.00001996,-0.00001722,-0.0052 0682,-0.00103669,-0.00425452,0.00012691,-0.00010744,0.00047951,0.00014 422,0.00008533,0.00008523,0.00000844,0.00004152,0.00000363,0.00003364, -0.00001328,0.00000502,-0.00003942,0.00000022,-0.00000773,0.00000785,- 0.00003171,0.00001290,-0.00000897,0.00006125,0.00001205,-0.00043461,0. 00000270,0.00025673,0.06270343,0.22918404,0.00003639,-0.00000781,-0.00 002480,-0.00001523,0.00002885,-0.00002157,0.00058158,-0.00032923,0.000 00444,0.00080765,0.00054417,0.00008577,-0.00004174,-0.00005392,-0.0000 9644,0.00001614,-0.00000086,0.00002096,-0.00001433,0.00001980,0.000000 38,-0.00001183,-0.00002613,0.00000467,0.00001027,0.00000172,0.00000886 ,-0.00000689,-0.00000302,-0.00000410,0.00099213,0.00149390,-0.00196078 ,-0.00002909,-0.00006918,-0.00003658,0.00006767,0.00040418,-0.00062437 ,0.00179728,-0.01777151,-0.00394047,-0.01479530,-0.04324393,-0.0449804 7,0.00939944,0.02076653,-0.00035058,0.00001814,0.00045525,0.00010065,0 .00001005,-0.00000412,-0.00000748,-0.01062326,-0.01292980,-0.00533581, 0.00021812,0.00098804,-0.00008219,-0.00006630,-0.00001184,0.00004231,- 0.00001164,-0.00000015,0.00000122,-0.00001059,0.00000332,-0.00000133,0 .00000247,0.00000529,0.00000494,0.00002427,0.00001720,0.00002224,-0.00 003415,-0.00013687,-0.00005823,0.00029732,0.00039533,-0.00020128,0.010 80681,0.04982497,0.05756733,-0.00016294,0.00006784,-0.00011971,0.00183 957,-0.00066501,0.00041318,-0.01680052,0.00709445,-0.00302431,-0.01306 626,-0.00243535,0.00136026,0.00065568,0.00027514,0.00137967,-0.0000321 5,-0.00007050,-0.00025272,-0.00003460,-0.00000279,0.00004191,-0.000050 47,0.00015938,0.00018794,-0.00017476,0.00005314,-0.00002778,0.00004829 ,0.00003686,0.00001751,0.00002488,-0.00004748,-0.00012936,0.00007212,0 .00113866,0.00170459,0.01705121,-0.00960884,-0.00421991,-0.02807923,-0 .00256613,0.03561125,-0.01131104,0.00199757,0.02433525,-0.00116684,0.0 0112334,0.00101106,0.00000227,0.00001399,-0.00000555,0.00025045,0.0001 9277,-0.00019640,-0.00045316,0.00005819,0.00075947,-0.00003240,0.00000 354,-0.00006371,-0.00024257,-0.00001318,-0.00024841,0.00000499,0.00003 167,0.00003180,0.00007978,-0.00005875,0.00005022,0.00006187,-0.0000280 1,0.00003037,-0.00016877,-0.00018350,0.00015253,0.00000223,-0.00000843 ,0.00004933,-0.00006520,-0.00018227,0.00024407,-0.00030299,0.00021449, 0.00052140,0.05428917,-0.00010209,0.00000673,-0.00012572,0.00137112,-0 .00037247,0.00023326,-0.00397066,0.00467920,0.00095434,-0.00663313,-0. 00682785,0.00418562,0.00033675,0.00037450,0.00074804,-0.00000507,-0.00 004063,-0.00017241,-0.00003754,-0.00001515,0.00001909,-0.00002308,0.00 015448,0.00012918,-0.00009101,0.00001746,-0.00000014,0.00003754,0.0000 3665,0.00001803,0.00005967,-0.00001137,-0.00005885,0.00115379,-0.00100 081,0.00164779,0.00786810,-0.02657773,0.02783642,-0.01037711,-0.044881 34,0.05316286,0.00719663,0.00525831,-0.00910565,0.00143193,-0.00077582 ,-0.00065971,0.00001302,-0.00002209,-0.00000120,0.00007014,0.00003754, 0.00004957,0.00028550,0.00025836,-0.00029254,0.00001769,-0.00001380,0. 00007553,-0.00019029,0.00001263,-0.00017064,0.00000615,0.00004377,0.00 001909,0.00005875,-0.00004715,0.00005195,0.00000136,0.00001886,0.00003 319,-0.00023572,-0.00026819,0.00021486,-0.00002512,-0.00000735,0.00002 150,0.00008852,0.00018561,-0.00024916,0.00022492,0.00014485,-0.0002901 8,0.00220147,0.06882314,0.00008736,0.00032462,0.00044379,0.00141394,-0 .00112235,0.00022381,-0.01528185,0.00718457,-0.00428425,-0.00752994,-0 .00153752,0.00211771,0.00014957,-0.00041820,0.00134780,0.00008909,-0.0 0019359,-0.00004633,0.00005946,-0.00001581,-0.00005577,0.00000026,-0.0 0012714,0.00005244,-0.00017414,0.00018601,0.00008951,-0.00001111,0.000 03318,-0.00001566,-0.00012322,-0.00013607,-0.00000204,-0.00024966,0.00 075611,0.00123174,0.00965859,0.00733899,-0.01348891,0.05127590,0.06616 065,-0.19045119,0.01776448,0.00013549,-0.01859312,0.00103834,-0.000804 14,-0.00027207,-0.00002780,0.00001885,0.00000219,0.00015906,0.00020226 ,-0.00010732,0.00051722,-0.00010691,0.00020963,0.00007416,-0.00002732, 0.00005580,0.00003694,-0.00017291,-0.00028373,-0.00001579,-0.00012192, 0.00002224,-0.00008186,0.00004002,0.00000523,0.00020218,-0.00003761,0. 00004686,-0.00010832,-0.00005817,0.00005770,0.00000195,-0.00002563,0.0 0008595,0.00010213,0.00015423,-0.00020164,0.00018251,-0.00024680,-0.00 020698,-0.05862668,-0.07749084,0.22166357,-0.00040957,0.00042956,0.000 33886,0.00587702,-0.00389779,0.00150504,-0.09668312,-0.00880053,0.0865 2646,-0.01483770,-0.02611251,0.01278498,-0.00045320,0.00067551,0.00107 535,-0.00021274,0.00005059,-0.00010081,0.00002991,-0.00008951,0.000068 88,0.00039617,-0.00002915,-0.00064593,-0.00005301,0.00022460,-0.000099 52,0.00003308,0.00007266,0.00003180,-0.00000520,-0.00002181,0.00000728 ,-0.00093994,-0.00045780,-0.00075316,0.00914366,-0.00666519,0.00466450 ,0.00407788,0.00639128,-0.00053783,0.00050548,0.00000994,-0.00007189,0 .00005113,-0.00002794,-0.00000244,-0.00000651,-0.00000117,0.00000500,- 0.00004057,-0.00010584,0.00013091,-0.00000354,-0.00004624,-0.00002741, -0.00002728,-0.00001010,0.00001086,-0.00003428,-0.00003113,-0.00010146 ,0.00004543,0.00000607,0.00000769,-0.00012254,0.00015341,-0.00017158,0 .00002026,-0.00002433,-0.00000977,0.00010715,0.00006708,-0.00013860,-0 .00000178,-0.00000194,-0.00000130,-0.00000211,-0.00000136,0.00000181,- 0.00004963,0.00005525,0.00005332,-0.00223738,-0.00073110,-0.00058124,0 .09583850,0.00020101,-0.00066516,-0.00023389,0.00372087,0.00434492,-0. 01370514,-0.01787089,-0.04811888,0.03201041,-0.01553739,-0.00470709,0. 01995190,-0.00002364,-0.00093691,-0.00043367,0.00002241,-0.00001588,0. 00029974,0.00002916,0.00004676,0.00000188,0.00032786,0.00013014,-0.000 72666,0.00008182,-0.00026453,0.00006769,-0.00004017,-0.00009245,-0.000 02922,-0.00000035,-0.00001177,-0.00004085,-0.00016324,0.00016423,0.000 15058,-0.00714624,0.00092423,-0.00121524,-0.00329480,-0.00412227,0.000 90977,-0.00018689,-0.00023080,0.00016347,-0.00001739,-0.00001745,-0.00 003581,-0.00002243,0.00001140,0.00001030,0.00000410,0.00002185,-0.0000 2318,-0.00000332,0.00009497,-0.00004770,0.00003530,0.00002038,0.000027 37,-0.00037973,-0.00058746,-0.00145128,0.00000172,-0.00000614,-0.00003 944,0.00014242,0.00000569,0.00005178,-0.00001205,-0.00003478,-0.000011 33,-0.00003359,0.00000724,0.00003884,-0.00003170,-0.00002738,0.0000349 6,-0.00001759,0.00003114,0.00000173,0.00008790,0.00007308,-0.00006894, 0.00120659,0.00081062,0.00010812,0.03891917,0.05315134,-0.00012202,-0. 00022955,-0.00063915,0.01110821,-0.00484837,-0.03347460,0.08367387,0.0 3628761,-0.15270146,0.00326515,0.00261175,-0.00418172,0.00026747,0.001 24163,-0.00009742,0.00015360,-0.00002548,-0.00021409,-0.00011039,-0.00 007905,-0.00000592,0.00010913,-0.00012489,0.00002287,-0.00008073,0.000 02526,0.00013119,0.00006581,0.00011366,0.00005885,-0.00007851,-0.00009 360,0.00016595,-0.00027642,-0.00031036,-0.00014682,0.00492224,-0.00095 709,0.00093385,0.00313455,0.00322184,-0.00094605,0.00004633,0.00046453 ,-0.00031384,0.00001615,0.00004913,0.00008077,0.00002303,0.00000281,-0 .00002630,0.00003290,0.00002348,0.00006439,0.00001960,-0.00014117,0.00 011775,-0.00007569,-0.00004035,-0.00007166,-0.00091198,-0.00081814,-0. 00184569,-0.00003274,0.00012502,-0.00000608,-0.00010799,0.00000133,0.0 0009530,-0.00010162,0.00020028,-0.00000042,0.00002855,0.00000425,-0.00 014227,0.00007231,0.00005903,-0.00004218,0.00004107,-0.00005738,-0.000 00691,-0.00012523,-0.00015653,0.00007045,-0.00098857,-0.00078298,0.000 35403,-0.10396855,-0.03576631,0.19276584||0.00000013,-0.00000213,0.000 00019,-0.00000074,-0.00000224,-0.00000111,0.00000613,-0.00000058,0.000 00522,-0.00002217,-0.00000348,-0.00000873,0.00000258,0.00000324,0.0000 0220,-0.00000148,0.00000236,-0.00000094,-0.00000008,-0.00000019,-0.000 00038,-0.00000006,0.00000021,-0.00000011,0.00000074,-0.00000070,0.0000 0078,0.00000052,-0.00000012,-0.00000054,0.00000171,0.00000022,-0.00000 185,-0.00000114,-0.00000071,-0.00000140,0.00001751,0.00001331,0.000005 00,-0.00000057,-0.00000878,-0.00000638,0.00000017,-0.00000219,0.000002 46,-0.00000169,-0.00000011,0.00000107,0.00000069,-0.00000003,0.0000001 8,-0.00000108,-0.00000032,0.00000098,-0.00000058,-0.00000026,0.0000003 0,-0.00000022,0.00000008,0.00000035,-0.00000087,-0.00000038,0.00000043 ,-0.00000002,-0.00000032,0.00000039,-0.00000083,0.00000083,-0.00000004 ,-0.00000008,0.00000053,0.00000060,-0.00000038,0.00000067,0.00000028,- 0.00000005,0.00000003,0.00000065,-0.00000021,-0.00000023,-0.00000030,0 .00000096,0.00000057,-0.00000055,0.00000385,0.00000109,0.00000174,-0.0 0000272,-0.00000037,-0.00000047|||@ ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 15:40:14 2018.