Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3520. 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 23-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\DIene TS O pt PM6 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.20663 -1.03958 -0.86679 C 1.09812 -0.84399 -0.91731 C 0.53467 0.40522 -0.61807 C -0.8313 0.34563 -0.89136 H -1.78652 -1.48362 -1.66171 H 0.8327 -1.42036 -1.79874 C 1.27944 1.51515 0.04898 H 1.27792 2.41044 -0.60448 H 0.74544 1.81363 0.97444 C 2.72356 1.10499 0.38418 H 3.1473 1.79515 1.13535 H 3.35701 1.20085 -0.51864 C 2.77923 -0.34085 0.89988 H 3.80666 -0.59338 1.21745 H 2.14198 -0.43666 1.80003 C 2.30392 -1.33191 -0.17691 H 3.12709 -1.52531 -0.89636 H 2.07661 -2.31289 0.2893 C -1.49721 -1.48138 0.53097 H -1.75853 -2.54924 0.60133 H -0.65451 -1.30954 1.22505 C -2.71614 -0.58863 0.93948 H -3.60667 -0.93696 0.38385 H -2.92932 -0.75177 2.01043 C -2.52661 0.92638 0.68764 H -1.84142 1.33222 1.45576 H -3.4948 1.4391 0.82281 C -1.95293 1.29673 -0.7196 H -1.64117 2.35368 -0.74526 H -2.72847 1.16812 -1.49711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4354 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0795 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.4944 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4027 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0861 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4967 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3943 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.4938 calculate D2E/DX2 analytically ! ! R9 R(4,28) 1.4806 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.1084 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.1094 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.5382 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.1046 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.107 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.5361 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.1046 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.107 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.5387 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.1102 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.1097 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.1016 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.1052 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.5651 calculate D2E/DX2 analytically ! ! R24 R(22,23) 1.1059 calculate D2E/DX2 analytically ! ! R25 R(22,24) 1.1041 calculate D2E/DX2 analytically ! ! R26 R(22,25) 1.5475 calculate D2E/DX2 analytically ! ! R27 R(25,26) 1.1064 calculate D2E/DX2 analytically ! ! R28 R(25,27) 1.1039 calculate D2E/DX2 analytically ! ! R29 R(25,28) 1.5642 calculate D2E/DX2 analytically ! ! R30 R(28,29) 1.1023 calculate D2E/DX2 analytically ! ! R31 R(28,30) 1.1057 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 121.6561 calculate D2E/DX2 analytically ! ! A2 A(4,1,19) 110.6189 calculate D2E/DX2 analytically ! ! A3 A(5,1,19) 117.5603 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 123.2019 calculate D2E/DX2 analytically ! ! A5 A(3,2,16) 120.5573 calculate D2E/DX2 analytically ! ! A6 A(6,2,16) 115.1725 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.2795 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 123.8276 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 127.423 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 107.1008 calculate D2E/DX2 analytically ! ! A11 A(1,4,28) 114.8259 calculate D2E/DX2 analytically ! ! A12 A(3,4,28) 133.786 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 109.6464 calculate D2E/DX2 analytically ! ! A14 A(3,7,9) 109.4163 calculate D2E/DX2 analytically ! ! A15 A(3,7,10) 111.5463 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 105.8922 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 110.1902 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 109.9899 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 109.9832 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 109.6574 calculate D2E/DX2 analytically ! ! A21 A(7,10,13) 110.9879 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 106.319 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 110.2366 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 109.5457 calculate D2E/DX2 analytically ! ! A25 A(10,13,14) 110.2066 calculate D2E/DX2 analytically ! ! A26 A(10,13,15) 109.4868 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 111.1077 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 106.3711 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 109.9529 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 109.6002 calculate D2E/DX2 analytically ! ! A31 A(2,16,13) 112.648 calculate D2E/DX2 analytically ! ! A32 A(2,16,17) 109.4836 calculate D2E/DX2 analytically ! ! A33 A(2,16,18) 109.3287 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 109.6729 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 109.796 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 105.6729 calculate D2E/DX2 analytically ! ! A37 A(1,19,20) 113.1057 calculate D2E/DX2 analytically ! ! A38 A(1,19,21) 113.1516 calculate D2E/DX2 analytically ! ! A39 A(1,19,22) 103.1159 calculate D2E/DX2 analytically ! ! A40 A(20,19,21) 106.9473 calculate D2E/DX2 analytically ! ! A41 A(20,19,22) 110.5792 calculate D2E/DX2 analytically ! ! A42 A(21,19,22) 109.9519 calculate D2E/DX2 analytically ! ! A43 A(19,22,23) 108.4413 calculate D2E/DX2 analytically ! ! A44 A(19,22,24) 108.618 calculate D2E/DX2 analytically ! ! A45 A(19,22,25) 114.8705 calculate D2E/DX2 analytically ! ! A46 A(23,22,24) 106.5781 calculate D2E/DX2 analytically ! ! A47 A(23,22,25) 108.979 calculate D2E/DX2 analytically ! ! A48 A(24,22,25) 109.0364 calculate D2E/DX2 analytically ! ! A49 A(22,25,26) 108.7828 calculate D2E/DX2 analytically ! ! A50 A(22,25,27) 109.11 calculate D2E/DX2 analytically ! ! A51 A(22,25,28) 115.0337 calculate D2E/DX2 analytically ! ! A52 A(26,25,27) 106.7246 calculate D2E/DX2 analytically ! ! A53 A(26,25,28) 108.0955 calculate D2E/DX2 analytically ! ! A54 A(27,25,28) 108.7765 calculate D2E/DX2 analytically ! ! A55 A(4,28,25) 103.3037 calculate D2E/DX2 analytically ! ! A56 A(4,28,29) 113.5159 calculate D2E/DX2 analytically ! ! A57 A(4,28,30) 112.0284 calculate D2E/DX2 analytically ! ! A58 A(25,28,29) 110.5922 calculate D2E/DX2 analytically ! ! A59 A(25,28,30) 110.3559 calculate D2E/DX2 analytically ! ! A60 A(29,28,30) 107.0713 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -131.0076 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,28) 68.9383 calculate D2E/DX2 analytically ! ! D3 D(19,1,4,3) 84.6282 calculate D2E/DX2 analytically ! ! D4 D(19,1,4,28) -75.426 calculate D2E/DX2 analytically ! ! D5 D(4,1,19,20) -178.1375 calculate D2E/DX2 analytically ! ! D6 D(4,1,19,21) -56.3273 calculate D2E/DX2 analytically ! ! D7 D(4,1,19,22) 62.4033 calculate D2E/DX2 analytically ! ! D8 D(5,1,19,20) 35.8784 calculate D2E/DX2 analytically ! ! D9 D(5,1,19,21) 157.6887 calculate D2E/DX2 analytically ! ! D10 D(5,1,19,22) -83.5808 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) 41.7337 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,7) -145.6224 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,4) -150.6636 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,7) 21.9804 calculate D2E/DX2 analytically ! ! D15 D(3,2,16,13) 1.0236 calculate D2E/DX2 analytically ! ! D16 D(3,2,16,17) -121.2902 calculate D2E/DX2 analytically ! ! D17 D(3,2,16,18) 123.3838 calculate D2E/DX2 analytically ! ! D18 D(6,2,16,13) 169.5749 calculate D2E/DX2 analytically ! ! D19 D(6,2,16,17) 47.2611 calculate D2E/DX2 analytically ! ! D20 D(6,2,16,18) -68.0649 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,1) 21.7402 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,28) 176.345 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) -150.5632 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,28) 4.0415 calculate D2E/DX2 analytically ! ! D25 D(2,3,7,8) 121.344 calculate D2E/DX2 analytically ! ! D26 D(2,3,7,9) -122.9266 calculate D2E/DX2 analytically ! ! D27 D(2,3,7,10) -0.9972 calculate D2E/DX2 analytically ! ! D28 D(4,3,7,8) -67.4616 calculate D2E/DX2 analytically ! ! D29 D(4,3,7,9) 48.2677 calculate D2E/DX2 analytically ! ! D30 D(4,3,7,10) 170.1971 calculate D2E/DX2 analytically ! ! D31 D(1,4,28,25) 60.3886 calculate D2E/DX2 analytically ! ! D32 D(1,4,28,29) -179.8071 calculate D2E/DX2 analytically ! ! D33 D(1,4,28,30) -58.3794 calculate D2E/DX2 analytically ! ! D34 D(3,4,28,25) -92.7626 calculate D2E/DX2 analytically ! ! D35 D(3,4,28,29) 27.0417 calculate D2E/DX2 analytically ! ! D36 D(3,4,28,30) 148.4694 calculate D2E/DX2 analytically ! ! D37 D(3,7,10,11) -162.4947 calculate D2E/DX2 analytically ! ! D38 D(3,7,10,12) 80.9292 calculate D2E/DX2 analytically ! ! D39 D(3,7,10,13) -40.2383 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,11) 75.4771 calculate D2E/DX2 analytically ! ! D41 D(8,7,10,12) -41.0989 calculate D2E/DX2 analytically ! ! D42 D(8,7,10,13) -162.2664 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,11) -40.8971 calculate D2E/DX2 analytically ! ! D44 D(9,7,10,12) -157.4731 calculate D2E/DX2 analytically ! ! D45 D(9,7,10,13) 81.3594 calculate D2E/DX2 analytically ! ! D46 D(7,10,13,14) -175.1883 calculate D2E/DX2 analytically ! ! D47 D(7,10,13,15) -58.5193 calculate D2E/DX2 analytically ! ! D48 D(7,10,13,16) 62.6806 calculate D2E/DX2 analytically ! ! D49 D(11,10,13,14) -53.0792 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,15) 63.5897 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,16) -175.2103 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,14) 63.5786 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,15) -179.7525 calculate D2E/DX2 analytically ! ! D54 D(12,10,13,16) -58.5526 calculate D2E/DX2 analytically ! ! D55 D(10,13,16,2) -41.904 calculate D2E/DX2 analytically ! ! D56 D(10,13,16,17) 80.3032 calculate D2E/DX2 analytically ! ! D57 D(10,13,16,18) -164.0008 calculate D2E/DX2 analytically ! ! D58 D(14,13,16,2) -164.1823 calculate D2E/DX2 analytically ! ! D59 D(14,13,16,17) -41.9752 calculate D2E/DX2 analytically ! ! D60 D(14,13,16,18) 73.7208 calculate D2E/DX2 analytically ! ! D61 D(15,13,16,2) 79.2295 calculate D2E/DX2 analytically ! ! D62 D(15,13,16,17) -158.5634 calculate D2E/DX2 analytically ! ! D63 D(15,13,16,18) -42.8673 calculate D2E/DX2 analytically ! ! D64 D(1,19,22,23) 71.5754 calculate D2E/DX2 analytically ! ! D65 D(1,19,22,24) -172.9752 calculate D2E/DX2 analytically ! ! D66 D(1,19,22,25) -50.5954 calculate D2E/DX2 analytically ! ! D67 D(20,19,22,23) -49.6152 calculate D2E/DX2 analytically ! ! D68 D(20,19,22,24) 65.8341 calculate D2E/DX2 analytically ! ! D69 D(20,19,22,25) -171.786 calculate D2E/DX2 analytically ! ! D70 D(21,19,22,23) -167.49 calculate D2E/DX2 analytically ! ! D71 D(21,19,22,24) -52.0407 calculate D2E/DX2 analytically ! ! D72 D(21,19,22,25) 70.3392 calculate D2E/DX2 analytically ! ! D73 D(19,22,25,26) -74.6555 calculate D2E/DX2 analytically ! ! D74 D(19,22,25,27) 169.2712 calculate D2E/DX2 analytically ! ! D75 D(19,22,25,28) 46.7385 calculate D2E/DX2 analytically ! ! D76 D(23,22,25,26) 163.4648 calculate D2E/DX2 analytically ! ! D77 D(23,22,25,27) 47.3915 calculate D2E/DX2 analytically ! ! D78 D(23,22,25,28) -75.1412 calculate D2E/DX2 analytically ! ! D79 D(24,22,25,26) 47.4984 calculate D2E/DX2 analytically ! ! D80 D(24,22,25,27) -68.5749 calculate D2E/DX2 analytically ! ! D81 D(24,22,25,28) 168.8923 calculate D2E/DX2 analytically ! ! D82 D(22,25,28,4) -45.8092 calculate D2E/DX2 analytically ! ! D83 D(22,25,28,29) -167.6009 calculate D2E/DX2 analytically ! ! D84 D(22,25,28,30) 74.1122 calculate D2E/DX2 analytically ! ! D85 D(26,25,28,4) 75.9576 calculate D2E/DX2 analytically ! ! D86 D(26,25,28,29) -45.8341 calculate D2E/DX2 analytically ! ! D87 D(26,25,28,30) -164.121 calculate D2E/DX2 analytically ! ! D88 D(27,25,28,4) -168.5207 calculate D2E/DX2 analytically ! ! D89 D(27,25,28,29) 69.6876 calculate D2E/DX2 analytically ! ! D90 D(27,25,28,30) -48.5993 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 180 maximum allowed number of steps= 180. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206626 -1.039579 -0.866789 2 6 0 1.098115 -0.843989 -0.917312 3 6 0 0.534668 0.405217 -0.618074 4 6 0 -0.831304 0.345630 -0.891358 5 1 0 -1.786515 -1.483622 -1.661714 6 1 0 0.832703 -1.420356 -1.798741 7 6 0 1.279436 1.515148 0.048976 8 1 0 1.277920 2.410436 -0.604475 9 1 0 0.745436 1.813630 0.974443 10 6 0 2.723560 1.104991 0.384183 11 1 0 3.147301 1.795150 1.135350 12 1 0 3.357010 1.200846 -0.518639 13 6 0 2.779231 -0.340846 0.899881 14 1 0 3.806657 -0.593377 1.217445 15 1 0 2.141980 -0.436663 1.800028 16 6 0 2.303921 -1.331911 -0.176905 17 1 0 3.127089 -1.525305 -0.896362 18 1 0 2.076607 -2.312894 0.289300 19 6 0 -1.497206 -1.481380 0.530971 20 1 0 -1.758525 -2.549242 0.601328 21 1 0 -0.654505 -1.309535 1.225051 22 6 0 -2.716144 -0.588634 0.939475 23 1 0 -3.606670 -0.936960 0.383849 24 1 0 -2.929316 -0.751771 2.010432 25 6 0 -2.526608 0.926379 0.687636 26 1 0 -1.841415 1.332223 1.455755 27 1 0 -3.494796 1.439103 0.822814 28 6 0 -1.952931 1.296732 -0.719602 29 1 0 -1.641166 2.353682 -0.745256 30 1 0 -2.728474 1.168118 -1.497108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.313577 0.000000 3 C 2.276269 1.402687 0.000000 4 C 1.435366 2.266831 1.394315 0.000000 5 H 1.079514 3.047024 3.169351 2.202735 0.000000 6 H 2.274289 1.086075 2.194428 2.590554 2.623563 7 C 3.680456 2.555801 1.493848 2.589831 4.617265 8 H 4.259622 3.274367 2.138577 2.965561 5.066775 9 H 3.916821 3.281167 2.136390 2.849973 4.922598 10 C 4.648707 2.852102 2.507080 3.852362 5.588147 11 H 5.567848 3.921433 3.439805 4.694460 6.551065 12 H 5.095830 3.072930 2.934029 4.290954 5.913446 13 C 4.415474 2.526162 2.810491 4.088490 5.358521 14 H 5.447581 3.457773 3.882297 5.180682 6.353398 15 H 4.323029 2.939304 3.023149 4.086069 5.339743 16 C 3.589615 1.496743 2.518432 3.626875 4.354233 17 H 4.360951 2.140413 3.244227 4.378276 4.973028 18 H 3.706412 2.137999 3.254079 4.113107 4.406570 19 C 1.494442 3.039652 3.001344 2.409234 2.211690 20 H 2.176934 3.657123 3.933765 3.386463 2.501537 21 H 2.180254 2.806801 2.784173 2.692585 3.105667 22 C 2.396787 4.249875 3.739181 2.788803 2.903687 23 H 2.708290 4.882281 4.467210 3.312680 2.792155 24 H 3.365842 4.979999 4.499650 3.745174 3.914876 25 C 2.832593 4.341506 3.368664 2.388419 3.446054 26 H 3.379736 4.359837 3.287229 2.739093 4.201263 27 H 3.772843 5.416214 4.402461 3.350859 4.199217 28 C 2.457028 3.732380 2.644476 1.480588 2.940347 29 H 3.423129 4.214067 2.923516 2.170137 3.947901 30 H 2.754496 4.362055 3.464508 2.154686 2.818884 6 7 8 9 10 6 H 0.000000 7 C 3.497258 0.000000 8 H 4.037259 1.108396 0.000000 9 H 4.261083 1.109386 1.769943 0.000000 10 C 3.836388 1.538209 2.184378 2.182556 0.000000 11 H 4.930084 2.178883 2.626814 2.407320 1.104594 12 H 3.857653 2.176531 2.406884 3.070035 1.107039 13 C 3.498124 2.533404 3.476575 2.963722 1.536063 14 H 4.315747 3.492570 4.328602 3.901770 2.179880 15 H 3.953858 2.760386 3.825468 2.774120 2.172452 16 C 2.191497 3.034195 3.903928 3.694443 2.535628 17 H 2.467693 3.681282 4.358289 4.507845 2.953149 18 H 2.589177 3.917543 4.873046 4.389720 3.479869 19 C 3.295415 4.113543 4.912921 4.010387 4.952346 20 H 3.707988 5.104269 5.939054 5.044174 5.787025 21 H 3.371556 3.619684 4.573797 3.431734 4.236546 22 C 4.558937 4.602559 5.227882 4.213624 5.724255 23 H 4.970453 5.477135 6.003421 5.182217 6.651419 24 H 5.395331 5.167187 5.876915 4.599821 6.168246 25 C 4.793142 3.903909 4.283271 3.402315 5.261963 26 H 5.031833 3.428148 3.890674 2.674923 4.694560 27 H 5.811738 4.837138 5.075378 4.259440 6.242754 28 C 4.038176 3.329657 3.419355 3.227717 4.808812 29 H 4.633921 3.140678 2.923030 2.990801 4.678215 30 H 4.412841 4.309774 4.288513 4.311995 5.767835 11 12 13 14 15 11 H 0.000000 12 H 1.769987 0.000000 13 C 2.180229 2.173210 0.000000 14 H 2.479224 2.536810 1.104637 0.000000 15 H 2.536426 3.087710 1.107039 1.770625 0.000000 16 C 3.494541 2.764170 1.538700 2.178958 2.176226 17 H 3.892773 2.761782 2.179550 2.408004 3.070195 18 H 4.328766 3.826038 2.180702 2.609840 2.409733 19 C 5.715975 5.644416 4.441264 5.421324 3.993196 20 H 6.574652 6.440977 5.055430 5.930958 4.594977 21 H 4.909261 5.043285 3.582546 4.518286 2.985437 22 C 6.332518 6.497040 5.501101 6.528723 4.936093 23 H 7.324295 7.340132 6.434390 7.467955 5.941619 24 H 6.646642 7.051724 5.830068 6.784339 5.085431 25 C 5.757469 6.012270 5.459197 6.534570 4.989089 26 H 5.020383 5.562294 4.945556 5.972055 4.372061 27 H 6.658971 6.985951 6.522083 7.589330 6.020522 28 C 5.449921 5.314608 5.262865 6.363766 5.110919 29 H 5.174752 5.134408 5.432022 6.497394 5.345717 30 H 6.468983 6.163732 6.193331 7.292434 6.096536 16 17 18 19 20 16 C 0.000000 17 H 1.110237 0.000000 18 H 1.109660 1.769068 0.000000 19 C 3.869366 4.839764 3.677222 0.000000 20 H 4.311729 5.211597 3.855056 1.101620 0.000000 21 H 3.273876 4.341360 3.056359 1.105180 1.773348 22 C 5.196135 6.196049 5.134809 1.565146 2.208022 23 H 5.950254 6.879578 5.848228 2.183547 2.462192 24 H 5.701559 6.762237 5.518937 2.184508 2.566559 25 C 5.401973 6.362711 5.642796 2.623264 3.560526 26 H 5.191050 6.195478 5.477079 2.981622 3.975259 27 H 6.504081 7.456047 6.738149 3.550318 4.355524 28 C 5.032402 5.813926 5.503132 3.080507 4.071138 29 H 5.428658 6.148628 6.055499 4.044401 5.085836 30 H 5.772182 6.473256 6.196572 3.556538 4.377556 21 22 23 24 25 21 H 0.000000 22 C 2.202636 0.000000 23 H 3.092202 1.105933 0.000000 24 H 2.470362 1.104086 1.771687 0.000000 25 C 2.965282 1.547453 2.175052 2.174431 0.000000 26 H 2.905317 2.172875 3.068273 2.415414 1.106438 27 H 3.972916 2.175230 2.418860 2.555412 1.103878 28 C 3.501459 2.624812 2.990290 3.550039 1.564156 29 H 4.274900 3.556841 3.995799 4.347066 2.207800 30 H 4.224957 3.003875 2.956447 4.003642 2.207327 26 27 28 29 30 26 H 0.000000 27 H 1.773614 0.000000 28 C 2.178503 2.185558 0.000000 29 H 2.434734 2.594464 1.102270 0.000000 30 H 3.087589 2.458195 1.105678 1.775692 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 -1.206626 -1.039579 -0.866789 2 6 0 1.098115 -0.843989 -0.917312 3 6 0 0.534668 0.405217 -0.618074 4 6 0 -0.831304 0.345630 -0.891358 5 1 0 -1.786515 -1.483622 -1.661714 6 1 0 0.832703 -1.420356 -1.798741 7 6 0 1.279436 1.515148 0.048976 8 1 0 1.277920 2.410436 -0.604475 9 1 0 0.745436 1.813630 0.974443 10 6 0 2.723560 1.104991 0.384183 11 1 0 3.147301 1.795150 1.135350 12 1 0 3.357010 1.200846 -0.518639 13 6 0 2.779231 -0.340846 0.899881 14 1 0 3.806657 -0.593377 1.217445 15 1 0 2.141980 -0.436663 1.800028 16 6 0 2.303921 -1.331911 -0.176905 17 1 0 3.127089 -1.525305 -0.896362 18 1 0 2.076607 -2.312894 0.289300 19 6 0 -1.497206 -1.481380 0.530971 20 1 0 -1.758525 -2.549242 0.601328 21 1 0 -0.654505 -1.309535 1.225051 22 6 0 -2.716144 -0.588634 0.939475 23 1 0 -3.606670 -0.936960 0.383849 24 1 0 -2.929316 -0.751771 2.010432 25 6 0 -2.526608 0.926379 0.687636 26 1 0 -1.841415 1.332223 1.455755 27 1 0 -3.494796 1.439103 0.822814 28 6 0 -1.952931 1.296732 -0.719602 29 1 0 -1.641166 2.353682 -0.745256 30 1 0 -2.728474 1.168118 -1.497108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7134375 0.6686171 0.5901228 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.280192456663 -1.964519928688 -1.637993657022 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 2.075136825297 -1.594908214386 -1.733468290434 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 1.010376207354 0.765748965174 -1.167990421882 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 -1.570936773183 0.653145747428 -1.684422338381 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 H5 Shell 5 S 6 bf 17 - 17 -3.376023819461 -2.803639635195 -3.140184203206 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 H6 Shell 6 S 6 bf 18 - 18 1.573580877923 -2.684084017144 -3.399127706017 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 C7 Shell 7 SP 6 bf 19 - 22 2.417783673219 2.863214639731 0.092551395060 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 H8 Shell 8 S 6 bf 23 - 23 2.414918778491 4.555063769671 -1.142292036200 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 24 - 24 1.408669894951 3.427263833628 1.841430570083 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 C10 Shell 10 SP 6 bf 25 - 28 5.146782567175 2.088130351013 0.726000822886 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 H11 Shell 11 S 6 bf 29 - 29 5.947536954557 3.392341882248 2.145500732947 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 6.343829578566 2.269270098945 -0.980085503858 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 C13 Shell 13 SP 6 bf 31 - 34 5.251985623620 -0.644105607433 1.700528810163 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 H14 Shell 14 S 6 bf 35 - 35 7.193539405146 -1.121319957268 2.300637799827 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 4.047755763195 -0.825173546069 3.401560119502 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 4.353779972788 -2.516947074437 -0.334301833562 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 41 - 41 5.909342069245 -2.882408705902 -1.693878527950 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 42 - 42 3.924218843220 -4.370736303204 0.546697938219 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 C19 Shell 19 SP 6 bf 43 - 46 -2.829309041857 -2.799402846614 1.003389942480 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 H20 Shell 20 S 6 bf 47 - 47 -3.323130301790 -4.817369594735 1.136345404012 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 48 - 48 -1.236834953367 -2.474662793503 2.315011056793 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 C22 Shell 22 SP 6 bf 49 - 52 -5.132768104537 -1.112357495568 1.775350626668 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 H23 Shell 23 S 6 bf 53 - 53 -6.815618331551 -1.770598310070 0.725369654358 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 54 - 54 -5.535604790998 -1.420641764355 3.799166056765 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 C25 Shell 25 SP 6 bf 55 - 58 -4.774597090518 1.750602176994 1.299443887089 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 H26 Shell 26 S 6 bf 59 - 59 -3.479770004039 2.517536243174 2.750978434555 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 60 - 60 -6.604207295701 2.719510043148 1.554893286280 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 C28 Shell 28 SP 6 bf 61 - 64 -3.690504700702 2.450467964283 -1.359850536701 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 H29 Shell 29 S 6 bf 65 - 65 -3.101354315418 4.447814024782 -1.408329570914 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 -5.156068564936 2.207422666868 -2.829123943377 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 416.2538098591 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) = 0.880360592329E-01 A.U. after 18 cycles NFock= 17 Conv=0.35D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.87D-03 Max=1.03D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.64D-03 Max=3.46D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.07D-04 Max=4.95D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=7.77D-05 Max=1.26D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.65D-05 Max=2.49D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.49D-06 Max=5.75D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=7.89D-07 Max=1.53D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 84 RMS=1.69D-07 Max=2.56D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 27 RMS=3.08D-08 Max=3.85D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.99D-09 Max=4.60D-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 -- -1.09785 -1.06090 -0.98081 -0.96123 -0.93616 Alpha occ. eigenvalues -- -0.88205 -0.80674 -0.77957 -0.73988 -0.73153 Alpha occ. eigenvalues -- -0.67861 -0.62405 -0.60243 -0.56714 -0.55659 Alpha occ. eigenvalues -- -0.54983 -0.52793 -0.52492 -0.50507 -0.49756 Alpha occ. eigenvalues -- -0.48204 -0.46889 -0.46436 -0.45863 -0.44871 Alpha occ. eigenvalues -- -0.43301 -0.42615 -0.41844 -0.41608 -0.40483 Alpha occ. eigenvalues -- -0.39773 -0.32961 -0.27309 Alpha virt. eigenvalues -- 0.00560 0.06463 0.15052 0.15207 0.15294 Alpha virt. eigenvalues -- 0.15717 0.16053 0.16799 0.17468 0.17883 Alpha virt. eigenvalues -- 0.18598 0.18857 0.20004 0.20784 0.21255 Alpha virt. eigenvalues -- 0.21428 0.21571 0.21893 0.22388 0.22491 Alpha virt. eigenvalues -- 0.22606 0.22712 0.23092 0.23674 0.23873 Alpha virt. eigenvalues -- 0.24055 0.24077 0.24224 0.24246 0.24336 Alpha virt. eigenvalues -- 0.24531 0.25104 0.25388 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09785 -1.06090 -0.98081 -0.96123 -0.93616 1 1 C 1S 0.30763 -0.16870 0.16801 -0.16198 -0.13209 2 1PX 0.02165 0.04549 0.10246 0.01692 0.03357 3 1PY 0.09555 -0.03651 0.08035 0.07728 0.08132 4 1PZ 0.06744 -0.05284 -0.03827 -0.07469 -0.09731 5 2 C 1S 0.26698 0.20903 0.25724 -0.20052 0.16020 6 1PX -0.04114 0.07940 -0.12629 -0.07043 0.08525 7 1PY 0.07363 0.03496 0.08796 0.09094 -0.06636 8 1PZ 0.03945 0.05794 -0.02688 -0.02574 0.01913 9 3 C 1S 0.35693 0.16204 0.34594 0.16000 -0.05740 10 1PX -0.04972 0.13360 -0.10206 -0.02451 -0.04511 11 1PY -0.05691 -0.00005 -0.11478 0.16805 -0.08462 12 1PZ 0.00306 0.03233 -0.06970 0.04260 -0.04967 13 4 C 1S 0.38150 -0.14182 0.27366 0.15712 0.11329 14 1PX 0.02220 0.11445 0.17321 -0.00557 -0.08858 15 1PY -0.05828 0.01361 -0.09797 0.14810 0.09752 16 1PZ 0.05821 -0.02256 -0.01000 0.01576 -0.01460 17 5 H 1S 0.10128 -0.06592 0.04902 -0.06932 -0.05230 18 6 H 1S 0.10273 0.05717 0.12557 -0.10040 0.07265 19 7 C 1S 0.20492 0.26730 -0.04604 0.36066 -0.29223 20 1PX -0.01219 0.06545 -0.10626 -0.01146 -0.04229 21 1PY -0.06472 -0.06310 -0.03612 0.00749 -0.01110 22 1PZ -0.01662 0.00373 -0.05833 -0.00926 -0.01128 23 8 H 1S 0.07621 0.09614 -0.01784 0.17011 -0.13163 24 9 H 1S 0.08687 0.09781 -0.02648 0.16444 -0.12446 25 10 C 1S 0.16457 0.33814 -0.26451 0.17353 -0.20764 26 1PX -0.04251 -0.05051 -0.01596 -0.07706 0.06358 27 1PY -0.03208 -0.06278 0.03986 0.08519 -0.08151 28 1PZ -0.00758 -0.00189 -0.02964 -0.02070 0.01500 29 11 H 1S 0.05786 0.12788 -0.12160 0.08460 -0.10307 30 12 H 1S 0.06776 0.14093 -0.11021 0.06705 -0.08302 31 13 C 1S 0.16366 0.34492 -0.27516 -0.13796 0.11677 32 1PX -0.03031 -0.03529 -0.01563 0.00857 -0.00758 33 1PY 0.01351 0.03019 -0.04053 0.11438 -0.12620 34 1PZ -0.03891 -0.06703 0.01179 0.03732 -0.03679 35 14 H 1S 0.05665 0.13169 -0.12694 -0.06694 0.05936 36 15 H 1S 0.07115 0.14142 -0.11317 -0.05374 0.04310 37 16 C 1S 0.17309 0.30429 -0.08810 -0.33729 0.32725 38 1PX -0.03525 -0.00936 -0.08045 0.02025 -0.00637 39 1PY 0.04907 0.07776 -0.02377 0.00857 -0.01338 40 1PZ 0.00140 0.02488 -0.07178 0.00602 -0.00525 41 17 H 1S 0.06409 0.12202 -0.04417 -0.14704 0.14784 42 18 H 1S 0.06475 0.11175 -0.03578 -0.15810 0.15247 43 19 C 1S 0.25915 -0.20310 -0.08098 -0.30880 -0.34844 44 1PX -0.00467 0.03773 0.08659 0.01842 0.02980 45 1PY 0.07226 -0.05215 -0.01746 0.00038 0.00594 46 1PZ -0.04920 0.02272 -0.06429 0.01607 0.00345 47 20 H 1S 0.08694 -0.07354 -0.04130 -0.14323 -0.16575 48 21 H 1S 0.11551 -0.07128 -0.02274 -0.12850 -0.14100 49 22 C 1S 0.22964 -0.24031 -0.30458 -0.16953 -0.17806 50 1PX 0.05509 -0.03799 0.00590 -0.04311 -0.05208 51 1PY 0.01889 -0.02464 -0.05580 0.09248 0.12646 52 1PZ -0.04113 0.03287 -0.00276 0.00409 -0.00228 53 23 H 1S 0.09365 -0.10139 -0.13246 -0.07542 -0.07876 54 24 H 1S 0.08251 -0.09123 -0.13835 -0.07850 -0.08711 55 25 C 1S 0.22865 -0.24018 -0.32092 0.13059 0.20676 56 1PX 0.03562 -0.01756 0.02284 0.03204 0.02391 57 1PY -0.04433 0.04305 0.04095 0.08229 0.09604 58 1PZ -0.04118 0.03396 -0.00780 -0.06726 -0.08536 59 26 H 1S 0.09842 -0.09566 -0.13372 0.06373 0.08617 60 27 H 1S 0.08041 -0.09273 -0.14881 0.06072 0.10159 61 28 C 1S 0.24448 -0.21574 -0.12484 0.29720 0.36074 62 1PX 0.04032 0.00366 0.08558 0.03278 -0.01054 63 1PY -0.07309 0.05220 -0.01781 0.01050 0.00678 64 1PZ 0.03796 -0.03899 -0.07249 0.01549 0.02409 65 29 H 1S 0.08808 -0.07256 -0.05160 0.14816 0.16337 66 30 H 1S 0.09291 -0.09012 -0.05945 0.11567 0.15695 6 7 8 9 10 O O O O O Eigenvalues -- -0.88205 -0.80674 -0.77957 -0.73988 -0.73153 1 1 C 1S 0.30937 0.00779 0.18851 0.36251 -0.07167 2 1PX -0.04085 -0.08666 -0.01263 -0.05829 -0.02329 3 1PY 0.05441 -0.10753 -0.05395 0.07201 0.14904 4 1PZ 0.00540 0.08324 -0.05196 -0.12392 -0.11676 5 2 C 1S -0.27596 -0.03146 0.29658 -0.20379 -0.00115 6 1PX -0.04045 0.16996 0.02303 0.04533 0.06500 7 1PY -0.04657 -0.13123 -0.10326 -0.10836 -0.06727 8 1PZ -0.01004 0.04978 -0.08491 0.02441 -0.03498 9 3 C 1S -0.21789 -0.12509 -0.21092 -0.13288 -0.06717 10 1PX -0.13971 0.10669 0.12854 -0.05850 -0.07619 11 1PY 0.01335 0.17169 -0.18334 0.12644 0.02511 12 1PZ -0.01304 0.09652 -0.06122 0.06097 -0.05638 13 4 C 1S 0.22368 -0.10218 -0.14779 0.08996 0.20798 14 1PX -0.15949 -0.15529 -0.13276 -0.06646 -0.09163 15 1PY -0.06088 0.12511 -0.13361 -0.21661 0.06323 16 1PZ -0.02095 0.01144 -0.05478 -0.01039 -0.07233 17 5 H 1S 0.14305 0.02225 0.12871 0.22754 -0.01268 18 6 H 1S -0.10085 -0.01976 0.21117 -0.07160 0.02526 19 7 C 1S -0.16937 0.29259 -0.07138 0.20701 -0.02624 20 1PX 0.08097 -0.05297 0.23813 -0.03853 0.07237 21 1PY 0.03208 0.08379 0.04260 0.11721 0.04688 22 1PZ 0.05706 -0.00569 0.05067 0.03686 -0.00470 23 8 H 1S -0.07837 0.17211 -0.02893 0.13539 0.01334 24 9 H 1S -0.06581 0.15430 -0.06630 0.14059 -0.03185 25 10 C 1S 0.19384 -0.15138 0.33708 -0.10167 0.12206 26 1PX 0.09557 -0.13447 0.05652 -0.09076 0.04819 27 1PY -0.06269 0.09939 0.14443 0.06056 0.07644 28 1PZ 0.06836 -0.07645 -0.05101 -0.01919 -0.03968 29 11 H 1S 0.11218 -0.09247 0.19797 -0.05226 0.07991 30 12 H 1S 0.08291 -0.06972 0.20211 -0.06316 0.09660 31 13 C 1S 0.27817 -0.22036 -0.28976 -0.03084 -0.12573 32 1PX 0.05873 -0.06619 -0.00765 -0.01468 0.01597 33 1PY 0.05808 -0.12288 0.17326 -0.11932 0.02443 34 1PZ 0.04563 -0.08146 -0.08576 -0.02038 -0.07582 35 14 H 1S 0.15593 -0.13248 -0.17315 -0.00928 -0.06488 36 15 H 1S 0.12355 -0.10659 -0.17834 -0.01212 -0.10244 37 16 C 1S -0.09003 0.27977 -0.03301 0.17080 0.10370 38 1PX 0.10578 -0.01873 -0.13783 0.08642 0.01376 39 1PY 0.02085 -0.10081 -0.01546 -0.10330 -0.05784 40 1PZ 0.10984 -0.06993 -0.20061 0.03933 -0.08044 41 17 H 1S -0.03699 0.15162 0.00359 0.11038 0.09083 42 18 H 1S -0.03564 0.16178 -0.03972 0.12938 0.05433 43 19 C 1S 0.10483 0.25489 -0.03427 -0.24069 -0.21293 44 1PX 0.07070 0.02463 0.04433 0.00589 -0.19572 45 1PY -0.01403 -0.07637 -0.01067 0.10601 0.09465 46 1PZ -0.11898 -0.00521 -0.10410 -0.19990 0.05962 47 20 H 1S 0.04186 0.15484 -0.01965 -0.17941 -0.12248 48 21 H 1S 0.03074 0.11551 -0.03737 -0.17000 -0.15761 49 22 C 1S -0.28662 -0.14835 -0.12348 -0.01301 0.36545 50 1PX 0.06647 0.08837 0.00172 -0.06041 -0.15167 51 1PY -0.08518 -0.12625 0.06611 0.16106 -0.12198 52 1PZ -0.06552 -0.04685 -0.04274 -0.04040 0.03970 53 23 H 1S -0.12534 -0.07035 -0.05455 0.00564 0.25041 54 24 H 1S -0.16587 -0.09264 -0.08628 -0.03696 0.21924 55 25 C 1S -0.26124 -0.17149 0.12318 0.15142 -0.32666 56 1PX 0.06801 0.06650 -0.02460 -0.04726 -0.01982 57 1PY 0.05394 0.06605 0.06367 -0.04955 -0.22648 58 1PZ -0.11179 -0.11853 -0.02397 0.09982 -0.06034 59 26 H 1S -0.12907 -0.08413 0.04679 0.08148 -0.23261 60 27 H 1S -0.14608 -0.10271 0.08423 0.08714 -0.20732 61 28 C 1S 0.16986 0.24007 0.03713 -0.26407 0.08886 62 1PX 0.06772 0.00492 -0.11415 0.00515 0.11328 63 1PY -0.05231 0.05590 0.00734 -0.14469 -0.08657 64 1PZ -0.09356 -0.06464 0.02980 0.07369 -0.19937 65 29 H 1S 0.05876 0.14366 0.00048 -0.19988 0.01234 66 30 H 1S 0.08875 0.12708 0.05122 -0.14100 0.08299 11 12 13 14 15 O O O O O Eigenvalues -- -0.67861 -0.62405 -0.60243 -0.56714 -0.55659 1 1 C 1S 0.18774 -0.09266 0.06133 0.02004 0.10194 2 1PX -0.11855 0.12536 0.00344 0.07180 -0.13530 3 1PY -0.14054 0.08862 -0.19805 -0.02250 -0.16717 4 1PZ -0.14515 0.01143 -0.14948 -0.00016 -0.22127 5 2 C 1S 0.17326 0.19644 -0.03727 -0.12528 -0.00046 6 1PX -0.03589 -0.07281 -0.11814 -0.08330 0.10981 7 1PY 0.07400 -0.27973 -0.05572 0.04108 -0.06983 8 1PZ -0.02891 -0.18843 -0.23080 0.23164 0.05114 9 3 C 1S -0.00109 -0.22944 0.07323 0.07227 0.00490 10 1PX 0.27407 -0.14647 -0.15330 -0.14289 -0.02581 11 1PY -0.05654 -0.06074 0.09765 -0.11091 0.09645 12 1PZ 0.01990 -0.03283 -0.16872 0.06760 0.06084 13 4 C 1S -0.23702 0.06847 -0.03503 -0.00043 0.05113 14 1PX -0.12699 -0.04484 0.25400 0.18521 -0.00607 15 1PY -0.06362 -0.00164 0.05862 -0.08108 0.17965 16 1PZ -0.09643 -0.00653 -0.11118 0.00616 -0.01684 17 5 H 1S 0.23510 -0.11866 0.16018 -0.00706 0.26322 18 6 H 1S 0.09084 0.29981 0.14941 -0.19193 -0.01209 19 7 C 1S 0.11384 0.10525 0.00429 -0.06405 -0.05606 20 1PX -0.04781 -0.02491 -0.08749 0.05765 -0.05078 21 1PY -0.04512 0.27423 0.17921 -0.08380 -0.16550 22 1PZ 0.00274 0.23081 -0.13507 0.22677 0.10406 23 8 H 1S 0.02936 0.10669 0.15318 -0.16929 -0.16055 24 9 H 1S 0.05711 0.23457 -0.01167 0.06110 0.02622 25 10 C 1S -0.18150 -0.06692 -0.01366 0.09277 0.04633 26 1PX -0.15387 -0.06840 0.19560 -0.07325 -0.04242 27 1PY -0.12005 0.11635 0.08601 0.17161 -0.10370 28 1PZ 0.05415 0.25123 -0.03045 0.19552 0.10006 29 11 H 1S -0.14582 0.11180 0.06665 0.19347 0.01394 30 12 H 1S -0.17354 -0.18262 0.09209 -0.08626 -0.05752 31 13 C 1S 0.17297 0.08693 0.02060 -0.10603 -0.01401 32 1PX -0.06462 -0.00636 0.27354 -0.25397 -0.15037 33 1PY -0.00812 0.00665 -0.07827 -0.01225 0.14217 34 1PZ 0.13234 0.30086 0.04151 0.09024 -0.03190 35 14 H 1S 0.06757 0.09399 0.20174 -0.19721 -0.13512 36 15 H 1S 0.16775 0.20548 -0.06839 0.10249 0.02643 37 16 C 1S -0.17827 -0.09541 -0.00263 0.10085 0.01960 38 1PX -0.10626 -0.15601 0.21847 -0.13916 -0.11653 39 1PY 0.15099 -0.12047 -0.15330 -0.22064 0.05559 40 1PZ 0.05765 -0.01576 -0.04076 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0.05180 -0.01830 56 1PX 0.16024 0.15039 0.01833 0.29006 -0.21859 57 1PY -0.06300 -0.03665 -0.00390 -0.07348 0.00256 58 1PZ 0.09824 0.05940 -0.00394 0.01302 -0.07441 59 26 H 1S -0.19231 -0.14329 -0.01830 -0.21424 0.20710 60 27 H 1S 0.15491 0.14374 -0.00713 0.24205 -0.16986 61 28 C 1S 0.03295 0.04204 -0.01358 -0.05375 0.06350 62 1PX 0.19819 0.12730 -0.05173 -0.06185 -0.17246 63 1PY 0.08665 -0.02744 0.02859 0.02878 -0.21617 64 1PZ 0.15128 0.03475 -0.04505 -0.09654 -0.13466 65 29 H 1S -0.19381 -0.04528 -0.00039 0.04074 0.21065 66 30 H 1S 0.26651 0.08247 -0.05357 -0.07072 -0.30283 51 52 53 54 55 V V V V V Eigenvalues -- 0.21893 0.22388 0.22491 0.22606 0.22712 1 1 C 1S 0.14205 -0.09324 0.07913 0.01244 -0.20579 2 1PX 0.00039 -0.00704 0.01961 0.03863 0.00826 3 1PY 0.14771 -0.05959 0.03461 -0.03269 -0.11678 4 1PZ 0.10443 0.01722 0.01452 0.09076 0.04442 5 2 C 1S 0.31215 0.15862 -0.10818 -0.08440 -0.03356 6 1PX 0.00412 -0.01339 0.04836 0.02000 -0.10652 7 1PY 0.19177 0.11234 -0.02352 -0.06371 0.08654 8 1PZ 0.00083 0.14263 0.03187 -0.04542 -0.01880 9 3 C 1S -0.20840 -0.20272 0.10292 0.11540 -0.21927 10 1PX -0.25857 0.04993 0.00394 -0.02497 0.29025 11 1PY 0.16891 0.18467 -0.02218 -0.09699 0.03809 12 1PZ 0.02826 0.01497 -0.05979 0.00807 0.06725 13 4 C 1S -0.25627 0.11967 -0.06235 -0.00007 0.31600 14 1PX 0.15206 0.13338 -0.05204 -0.12067 0.19518 15 1PY 0.02039 -0.07375 0.07235 0.06734 -0.08278 16 1PZ -0.07092 0.03062 0.00573 -0.05672 0.06001 17 5 H 1S 0.02619 0.05951 -0.03230 0.05999 0.15375 18 6 H 1S -0.15457 0.03512 0.10824 0.00592 0.03027 19 7 C 1S 0.14213 0.02277 -0.11724 -0.02689 0.06478 20 1PX 0.00853 0.03698 -0.08755 0.03859 -0.13282 21 1PY -0.10071 -0.05065 -0.14687 0.03709 0.11893 22 1PZ 0.01848 0.11954 0.35356 -0.12712 0.01830 23 8 H 1S -0.01530 0.08105 0.39237 -0.08172 -0.11606 24 9 H 1S -0.09777 -0.08894 -0.21376 0.13302 -0.14424 25 10 C 1S -0.01348 -0.12828 -0.04462 0.03797 0.05836 26 1PX 0.11184 0.04158 -0.02725 -0.00507 -0.08728 27 1PY 0.08386 -0.09191 -0.12693 0.03691 0.03515 28 1PZ 0.01523 -0.08394 -0.37940 0.07697 0.07230 29 11 H 1S -0.07817 0.17861 0.35416 -0.09535 -0.07217 30 12 H 1S -0.04036 0.00092 -0.25832 0.03811 0.05919 31 13 C 1S 0.08940 -0.08114 -0.08684 0.03094 0.04636 32 1PX 0.00074 -0.35837 0.17263 0.00618 0.32253 33 1PY 0.01793 0.03477 0.06448 -0.00986 -0.07321 34 1PZ -0.07254 0.00706 -0.04934 0.04041 -0.08004 35 14 H 1S -0.04768 0.36267 -0.07019 -0.03237 -0.30123 36 15 H 1S -0.00003 -0.16241 0.20062 -0.04468 0.20821 37 16 C 1S -0.08982 -0.20324 0.02022 0.08726 -0.02187 38 1PX -0.06745 0.17564 -0.10328 0.00758 -0.20051 39 1PY -0.19524 0.12304 -0.01643 -0.01937 0.00525 40 1PZ 0.16103 -0.10407 0.14954 -0.03078 0.04620 41 17 H 1S 0.19163 -0.03555 0.14368 -0.08352 0.17862 42 18 H 1S -0.17299 0.31175 -0.11447 -0.05564 -0.04323 43 19 C 1S -0.08118 -0.00421 -0.04235 -0.08039 0.03596 44 1PX 0.10094 -0.00360 -0.02722 0.06868 0.01813 45 1PY 0.01336 0.05852 -0.00451 0.20625 0.06117 46 1PZ 0.13272 -0.00463 0.02777 0.14411 -0.01772 47 20 H 1S 0.10037 0.05155 0.01849 0.25014 0.02884 48 21 H 1S -0.10240 -0.00738 0.03216 -0.12260 -0.04733 49 22 C 1S 0.02145 -0.04995 -0.01921 -0.13201 -0.04803 50 1PX -0.00584 -0.00048 -0.02383 -0.12654 0.01668 51 1PY -0.02212 0.04648 0.00127 -0.00579 0.03868 52 1PZ -0.23077 -0.05616 -0.08684 -0.36888 -0.00253 53 23 H 1S -0.15111 0.01459 -0.04776 -0.19544 0.04974 54 24 H 1S 0.19095 0.08869 0.08542 0.39228 0.04227 55 25 C 1S -0.05068 -0.06279 -0.00958 -0.13053 -0.02779 56 1PX -0.20463 0.09181 0.09875 0.31447 0.01447 57 1PY 0.03768 0.00158 -0.00828 -0.12688 0.00932 58 1PZ 0.02028 0.01453 0.04436 0.10344 -0.02821 59 26 H 1S 0.14456 -0.02596 -0.07312 -0.13396 0.02328 60 27 H 1S -0.14860 0.11142 0.08685 0.37800 0.02083 61 28 C 1S 0.09926 -0.10868 0.00553 -0.03879 -0.18155 62 1PX 0.13904 -0.08709 -0.06377 -0.11897 -0.08733 63 1PY -0.17241 -0.23552 -0.01706 0.01783 -0.17586 64 1PZ 0.07679 -0.01176 -0.02875 0.04353 0.01674 65 29 H 1S 0.04125 0.30798 0.02604 0.04434 0.30116 66 30 H 1S 0.05082 -0.02763 -0.06686 -0.02603 0.05023 56 57 58 59 60 V V V V V Eigenvalues -- 0.23092 0.23674 0.23873 0.24055 0.24077 1 1 C 1S -0.26824 0.08288 -0.00924 0.08427 0.04179 2 1PX -0.01893 -0.04373 0.02495 -0.00630 -0.05248 3 1PY -0.21588 -0.04333 0.04200 -0.01771 -0.07937 4 1PZ -0.01447 -0.01419 0.00166 -0.06414 -0.04967 5 2 C 1S -0.02515 -0.10115 -0.05312 0.03634 0.13990 6 1PX 0.00761 0.07845 -0.08465 0.02855 -0.10580 7 1PY 0.03342 0.16266 0.13278 -0.08953 -0.12544 8 1PZ 0.09265 0.21514 0.03626 -0.06033 -0.21913 9 3 C 1S 0.05333 -0.03637 -0.06920 0.09972 0.03796 10 1PX -0.02924 -0.06975 -0.00564 -0.03572 0.07803 11 1PY 0.07152 0.05195 0.02867 -0.01184 0.03938 12 1PZ -0.02643 -0.01334 0.00547 0.00795 0.05595 13 4 C 1S 0.15118 -0.02971 0.00700 -0.03760 0.06744 14 1PX -0.18317 -0.02374 0.00498 -0.09576 -0.01875 15 1PY -0.26671 0.00348 0.05295 0.05581 0.00107 16 1PZ -0.01329 -0.02390 0.01110 -0.01150 -0.02008 17 5 H 1S 0.10362 -0.12466 0.02963 -0.12408 -0.11783 18 6 H 1S 0.10655 0.32000 0.11651 -0.10773 -0.32965 19 7 C 1S 0.03063 -0.26530 -0.01283 -0.12918 -0.03773 20 1PX -0.00814 0.07388 -0.03854 0.06902 -0.01874 21 1PY 0.03086 -0.18909 -0.02790 -0.05614 0.03508 22 1PZ 0.11238 -0.11042 -0.00010 -0.02462 0.09815 23 8 H 1S 0.02425 0.23093 0.02815 0.09622 0.05260 24 9 H 1S -0.11553 0.30152 0.00146 0.13853 -0.07591 25 10 C 1S -0.02662 0.05852 0.19816 -0.08875 0.07487 26 1PX 0.01431 -0.03915 0.10993 -0.06453 0.04033 27 1PY -0.04623 0.07419 0.03857 0.01109 0.00735 28 1PZ -0.08054 0.16430 -0.04701 -0.00528 -0.13058 29 11 H 1S 0.08824 -0.16981 -0.15025 0.07052 0.01628 30 12 H 1S -0.04720 0.08199 -0.20919 0.07951 -0.15330 31 13 C 1S -0.00749 -0.15771 -0.18389 0.17806 0.08890 32 1PX -0.03241 0.05060 -0.07371 0.03836 -0.02689 33 1PY 0.00562 -0.02235 0.05557 -0.02235 0.01547 34 1PZ 0.00941 -0.20396 -0.00695 0.07307 0.14615 35 14 H 1S 0.02955 0.09410 0.19492 -0.16017 -0.05477 36 15 H 1S -0.01194 0.25536 0.10231 -0.15102 -0.16389 37 16 C 1S -0.00786 -0.12421 0.41371 -0.14337 0.13730 38 1PX 0.03571 -0.04361 0.11701 -0.04208 0.03679 39 1PY 0.00602 0.00020 -0.18280 0.06172 -0.01580 40 1PZ -0.02430 0.02400 -0.06387 0.01035 -0.01033 41 17 H 1S -0.03120 0.10804 -0.37960 0.12722 -0.10352 42 18 H 1S 0.02751 0.05158 -0.33643 0.12238 -0.07993 43 19 C 1S 0.07064 -0.13642 0.10319 0.04326 -0.06860 44 1PX 0.21376 -0.03797 -0.02252 -0.07734 -0.05399 45 1PY 0.26201 0.05587 -0.07056 0.00003 0.02244 46 1PZ 0.04554 -0.01489 0.02082 0.03123 -0.03249 47 20 H 1S 0.22530 0.12654 -0.13115 -0.05350 0.05135 48 21 H 1S -0.27993 0.10143 -0.05026 0.00047 0.09708 49 22 C 1S -0.02819 0.00810 -0.14475 -0.41816 0.00010 50 1PX -0.06280 0.05147 0.07827 0.23342 0.05660 51 1PY -0.08338 0.03265 0.04262 0.07982 0.08599 52 1PZ -0.03963 0.06199 -0.01463 -0.05172 0.08411 53 23 H 1S -0.06868 0.05849 0.15109 0.41818 0.08496 54 24 H 1S 0.04126 -0.05386 0.12007 0.33623 -0.06137 55 25 C 1S 0.09844 -0.19370 0.11595 0.17536 -0.37168 56 1PX -0.16105 -0.04358 -0.02803 -0.08654 -0.03996 57 1PY -0.02977 -0.08283 0.04936 -0.00127 -0.16069 58 1PZ -0.05600 -0.13238 0.01774 0.03857 -0.22847 59 26 H 1S 0.07890 0.23379 -0.09102 -0.10369 0.42958 60 27 H 1S -0.17733 0.12521 -0.11809 -0.18417 0.26465 61 28 C 1S -0.06817 -0.09302 -0.19118 -0.16895 -0.10602 62 1PX 0.22799 0.07410 0.03041 0.05985 0.03396 63 1PY 0.27161 -0.00693 -0.09476 -0.00603 0.02239 64 1PZ 0.14041 0.11341 0.04772 0.06814 0.14649 65 29 H 1S -0.24337 0.03116 0.18845 0.09534 0.02837 66 30 H 1S 0.31666 0.16819 0.15583 0.17906 0.16650 61 62 63 64 65 V V V V V Eigenvalues -- 0.24224 0.24246 0.24336 0.24531 0.25104 1 1 C 1S -0.00055 0.02118 -0.19420 0.08242 0.20425 2 1PX -0.00682 -0.04097 0.12552 -0.05896 -0.05686 3 1PY -0.04895 -0.06845 0.12479 -0.04475 0.03771 4 1PZ 0.01085 -0.00960 0.05710 -0.02319 -0.17659 5 2 C 1S 0.11368 -0.02394 0.00920 -0.16935 -0.13305 6 1PX 0.00641 0.02156 0.02489 0.05876 0.12773 7 1PY -0.21198 -0.00191 0.00515 0.13765 -0.09125 8 1PZ -0.18912 0.01858 0.04241 0.21524 0.05657 9 3 C 1S 0.08974 -0.04886 0.00567 -0.09214 0.11742 10 1PX 0.07318 0.03307 -0.01187 0.01485 -0.10014 11 1PY -0.03337 -0.04837 0.03361 -0.06818 -0.23073 12 1PZ 0.02462 -0.02648 -0.00018 -0.07032 -0.10529 13 4 C 1S 0.04533 0.03018 -0.03258 0.01775 -0.10444 14 1PX -0.03610 0.08395 0.00823 0.07164 -0.12283 15 1PY -0.00418 -0.06713 -0.05666 0.00830 0.18017 16 1PZ -0.00381 0.01336 -0.00574 0.03073 0.01346 17 5 H 1S -0.00939 -0.07115 0.29479 -0.12823 -0.26893 18 6 H 1S -0.30842 0.03471 0.02595 0.33612 0.11114 19 7 C 1S -0.08421 0.24217 -0.11011 0.10186 0.31508 20 1PX -0.04978 -0.06985 -0.02061 -0.14067 -0.07720 21 1PY 0.03871 0.12985 -0.05957 -0.02893 0.10871 22 1PZ -0.00101 0.02552 0.00744 0.04192 0.01063 23 8 H 1S 0.03539 -0.20949 0.11579 -0.01227 -0.24428 24 9 H 1S 0.03549 -0.22443 0.06910 -0.12373 -0.24548 25 10 C 1S 0.37876 -0.01328 0.19462 0.27057 0.00433 26 1PX 0.15512 0.02820 0.07529 0.16810 0.07330 27 1PY 0.06361 -0.06866 0.07402 0.13728 -0.03794 28 1PZ -0.02444 0.04994 -0.02777 -0.10827 0.03039 29 11 H 1S -0.29472 0.00601 -0.15905 -0.20280 -0.01555 30 12 H 1S -0.33903 0.03499 -0.18428 -0.31882 -0.01036 31 13 C 1S -0.23507 -0.23622 0.01604 0.29920 -0.08287 32 1PX -0.05347 -0.02730 -0.01055 -0.04377 -0.02578 33 1PY -0.05931 0.02779 -0.06153 -0.12227 -0.02090 34 1PZ -0.08231 -0.13541 0.00229 0.18757 -0.06456 35 14 H 1S 0.19091 0.19250 -0.01156 -0.19701 0.07082 36 15 H 1S 0.17123 0.22767 -0.01549 -0.33360 0.08473 37 16 C 1S -0.17241 0.01075 -0.13364 -0.08058 -0.13411 38 1PX -0.03114 0.00851 -0.02108 -0.00962 -0.02393 39 1PY 0.16165 0.00955 0.06404 0.00165 0.07516 40 1PZ 0.09143 0.04833 -0.00409 -0.13416 0.03030 41 17 H 1S 0.19223 0.00830 0.10145 -0.00651 0.10867 42 18 H 1S 0.16871 -0.02252 0.12452 0.09567 0.11133 43 19 C 1S -0.12042 -0.11155 0.39659 -0.15634 0.21311 44 1PX 0.00233 -0.09098 0.04279 -0.04424 0.09661 45 1PY 0.08029 0.06707 -0.17949 0.05456 -0.05955 46 1PZ -0.02766 -0.02444 0.07045 -0.03033 0.11662 47 20 H 1S 0.13934 0.09622 -0.38204 0.12808 -0.14682 48 21 H 1S 0.07526 0.12286 -0.30177 0.14155 -0.24456 49 22 C 1S 0.03387 -0.29664 -0.10858 -0.01880 0.04369 50 1PX -0.02001 0.19616 0.00122 0.04030 -0.05789 51 1PY -0.06450 0.06198 0.11098 -0.02065 0.04100 52 1PZ -0.00908 -0.03677 -0.02627 -0.00090 0.01284 53 23 H 1S -0.05389 0.31086 0.08796 0.03110 -0.04301 54 24 H 1S -0.02082 0.23084 0.10227 0.01051 -0.03474 55 25 C 1S 0.16038 -0.08973 -0.17405 0.02018 -0.07490 56 1PX 0.00330 -0.07764 0.02325 -0.02028 0.02464 57 1PY 0.06620 -0.12894 -0.08857 -0.00334 -0.00211 58 1PZ 0.06524 0.00468 -0.04003 0.02136 -0.08906 59 26 H 1S -0.16061 0.13760 0.14639 -0.00946 0.08930 60 27 H 1S -0.12183 0.04233 0.15406 -0.02499 0.06140 61 28 C 1S -0.06323 0.29397 0.17172 0.07279 -0.23571 62 1PX -0.00201 -0.04061 -0.01694 -0.02280 0.01356 63 1PY 0.00655 0.12515 0.06186 0.00494 -0.06728 64 1PZ -0.01248 -0.06430 -0.02071 -0.03879 0.08525 65 29 H 1S 0.03620 -0.26221 -0.15361 -0.04108 0.18736 66 30 H 1S 0.03559 -0.23232 -0.12803 -0.07657 0.18608 66 V Eigenvalues -- 0.25388 1 1 C 1S -0.19766 2 1PX 0.26164 3 1PY 0.19501 4 1PZ 0.31296 5 2 C 1S -0.08592 6 1PX 0.09971 7 1PY -0.04562 8 1PZ 0.02683 9 3 C 1S 0.14747 10 1PX -0.16155 11 1PY -0.10620 12 1PZ -0.07168 13 4 C 1S -0.14916 14 1PX -0.20262 15 1PY 0.06463 16 1PZ -0.07728 17 5 H 1S 0.50499 18 6 H 1S 0.06909 19 7 C 1S 0.15575 20 1PX -0.01050 21 1PY 0.04885 22 1PZ 0.01338 23 8 H 1S -0.11384 24 9 H 1S -0.11785 25 10 C 1S -0.02725 26 1PX 0.03699 27 1PY -0.02380 28 1PZ 0.00260 29 11 H 1S 0.01838 30 12 H 1S 0.00553 31 13 C 1S 0.00597 32 1PX -0.02368 33 1PY -0.00620 34 1PZ 0.00034 35 14 H 1S 0.01049 36 15 H 1S -0.01988 37 16 C 1S -0.05512 38 1PX -0.00218 39 1PY 0.01803 40 1PZ 0.01159 41 17 H 1S 0.03735 42 18 H 1S 0.03309 43 19 C 1S -0.19368 44 1PX -0.17810 45 1PY -0.05395 46 1PZ -0.14015 47 20 H 1S 0.03401 48 21 H 1S 0.30280 49 22 C 1S -0.00579 50 1PX 0.06361 51 1PY 0.01077 52 1PZ 0.04204 53 23 H 1S 0.05022 54 24 H 1S -0.02215 55 25 C 1S -0.03574 56 1PX -0.02786 57 1PY -0.00514 58 1PZ -0.05931 59 26 H 1S 0.06540 60 27 H 1S 0.00539 61 28 C 1S -0.15876 62 1PX 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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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.266701 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859396 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859343 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.244994 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877481 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866886 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 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 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.242773 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.878281 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867699 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.277157 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861254 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859694 19 C 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 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 4.235694 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.874589 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.855532 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.255051 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870958 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875040 25 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 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 C 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 C 4.244139 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.870397 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.876834 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.244961 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.867018 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858101 Mulliken charges: 1 1 C -0.188358 2 C -0.125100 3 C -0.000970 4 C -0.068216 5 H 0.125838 6 H 0.146779 7 C -0.266701 8 H 0.140604 9 H 0.140657 10 C -0.244994 11 H 0.122519 12 H 0.133114 13 C -0.242773 14 H 0.121719 15 H 0.132301 16 C -0.277157 17 H 0.138746 18 H 0.140306 19 C -0.235694 20 H 0.125411 21 H 0.144468 22 C -0.255051 23 H 0.129042 24 H 0.124960 25 C -0.244139 26 H 0.129603 27 H 0.123166 28 C -0.244961 29 H 0.132982 30 H 0.141899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062520 2 C 0.021679 3 C -0.000970 4 C -0.068216 7 C 0.014560 10 C 0.010640 13 C 0.011247 16 C 0.001894 19 C 0.034185 22 C -0.001048 25 C 0.008629 28 C 0.029920 APT charges: 1 1 C -0.188358 2 C -0.125100 3 C -0.000970 4 C -0.068216 5 H 0.125838 6 H 0.146779 7 C -0.266701 8 H 0.140604 9 H 0.140657 10 C -0.244994 11 H 0.122519 12 H 0.133114 13 C -0.242773 14 H 0.121719 15 H 0.132301 16 C -0.277157 17 H 0.138746 18 H 0.140306 19 C -0.235694 20 H 0.125411 21 H 0.144468 22 C -0.255051 23 H 0.129042 24 H 0.124960 25 C -0.244139 26 H 0.129603 27 H 0.123166 28 C -0.244961 29 H 0.132982 30 H 0.141899 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.062520 2 C 0.021679 3 C -0.000970 4 C -0.068216 7 C 0.014560 10 C 0.010640 13 C 0.011247 16 C 0.001894 19 C 0.034185 22 C -0.001048 25 C 0.008629 28 C 0.029920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0222 Y= 0.1125 Z= 1.0582 Tot= 1.0644 N-N= 4.162538098591D+02 E-N=-7.487114507924D+02 KE=-4.355526463311D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.097848 -1.166000 2 O -1.060900 -1.128214 3 O -0.980806 -1.037813 4 O -0.961228 -1.028757 5 O -0.936162 -1.003997 6 O -0.882052 -0.943950 7 O -0.806744 -0.859464 8 O -0.779567 -0.832523 9 O -0.739883 -0.803312 10 O -0.731532 -0.793241 11 O -0.678607 -0.738429 12 O -0.624047 -0.675787 13 O -0.602428 -0.636586 14 O -0.567137 -0.614435 15 O -0.556586 -0.602442 16 O -0.549828 -0.584493 17 O -0.527934 -0.573044 18 O -0.524919 -0.577927 19 O -0.505071 -0.543217 20 O -0.497558 -0.525015 21 O -0.482043 -0.521167 22 O -0.468888 -0.498861 23 O -0.464362 -0.499453 24 O -0.458631 -0.491867 25 O -0.448712 -0.505601 26 O -0.433007 -0.489309 27 O -0.426154 -0.473629 28 O -0.418441 -0.484686 29 O -0.416077 -0.460774 30 O -0.404833 -0.456431 31 O -0.397730 -0.449288 32 O -0.329611 -0.411304 33 O -0.273090 -0.366616 34 V 0.005603 -0.330978 35 V 0.064630 -0.298904 36 V 0.150518 -0.223840 37 V 0.152073 -0.218828 38 V 0.152941 -0.221455 39 V 0.157172 -0.207137 40 V 0.160529 -0.229584 41 V 0.167995 -0.225767 42 V 0.174684 -0.229438 43 V 0.178829 -0.218331 44 V 0.185977 -0.241980 45 V 0.188574 -0.219745 46 V 0.200044 -0.246223 47 V 0.207841 -0.261148 48 V 0.212550 -0.265442 49 V 0.214278 -0.245070 50 V 0.215710 -0.267204 51 V 0.218926 -0.241968 52 V 0.223876 -0.253308 53 V 0.224907 -0.256162 54 V 0.226059 -0.249435 55 V 0.227115 -0.246714 56 V 0.230924 -0.242727 57 V 0.236741 -0.267074 58 V 0.238726 -0.274929 59 V 0.240553 -0.273322 60 V 0.240766 -0.262273 61 V 0.242243 -0.267064 62 V 0.242457 -0.269136 63 V 0.243361 -0.278292 64 V 0.245309 -0.259600 65 V 0.251043 -0.249759 66 V 0.253876 -0.242119 Total kinetic energy from orbitals=-4.355526463311D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 92.792 0.115 71.472 1.750 2.732 47.799 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 0.000009396 0.000006501 -0.000007273 2 6 -0.000037679 0.000001096 0.000000862 3 6 0.000021449 -0.000003356 0.000009759 4 6 -0.000002727 0.000010449 0.000004986 5 1 -0.000001582 -0.000005080 -0.000001958 6 1 0.000009961 -0.000002100 -0.000008959 7 6 0.000001696 0.000001585 0.000003142 8 1 0.000004083 -0.000002996 -0.000005439 9 1 0.000003071 0.000005860 0.000000072 10 6 -0.000000148 -0.000000287 -0.000002421 11 1 0.000000453 -0.000001968 0.000000966 12 1 -0.000001735 0.000001368 -0.000000367 13 6 0.000005948 -0.000001055 -0.000000286 14 1 -0.000001238 -0.000000578 0.000004355 15 1 -0.000004471 0.000001046 -0.000001690 16 6 0.000007041 -0.000002016 0.000000815 17 1 -0.000000486 0.000002627 -0.000000690 18 1 0.000000866 -0.000000623 -0.000000269 19 6 -0.000001873 -0.000001307 0.000005733 20 1 -0.000001167 0.000000143 0.000001932 21 1 0.000002022 -0.000000023 -0.000001767 22 6 0.000001540 -0.000000885 0.000003626 23 1 0.000000137 0.000001312 -0.000002131 24 1 -0.000001921 -0.000001582 -0.000000818 25 6 -0.000001079 0.000001227 0.000003954 26 1 -0.000000204 0.000000079 -0.000000220 27 1 -0.000000269 0.000000235 0.000000370 28 6 -0.000008000 -0.000013405 -0.000006343 29 1 -0.000003566 0.000002265 0.000001021 30 1 0.000000477 0.000001467 -0.000000962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037679 RMS 0.000005971 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031560 RMS 0.000004926 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 --- -0.20708 0.00097 0.00227 0.00292 0.00450 Eigenvalues --- 0.00793 0.01072 0.01344 0.01451 0.02079 Eigenvalues --- 0.02123 0.02545 0.02895 0.03055 0.03061 Eigenvalues --- 0.03074 0.03118 0.03231 0.03346 0.03389 Eigenvalues --- 0.03483 0.03567 0.03795 0.03905 0.04357 Eigenvalues --- 0.04555 0.05099 0.05517 0.05911 0.05953 Eigenvalues --- 0.06309 0.06420 0.06629 0.06833 0.06964 Eigenvalues --- 0.06978 0.07273 0.07494 0.07625 0.07816 Eigenvalues --- 0.08020 0.09227 0.09486 0.09502 0.09635 Eigenvalues --- 0.10843 0.11464 0.14010 0.15046 0.15513 Eigenvalues --- 0.15813 0.16085 0.17435 0.24110 0.24201 Eigenvalues --- 0.24487 0.24843 0.25289 0.25357 0.25375 Eigenvalues --- 0.25403 0.25451 0.25479 0.25595 0.25663 Eigenvalues --- 0.26152 0.26446 0.26947 0.26985 0.27457 Eigenvalues --- 0.27572 0.28920 0.31980 0.32496 0.34742 Eigenvalues --- 0.35605 0.35994 0.36628 0.39056 0.42005 Eigenvalues --- 0.43650 0.44475 0.53428 0.67743 Eigenvectors required to have negative eigenvalues: A10 A7 A12 A9 R7 1 -0.43992 -0.37664 0.33735 0.28209 -0.25934 D3 R4 D11 R1 D4 1 0.23409 0.21347 0.17811 0.16506 0.14551 RFO step: Lambda0=9.135808970D-09 Lambda=-8.82967207D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083931 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71245 0.00000 0.00000 -0.00005 -0.00005 2.71240 R2 2.03999 0.00000 0.00000 0.00002 0.00002 2.04001 R3 2.82409 0.00001 0.00000 0.00001 0.00001 2.82410 R4 2.65069 -0.00001 0.00000 -0.00006 -0.00006 2.65063 R5 2.05238 0.00001 0.00000 0.00001 0.00001 2.05239 R6 2.82843 0.00001 0.00000 0.00004 0.00004 2.82847 R7 2.63487 0.00001 0.00000 0.00008 0.00008 2.63496 R8 2.82296 0.00000 0.00000 0.00002 0.00002 2.82299 R9 2.79791 0.00000 0.00000 0.00002 0.00002 2.79792 R10 2.09456 0.00000 0.00000 0.00003 0.00003 2.09460 R11 2.09644 0.00000 0.00000 -0.00003 -0.00003 2.09641 R12 2.90679 0.00000 0.00000 0.00003 0.00003 2.90682 R13 2.08738 0.00000 0.00000 0.00000 0.00000 2.08738 R14 2.09200 0.00000 0.00000 -0.00001 -0.00001 2.09199 R15 2.90274 0.00000 0.00000 0.00000 0.00000 2.90274 R16 2.08746 0.00000 0.00000 -0.00002 -0.00002 2.08744 R17 2.09200 0.00000 0.00000 0.00002 0.00002 2.09202 R18 2.90772 0.00000 0.00000 -0.00002 -0.00002 2.90770 R19 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 R20 2.09695 0.00000 0.00000 -0.00002 -0.00002 2.09693 R21 2.08176 0.00000 0.00000 -0.00001 -0.00001 2.08175 R22 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 R23 2.95770 0.00000 0.00000 0.00001 0.00001 2.95771 R24 2.08991 0.00000 0.00000 0.00001 0.00001 2.08992 R25 2.08642 0.00000 0.00000 -0.00001 -0.00001 2.08641 R26 2.92426 0.00000 0.00000 0.00000 0.00000 2.92426 R27 2.09087 0.00000 0.00000 0.00000 0.00000 2.09086 R28 2.08603 0.00000 0.00000 0.00000 0.00000 2.08603 R29 2.95583 0.00000 0.00000 0.00003 0.00003 2.95585 R30 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 R31 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A1 2.12330 0.00000 0.00000 0.00003 0.00003 2.12333 A2 1.93066 0.00000 0.00000 0.00002 0.00002 1.93069 A3 2.05181 0.00000 0.00000 -0.00004 -0.00004 2.05177 A4 2.15028 0.00001 0.00000 0.00010 0.00010 2.15038 A5 2.10412 -0.00001 0.00000 -0.00009 -0.00009 2.10403 A6 2.01014 0.00000 0.00000 -0.00002 -0.00002 2.01012 A7 1.88983 -0.00003 0.00000 0.00001 0.00001 1.88984 A8 2.16120 0.00001 0.00000 0.00005 0.00005 2.16125 A9 2.22395 0.00003 0.00000 -0.00002 -0.00002 2.22393 A10 1.86926 -0.00003 0.00000 0.00009 0.00009 1.86935 A11 2.00409 0.00000 0.00000 -0.00018 -0.00018 2.00391 A12 2.33501 0.00003 0.00000 0.00012 0.00012 2.33512 A13 1.91369 0.00000 0.00000 -0.00016 -0.00016 1.91353 A14 1.90968 0.00001 0.00000 0.00012 0.00012 1.90979 A15 1.94685 0.00000 0.00000 0.00012 0.00012 1.94697 A16 1.84817 0.00000 0.00000 0.00001 0.00001 1.84818 A17 1.92318 0.00000 0.00000 -0.00011 -0.00011 1.92307 A18 1.91969 0.00000 0.00000 0.00001 0.00001 1.91970 A19 1.91957 0.00000 0.00000 -0.00002 -0.00002 1.91955 A20 1.91388 0.00000 0.00000 -0.00002 -0.00002 1.91386 A21 1.93710 0.00000 0.00000 0.00007 0.00007 1.93717 A22 1.85562 0.00000 0.00000 -0.00001 -0.00001 1.85561 A23 1.92399 0.00000 0.00000 -0.00003 -0.00003 1.92396 A24 1.91193 0.00000 0.00000 0.00000 0.00000 1.91193 A25 1.92347 0.00000 0.00000 0.00008 0.00008 1.92355 A26 1.91091 0.00000 0.00000 -0.00001 -0.00001 1.91089 A27 1.93919 0.00000 0.00000 -0.00015 -0.00015 1.93905 A28 1.85653 0.00000 0.00000 0.00002 0.00002 1.85655 A29 1.91904 0.00000 0.00000 0.00010 0.00010 1.91914 A30 1.91288 0.00000 0.00000 -0.00003 -0.00003 1.91285 A31 1.96608 0.00000 0.00000 -0.00017 -0.00017 1.96591 A32 1.91085 0.00000 0.00000 -0.00001 -0.00001 1.91084 A33 1.90815 0.00000 0.00000 0.00008 0.00008 1.90822 A34 1.91415 0.00000 0.00000 0.00003 0.00003 1.91419 A35 1.91630 0.00000 0.00000 0.00005 0.00005 1.91635 A36 1.84434 0.00000 0.00000 0.00004 0.00004 1.84438 A37 1.97407 0.00000 0.00000 0.00005 0.00005 1.97411 A38 1.97487 0.00000 0.00000 -0.00001 -0.00001 1.97486 A39 1.79971 0.00000 0.00000 -0.00008 -0.00008 1.79963 A40 1.86658 0.00000 0.00000 0.00001 0.00001 1.86659 A41 1.92997 0.00000 0.00000 0.00000 0.00000 1.92997 A42 1.91902 0.00000 0.00000 0.00004 0.00004 1.91906 A43 1.89266 0.00000 0.00000 -0.00001 -0.00001 1.89265 A44 1.89574 0.00000 0.00000 0.00002 0.00002 1.89576 A45 2.00487 0.00000 0.00000 -0.00002 -0.00002 2.00485 A46 1.86014 0.00000 0.00000 0.00000 0.00000 1.86014 A47 1.90204 0.00000 0.00000 -0.00003 -0.00003 1.90201 A48 1.90304 0.00000 0.00000 0.00004 0.00004 1.90308 A49 1.89862 0.00000 0.00000 0.00001 0.00001 1.89863 A50 1.90433 0.00000 0.00000 0.00001 0.00001 1.90434 A51 2.00772 0.00000 0.00000 -0.00002 -0.00002 2.00770 A52 1.86270 0.00000 0.00000 0.00000 0.00000 1.86270 A53 1.88662 0.00000 0.00000 0.00000 0.00000 1.88662 A54 1.89851 0.00000 0.00000 0.00000 0.00000 1.89851 A55 1.80299 0.00000 0.00000 -0.00001 -0.00001 1.80298 A56 1.98123 0.00000 0.00000 0.00005 0.00005 1.98128 A57 1.95526 0.00000 0.00000 0.00000 0.00000 1.95527 A58 1.93020 0.00000 0.00000 -0.00003 -0.00003 1.93016 A59 1.92607 0.00000 0.00000 0.00002 0.00002 1.92609 A60 1.86875 0.00000 0.00000 -0.00003 -0.00003 1.86872 D1 -2.28651 0.00001 0.00000 -0.00010 -0.00010 -2.28661 D2 1.20320 0.00000 0.00000 -0.00019 -0.00019 1.20301 D3 1.47704 0.00001 0.00000 -0.00011 -0.00011 1.47693 D4 -1.31643 0.00000 0.00000 -0.00021 -0.00021 -1.31664 D5 -3.10909 0.00000 0.00000 0.00014 0.00014 -3.10895 D6 -0.98310 0.00000 0.00000 0.00018 0.00018 -0.98292 D7 1.08914 0.00000 0.00000 0.00017 0.00017 1.08931 D8 0.62620 0.00000 0.00000 0.00010 0.00010 0.62629 D9 2.75219 0.00000 0.00000 0.00014 0.00014 2.75232 D10 -1.45876 0.00000 0.00000 0.00012 0.00012 -1.45864 D11 0.72839 0.00000 0.00000 -0.00007 -0.00007 0.72832 D12 -2.54159 0.00001 0.00000 0.00020 0.00020 -2.54139 D13 -2.62958 0.00000 0.00000 -0.00009 -0.00009 -2.62966 D14 0.38363 0.00000 0.00000 0.00019 0.00019 0.38382 D15 0.01786 0.00000 0.00000 0.00131 0.00131 0.01917 D16 -2.11691 0.00000 0.00000 0.00139 0.00139 -2.11552 D17 2.15345 0.00000 0.00000 0.00131 0.00131 2.15477 D18 2.95964 0.00000 0.00000 0.00131 0.00131 2.96095 D19 0.82486 0.00000 0.00000 0.00139 0.00139 0.82625 D20 -1.18796 0.00000 0.00000 0.00131 0.00131 -1.18665 D21 0.37944 0.00000 0.00000 -0.00002 -0.00002 0.37942 D22 3.07780 0.00000 0.00000 0.00001 0.00001 3.07781 D23 -2.62782 0.00000 0.00000 -0.00032 -0.00032 -2.62814 D24 0.07054 0.00000 0.00000 -0.00028 -0.00028 0.07025 D25 2.11785 0.00000 0.00000 -0.00168 -0.00168 2.11618 D26 -2.14547 0.00000 0.00000 -0.00169 -0.00169 -2.14716 D27 -0.01740 0.00000 0.00000 -0.00151 -0.00151 -0.01892 D28 -1.17743 -0.00001 0.00000 -0.00135 -0.00135 -1.17877 D29 0.84243 0.00000 0.00000 -0.00135 -0.00135 0.84108 D30 2.97050 0.00000 0.00000 -0.00118 -0.00118 2.96932 D31 1.05398 0.00000 0.00000 0.00012 0.00012 1.05410 D32 -3.13823 0.00000 0.00000 0.00010 0.00010 -3.13812 D33 -1.01891 0.00000 0.00000 0.00011 0.00011 -1.01880 D34 -1.61901 0.00000 0.00000 0.00003 0.00003 -1.61898 D35 0.47197 0.00000 0.00000 0.00001 0.00001 0.47198 D36 2.59128 0.00000 0.00000 0.00002 0.00002 2.59130 D37 -2.83607 0.00000 0.00000 0.00129 0.00129 -2.83477 D38 1.41248 0.00000 0.00000 0.00133 0.00133 1.41381 D39 -0.70229 0.00000 0.00000 0.00129 0.00129 -0.70100 D40 1.31732 0.00000 0.00000 0.00149 0.00149 1.31881 D41 -0.71731 0.00000 0.00000 0.00152 0.00152 -0.71579 D42 -2.83208 0.00000 0.00000 0.00149 0.00149 -2.83059 D43 -0.71379 0.00000 0.00000 0.00153 0.00153 -0.71226 D44 -2.74842 0.00000 0.00000 0.00156 0.00156 -2.74686 D45 1.41999 0.00000 0.00000 0.00153 0.00153 1.42152 D46 -3.05761 0.00000 0.00000 0.00018 0.00018 -3.05743 D47 -1.02136 0.00000 0.00000 0.00024 0.00024 -1.02111 D48 1.09398 0.00000 0.00000 0.00010 0.00010 1.09408 D49 -0.92641 0.00000 0.00000 0.00018 0.00018 -0.92622 D50 1.10985 0.00000 0.00000 0.00025 0.00025 1.11010 D51 -3.05800 0.00000 0.00000 0.00010 0.00010 -3.05789 D52 1.10966 0.00000 0.00000 0.00016 0.00016 1.10981 D53 -3.13727 0.00000 0.00000 0.00022 0.00022 -3.13705 D54 -1.02193 0.00000 0.00000 0.00008 0.00008 -1.02186 D55 -0.73136 0.00000 0.00000 -0.00140 -0.00140 -0.73276 D56 1.40155 0.00000 0.00000 -0.00151 -0.00151 1.40005 D57 -2.86235 0.00000 0.00000 -0.00141 -0.00141 -2.86377 D58 -2.86552 0.00000 0.00000 -0.00146 -0.00146 -2.86699 D59 -0.73261 0.00000 0.00000 -0.00157 -0.00157 -0.73418 D60 1.28667 0.00000 0.00000 -0.00148 -0.00148 1.28519 D61 1.38282 0.00000 0.00000 -0.00153 -0.00153 1.38129 D62 -2.76745 0.00000 0.00000 -0.00164 -0.00164 -2.76909 D63 -0.74818 0.00000 0.00000 -0.00155 -0.00155 -0.74972 D64 1.24923 0.00000 0.00000 -0.00006 -0.00006 1.24917 D65 -3.01899 0.00000 0.00000 -0.00005 -0.00005 -3.01904 D66 -0.88306 0.00000 0.00000 0.00000 0.00000 -0.88305 D67 -0.86595 0.00000 0.00000 -0.00007 -0.00007 -0.86601 D68 1.14902 0.00000 0.00000 -0.00006 -0.00006 1.14896 D69 -2.99823 0.00000 0.00000 -0.00001 -0.00001 -2.99824 D70 -2.92325 0.00000 0.00000 -0.00010 -0.00010 -2.92335 D71 -0.90828 0.00000 0.00000 -0.00009 -0.00009 -0.90838 D72 1.22765 0.00000 0.00000 -0.00004 -0.00004 1.22761 D73 -1.30298 0.00000 0.00000 0.00002 0.00002 -1.30296 D74 2.95434 0.00000 0.00000 0.00001 0.00001 2.95435 D75 0.81574 0.00000 0.00000 0.00002 0.00002 0.81576 D76 2.85300 0.00000 0.00000 0.00007 0.00007 2.85307 D77 0.82714 0.00000 0.00000 0.00006 0.00006 0.82720 D78 -1.31146 0.00000 0.00000 0.00006 0.00006 -1.31140 D79 0.82900 0.00000 0.00000 0.00007 0.00007 0.82907 D80 -1.19686 0.00000 0.00000 0.00005 0.00005 -1.19680 D81 2.94773 0.00000 0.00000 0.00006 0.00006 2.94779 D82 -0.79952 0.00000 0.00000 -0.00010 -0.00010 -0.79962 D83 -2.92519 0.00000 0.00000 -0.00014 -0.00014 -2.92533 D84 1.29350 0.00000 0.00000 -0.00010 -0.00010 1.29341 D85 1.32571 0.00000 0.00000 -0.00010 -0.00010 1.32561 D86 -0.79996 0.00000 0.00000 -0.00014 -0.00014 -0.80010 D87 -2.86445 0.00000 0.00000 -0.00010 -0.00010 -2.86455 D88 -2.94124 0.00000 0.00000 -0.00010 -0.00010 -2.94134 D89 1.21628 0.00000 0.00000 -0.00014 -0.00014 1.21614 D90 -0.84822 0.00000 0.00000 -0.00009 -0.00009 -0.84831 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003856 0.001800 NO RMS Displacement 0.000839 0.001200 YES Predicted change in Energy=-3.958046D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206774 -1.039547 -0.866698 2 6 0 1.098102 -0.844009 -0.917646 3 6 0 0.534739 0.405190 -0.618377 4 6 0 -0.831335 0.345601 -0.891376 5 1 0 -1.786950 -1.483568 -1.661440 6 1 0 0.832527 -1.420542 -1.798921 7 6 0 1.279700 1.515327 0.048144 8 1 0 1.279204 2.409870 -0.606355 9 1 0 0.745240 1.815199 0.972879 10 6 0 2.723402 1.104815 0.384804 11 1 0 3.146454 1.794726 1.136588 12 1 0 3.357823 1.200802 -0.517318 13 6 0 2.778351 -0.341145 0.900230 14 1 0 3.805338 -0.593895 1.219002 15 1 0 2.139940 -0.437133 1.799548 16 6 0 2.304145 -1.331738 -0.177458 17 1 0 3.127600 -1.523804 -0.896943 18 1 0 2.077538 -2.313300 0.287845 19 6 0 -1.496965 -1.481365 0.531146 20 1 0 -1.758232 -2.549229 0.601621 21 1 0 -0.654091 -1.309451 1.224998 22 6 0 -2.715853 -0.588638 0.939855 23 1 0 -3.606465 -0.936996 0.384378 24 1 0 -2.928852 -0.751753 2.010845 25 6 0 -2.526398 0.926364 0.687887 26 1 0 -1.841039 1.332271 1.455822 27 1 0 -3.494562 1.439086 0.823239 28 6 0 -1.953029 1.296619 -0.719518 29 1 0 -1.641424 2.353614 -0.745329 30 1 0 -2.728701 1.167848 -1.496869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.313717 0.000000 3 C 2.276356 1.402654 0.000000 4 C 1.435339 2.266846 1.394359 0.000000 5 H 1.079525 3.047260 3.169484 2.202739 0.000000 6 H 2.274411 1.086079 2.194462 2.590625 2.623839 7 C 3.680607 2.555815 1.493861 2.589870 4.617401 8 H 4.259852 3.273748 2.138484 2.965943 5.066889 9 H 3.917139 3.281765 2.136477 2.849694 4.922753 10 C 4.648745 2.852348 2.507208 3.852428 5.588392 11 H 5.567482 3.921549 3.439734 4.694189 6.550928 12 H 5.096742 3.073736 2.934794 4.291892 5.914690 13 C 4.414864 2.526021 2.810156 4.087947 5.358102 14 H 5.447020 3.457882 3.882132 5.180259 6.353122 15 H 4.321142 2.938386 3.022008 4.084387 5.337970 16 C 3.589844 1.496762 2.518358 3.626897 4.354574 17 H 4.361447 2.140423 3.243693 4.378112 4.973819 18 H 3.707037 2.138064 3.254482 4.113618 4.407089 19 C 1.494450 3.039670 3.001385 2.409240 2.211680 20 H 2.176972 3.657129 3.933790 3.386476 2.501580 21 H 2.180252 2.806731 2.784123 2.692518 3.105674 22 C 2.396721 4.249915 3.739269 2.788839 2.903532 23 H 2.708177 4.882302 4.467276 3.312696 2.791907 24 H 3.365803 4.980053 4.499754 3.745217 3.914737 25 C 2.832481 4.341539 3.368755 2.388430 3.445852 26 H 3.379632 4.359827 3.287264 2.739044 4.201095 27 H 3.772728 5.416250 4.402552 3.350879 4.198985 28 C 2.456874 3.732418 2.644592 1.480597 2.940109 29 H 3.423038 4.214201 2.923723 2.170182 3.947709 30 H 2.754264 4.362052 3.464598 2.154695 2.818509 6 7 8 9 10 6 H 0.000000 7 C 3.497277 0.000000 8 H 4.036557 1.108412 0.000000 9 H 4.261516 1.109372 1.769953 0.000000 10 C 3.836860 1.538225 2.184325 2.182568 0.000000 11 H 4.930459 2.178886 2.627333 2.406875 1.104595 12 H 3.858896 2.176527 2.406332 3.069814 1.107036 13 C 3.498106 2.533475 3.476396 2.964564 1.536061 14 H 4.316111 3.492645 4.328497 3.902372 2.179928 15 H 3.952898 2.760349 3.825528 2.775169 2.172448 16 C 2.191504 3.034166 3.903087 3.695493 2.535489 17 H 2.468114 3.680250 4.356007 4.507861 2.952268 18 H 2.588756 3.918211 4.872911 4.391900 3.479949 19 C 3.295367 4.113796 4.913525 4.011228 4.951892 20 H 3.707906 5.104506 5.939519 5.045140 5.786544 21 H 3.371418 3.619931 4.574367 3.432948 4.235807 22 C 4.558943 4.602854 5.228986 4.214107 5.723755 23 H 4.970439 5.477367 6.004401 5.182495 6.651031 24 H 5.395328 5.167567 5.878208 4.600605 6.167563 25 C 4.793179 3.904168 4.284677 3.402186 5.261569 26 H 5.031828 3.428422 3.892263 2.674938 4.693926 27 H 5.811789 4.837371 5.076908 4.259081 6.242358 28 C 4.038242 3.329816 3.420448 3.227041 4.808880 29 H 4.634085 3.140906 2.924473 2.989699 4.678505 30 H 4.412862 4.309882 4.289398 4.311263 5.768024 11 12 13 14 15 11 H 0.000000 12 H 1.769979 0.000000 13 C 2.180209 2.173208 0.000000 14 H 2.479199 2.536931 1.104627 0.000000 15 H 2.536490 3.087708 1.107047 1.770638 0.000000 16 C 3.494421 2.763965 1.538687 2.179012 2.176197 17 H 3.892074 2.760543 2.179561 2.408586 3.070405 18 H 4.328836 3.825746 2.180722 2.609349 2.410216 19 C 5.714952 5.644667 4.440118 5.419886 3.990782 20 H 6.573590 6.441178 5.054244 5.929402 4.592572 21 H 4.907940 5.043064 3.581166 4.516477 2.982894 22 C 6.331333 6.497307 5.499919 6.527165 4.933635 23 H 7.323254 7.340610 6.433274 7.466535 5.939170 24 H 6.645166 7.051692 5.828741 6.782422 5.082940 25 C 5.756443 6.012645 5.458208 6.533311 4.986945 26 H 5.019050 5.562260 4.944468 5.970575 4.370026 27 H 6.657910 6.986347 6.521088 7.588028 6.018387 28 C 5.449585 5.315564 5.262301 6.363230 5.109206 29 H 5.174722 5.135507 5.431759 6.497201 5.344472 30 H 6.468811 6.164932 6.192800 7.292007 6.094751 16 17 18 19 20 16 C 0.000000 17 H 1.110237 0.000000 18 H 1.109649 1.769084 0.000000 19 C 3.869489 4.840231 3.678094 0.000000 20 H 4.311862 5.212345 3.855807 1.101617 0.000000 21 H 3.273918 4.341632 3.057411 1.105179 1.773351 22 C 5.196246 6.196314 5.135774 1.565150 2.208021 23 H 5.950361 6.879953 5.849053 2.183546 2.462206 24 H 5.701693 6.762536 5.520062 2.184524 2.566551 25 C 5.402036 6.362602 5.643729 2.623254 3.560515 26 H 5.191059 6.195162 5.478102 2.981604 3.975243 27 H 6.504142 7.455921 6.739090 3.550317 4.355527 28 C 5.032457 5.813695 5.503795 3.080479 4.071106 29 H 5.428795 6.148247 6.056253 4.044419 5.085842 30 H 5.772202 6.473111 6.197058 3.556452 4.377457 21 22 23 24 25 21 H 0.000000 22 C 2.202667 0.000000 23 H 3.092229 1.105937 0.000000 24 H 2.470449 1.104081 1.771686 0.000000 25 C 2.965281 1.547454 2.175034 2.174457 0.000000 26 H 2.905309 2.172882 3.068272 2.415480 1.106437 27 H 3.972926 2.175236 2.418861 2.555429 1.103877 28 C 3.501426 2.624808 2.990230 3.550062 1.564171 29 H 4.274934 3.556837 3.995715 4.347099 2.207789 30 H 4.224876 3.003836 2.956337 4.003622 2.207351 26 27 28 29 30 26 H 0.000000 27 H 1.773615 0.000000 28 C 2.178513 2.185570 0.000000 29 H 2.434760 2.594395 1.102271 0.000000 30 H 3.087614 2.458253 1.105678 1.775676 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 -1.206761 -1.039544 -0.866693 2 6 0 1.098113 -0.843981 -0.917641 3 6 0 0.534736 0.405212 -0.618372 4 6 0 -0.831337 0.345608 -0.891371 5 1 0 -1.786932 -1.483572 -1.661435 6 1 0 0.832544 -1.420518 -1.798916 7 6 0 1.279685 1.515356 0.048149 8 1 0 1.279179 2.409900 -0.606350 9 1 0 0.745222 1.815223 0.972884 10 6 0 2.723392 1.104860 0.384809 11 1 0 3.146436 1.794776 1.136593 12 1 0 3.357812 1.200855 -0.517313 13 6 0 2.778356 -0.341099 0.900235 14 1 0 3.805346 -0.593838 1.219007 15 1 0 2.139946 -0.437094 1.799553 16 6 0 2.304161 -1.331697 -0.177453 17 1 0 3.127618 -1.523754 -0.896938 18 1 0 2.077564 -2.313261 0.287850 19 6 0 -1.496947 -1.481366 0.531151 20 1 0 -1.758202 -2.549233 0.601626 21 1 0 -0.654075 -1.309442 1.225003 22 6 0 -2.715845 -0.588652 0.939860 23 1 0 -3.606453 -0.937020 0.384383 24 1 0 -2.928842 -0.751770 2.010850 25 6 0 -2.526407 0.926352 0.687892 26 1 0 -1.841052 1.332267 1.455827 27 1 0 -3.494576 1.439064 0.823244 28 6 0 -1.953042 1.296613 -0.719513 29 1 0 -1.641448 2.353612 -0.745324 30 1 0 -2.728712 1.167834 -1.496864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7132273 0.6686607 0.5901920 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 416.2560701884 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\DIene TS Opt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000013 -0.000003 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) = 0.880360197207E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-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 -0.000000016 0.000000017 0.000000027 2 6 -0.000000025 -0.000000011 -0.000000028 3 6 -0.000000036 -0.000000008 -0.000000020 4 6 0.000000031 0.000000003 -0.000000026 5 1 0.000000001 -0.000000006 -0.000000005 6 1 0.000000005 0.000000022 0.000000008 7 6 -0.000000004 0.000000021 -0.000000032 8 1 0.000000002 -0.000000005 0.000000007 9 1 -0.000000003 -0.000000008 -0.000000005 10 6 0.000000019 0.000000027 0.000000063 11 1 -0.000000004 -0.000000007 0.000000000 12 1 0.000000003 -0.000000002 0.000000007 13 6 0.000000058 0.000000017 -0.000000006 14 1 0.000000001 0.000000003 -0.000000013 15 1 0.000000011 0.000000004 0.000000009 16 6 -0.000000017 -0.000000049 0.000000004 17 1 -0.000000010 -0.000000006 0.000000002 18 1 -0.000000006 0.000000005 0.000000007 19 6 0.000000002 -0.000000007 0.000000000 20 1 0.000000001 0.000000001 0.000000002 21 1 -0.000000001 -0.000000001 -0.000000001 22 6 0.000000002 0.000000001 -0.000000003 23 1 -0.000000001 -0.000000001 0.000000000 24 1 0.000000001 -0.000000001 0.000000002 25 6 -0.000000004 0.000000003 0.000000001 26 1 -0.000000001 0.000000000 0.000000000 27 1 0.000000000 -0.000000002 0.000000004 28 6 -0.000000008 -0.000000008 0.000000002 29 1 0.000000001 -0.000000001 0.000000001 30 1 0.000000000 0.000000001 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000063 RMS 0.000000015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000009 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 --- -0.20708 0.00098 0.00227 0.00292 0.00450 Eigenvalues --- 0.00793 0.01072 0.01344 0.01451 0.02079 Eigenvalues --- 0.02123 0.02545 0.02895 0.03055 0.03061 Eigenvalues --- 0.03074 0.03118 0.03231 0.03346 0.03389 Eigenvalues --- 0.03483 0.03567 0.03795 0.03905 0.04357 Eigenvalues --- 0.04556 0.05099 0.05517 0.05911 0.05953 Eigenvalues --- 0.06309 0.06420 0.06629 0.06833 0.06964 Eigenvalues --- 0.06978 0.07273 0.07494 0.07625 0.07816 Eigenvalues --- 0.08020 0.09227 0.09486 0.09502 0.09635 Eigenvalues --- 0.10843 0.11464 0.14010 0.15046 0.15513 Eigenvalues --- 0.15813 0.16085 0.17435 0.24110 0.24201 Eigenvalues --- 0.24487 0.24843 0.25289 0.25357 0.25375 Eigenvalues --- 0.25403 0.25451 0.25479 0.25595 0.25663 Eigenvalues --- 0.26152 0.26446 0.26947 0.26985 0.27457 Eigenvalues --- 0.27572 0.28920 0.31980 0.32496 0.34742 Eigenvalues --- 0.35605 0.35994 0.36628 0.39056 0.42005 Eigenvalues --- 0.43650 0.44475 0.53428 0.67743 Eigenvectors required to have negative eigenvalues: A10 A7 A12 A9 R7 1 -0.43992 -0.37665 0.33735 0.28210 -0.25934 D3 R4 D11 R1 D4 1 0.23410 0.21348 0.17816 0.16506 0.14551 RFO step: Lambda0=2.720046410D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71240 0.00000 0.00000 0.00000 0.00000 2.71240 R2 2.04001 0.00000 0.00000 0.00000 0.00000 2.04001 R3 2.82410 0.00000 0.00000 0.00000 0.00000 2.82410 R4 2.65063 0.00000 0.00000 0.00000 0.00000 2.65063 R5 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R6 2.82847 0.00000 0.00000 0.00000 0.00000 2.82847 R7 2.63496 0.00000 0.00000 0.00000 0.00000 2.63496 R8 2.82299 0.00000 0.00000 0.00000 0.00000 2.82299 R9 2.79792 0.00000 0.00000 0.00000 0.00000 2.79792 R10 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 R11 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 R12 2.90682 0.00000 0.00000 0.00000 0.00000 2.90682 R13 2.08738 0.00000 0.00000 0.00000 0.00000 2.08738 R14 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 R15 2.90274 0.00000 0.00000 0.00000 0.00000 2.90273 R16 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 R17 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 R18 2.90770 0.00000 0.00000 0.00000 0.00000 2.90770 R19 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 R20 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 R21 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 R22 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 R23 2.95771 0.00000 0.00000 0.00000 0.00000 2.95771 R24 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 R25 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 R26 2.92426 0.00000 0.00000 0.00000 0.00000 2.92426 R27 2.09086 0.00000 0.00000 0.00000 0.00000 2.09086 R28 2.08603 0.00000 0.00000 0.00000 0.00000 2.08603 R29 2.95585 0.00000 0.00000 0.00000 0.00000 2.95585 R30 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 R31 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A1 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A2 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A3 2.05177 0.00000 0.00000 0.00000 0.00000 2.05177 A4 2.15038 0.00000 0.00000 0.00000 0.00000 2.15038 A5 2.10403 0.00000 0.00000 0.00000 0.00000 2.10403 A6 2.01012 0.00000 0.00000 0.00000 0.00000 2.01012 A7 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A8 2.16125 0.00000 0.00000 0.00000 0.00000 2.16125 A9 2.22393 0.00000 0.00000 0.00000 0.00000 2.22393 A10 1.86935 0.00000 0.00000 0.00000 0.00000 1.86935 A11 2.00391 0.00000 0.00000 0.00000 0.00000 2.00391 A12 2.33512 0.00000 0.00000 0.00000 0.00000 2.33512 A13 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A14 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A15 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A16 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 A17 1.92307 0.00000 0.00000 0.00000 0.00000 1.92307 A18 1.91970 0.00000 0.00000 0.00000 0.00000 1.91970 A19 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A20 1.91386 0.00000 0.00000 0.00000 0.00000 1.91386 A21 1.93717 0.00000 0.00000 0.00000 0.00000 1.93717 A22 1.85561 0.00000 0.00000 0.00000 0.00000 1.85561 A23 1.92396 0.00000 0.00000 0.00000 0.00000 1.92396 A24 1.91193 0.00000 0.00000 0.00000 0.00000 1.91193 A25 1.92355 0.00000 0.00000 0.00000 0.00000 1.92355 A26 1.91089 0.00000 0.00000 0.00000 0.00000 1.91089 A27 1.93905 0.00000 0.00000 0.00000 0.00000 1.93905 A28 1.85655 0.00000 0.00000 0.00000 0.00000 1.85655 A29 1.91914 0.00000 0.00000 0.00000 0.00000 1.91914 A30 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A31 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A32 1.91084 0.00000 0.00000 0.00000 0.00000 1.91084 A33 1.90822 0.00000 0.00000 0.00000 0.00000 1.90822 A34 1.91419 0.00000 0.00000 0.00000 0.00000 1.91418 A35 1.91635 0.00000 0.00000 0.00000 0.00000 1.91635 A36 1.84438 0.00000 0.00000 0.00000 0.00000 1.84438 A37 1.97411 0.00000 0.00000 0.00000 0.00000 1.97411 A38 1.97486 0.00000 0.00000 0.00000 0.00000 1.97486 A39 1.79963 0.00000 0.00000 0.00000 0.00000 1.79963 A40 1.86659 0.00000 0.00000 0.00000 0.00000 1.86659 A41 1.92997 0.00000 0.00000 0.00000 0.00000 1.92997 A42 1.91906 0.00000 0.00000 0.00000 0.00000 1.91906 A43 1.89265 0.00000 0.00000 0.00000 0.00000 1.89265 A44 1.89576 0.00000 0.00000 0.00000 0.00000 1.89576 A45 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A46 1.86014 0.00000 0.00000 0.00000 0.00000 1.86014 A47 1.90201 0.00000 0.00000 0.00000 0.00000 1.90201 A48 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A49 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A50 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A51 2.00770 0.00000 0.00000 0.00000 0.00000 2.00770 A52 1.86270 0.00000 0.00000 0.00000 0.00000 1.86270 A53 1.88662 0.00000 0.00000 0.00000 0.00000 1.88662 A54 1.89851 0.00000 0.00000 0.00000 0.00000 1.89851 A55 1.80298 0.00000 0.00000 0.00000 0.00000 1.80298 A56 1.98128 0.00000 0.00000 0.00000 0.00000 1.98128 A57 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A58 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A59 1.92609 0.00000 0.00000 0.00000 0.00000 1.92609 A60 1.86872 0.00000 0.00000 0.00000 0.00000 1.86872 D1 -2.28661 0.00000 0.00000 0.00000 0.00000 -2.28661 D2 1.20301 0.00000 0.00000 0.00000 0.00000 1.20301 D3 1.47693 0.00000 0.00000 0.00000 0.00000 1.47693 D4 -1.31664 0.00000 0.00000 0.00000 0.00000 -1.31664 D5 -3.10895 0.00000 0.00000 0.00000 0.00000 -3.10895 D6 -0.98292 0.00000 0.00000 0.00000 0.00000 -0.98292 D7 1.08931 0.00000 0.00000 0.00000 0.00000 1.08931 D8 0.62629 0.00000 0.00000 0.00000 0.00000 0.62629 D9 2.75232 0.00000 0.00000 0.00000 0.00000 2.75232 D10 -1.45864 0.00000 0.00000 0.00000 0.00000 -1.45864 D11 0.72832 0.00000 0.00000 0.00000 0.00000 0.72832 D12 -2.54139 0.00000 0.00000 0.00000 0.00000 -2.54139 D13 -2.62966 0.00000 0.00000 0.00000 0.00000 -2.62966 D14 0.38382 0.00000 0.00000 0.00000 0.00000 0.38382 D15 0.01917 0.00000 0.00000 0.00000 0.00000 0.01917 D16 -2.11552 0.00000 0.00000 0.00000 0.00000 -2.11552 D17 2.15477 0.00000 0.00000 0.00000 0.00000 2.15476 D18 2.96095 0.00000 0.00000 0.00000 0.00000 2.96094 D19 0.82625 0.00000 0.00000 0.00000 0.00000 0.82625 D20 -1.18665 0.00000 0.00000 0.00000 0.00000 -1.18665 D21 0.37942 0.00000 0.00000 0.00000 0.00000 0.37942 D22 3.07781 0.00000 0.00000 0.00000 0.00000 3.07781 D23 -2.62814 0.00000 0.00000 0.00000 0.00000 -2.62814 D24 0.07025 0.00000 0.00000 0.00000 0.00000 0.07025 D25 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 D26 -2.14716 0.00000 0.00000 0.00000 0.00000 -2.14716 D27 -0.01892 0.00000 0.00000 0.00000 0.00000 -0.01891 D28 -1.17877 0.00000 0.00000 0.00000 0.00000 -1.17877 D29 0.84108 0.00000 0.00000 0.00000 0.00000 0.84108 D30 2.96932 0.00000 0.00000 0.00000 0.00000 2.96932 D31 1.05410 0.00000 0.00000 0.00000 0.00000 1.05410 D32 -3.13812 0.00000 0.00000 0.00000 0.00000 -3.13812 D33 -1.01880 0.00000 0.00000 0.00000 0.00000 -1.01880 D34 -1.61898 0.00000 0.00000 0.00000 0.00000 -1.61898 D35 0.47198 0.00000 0.00000 0.00000 0.00000 0.47198 D36 2.59130 0.00000 0.00000 0.00000 0.00000 2.59130 D37 -2.83477 0.00000 0.00000 0.00000 0.00000 -2.83478 D38 1.41381 0.00000 0.00000 0.00000 0.00000 1.41381 D39 -0.70100 0.00000 0.00000 0.00000 0.00000 -0.70100 D40 1.31881 0.00000 0.00000 0.00000 0.00000 1.31881 D41 -0.71579 0.00000 0.00000 0.00000 0.00000 -0.71579 D42 -2.83059 0.00000 0.00000 0.00000 0.00000 -2.83060 D43 -0.71226 0.00000 0.00000 0.00000 0.00000 -0.71226 D44 -2.74686 0.00000 0.00000 0.00000 0.00000 -2.74686 D45 1.42152 0.00000 0.00000 0.00000 0.00000 1.42152 D46 -3.05743 0.00000 0.00000 0.00000 0.00000 -3.05744 D47 -1.02111 0.00000 0.00000 0.00000 0.00000 -1.02112 D48 1.09408 0.00000 0.00000 0.00000 0.00000 1.09408 D49 -0.92622 0.00000 0.00000 0.00000 0.00000 -0.92622 D50 1.11010 0.00000 0.00000 0.00000 0.00000 1.11010 D51 -3.05789 0.00000 0.00000 0.00000 0.00000 -3.05789 D52 1.10981 0.00000 0.00000 0.00000 0.00000 1.10981 D53 -3.13705 0.00000 0.00000 0.00000 0.00000 -3.13705 D54 -1.02186 0.00000 0.00000 0.00000 0.00000 -1.02186 D55 -0.73276 0.00000 0.00000 0.00000 0.00000 -0.73275 D56 1.40005 0.00000 0.00000 0.00000 0.00000 1.40005 D57 -2.86377 0.00000 0.00000 0.00000 0.00000 -2.86376 D58 -2.86699 0.00000 0.00000 0.00000 0.00000 -2.86698 D59 -0.73418 0.00000 0.00000 0.00000 0.00000 -0.73417 D60 1.28519 0.00000 0.00000 0.00000 0.00000 1.28519 D61 1.38129 0.00000 0.00000 0.00000 0.00000 1.38129 D62 -2.76909 0.00000 0.00000 0.00000 0.00000 -2.76909 D63 -0.74972 0.00000 0.00000 0.00000 0.00000 -0.74972 D64 1.24917 0.00000 0.00000 0.00000 0.00000 1.24917 D65 -3.01904 0.00000 0.00000 0.00000 0.00000 -3.01904 D66 -0.88305 0.00000 0.00000 0.00000 0.00000 -0.88305 D67 -0.86601 0.00000 0.00000 0.00000 0.00000 -0.86601 D68 1.14896 0.00000 0.00000 0.00000 0.00000 1.14896 D69 -2.99824 0.00000 0.00000 0.00000 0.00000 -2.99824 D70 -2.92335 0.00000 0.00000 0.00000 0.00000 -2.92335 D71 -0.90838 0.00000 0.00000 0.00000 0.00000 -0.90838 D72 1.22761 0.00000 0.00000 0.00000 0.00000 1.22761 D73 -1.30296 0.00000 0.00000 0.00000 0.00000 -1.30296 D74 2.95435 0.00000 0.00000 0.00000 0.00000 2.95435 D75 0.81576 0.00000 0.00000 0.00000 0.00000 0.81576 D76 2.85307 0.00000 0.00000 0.00000 0.00000 2.85307 D77 0.82720 0.00000 0.00000 0.00000 0.00000 0.82720 D78 -1.31140 0.00000 0.00000 0.00000 0.00000 -1.31140 D79 0.82907 0.00000 0.00000 0.00000 0.00000 0.82907 D80 -1.19680 0.00000 0.00000 0.00000 0.00000 -1.19681 D81 2.94779 0.00000 0.00000 0.00000 0.00000 2.94779 D82 -0.79962 0.00000 0.00000 0.00000 0.00000 -0.79962 D83 -2.92533 0.00000 0.00000 0.00000 0.00000 -2.92533 D84 1.29341 0.00000 0.00000 0.00000 0.00000 1.29341 D85 1.32561 0.00000 0.00000 0.00000 0.00000 1.32561 D86 -0.80010 0.00000 0.00000 0.00000 0.00000 -0.80010 D87 -2.86455 0.00000 0.00000 0.00000 0.00000 -2.86455 D88 -2.94134 0.00000 0.00000 0.00000 0.00000 -2.94134 D89 1.21614 0.00000 0.00000 0.00000 0.00000 1.21614 D90 -0.84831 0.00000 0.00000 0.00000 0.00000 -0.84831 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-3.394681D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4353 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0795 -DE/DX = 0.0 ! ! R3 R(1,19) 1.4945 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4027 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0861 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4968 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,7) 1.4939 -DE/DX = 0.0 ! ! R9 R(4,28) 1.4806 -DE/DX = 0.0 ! ! R10 R(7,8) 1.1084 -DE/DX = 0.0 ! ! R11 R(7,9) 1.1094 -DE/DX = 0.0 ! ! R12 R(7,10) 1.5382 -DE/DX = 0.0 ! ! R13 R(10,11) 1.1046 -DE/DX = 0.0 ! ! R14 R(10,12) 1.107 -DE/DX = 0.0 ! ! R15 R(10,13) 1.5361 -DE/DX = 0.0 ! ! R16 R(13,14) 1.1046 -DE/DX = 0.0 ! ! R17 R(13,15) 1.107 -DE/DX = 0.0 ! ! R18 R(13,16) 1.5387 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1102 -DE/DX = 0.0 ! ! R20 R(16,18) 1.1096 -DE/DX = 0.0 ! ! R21 R(19,20) 1.1016 -DE/DX = 0.0 ! ! R22 R(19,21) 1.1052 -DE/DX = 0.0 ! ! R23 R(19,22) 1.5652 -DE/DX = 0.0 ! ! R24 R(22,23) 1.1059 -DE/DX = 0.0 ! ! R25 R(22,24) 1.1041 -DE/DX = 0.0 ! ! R26 R(22,25) 1.5475 -DE/DX = 0.0 ! ! R27 R(25,26) 1.1064 -DE/DX = 0.0 ! ! R28 R(25,27) 1.1039 -DE/DX = 0.0 ! ! R29 R(25,28) 1.5642 -DE/DX = 0.0 ! ! R30 R(28,29) 1.1023 -DE/DX = 0.0 ! ! R31 R(28,30) 1.1057 -DE/DX = 0.0 ! ! A1 A(4,1,5) 121.658 -DE/DX = 0.0 ! ! A2 A(4,1,19) 110.6204 -DE/DX = 0.0 ! ! A3 A(5,1,19) 117.558 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.2078 -DE/DX = 0.0 ! ! A5 A(3,2,16) 120.5523 -DE/DX = 0.0 ! ! A6 A(6,2,16) 115.1714 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2799 -DE/DX = 0.0 ! ! A8 A(2,3,7) 123.8304 -DE/DX = 0.0 ! ! A9 A(4,3,7) 127.4219 -DE/DX = 0.0 ! ! A10 A(1,4,3) 107.1058 -DE/DX = 0.0 ! ! A11 A(1,4,28) 114.8157 -DE/DX = 0.0 ! ! A12 A(3,4,28) 133.7927 -DE/DX = 0.0 ! ! A13 A(3,7,8) 109.6372 -DE/DX = 0.0 ! ! A14 A(3,7,9) 109.4231 -DE/DX = 0.0 ! ! A15 A(3,7,10) 111.5533 -DE/DX = 0.0 ! ! A16 A(8,7,9) 105.8929 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.184 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.9906 -DE/DX = 0.0 ! ! A19 A(7,10,11) 109.9824 -DE/DX = 0.0 ! ! A20 A(7,10,12) 109.6562 -DE/DX = 0.0 ! ! A21 A(7,10,13) 110.9918 -DE/DX = 0.0 ! ! A22 A(11,10,12) 106.3185 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.235 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.5458 -DE/DX = 0.0 ! ! A25 A(10,13,14) 110.2111 -DE/DX = 0.0 ! ! A26 A(10,13,15) 109.4861 -DE/DX = 0.0 ! ! A27 A(10,13,16) 111.0993 -DE/DX = 0.0 ! ! A28 A(14,13,15) 106.3724 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.9586 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.5983 -DE/DX = 0.0 ! ! A31 A(2,16,13) 112.6381 -DE/DX = 0.0 ! ! A32 A(2,16,17) 109.483 -DE/DX = 0.0 ! ! A33 A(2,16,18) 109.3331 -DE/DX = 0.0 ! ! A34 A(13,16,17) 109.6747 -DE/DX = 0.0 ! ! A35 A(13,16,18) 109.799 -DE/DX = 0.0 ! ! A36 A(17,16,18) 105.675 -DE/DX = 0.0 ! ! A37 A(1,19,20) 113.1084 -DE/DX = 0.0 ! ! A38 A(1,19,21) 113.1509 -DE/DX = 0.0 ! ! A39 A(1,19,22) 103.1114 -DE/DX = 0.0 ! ! A40 A(20,19,21) 106.9478 -DE/DX = 0.0 ! ! A41 A(20,19,22) 110.579 -DE/DX = 0.0 ! ! A42 A(21,19,22) 109.954 -DE/DX = 0.0 ! ! A43 A(19,22,23) 108.4406 -DE/DX = 0.0 ! ! A44 A(19,22,24) 108.6192 -DE/DX = 0.0 ! ! A45 A(19,22,25) 114.8695 -DE/DX = 0.0 ! ! A46 A(23,22,24) 106.578 -DE/DX = 0.0 ! ! A47 A(23,22,25) 108.9773 -DE/DX = 0.0 ! ! A48 A(24,22,25) 109.0387 -DE/DX = 0.0 ! ! A49 A(22,25,26) 108.7834 -DE/DX = 0.0 ! ! A50 A(22,25,27) 109.1104 -DE/DX = 0.0 ! ! A51 A(22,25,28) 115.0325 -DE/DX = 0.0 ! ! A52 A(26,25,27) 106.7249 -DE/DX = 0.0 ! ! A53 A(26,25,28) 108.0954 -DE/DX = 0.0 ! ! A54 A(27,25,28) 108.7765 -DE/DX = 0.0 ! ! A55 A(4,28,25) 103.3032 -DE/DX = 0.0 ! ! A56 A(4,28,29) 113.5189 -DE/DX = 0.0 ! ! A57 A(4,28,30) 112.0285 -DE/DX = 0.0 ! ! A58 A(25,28,29) 110.5902 -DE/DX = 0.0 ! ! A59 A(25,28,30) 110.3568 -DE/DX = 0.0 ! ! A60 A(29,28,30) 107.0698 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -131.0132 -DE/DX = 0.0 ! ! D2 D(5,1,4,28) 68.9271 -DE/DX = 0.0 ! ! D3 D(19,1,4,3) 84.6217 -DE/DX = 0.0 ! ! D4 D(19,1,4,28) -75.4379 -DE/DX = 0.0 ! ! D5 D(4,1,19,20) -178.1297 -DE/DX = 0.0 ! ! D6 D(4,1,19,21) -56.3171 -DE/DX = 0.0 ! ! D7 D(4,1,19,22) 62.4128 -DE/DX = 0.0 ! ! D8 D(5,1,19,20) 35.8838 -DE/DX = 0.0 ! ! D9 D(5,1,19,21) 157.6964 -DE/DX = 0.0 ! ! D10 D(5,1,19,22) -83.5737 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) 41.7297 -DE/DX = 0.0 ! ! D12 D(6,2,3,7) -145.6107 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) -150.6686 -DE/DX = 0.0 ! ! D14 D(16,2,3,7) 21.991 -DE/DX = 0.0 ! ! D15 D(3,2,16,13) 1.0985 -DE/DX = 0.0 ! ! D16 D(3,2,16,17) -121.2104 -DE/DX = 0.0 ! ! D17 D(3,2,16,18) 123.459 -DE/DX = 0.0 ! ! D18 D(6,2,16,13) 169.6497 -DE/DX = 0.0 ! ! D19 D(6,2,16,17) 47.3408 -DE/DX = 0.0 ! ! D20 D(6,2,16,18) -67.9898 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) 21.7389 -DE/DX = 0.0 ! ! D22 D(2,3,4,28) 176.3455 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) -150.5813 -DE/DX = 0.0 ! ! D24 D(7,3,4,28) 4.0253 -DE/DX = 0.0 ! ! D25 D(2,3,7,8) 121.2479 -DE/DX = 0.0 ! ! D26 D(2,3,7,9) -123.0233 -DE/DX = 0.0 ! ! D27 D(2,3,7,10) -1.0838 -DE/DX = 0.0 ! ! D28 D(4,3,7,8) -67.5387 -DE/DX = 0.0 ! ! D29 D(4,3,7,9) 48.1901 -DE/DX = 0.0 ! ! D30 D(4,3,7,10) 170.1296 -DE/DX = 0.0 ! ! D31 D(1,4,28,25) 60.3957 -DE/DX = 0.0 ! ! D32 D(1,4,28,29) -179.8011 -DE/DX = 0.0 ! ! D33 D(1,4,28,30) -58.3731 -DE/DX = 0.0 ! ! D34 D(3,4,28,25) -92.7607 -DE/DX = 0.0 ! ! D35 D(3,4,28,29) 27.0425 -DE/DX = 0.0 ! ! D36 D(3,4,28,30) 148.4705 -DE/DX = 0.0 ! ! D37 D(3,7,10,11) -162.4206 -DE/DX = 0.0 ! ! D38 D(3,7,10,12) 81.0052 -DE/DX = 0.0 ! ! D39 D(3,7,10,13) -40.1641 -DE/DX = 0.0 ! ! D40 D(8,7,10,11) 75.5624 -DE/DX = 0.0 ! ! D41 D(8,7,10,12) -41.0118 -DE/DX = 0.0 ! ! D42 D(8,7,10,13) -162.1811 -DE/DX = 0.0 ! ! D43 D(9,7,10,11) -40.8093 -DE/DX = 0.0 ! ! D44 D(9,7,10,12) -157.3835 -DE/DX = 0.0 ! ! D45 D(9,7,10,13) 81.4472 -DE/DX = 0.0 ! ! D46 D(7,10,13,14) -175.1781 -DE/DX = 0.0 ! ! D47 D(7,10,13,15) -58.5056 -DE/DX = 0.0 ! ! D48 D(7,10,13,16) 62.6862 -DE/DX = 0.0 ! ! D49 D(11,10,13,14) -53.0686 -DE/DX = 0.0 ! ! D50 D(11,10,13,15) 63.6039 -DE/DX = 0.0 ! ! D51 D(11,10,13,16) -175.2043 -DE/DX = 0.0 ! ! D52 D(12,10,13,14) 63.5877 -DE/DX = 0.0 ! ! D53 D(12,10,13,15) -179.7398 -DE/DX = 0.0 ! ! D54 D(12,10,13,16) -58.5481 -DE/DX = 0.0 ! ! D55 D(10,13,16,2) -41.984 -DE/DX = 0.0 ! ! D56 D(10,13,16,17) 80.2169 -DE/DX = 0.0 ! ! D57 D(10,13,16,18) -164.0818 -DE/DX = 0.0 ! ! D58 D(14,13,16,2) -164.2663 -DE/DX = 0.0 ! ! D59 D(14,13,16,17) -42.0654 -DE/DX = 0.0 ! ! D60 D(14,13,16,18) 73.6359 -DE/DX = 0.0 ! ! D61 D(15,13,16,2) 79.1418 -DE/DX = 0.0 ! ! D62 D(15,13,16,17) -158.6573 -DE/DX = 0.0 ! ! D63 D(15,13,16,18) -42.956 -DE/DX = 0.0 ! ! D64 D(1,19,22,23) 71.5722 -DE/DX = 0.0 ! ! D65 D(1,19,22,24) -172.9783 -DE/DX = 0.0 ! ! D66 D(1,19,22,25) -50.5953 -DE/DX = 0.0 ! ! D67 D(20,19,22,23) -49.619 -DE/DX = 0.0 ! ! D68 D(20,19,22,24) 65.8306 -DE/DX = 0.0 ! ! D69 D(20,19,22,25) -171.7864 -DE/DX = 0.0 ! ! D70 D(21,19,22,23) -167.4956 -DE/DX = 0.0 ! ! D71 D(21,19,22,24) -52.0461 -DE/DX = 0.0 ! ! D72 D(21,19,22,25) 70.3369 -DE/DX = 0.0 ! ! D73 D(19,22,25,26) -74.6542 -DE/DX = 0.0 ! ! D74 D(19,22,25,27) 169.2717 -DE/DX = 0.0 ! ! D75 D(19,22,25,28) 46.7393 -DE/DX = 0.0 ! ! D76 D(23,22,25,26) 163.4689 -DE/DX = 0.0 ! ! D77 D(23,22,25,27) 47.3948 -DE/DX = 0.0 ! ! D78 D(23,22,25,28) -75.1375 -DE/DX = 0.0 ! ! D79 D(24,22,25,26) 47.5023 -DE/DX = 0.0 ! ! D80 D(24,22,25,27) -68.5719 -DE/DX = 0.0 ! ! D81 D(24,22,25,28) 168.8958 -DE/DX = 0.0 ! ! D82 D(22,25,28,4) -45.815 -DE/DX = 0.0 ! ! D83 D(22,25,28,29) -167.609 -DE/DX = 0.0 ! ! D84 D(22,25,28,30) 74.1067 -DE/DX = 0.0 ! ! D85 D(26,25,28,4) 75.9516 -DE/DX = 0.0 ! ! D86 D(26,25,28,29) -45.8423 -DE/DX = 0.0 ! ! D87 D(26,25,28,30) -164.1267 -DE/DX = 0.0 ! ! D88 D(27,25,28,4) -168.5264 -DE/DX = 0.0 ! ! D89 D(27,25,28,29) 69.6797 -DE/DX = 0.0 ! ! D90 D(27,25,28,30) -48.6047 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206774 -1.039547 -0.866698 2 6 0 1.098102 -0.844009 -0.917646 3 6 0 0.534739 0.405190 -0.618377 4 6 0 -0.831335 0.345601 -0.891376 5 1 0 -1.786950 -1.483568 -1.661440 6 1 0 0.832527 -1.420542 -1.798921 7 6 0 1.279700 1.515327 0.048144 8 1 0 1.279204 2.409870 -0.606355 9 1 0 0.745240 1.815199 0.972879 10 6 0 2.723402 1.104815 0.384804 11 1 0 3.146454 1.794726 1.136588 12 1 0 3.357823 1.200802 -0.517318 13 6 0 2.778351 -0.341145 0.900230 14 1 0 3.805338 -0.593895 1.219002 15 1 0 2.139940 -0.437133 1.799548 16 6 0 2.304145 -1.331738 -0.177458 17 1 0 3.127600 -1.523804 -0.896943 18 1 0 2.077538 -2.313300 0.287845 19 6 0 -1.496965 -1.481365 0.531146 20 1 0 -1.758232 -2.549229 0.601621 21 1 0 -0.654091 -1.309451 1.224998 22 6 0 -2.715853 -0.588638 0.939855 23 1 0 -3.606465 -0.936996 0.384378 24 1 0 -2.928852 -0.751753 2.010845 25 6 0 -2.526398 0.926364 0.687887 26 1 0 -1.841039 1.332271 1.455822 27 1 0 -3.494562 1.439086 0.823239 28 6 0 -1.953029 1.296619 -0.719518 29 1 0 -1.641424 2.353614 -0.745329 30 1 0 -2.728701 1.167848 -1.496869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.313717 0.000000 3 C 2.276356 1.402654 0.000000 4 C 1.435339 2.266846 1.394359 0.000000 5 H 1.079525 3.047260 3.169484 2.202739 0.000000 6 H 2.274411 1.086079 2.194462 2.590625 2.623839 7 C 3.680607 2.555815 1.493861 2.589870 4.617401 8 H 4.259852 3.273748 2.138484 2.965943 5.066889 9 H 3.917139 3.281765 2.136477 2.849694 4.922753 10 C 4.648745 2.852348 2.507208 3.852428 5.588392 11 H 5.567482 3.921549 3.439734 4.694189 6.550928 12 H 5.096742 3.073736 2.934794 4.291892 5.914690 13 C 4.414864 2.526021 2.810156 4.087947 5.358102 14 H 5.447020 3.457882 3.882132 5.180259 6.353122 15 H 4.321142 2.938386 3.022008 4.084387 5.337970 16 C 3.589844 1.496762 2.518358 3.626897 4.354574 17 H 4.361447 2.140423 3.243693 4.378112 4.973819 18 H 3.707037 2.138064 3.254482 4.113618 4.407089 19 C 1.494450 3.039670 3.001385 2.409240 2.211680 20 H 2.176972 3.657129 3.933790 3.386476 2.501580 21 H 2.180252 2.806731 2.784123 2.692518 3.105674 22 C 2.396721 4.249915 3.739269 2.788839 2.903532 23 H 2.708177 4.882302 4.467276 3.312696 2.791907 24 H 3.365803 4.980053 4.499754 3.745217 3.914737 25 C 2.832481 4.341539 3.368755 2.388430 3.445852 26 H 3.379632 4.359827 3.287264 2.739044 4.201095 27 H 3.772728 5.416250 4.402552 3.350879 4.198985 28 C 2.456874 3.732418 2.644592 1.480597 2.940109 29 H 3.423038 4.214201 2.923723 2.170182 3.947709 30 H 2.754264 4.362052 3.464598 2.154695 2.818509 6 7 8 9 10 6 H 0.000000 7 C 3.497277 0.000000 8 H 4.036557 1.108412 0.000000 9 H 4.261516 1.109372 1.769953 0.000000 10 C 3.836860 1.538225 2.184325 2.182568 0.000000 11 H 4.930459 2.178886 2.627333 2.406875 1.104595 12 H 3.858896 2.176527 2.406332 3.069814 1.107036 13 C 3.498106 2.533475 3.476396 2.964564 1.536061 14 H 4.316111 3.492645 4.328497 3.902372 2.179928 15 H 3.952898 2.760349 3.825528 2.775169 2.172448 16 C 2.191504 3.034166 3.903087 3.695493 2.535489 17 H 2.468114 3.680250 4.356007 4.507861 2.952268 18 H 2.588756 3.918211 4.872911 4.391900 3.479949 19 C 3.295367 4.113796 4.913525 4.011228 4.951892 20 H 3.707906 5.104506 5.939519 5.045140 5.786544 21 H 3.371418 3.619931 4.574367 3.432948 4.235807 22 C 4.558943 4.602854 5.228986 4.214107 5.723755 23 H 4.970439 5.477367 6.004401 5.182495 6.651031 24 H 5.395328 5.167567 5.878208 4.600605 6.167563 25 C 4.793179 3.904168 4.284677 3.402186 5.261569 26 H 5.031828 3.428422 3.892263 2.674938 4.693926 27 H 5.811789 4.837371 5.076908 4.259081 6.242358 28 C 4.038242 3.329816 3.420448 3.227041 4.808880 29 H 4.634085 3.140906 2.924473 2.989699 4.678505 30 H 4.412862 4.309882 4.289398 4.311263 5.768024 11 12 13 14 15 11 H 0.000000 12 H 1.769979 0.000000 13 C 2.180209 2.173208 0.000000 14 H 2.479199 2.536931 1.104627 0.000000 15 H 2.536490 3.087708 1.107047 1.770638 0.000000 16 C 3.494421 2.763965 1.538687 2.179012 2.176197 17 H 3.892074 2.760543 2.179561 2.408586 3.070405 18 H 4.328836 3.825746 2.180722 2.609349 2.410216 19 C 5.714952 5.644667 4.440118 5.419886 3.990782 20 H 6.573590 6.441178 5.054244 5.929402 4.592572 21 H 4.907940 5.043064 3.581166 4.516477 2.982894 22 C 6.331333 6.497307 5.499919 6.527165 4.933635 23 H 7.323254 7.340610 6.433274 7.466535 5.939170 24 H 6.645166 7.051692 5.828741 6.782422 5.082940 25 C 5.756443 6.012645 5.458208 6.533311 4.986945 26 H 5.019050 5.562260 4.944468 5.970575 4.370026 27 H 6.657910 6.986347 6.521088 7.588028 6.018387 28 C 5.449585 5.315564 5.262301 6.363230 5.109206 29 H 5.174722 5.135507 5.431759 6.497201 5.344472 30 H 6.468811 6.164932 6.192800 7.292007 6.094751 16 17 18 19 20 16 C 0.000000 17 H 1.110237 0.000000 18 H 1.109649 1.769084 0.000000 19 C 3.869489 4.840231 3.678094 0.000000 20 H 4.311862 5.212345 3.855807 1.101617 0.000000 21 H 3.273918 4.341632 3.057411 1.105179 1.773351 22 C 5.196246 6.196314 5.135774 1.565150 2.208021 23 H 5.950361 6.879953 5.849053 2.183546 2.462206 24 H 5.701693 6.762536 5.520062 2.184524 2.566551 25 C 5.402036 6.362602 5.643729 2.623254 3.560515 26 H 5.191059 6.195162 5.478102 2.981604 3.975243 27 H 6.504142 7.455921 6.739090 3.550317 4.355527 28 C 5.032457 5.813695 5.503795 3.080479 4.071106 29 H 5.428795 6.148247 6.056253 4.044419 5.085842 30 H 5.772202 6.473111 6.197058 3.556452 4.377457 21 22 23 24 25 21 H 0.000000 22 C 2.202667 0.000000 23 H 3.092229 1.105937 0.000000 24 H 2.470449 1.104081 1.771686 0.000000 25 C 2.965281 1.547454 2.175034 2.174457 0.000000 26 H 2.905309 2.172882 3.068272 2.415480 1.106437 27 H 3.972926 2.175236 2.418861 2.555429 1.103877 28 C 3.501426 2.624808 2.990230 3.550062 1.564171 29 H 4.274934 3.556837 3.995715 4.347099 2.207789 30 H 4.224876 3.003836 2.956337 4.003622 2.207351 26 27 28 29 30 26 H 0.000000 27 H 1.773615 0.000000 28 C 2.178513 2.185570 0.000000 29 H 2.434760 2.594395 1.102271 0.000000 30 H 3.087614 2.458253 1.105678 1.775676 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 -1.206761 -1.039544 -0.866693 2 6 0 1.098113 -0.843981 -0.917641 3 6 0 0.534736 0.405212 -0.618372 4 6 0 -0.831337 0.345608 -0.891371 5 1 0 -1.786932 -1.483572 -1.661435 6 1 0 0.832544 -1.420518 -1.798916 7 6 0 1.279685 1.515356 0.048149 8 1 0 1.279179 2.409900 -0.606350 9 1 0 0.745222 1.815223 0.972884 10 6 0 2.723392 1.104860 0.384809 11 1 0 3.146436 1.794776 1.136593 12 1 0 3.357812 1.200855 -0.517313 13 6 0 2.778356 -0.341099 0.900235 14 1 0 3.805346 -0.593838 1.219007 15 1 0 2.139946 -0.437094 1.799553 16 6 0 2.304161 -1.331697 -0.177453 17 1 0 3.127618 -1.523754 -0.896938 18 1 0 2.077564 -2.313261 0.287850 19 6 0 -1.496947 -1.481366 0.531151 20 1 0 -1.758202 -2.549233 0.601626 21 1 0 -0.654075 -1.309442 1.225003 22 6 0 -2.715845 -0.588652 0.939860 23 1 0 -3.606453 -0.937020 0.384383 24 1 0 -2.928842 -0.751770 2.010850 25 6 0 -2.526407 0.926352 0.687892 26 1 0 -1.841052 1.332267 1.455827 27 1 0 -3.494576 1.439064 0.823244 28 6 0 -1.953042 1.296613 -0.719513 29 1 0 -1.641448 2.353612 -0.745324 30 1 0 -2.728712 1.167834 -1.496864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7132273 0.6686607 0.5901920 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09784 -1.06091 -0.98080 -0.96122 -0.93616 Alpha occ. eigenvalues -- -0.88206 -0.80674 -0.77955 -0.73988 -0.73154 Alpha occ. eigenvalues -- -0.67862 -0.62405 -0.60242 -0.56712 -0.55659 Alpha occ. eigenvalues -- -0.54984 -0.52793 -0.52492 -0.50508 -0.49755 Alpha occ. eigenvalues -- -0.48202 -0.46888 -0.46437 -0.45863 -0.44871 Alpha occ. eigenvalues -- -0.43301 -0.42615 -0.41845 -0.41608 -0.40483 Alpha occ. eigenvalues -- -0.39773 -0.32961 -0.27309 Alpha virt. eigenvalues -- 0.00560 0.06463 0.15052 0.15207 0.15294 Alpha virt. eigenvalues -- 0.15717 0.16053 0.16799 0.17469 0.17883 Alpha virt. eigenvalues -- 0.18597 0.18858 0.20004 0.20786 0.21253 Alpha virt. eigenvalues -- 0.21428 0.21571 0.21893 0.22387 0.22492 Alpha virt. eigenvalues -- 0.22606 0.22711 0.23092 0.23674 0.23873 Alpha virt. eigenvalues -- 0.24055 0.24077 0.24225 0.24246 0.24336 Alpha virt. eigenvalues -- 0.24531 0.25104 0.25387 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09784 -1.06091 -0.98080 -0.96122 -0.93616 1 1 C 1S 0.30764 -0.16871 0.16801 -0.16195 -0.13209 2 1PX 0.02166 0.04548 0.10245 0.01690 0.03353 3 1PY 0.09555 -0.03652 0.08036 0.07729 0.08132 4 1PZ 0.06744 -0.05284 -0.03829 -0.07471 -0.09732 5 2 C 1S 0.26697 0.20906 0.25727 -0.20051 0.16020 6 1PX -0.04112 0.07940 -0.12629 -0.07043 0.08526 7 1PY 0.07363 0.03497 0.08798 0.09091 -0.06635 8 1PZ 0.03946 0.05794 -0.02687 -0.02574 0.01912 9 3 C 1S 0.35689 0.16207 0.34599 0.15997 -0.05743 10 1PX -0.04970 0.13360 -0.10207 -0.02450 -0.04509 11 1PY -0.05691 -0.00006 -0.11478 0.16807 -0.08464 12 1PZ 0.00307 0.03230 -0.06969 0.04257 -0.04964 13 4 C 1S 0.38148 -0.14181 0.27371 0.15713 0.11325 14 1PX 0.02218 0.11447 0.17320 -0.00559 -0.08861 15 1PY -0.05828 0.01361 -0.09796 0.14809 0.09751 16 1PZ 0.05820 -0.02258 -0.01003 0.01574 -0.01460 17 5 H 1S 0.10128 -0.06593 0.04901 -0.06930 -0.05229 18 6 H 1S 0.10272 0.05717 0.12558 -0.10039 0.07264 19 7 C 1S 0.20489 0.26728 -0.04602 0.36069 -0.29226 20 1PX -0.01219 0.06541 -0.10626 -0.01146 -0.04227 21 1PY -0.06472 -0.06312 -0.03612 0.00750 -0.01111 22 1PZ -0.01658 0.00379 -0.05837 -0.00922 -0.01130 23 8 H 1S 0.07620 0.09616 -0.01783 0.17011 -0.13165 24 9 H 1S 0.08685 0.09778 -0.02647 0.16450 -0.12448 25 10 C 1S 0.16457 0.33812 -0.26454 0.17356 -0.20762 26 1PX -0.04250 -0.05051 -0.01594 -0.07703 0.06356 27 1PY -0.03208 -0.06277 0.03987 0.08522 -0.08154 28 1PZ -0.00762 -0.00196 -0.02962 -0.02075 0.01505 29 11 H 1S 0.05787 0.12787 -0.12161 0.08461 -0.10307 30 12 H 1S 0.06776 0.14093 -0.11024 0.06707 -0.08302 31 13 C 1S 0.16370 0.34491 -0.27514 -0.13794 0.11679 32 1PX -0.03029 -0.03523 -0.01567 0.00855 -0.00756 33 1PY 0.01352 0.03021 -0.04054 0.11436 -0.12618 34 1PZ -0.03894 -0.06707 0.01178 0.03736 -0.03684 35 14 H 1S 0.05666 0.13168 -0.12693 -0.06693 0.05936 36 15 H 1S 0.07119 0.14142 -0.11314 -0.05375 0.04310 37 16 C 1S 0.17311 0.30431 -0.08810 -0.33724 0.32724 38 1PX -0.03526 -0.00941 -0.08042 0.02027 -0.00639 39 1PY 0.04907 0.07776 -0.02376 0.00857 -0.01338 40 1PZ 0.00143 0.02492 -0.07181 0.00600 -0.00524 41 17 H 1S 0.06411 0.12204 -0.04417 -0.14699 0.14781 42 18 H 1S 0.06474 0.11175 -0.03578 -0.15808 0.15248 43 19 C 1S 0.25917 -0.20309 -0.08098 -0.30880 -0.34844 44 1PX -0.00470 0.03774 0.08657 0.01843 0.02980 45 1PY 0.07227 -0.05215 -0.01745 0.00038 0.00594 46 1PZ -0.04920 0.02272 -0.06431 0.01606 0.00344 47 20 H 1S 0.08695 -0.07354 -0.04130 -0.14324 -0.16574 48 21 H 1S 0.11552 -0.07127 -0.02274 -0.12850 -0.14100 49 22 C 1S 0.22967 -0.24031 -0.30457 -0.16953 -0.17804 50 1PX 0.05508 -0.03799 0.00590 -0.04311 -0.05209 51 1PY 0.01889 -0.02464 -0.05579 0.09249 0.12646 52 1PZ -0.04115 0.03288 -0.00276 0.00409 -0.00227 53 23 H 1S 0.09366 -0.10139 -0.13245 -0.07542 -0.07875 54 24 H 1S 0.08252 -0.09122 -0.13834 -0.07850 -0.08711 55 25 C 1S 0.22867 -0.24018 -0.32088 0.13061 0.20677 56 1PX 0.03562 -0.01755 0.02284 0.03202 0.02388 57 1PY -0.04434 0.04305 0.04096 0.08229 0.09603 58 1PZ -0.04118 0.03396 -0.00782 -0.06728 -0.08537 59 26 H 1S 0.09843 -0.09566 -0.13370 0.06375 0.08617 60 27 H 1S 0.08042 -0.09273 -0.14880 0.06073 0.10160 61 28 C 1S 0.24450 -0.21575 -0.12478 0.29722 0.36073 62 1PX 0.04032 0.00365 0.08557 0.03277 -0.01054 63 1PY -0.07309 0.05220 -0.01782 0.01051 0.00679 64 1PZ 0.03796 -0.03899 -0.07250 0.01549 0.02410 65 29 H 1S 0.08808 -0.07257 -0.05158 0.14817 0.16338 66 30 H 1S 0.09292 -0.09013 -0.05942 0.11568 0.15695 6 7 8 9 10 O O O O O Eigenvalues -- -0.88206 -0.80674 -0.77955 -0.73988 -0.73154 1 1 C 1S 0.30938 0.00787 0.18857 0.36232 -0.07227 2 1PX -0.04082 -0.08665 -0.01262 -0.05834 -0.02321 3 1PY 0.05442 -0.10752 -0.05386 0.07227 0.14895 4 1PZ 0.00540 0.08321 -0.05201 -0.12406 -0.11656 5 2 C 1S -0.27595 -0.03135 0.29656 -0.20389 -0.00086 6 1PX -0.04044 0.17002 0.02297 0.04547 0.06490 7 1PY -0.04660 -0.13124 -0.10324 -0.10840 -0.06704 8 1PZ -0.01000 0.04968 -0.08495 0.02436 -0.03503 9 3 C 1S -0.21792 -0.12517 -0.21090 -0.13289 -0.06690 10 1PX -0.13970 0.10677 0.12843 -0.05865 -0.07613 11 1PY 0.01334 0.17166 -0.18342 0.12657 0.02488 12 1PZ -0.01296 0.09640 -0.06124 0.06085 -0.05645 13 4 C 1S 0.22366 -0.10223 -0.14770 0.09036 0.20786 14 1PX -0.15951 -0.15534 -0.13271 -0.06654 -0.09150 15 1PY -0.06091 0.12506 -0.13373 -0.21646 0.06356 16 1PZ -0.02091 0.01142 -0.05474 -0.01047 -0.07229 17 5 H 1S 0.14305 0.02231 0.12873 0.22746 -0.01306 18 6 H 1S -0.10085 -0.01967 0.21118 -0.07163 0.02535 19 7 C 1S -0.16937 0.29256 -0.07142 0.20694 -0.02659 20 1PX 0.08096 -0.05284 0.23815 -0.03846 0.07240 21 1PY 0.03207 0.08384 0.04258 0.11729 0.04663 22 1PZ 0.05712 -0.00579 0.05081 0.03668 -0.00471 23 8 H 1S -0.07839 0.17209 -0.02892 0.13538 0.01309 24 9 H 1S -0.06580 0.15430 -0.06631 0.14054 -0.03203 25 10 C 1S 0.19388 -0.15128 0.33711 -0.10156 0.12218 26 1PX 0.09549 -0.13435 0.05663 -0.09062 0.04841 27 1PY -0.06270 0.09947 0.14446 0.06063 0.07629 28 1PZ 0.06841 -0.07663 -0.05093 -0.01939 -0.03959 29 11 H 1S 0.11219 -0.09243 0.19799 -0.05222 0.07995 30 12 H 1S 0.08294 -0.06963 0.20214 -0.06301 0.09670 31 13 C 1S 0.27813 -0.22046 -0.28975 -0.03095 -0.12563 32 1PX 0.05870 -0.06609 -0.00754 -0.01457 0.01611 33 1PY 0.05807 -0.12281 0.17327 -0.11933 0.02463 34 1PZ 0.04568 -0.08162 -0.08570 -0.02059 -0.07577 35 14 H 1S 0.15591 -0.13254 -0.17316 -0.00931 -0.06484 36 15 H 1S 0.12350 -0.10666 -0.17832 -0.01230 -0.10242 37 16 C 1S -0.09000 0.27980 -0.03302 0.17102 0.10342 38 1PX 0.10571 -0.01868 -0.13770 0.08655 0.01373 39 1PY 0.02083 -0.10078 -0.01543 -0.10336 -0.05762 40 1PZ 0.10988 -0.07009 -0.20064 0.03921 -0.08050 41 17 H 1S -0.03698 0.15163 0.00363 0.11053 0.09065 42 18 H 1S -0.03563 0.16179 -0.03971 0.12952 0.05415 43 19 C 1S 0.10481 0.25485 -0.03444 -0.24100 -0.21258 44 1PX 0.07068 0.02461 0.04427 0.00552 -0.19573 45 1PY -0.01403 -0.07637 -0.01060 0.10616 0.09447 46 1PZ -0.11899 -0.00524 -0.10414 -0.19976 0.06000 47 20 H 1S 0.04184 0.15483 -0.01977 -0.17959 -0.12221 48 21 H 1S 0.03074 0.11546 -0.03748 -0.17022 -0.15735 49 22 C 1S -0.28664 -0.14834 -0.12338 -0.01240 0.36550 50 1PX 0.06646 0.08835 0.00165 -0.06064 -0.15158 51 1PY -0.08519 -0.12623 0.06618 0.16085 -0.12224 52 1PZ -0.06553 -0.04687 -0.04273 -0.04032 0.03983 53 23 H 1S -0.12535 -0.07034 -0.05449 0.00603 0.25041 54 24 H 1S -0.16588 -0.09264 -0.08622 -0.03660 0.21934 55 25 C 1S -0.26128 -0.17147 0.12324 0.15088 -0.32690 56 1PX 0.06798 0.06646 -0.02465 -0.04725 -0.01975 57 1PY 0.05393 0.06604 0.06359 -0.04992 -0.22641 58 1PZ -0.11181 -0.11855 -0.02388 0.09977 -0.06046 59 26 H 1S -0.12908 -0.08413 0.04682 0.08112 -0.23274 60 27 H 1S -0.14609 -0.10269 0.08426 0.08679 -0.20746 61 28 C 1S 0.16983 0.24008 0.03693 -0.26399 0.08924 62 1PX 0.06770 0.00487 -0.11412 0.00541 0.11325 63 1PY -0.05232 0.05589 0.00726 -0.14485 -0.08635 64 1PZ -0.09358 -0.06466 0.02984 0.07339 -0.19950 65 29 H 1S 0.05875 0.14365 0.00036 -0.19990 0.01264 66 30 H 1S 0.08874 0.12711 0.05111 -0.14092 0.08320 11 12 13 14 15 O O O O O Eigenvalues -- -0.67862 -0.62405 -0.60242 -0.56712 -0.55659 1 1 C 1S 0.18781 -0.09261 0.06132 0.02010 0.10186 2 1PX -0.11864 0.12532 0.00344 0.07159 -0.13562 3 1PY -0.14053 0.08862 -0.19803 -0.02268 -0.16737 4 1PZ -0.14514 0.01139 -0.14945 -0.00010 -0.22096 5 2 C 1S 0.17323 0.19644 -0.03727 -0.12527 -0.00031 6 1PX -0.03587 -0.07278 -0.11827 -0.08295 0.11003 7 1PY 0.07395 -0.27984 -0.05571 0.04092 -0.06999 8 1PZ -0.02885 -0.18833 -0.23074 0.23173 0.05083 9 3 C 1S -0.00111 -0.22945 0.07322 0.07236 0.00503 10 1PX 0.27410 -0.14644 -0.15339 -0.14298 -0.02583 11 1PY -0.05649 -0.06065 0.09752 -0.11068 0.09675 12 1PZ 0.01984 -0.03274 -0.16873 0.06802 0.06100 13 4 C 1S -0.23703 0.06847 -0.03501 -0.00042 0.05106 14 1PX -0.12705 -0.04489 0.25402 0.18523 -0.00607 15 1PY -0.06366 -0.00163 0.05856 -0.08088 0.17996 16 1PZ -0.09641 -0.00651 -0.11124 0.00638 -0.01658 17 5 H 1S 0.23515 -0.11862 0.16014 -0.00694 0.26318 18 6 H 1S 0.09080 0.29980 0.14939 -0.19195 -0.01182 19 7 C 1S 0.11385 0.10527 0.00424 -0.06408 -0.05607 20 1PX -0.04777 -0.02494 -0.08742 0.05717 -0.05135 21 1PY -0.04506 0.27430 0.17913 -0.08411 -0.16560 22 1PZ 0.00257 0.23060 -0.13502 0.22740 0.10431 23 8 H 1S 0.02944 0.10654 0.15305 -0.16981 -0.16074 24 9 H 1S 0.05700 0.23462 -0.01146 0.06136 0.02636 25 10 C 1S -0.18144 -0.06691 -0.01364 0.09280 0.04631 26 1PX -0.15392 -0.06865 0.19570 -0.07351 -0.04235 27 1PY -0.11997 0.11641 0.08594 0.17145 -0.10385 28 1PZ 0.05396 0.25107 -0.03017 0.19582 0.10035 29 11 H 1S -0.14576 0.11181 0.06668 0.19358 0.01410 30 12 H 1S -0.17352 -0.18256 0.09209 -0.08647 -0.05766 31 13 C 1S 0.17297 0.08694 0.02061 -0.10610 -0.01400 32 1PX -0.06479 -0.00671 0.27353 -0.25404 -0.14993 33 1PY -0.00817 0.00642 -0.07825 -0.01203 0.14248 34 1PZ 0.13231 0.30089 0.04179 0.08978 -0.03199 35 14 H 1S 0.06759 0.09405 0.20175 -0.19728 -0.13489 36 15 H 1S 0.16776 0.20549 -0.06844 0.10236 0.02629 37 16 C 1S -0.17827 -0.09536 -0.00262 0.10091 0.01953 38 1PX -0.10643 -0.15617 0.21845 -0.13907 -0.11631 39 1PY 0.15087 -0.12064 -0.15332 -0.22061 0.05566 40 1PZ 0.05774 -0.01567 -0.04062 0.20058 -0.05621 41 17 H 1S -0.17189 -0.09908 0.14475 -0.08621 -0.03331 42 18 H 1S -0.13811 0.04311 0.04960 0.26095 -0.02560 43 19 C 1S -0.11070 0.00530 0.01529 -0.01431 -0.05293 44 1PX -0.11499 0.06225 -0.04558 0.04805 -0.11257 45 1PY -0.02457 0.03524 -0.23301 -0.11546 -0.12977 46 1PZ -0.14675 0.12914 -0.03758 -0.02843 -0.01009 47 20 H 1S -0.02599 -0.02408 0.16487 0.06161 0.08119 48 21 H 1S -0.16185 0.09110 -0.05789 0.00425 -0.09460 49 22 C 1S 0.09072 0.01700 -0.01160 -0.00806 0.00984 50 1PX -0.14262 0.05273 -0.16397 -0.19654 0.01364 51 1PY -0.05645 0.01023 -0.08580 -0.05215 -0.08730 52 1PZ -0.07113 0.09604 0.06197 0.00091 0.24345 53 23 H 1S 0.15101 -0.05525 0.08307 0.11667 -0.06610 54 24 H 1S 0.02121 0.06208 0.06504 0.02794 0.17967 55 25 C 1S -0.09379 -0.01866 0.01040 -0.02108 -0.02310 56 1PX -0.10486 0.07289 -0.15599 -0.23210 0.23574 57 1PY -0.02931 -0.02062 0.15957 0.10000 0.12389 58 1PZ -0.11457 0.05345 0.06475 -0.03975 0.26363 59 26 H 1S -0.14071 0.04485 0.01089 -0.09964 0.24974 60 27 H 1S -0.00290 -0.05354 0.15322 0.16186 -0.09516 61 28 C 1S 0.13205 -0.00651 0.00417 0.01221 -0.00706 62 1PX -0.17569 0.08402 -0.04542 -0.14967 0.33625 63 1PY 0.06837 -0.02068 0.23739 0.14496 0.15967 64 1PZ -0.11681 0.00087 -0.05465 -0.07251 0.04922 65 29 H 1S 0.07540 0.00176 0.14930 0.07139 0.16765 66 30 H 1S 0.18700 -0.04281 0.03487 0.10315 -0.19819 16 17 18 19 20 O O O O O Eigenvalues -- -0.54984 -0.52793 -0.52492 -0.50508 -0.49755 1 1 C 1S 0.06120 0.04969 0.10900 -0.00233 -0.09311 2 1PX 0.11544 -0.04661 0.05171 0.11181 -0.08377 3 1PY 0.13520 -0.10132 0.00048 0.10502 0.08960 4 1PZ -0.18334 0.09344 0.10343 0.14875 -0.21366 5 2 C 1S -0.04509 0.02326 -0.04082 0.01669 0.00373 6 1PX -0.06331 -0.11494 -0.06467 -0.01747 -0.11162 7 1PY 0.09736 0.07397 0.08096 0.00326 0.31921 8 1PZ 0.04289 0.07283 0.01705 0.02084 -0.01054 9 3 C 1S -0.08443 0.04544 0.03664 -0.17649 0.05050 10 1PX 0.08990 0.06045 0.02127 -0.16255 0.12779 11 1PY -0.10234 -0.08684 -0.08849 -0.19755 -0.25646 12 1PZ -0.09276 -0.04093 0.10986 -0.06038 -0.11041 13 4 C 1S 0.02989 -0.14286 -0.17951 0.05879 -0.00396 14 1PX -0.08029 0.05328 0.09650 0.06754 -0.09098 15 1PY -0.16865 0.01281 -0.17843 -0.11105 -0.05474 16 1PZ -0.18220 0.08055 0.07484 0.06163 -0.06876 17 5 H 1S 0.04427 0.02296 -0.01432 -0.15887 0.06518 18 6 H 1S -0.06499 -0.03822 -0.04924 -0.00921 -0.09581 19 7 C 1S 0.04694 -0.03437 0.01069 0.02292 0.00987 20 1PX 0.18924 0.09954 -0.15243 0.15637 0.11954 21 1PY 0.09286 0.10931 -0.06341 0.25667 0.04207 22 1PZ -0.11058 -0.22611 0.25503 0.15328 0.17980 23 8 H 1S 0.12195 0.14388 -0.13865 0.09952 -0.05133 24 9 H 1S -0.08596 -0.15706 0.19755 0.10171 0.08353 25 10 C 1S -0.02057 0.00021 -0.01106 -0.01903 -0.02403 26 1PX -0.11183 0.10415 0.03668 -0.13759 -0.10920 27 1PY 0.02029 0.23238 -0.03884 -0.07533 0.21780 28 1PZ -0.20625 -0.13731 0.16342 -0.14697 0.13976 29 11 H 1S -0.13176 0.06636 0.06859 -0.15930 0.13104 30 12 H 1S 0.06253 0.13282 -0.08578 0.01664 -0.12626 31 13 C 1S 0.02307 -0.02272 -0.03408 0.06707 -0.04227 32 1PX -0.09131 -0.02038 0.19943 -0.11165 0.08466 33 1PY -0.14027 -0.21640 0.07146 -0.08210 -0.15967 34 1PZ -0.07507 0.16136 -0.10246 -0.24816 0.01187 35 14 H 1S -0.04193 0.04420 0.08528 -0.08311 0.06818 36 15 H 1S 0.01392 0.10042 -0.15800 -0.06186 -0.04121 37 16 C 1S 0.00512 -0.00808 0.01561 0.02006 0.02234 38 1PX 0.02890 -0.13536 0.22727 0.07329 0.24835 39 1PY 0.07357 -0.17064 -0.00570 0.31260 -0.02660 40 1PZ 0.16997 0.26463 -0.15303 0.06749 0.02223 41 17 H 1S -0.06800 -0.17499 0.19984 -0.02213 0.13947 42 18 H 1S 0.00456 0.20316 -0.06984 -0.18509 -0.00383 43 19 C 1S -0.00980 -0.03773 -0.03672 -0.00519 0.00093 44 1PX 0.19282 -0.09314 0.09929 -0.07781 -0.29299 45 1PY -0.00298 0.23761 0.32878 -0.02237 -0.16643 46 1PZ 0.26438 -0.13769 -0.03944 -0.11079 0.16062 47 20 H 1S -0.02245 -0.17758 -0.27020 0.02145 0.18070 48 21 H 1S 0.20890 -0.09670 0.05269 -0.10008 -0.10951 49 22 C 1S -0.01231 0.07594 0.07130 0.00491 -0.01875 50 1PX 0.06056 0.14049 0.12456 -0.16933 0.13451 51 1PY 0.04094 -0.02929 0.00924 -0.20951 -0.15285 52 1PZ 0.40404 -0.05443 0.13567 -0.10199 -0.03839 53 23 H 1S -0.18889 -0.01818 -0.08796 0.18433 -0.03765 54 24 H 1S 0.26100 -0.01654 0.11402 -0.02458 -0.03974 55 25 C 1S -0.03427 -0.02767 -0.07970 -0.03044 0.05064 56 1PX -0.04978 0.27854 0.09551 0.00467 0.22781 57 1PY 0.05002 -0.04671 -0.02975 0.21091 0.08209 58 1PZ 0.20630 -0.00451 0.03564 -0.03443 -0.07988 59 26 H 1S 0.07295 0.09139 0.01953 0.02698 0.11058 60 27 H 1S 0.04815 -0.20893 -0.10889 0.05173 -0.10358 61 28 C 1S 0.02027 0.04581 0.05282 -0.01049 0.01561 62 1PX -0.07027 0.06880 -0.15226 0.11430 -0.06982 63 1PY 0.06238 0.20966 0.30160 0.22817 -0.18499 64 1PZ -0.23520 0.14805 -0.04263 0.18115 0.12213 65 29 H 1S 0.04342 0.17962 0.20665 0.17772 -0.14263 66 30 H 1S 0.15277 -0.10298 0.09812 -0.17719 -0.00178 21 22 23 24 25 O O O O O Eigenvalues -- -0.48202 -0.46888 -0.46437 -0.45863 -0.44871 1 1 C 1S 0.00866 -0.01319 -0.02750 -0.05595 0.03921 2 1PX -0.04546 -0.05840 0.03145 -0.07238 -0.01276 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-0.06730 -0.02594 0.04964 56 57 58 59 60 V V V V V Eigenvalues -- 0.23092 0.23674 0.23873 0.24055 0.24077 1 1 C 1S -0.26855 0.08291 -0.00914 -0.08401 0.04206 2 1PX -0.01889 -0.04382 0.02491 0.00600 -0.05247 3 1PY -0.21603 -0.04347 0.04192 0.01720 -0.07944 4 1PZ -0.01435 -0.01423 0.00166 0.06395 -0.04998 5 2 C 1S -0.02529 -0.10103 -0.05310 -0.03571 0.14031 6 1PX 0.00756 0.07836 -0.08461 -0.02903 -0.10568 7 1PY 0.03346 0.16278 0.13258 0.08891 -0.12643 8 1PZ 0.09262 0.21498 0.03613 0.05926 -0.21976 9 3 C 1S 0.05319 -0.03643 -0.06909 -0.09954 0.03865 10 1PX -0.02888 -0.06974 -0.00563 0.03615 0.07801 11 1PY 0.07148 0.05210 0.02855 0.01198 0.03918 12 1PZ -0.02638 -0.01326 0.00545 -0.00768 0.05598 13 4 C 1S 0.15160 -0.02961 0.00699 0.03799 0.06729 14 1PX -0.18307 -0.02377 0.00491 0.09567 -0.01924 15 1PY -0.26679 0.00344 0.05298 -0.05584 0.00126 16 1PZ -0.01317 -0.02392 0.01107 0.01137 -0.02012 17 5 H 1S 0.10390 -0.12483 0.02951 0.12341 -0.11828 18 6 H 1S 0.10663 0.31984 0.11631 0.10616 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-0.04377 0.11709 0.04224 0.03669 39 1PY 0.00605 0.00001 -0.18258 -0.06170 -0.01513 40 1PZ -0.02422 0.02408 -0.06389 -0.01038 -0.01021 41 17 H 1S -0.03096 0.10810 -0.37941 -0.12759 -0.10270 42 18 H 1S 0.02741 0.05136 -0.33643 -0.12274 -0.07894 43 19 C 1S 0.07068 -0.13656 0.10290 -0.04400 -0.06813 44 1PX 0.21379 -0.03801 -0.02258 0.07698 -0.05435 45 1PY 0.26216 0.05599 -0.07041 0.00031 0.02237 46 1PZ 0.04548 -0.01492 0.02078 -0.03149 -0.03228 47 20 H 1S 0.22539 0.12673 -0.13086 0.05416 0.05087 48 21 H 1S -0.28003 0.10153 -0.05005 0.00031 0.09688 49 22 C 1S -0.02833 0.00802 -0.14483 0.41805 -0.00218 50 1PX -0.06278 0.05158 0.07837 -0.23298 0.05780 51 1PY -0.08333 0.03271 0.04260 -0.07945 0.08642 52 1PZ -0.03971 0.06205 -0.01463 0.05221 0.08373 53 23 H 1S -0.06861 0.05864 0.15119 -0.41759 0.08714 54 24 H 1S 0.04145 -0.05386 0.12011 -0.33649 -0.05947 55 25 C 1S 0.09839 -0.19392 0.11594 -0.17713 -0.37073 56 1PX -0.16091 -0.04370 -0.02809 0.08623 -0.04042 57 1PY -0.02980 -0.08295 0.04931 0.00045 -0.16075 58 1PZ -0.05593 -0.13256 0.01771 -0.03971 -0.22814 59 26 H 1S 0.07883 0.23411 -0.09095 0.10582 0.42897 60 27 H 1S -0.17718 0.12531 -0.11812 0.18538 0.26371 61 28 C 1S -0.06841 -0.09330 -0.19123 0.16846 -0.10652 62 1PX 0.22773 0.07421 0.03046 -0.05966 0.03418 63 1PY 0.27145 -0.00697 -0.09470 0.00621 0.02253 64 1PZ 0.14033 0.11358 0.04778 -0.06739 0.14666 65 29 H 1S -0.24295 0.03136 0.18844 -0.09531 0.02856 66 30 H 1S 0.31661 0.16850 0.15591 -0.17822 0.16704 61 62 63 64 65 V V V V V Eigenvalues -- 0.24225 0.24246 0.24336 0.24531 0.25104 1 1 C 1S -0.00021 0.02137 -0.19414 0.08295 0.20409 2 1PX -0.00699 -0.04108 0.12549 -0.05925 -0.05681 3 1PY -0.04914 -0.06856 0.12468 -0.04486 0.03777 4 1PZ 0.01079 -0.00958 0.05716 -0.02354 -0.17647 5 2 C 1S 0.11338 -0.02422 0.00897 -0.16940 -0.13304 6 1PX 0.00662 0.02167 0.02505 0.05881 0.12775 7 1PY -0.21188 -0.00165 0.00531 0.13765 -0.09131 8 1PZ -0.18875 0.01890 0.04270 0.21520 0.05646 9 3 C 1S 0.08971 -0.04896 0.00548 -0.09207 0.11746 10 1PX 0.07309 0.03302 -0.01178 0.01475 -0.10014 11 1PY -0.03356 -0.04845 0.03348 -0.06832 -0.23075 12 1PZ 0.02448 -0.02654 -0.00027 -0.07030 -0.10521 13 4 C 1S 0.04529 0.03018 -0.03250 0.01769 -0.10444 14 1PX -0.03609 0.08400 0.00844 0.07156 -0.12281 15 1PY -0.00413 -0.06710 -0.05673 0.00858 0.18010 16 1PZ -0.00378 0.01337 -0.00568 0.03072 0.01345 17 5 H 1S -0.00987 -0.07140 0.29472 -0.12903 -0.26867 18 6 H 1S -0.30788 0.03527 0.02642 0.33614 0.11103 19 7 C 1S -0.08410 0.24225 -0.10998 0.10191 0.31508 20 1PX -0.04976 -0.06982 -0.02091 -0.14057 -0.07714 21 1PY 0.03861 0.12987 -0.05956 -0.02891 0.10879 22 1PZ -0.00117 0.02529 0.00741 0.04181 0.01051 23 8 H 1S 0.03537 -0.20954 0.11570 -0.01227 -0.24423 24 9 H 1S 0.03554 -0.22441 0.06901 -0.12368 -0.24555 25 10 C 1S 0.37853 -0.01341 0.19541 0.26985 0.00426 26 1PX 0.15508 0.02809 0.07572 0.16792 0.07320 27 1PY 0.06366 -0.06864 0.07425 0.13717 -0.03803 28 1PZ -0.02409 0.05000 -0.02769 -0.10806 0.03055 29 11 H 1S -0.29468 0.00606 -0.15974 -0.20223 -0.01551 30 12 H 1S -0.33873 0.03513 -0.18497 -0.31819 -0.01024 31 13 C 1S -0.23471 -0.23586 0.01582 0.29981 -0.08317 32 1PX -0.05333 -0.02711 -0.01060 -0.04389 -0.02565 33 1PY -0.05940 0.02775 -0.06173 -0.12224 -0.02083 34 1PZ -0.08235 -0.13530 0.00210 0.18776 -0.06480 35 14 H 1S 0.19063 0.19224 -0.01140 -0.19753 0.07099 36 15 H 1S 0.17098 0.22733 -0.01524 -0.33415 0.08508 37 16 C 1S -0.17290 0.01063 -0.13393 -0.08048 -0.13413 38 1PX -0.03134 0.00840 -0.02121 -0.00962 -0.02402 39 1PY 0.16176 0.00950 0.06414 0.00156 0.07518 40 1PZ 0.09141 0.04822 -0.00405 -0.13417 0.03045 41 17 H 1S 0.19253 0.00836 0.10170 -0.00656 0.10875 42 18 H 1S 0.16920 -0.02243 0.12474 0.09548 0.11134 43 19 C 1S -0.12112 -0.11209 0.39605 -0.15648 0.21325 44 1PX 0.00218 -0.09108 0.04264 -0.04421 0.09668 45 1PY 0.08063 0.06732 -0.17928 0.05460 -0.05960 46 1PZ -0.02775 -0.02451 0.07031 -0.03029 0.11662 47 20 H 1S 0.14002 0.09674 -0.38160 0.12823 -0.14694 48 21 H 1S 0.07579 0.12326 -0.30128 0.14165 -0.24471 49 22 C 1S 0.03369 -0.29673 -0.10878 -0.01856 0.04368 50 1PX -0.01982 0.19626 0.00140 0.04021 -0.05790 51 1PY -0.06466 0.06184 0.11088 -0.02069 0.04102 52 1PZ -0.00913 -0.03687 -0.02635 -0.00083 0.01284 53 23 H 1S -0.05372 0.31092 0.08814 0.03091 -0.04301 54 24 H 1S -0.02067 0.23093 0.10246 0.01028 -0.03473 55 25 C 1S 0.16085 -0.08931 -0.17380 0.02019 -0.07494 56 1PX 0.00322 -0.07770 0.02317 -0.02025 0.02461 57 1PY 0.06634 -0.12880 -0.08855 -0.00325 -0.00215 58 1PZ 0.06547 0.00491 -0.03982 0.02125 -0.08906 59 26 H 1S -0.16104 0.13722 0.14615 -0.00945 0.08934 60 27 H 1S -0.12223 0.04197 0.15384 -0.02501 0.06143 61 28 C 1S -0.06319 0.29396 0.17211 0.07224 -0.23560 62 1PX -0.00202 -0.04063 -0.01705 -0.02274 0.01360 63 1PY 0.00656 0.12512 0.06195 0.00473 -0.06723 64 1PZ -0.01258 -0.06438 -0.02091 -0.03861 0.08524 65 29 H 1S 0.03618 -0.26219 -0.15388 -0.04061 0.18725 66 30 H 1S 0.03551 -0.23234 -0.12843 -0.07611 0.18601 66 V Eigenvalues -- 0.25387 1 1 C 1S -0.19761 2 1PX 0.26172 3 1PY 0.19498 4 1PZ 0.31288 5 2 C 1S -0.08596 6 1PX 0.09973 7 1PY -0.04560 8 1PZ 0.02684 9 3 C 1S 0.14744 10 1PX -0.16153 11 1PY -0.10623 12 1PZ -0.07163 13 4 C 1S -0.14914 14 1PX -0.20260 15 1PY 0.06465 16 1PZ -0.07723 17 5 H 1S 0.50493 18 6 H 1S 0.06914 19 7 C 1S 0.15573 20 1PX -0.01049 21 1PY 0.04885 22 1PZ 0.01331 23 8 H 1S -0.11381 24 9 H 1S -0.11783 25 10 C 1S -0.02724 26 1PX 0.03699 27 1PY -0.02377 28 1PZ 0.00262 29 11 H 1S 0.01837 30 12 H 1S 0.00551 31 13 C 1S 0.00617 32 1PX -0.02373 33 1PY -0.00624 34 1PZ 0.00045 35 14 H 1S 0.01038 36 15 H 1S -0.02014 37 16 C 1S -0.05518 38 1PX -0.00219 39 1PY 0.01804 40 1PZ 0.01154 41 17 H 1S 0.03736 42 18 H 1S 0.03318 43 19 C 1S -0.19378 44 1PX -0.17819 45 1PY -0.05394 46 1PZ -0.14014 47 20 H 1S 0.03408 48 21 H 1S 0.30292 49 22 C 1S -0.00580 50 1PX 0.06363 51 1PY 0.01077 52 1PZ 0.04202 53 23 H 1S 0.05023 54 24 H 1S -0.02214 55 25 C 1S -0.03574 56 1PX -0.02787 57 1PY -0.00515 58 1PZ -0.05930 59 26 H 1S 0.06540 60 27 H 1S 0.00539 61 28 C 1S -0.15875 62 1PX 0.05546 63 1PY -0.01944 64 1PZ 0.08726 65 29 H 1S 0.09649 66 30 H 1S 0.16061 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13442 2 1PX 0.02305 1.03596 3 1PY -0.05889 -0.02629 1.02173 4 1PZ -0.04970 0.05237 0.02039 0.99625 5 2 C 1S -0.00562 0.07023 -0.04179 -0.00385 1.12851 6 1PX -0.09198 -0.40986 0.18601 0.08246 -0.01518 7 1PY -0.06910 -0.28890 0.10923 0.06143 -0.02804 8 1PZ 0.06343 0.29980 -0.15506 -0.06502 -0.04939 9 3 C 1S -0.01781 -0.02209 -0.00597 0.00325 0.29515 10 1PX 0.00213 -0.00621 0.00816 0.00410 0.22160 11 1PY -0.00620 -0.02422 -0.01652 0.00124 -0.45025 12 1PZ 0.00971 0.01358 0.01439 -0.01550 -0.04992 13 4 C 1S 0.27039 0.12664 0.45754 -0.03136 -0.02568 14 1PX -0.12140 0.12517 -0.25536 -0.01553 -0.01299 15 1PY -0.45365 -0.16434 -0.61660 0.03003 0.00012 16 1PZ -0.12743 -0.55681 0.17201 0.28871 0.03463 17 5 H 1S 0.57055 -0.45414 -0.32140 -0.57872 0.00069 18 6 H 1S 0.01890 0.04106 -0.01322 -0.02308 0.58197 19 7 C 1S 0.02828 0.04493 0.01751 -0.01080 -0.00589 20 1PX 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1S 0.00011 0.00157 0.00111 -0.00088 -0.00065 60 27 H 1S 0.00014 -0.02821 0.01388 0.01315 0.00675 61 28 C 1S -0.01070 -0.00250 -0.01212 0.00859 0.02903 62 1PX -0.00256 -0.00152 -0.01897 0.00083 0.04235 63 1PY 0.02073 0.03794 0.01539 -0.01350 -0.03111 64 1PZ 0.02008 0.03886 -0.00635 -0.01481 -0.01166 65 29 H 1S 0.04052 0.01320 0.05724 -0.00750 -0.00068 66 30 H 1S -0.01928 -0.05775 0.00529 0.01808 -0.00087 6 7 8 9 10 6 1PX 0.95551 7 1PY -0.00075 0.98228 8 1PZ -0.00466 0.02888 1.05886 9 3 C 1S -0.14218 0.46598 0.07043 1.09118 10 1PX 0.05215 0.36220 -0.01001 0.00659 0.96194 11 1PY 0.37912 -0.37076 -0.27353 0.02429 -0.00470 12 1PZ -0.27155 -0.38099 0.42374 -0.00267 -0.02097 13 4 C 1S 0.01001 -0.00549 -0.00086 0.30257 -0.47404 14 1PX -0.01478 -0.01057 0.00557 0.46732 -0.55621 15 1PY 0.00669 -0.02342 0.01730 0.08402 -0.10275 16 1PZ -0.02146 -0.03314 -0.02482 0.13262 -0.29324 17 5 H 1S 0.00984 0.01943 -0.00664 0.03791 -0.05020 18 6 H 1S -0.21096 -0.41182 -0.63437 -0.01772 -0.01538 19 7 C 1S -0.00506 -0.01699 0.00108 0.24555 0.21340 20 1PX -0.00119 0.01216 0.01161 -0.24024 -0.08985 21 1PY -0.02509 0.02373 0.01328 -0.38324 -0.29137 22 1PZ 0.02470 0.04029 -0.02689 -0.22861 -0.18215 23 8 H 1S -0.05837 -0.00393 0.05210 0.00088 0.00127 24 9 H 1S 0.02634 0.06095 -0.03581 -0.00025 -0.01338 25 10 C 1S -0.00445 -0.01001 -0.01453 -0.00400 0.00019 26 1PX -0.01745 0.01676 0.01412 0.00735 -0.00184 27 1PY 0.02081 -0.01226 0.00901 0.00434 -0.01054 28 1PZ -0.01428 0.00202 -0.00048 0.01080 0.00116 29 11 H 1S 0.00314 0.00193 0.00443 0.03835 0.02679 30 12 H 1S 0.00560 0.00744 -0.00383 -0.00014 -0.00021 31 13 C 1S 0.00212 -0.00278 -0.00893 -0.02509 -0.01611 32 1PX 0.00649 -0.01561 0.00966 0.00699 0.00287 33 1PY -0.00022 0.00289 0.01911 -0.00459 -0.00248 34 1PZ 0.00723 -0.00540 0.00819 0.02018 0.01433 35 14 H 1S 0.03899 -0.02014 0.03370 0.00914 0.00665 36 15 H 1S 0.00508 0.00575 -0.00462 0.00151 0.00045 37 16 C 1S 0.35420 -0.12453 0.22509 -0.00354 -0.00476 38 1PX -0.40190 0.22740 -0.34624 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0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.244143 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.870392 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.876834 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.244959 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.867021 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858099 Mulliken charges: 1 1 C -0.188351 2 C -0.125155 3 C -0.000942 4 C -0.068207 5 H 0.125839 6 H 0.146782 7 C -0.266708 8 H 0.140610 9 H 0.140645 10 C -0.244991 11 H 0.122520 12 H 0.133095 13 C -0.242781 14 H 0.121717 15 H 0.132322 16 C -0.277148 17 H 0.138762 18 H 0.140292 19 C -0.235688 20 H 0.125411 21 H 0.144473 22 C -0.255055 23 H 0.129042 24 H 0.124964 25 C -0.244143 26 H 0.129608 27 H 0.123166 28 C -0.244959 29 H 0.132979 30 H 0.141901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062512 2 C 0.021627 3 C -0.000942 4 C -0.068207 7 C 0.014547 10 C 0.010625 13 C 0.011257 16 C 0.001906 19 C 0.034196 22 C -0.001049 25 C 0.008630 28 C 0.029921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0221 Y= 0.1131 Z= 1.0576 Tot= 1.0638 N-N= 4.162560701884D+02 E-N=-7.487160403161D+02 KE=-4.355527638639D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.097845 -1.165998 2 O -1.060905 -1.128220 3 O -0.980795 -1.037804 4 O -0.961219 -1.028750 5 O -0.936157 -1.003993 6 O -0.882059 -0.943957 7 O -0.806737 -0.859458 8 O -0.779554 -0.832516 9 O -0.739882 -0.803303 10 O -0.731537 -0.793257 11 O -0.678617 -0.738441 12 O -0.624052 -0.675793 13 O -0.602422 -0.636575 14 O -0.567117 -0.614439 15 O -0.556592 -0.602426 16 O -0.549843 -0.584514 17 O -0.527928 -0.573037 18 O -0.524919 -0.577926 19 O -0.505082 -0.543254 20 O -0.497555 -0.525005 21 O -0.482024 -0.521134 22 O -0.468876 -0.498879 23 O -0.464372 -0.499450 24 O -0.458631 -0.491865 25 O -0.448712 -0.505593 26 O -0.433008 -0.489307 27 O -0.426147 -0.473639 28 O -0.418446 -0.484660 29 O -0.416083 -0.460809 30 O -0.404827 -0.456431 31 O -0.397734 -0.449289 32 O -0.329613 -0.411304 33 O -0.273088 -0.366613 34 V 0.005601 -0.330981 35 V 0.064632 -0.298903 36 V 0.150516 -0.223862 37 V 0.152074 -0.218803 38 V 0.152938 -0.221467 39 V 0.157168 -0.207141 40 V 0.160528 -0.229585 41 V 0.167994 -0.225770 42 V 0.174687 -0.229422 43 V 0.178825 -0.218355 44 V 0.185973 -0.241993 45 V 0.188576 -0.219733 46 V 0.200044 -0.246215 47 V 0.207855 -0.261112 48 V 0.212534 -0.265439 49 V 0.214284 -0.245148 50 V 0.215711 -0.267182 51 V 0.218930 -0.241978 52 V 0.223873 -0.253290 53 V 0.224917 -0.256165 54 V 0.226059 -0.249444 55 V 0.227113 -0.246682 56 V 0.230924 -0.242747 57 V 0.236743 -0.267073 58 V 0.238727 -0.274940 59 V 0.240551 -0.273378 60 V 0.240769 -0.262208 61 V 0.242245 -0.267061 62 V 0.242455 -0.269137 63 V 0.243360 -0.278277 64 V 0.245311 -0.259622 65 V 0.251042 -0.249760 66 V 0.253874 -0.242124 Total kinetic energy from orbitals=-4.355527638639D+01 1|1| IMPERIAL COLLEGE-DESKTOP-GQF47D5|FTS|RPM6|ZDO|C12H18|BHTTH|23-Mar -2018|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-1.206774 3958,-1.0395467142,-0.8666981849|C,1.0981022716,-0.8440087983,-0.91764 57682|C,0.5347391623,0.4051901053,-0.6183767448|C,-0.8313349184,0.3456 013409,-0.8913764494|H,-1.7869500965,-1.4835684925,-1.661439733|H,0.83 25268814,-1.4205424896,-1.7989211339|C,1.2796998787,1.5153268407,0.048 1442785|H,1.2792036018,2.4098703033,-0.6063552405|H,0.7452404915,1.815 1989644,0.9728793836|C,2.7234022308,1.1048147557,0.3848040569|H,3.1464 543767,1.7947259259,1.1365877602|H,3.3578231808,1.2008024826,-0.517318 2561|C,2.7783510466,-0.3411453082,0.9002303034|H,3.8053380441,-0.59389 4707,1.2190023947|H,2.1399397086,-0.4371328415,1.7995475385|C,2.304144 9906,-1.3317379248,-0.1774580568|H,3.1275996314,-1.5238035549,-0.89694 33216|H,2.077537509,-2.3132995126,0.2878451486|C,-1.4969645954,-1.4813 652557,0.5311457215|H,-1.7582318721,-2.5492289783,0.6016208505|H,-0.65 40910599,-1.3094508972,1.2249978239|C,-2.7158534205,-0.5886381718,0.93 98549892|H,-3.6064652547,-0.9369959736,0.384378042|H,-2.9288516912,-0. 7517532163,2.0108450319|C,-2.526398042,0.9263641597,0.6878870732|H,-1. 8410388699,1.3322710885,1.4558221668|H,-3.4945615353,1.4390864171,0.82 32386017|C,-1.9530291126,1.2966190506,-0.7195183221|H,-1.6414238887,2. 3536140258,-0.7453292624|H,-2.728701253,1.167848376,-1.4968686913||Ver sion=EM64W-G09RevD.01|State=1-A|HF=0.088036|RMSD=7.963e-009|RMSF=1.526 e-008|Dipole=0.008689,0.0445073,0.4160728|PG=C01 [X(C12H18)]||@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 02:28:26 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\DIene TS Opt PM6 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2067743958,-1.0395467142,-0.8666981849 C,0,1.0981022716,-0.8440087983,-0.9176457682 C,0,0.5347391623,0.4051901053,-0.6183767448 C,0,-0.8313349184,0.3456013409,-0.8913764494 H,0,-1.7869500965,-1.4835684925,-1.661439733 H,0,0.8325268814,-1.4205424896,-1.7989211339 C,0,1.2796998787,1.5153268407,0.0481442785 H,0,1.2792036018,2.4098703033,-0.6063552405 H,0,0.7452404915,1.8151989644,0.9728793836 C,0,2.7234022308,1.1048147557,0.3848040569 H,0,3.1464543767,1.7947259259,1.1365877602 H,0,3.3578231808,1.2008024826,-0.5173182561 C,0,2.7783510466,-0.3411453082,0.9002303034 H,0,3.8053380441,-0.593894707,1.2190023947 H,0,2.1399397086,-0.4371328415,1.7995475385 C,0,2.3041449906,-1.3317379248,-0.1774580568 H,0,3.1275996314,-1.5238035549,-0.8969433216 H,0,2.077537509,-2.3132995126,0.2878451486 C,0,-1.4969645954,-1.4813652557,0.5311457215 H,0,-1.7582318721,-2.5492289783,0.6016208505 H,0,-0.6540910599,-1.3094508972,1.2249978239 C,0,-2.7158534205,-0.5886381718,0.9398549892 H,0,-3.6064652547,-0.9369959736,0.384378042 H,0,-2.9288516912,-0.7517532163,2.0108450319 C,0,-2.526398042,0.9263641597,0.6878870732 H,0,-1.8410388699,1.3322710885,1.4558221668 H,0,-3.4945615353,1.4390864171,0.8232386017 C,0,-1.9530291126,1.2966190506,-0.7195183221 H,0,-1.6414238887,2.3536140258,-0.7453292624 H,0,-2.728701253,1.167848376,-1.4968686913 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4353 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0795 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.4945 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4027 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0861 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4968 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.4939 calculate D2E/DX2 analytically ! ! R9 R(4,28) 1.4806 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.1084 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.1094 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.5382 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.1046 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.107 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.5361 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.1046 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.107 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.5387 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.1102 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.1096 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.1016 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.1052 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.5652 calculate D2E/DX2 analytically ! ! R24 R(22,23) 1.1059 calculate D2E/DX2 analytically ! ! R25 R(22,24) 1.1041 calculate D2E/DX2 analytically ! ! R26 R(22,25) 1.5475 calculate D2E/DX2 analytically ! ! R27 R(25,26) 1.1064 calculate D2E/DX2 analytically ! ! R28 R(25,27) 1.1039 calculate D2E/DX2 analytically ! ! R29 R(25,28) 1.5642 calculate D2E/DX2 analytically ! ! R30 R(28,29) 1.1023 calculate D2E/DX2 analytically ! ! R31 R(28,30) 1.1057 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 121.658 calculate D2E/DX2 analytically ! ! A2 A(4,1,19) 110.6204 calculate D2E/DX2 analytically ! ! A3 A(5,1,19) 117.558 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 123.2078 calculate D2E/DX2 analytically ! ! A5 A(3,2,16) 120.5523 calculate D2E/DX2 analytically ! ! A6 A(6,2,16) 115.1714 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.2799 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 123.8304 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 127.4219 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 107.1058 calculate D2E/DX2 analytically ! ! A11 A(1,4,28) 114.8157 calculate D2E/DX2 analytically ! ! A12 A(3,4,28) 133.7927 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 109.6372 calculate D2E/DX2 analytically ! ! A14 A(3,7,9) 109.4231 calculate D2E/DX2 analytically ! ! A15 A(3,7,10) 111.5533 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 105.8929 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 110.184 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 109.9906 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 109.9824 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 109.6562 calculate D2E/DX2 analytically ! ! A21 A(7,10,13) 110.9918 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 106.3185 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 110.235 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 109.5458 calculate D2E/DX2 analytically ! ! A25 A(10,13,14) 110.2111 calculate D2E/DX2 analytically ! ! A26 A(10,13,15) 109.4861 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 111.0993 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 106.3724 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 109.9586 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 109.5983 calculate D2E/DX2 analytically ! ! A31 A(2,16,13) 112.6381 calculate D2E/DX2 analytically ! ! A32 A(2,16,17) 109.483 calculate D2E/DX2 analytically ! ! A33 A(2,16,18) 109.3331 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 109.6747 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 109.799 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 105.675 calculate D2E/DX2 analytically ! ! A37 A(1,19,20) 113.1084 calculate D2E/DX2 analytically ! ! A38 A(1,19,21) 113.1509 calculate D2E/DX2 analytically ! ! A39 A(1,19,22) 103.1114 calculate D2E/DX2 analytically ! ! A40 A(20,19,21) 106.9478 calculate D2E/DX2 analytically ! ! A41 A(20,19,22) 110.579 calculate D2E/DX2 analytically ! ! A42 A(21,19,22) 109.954 calculate D2E/DX2 analytically ! ! A43 A(19,22,23) 108.4406 calculate D2E/DX2 analytically ! ! A44 A(19,22,24) 108.6192 calculate D2E/DX2 analytically ! ! A45 A(19,22,25) 114.8695 calculate D2E/DX2 analytically ! ! A46 A(23,22,24) 106.578 calculate D2E/DX2 analytically ! ! A47 A(23,22,25) 108.9773 calculate D2E/DX2 analytically ! ! A48 A(24,22,25) 109.0387 calculate D2E/DX2 analytically ! ! A49 A(22,25,26) 108.7834 calculate D2E/DX2 analytically ! ! A50 A(22,25,27) 109.1104 calculate D2E/DX2 analytically ! ! A51 A(22,25,28) 115.0325 calculate D2E/DX2 analytically ! ! A52 A(26,25,27) 106.7249 calculate D2E/DX2 analytically ! ! A53 A(26,25,28) 108.0954 calculate D2E/DX2 analytically ! ! A54 A(27,25,28) 108.7765 calculate D2E/DX2 analytically ! ! A55 A(4,28,25) 103.3032 calculate D2E/DX2 analytically ! ! A56 A(4,28,29) 113.5189 calculate D2E/DX2 analytically ! ! A57 A(4,28,30) 112.0285 calculate D2E/DX2 analytically ! ! A58 A(25,28,29) 110.5902 calculate D2E/DX2 analytically ! ! A59 A(25,28,30) 110.3568 calculate D2E/DX2 analytically ! ! A60 A(29,28,30) 107.0698 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -131.0132 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,28) 68.9271 calculate D2E/DX2 analytically ! ! D3 D(19,1,4,3) 84.6217 calculate D2E/DX2 analytically ! ! D4 D(19,1,4,28) -75.4379 calculate D2E/DX2 analytically ! ! D5 D(4,1,19,20) -178.1297 calculate D2E/DX2 analytically ! ! D6 D(4,1,19,21) -56.3171 calculate D2E/DX2 analytically ! ! D7 D(4,1,19,22) 62.4128 calculate D2E/DX2 analytically ! ! D8 D(5,1,19,20) 35.8838 calculate D2E/DX2 analytically ! ! D9 D(5,1,19,21) 157.6964 calculate D2E/DX2 analytically ! ! D10 D(5,1,19,22) -83.5737 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) 41.7297 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,7) -145.6107 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,4) -150.6686 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,7) 21.991 calculate D2E/DX2 analytically ! ! D15 D(3,2,16,13) 1.0985 calculate D2E/DX2 analytically ! ! D16 D(3,2,16,17) -121.2104 calculate D2E/DX2 analytically ! ! D17 D(3,2,16,18) 123.459 calculate D2E/DX2 analytically ! ! D18 D(6,2,16,13) 169.6497 calculate D2E/DX2 analytically ! ! D19 D(6,2,16,17) 47.3408 calculate D2E/DX2 analytically ! ! D20 D(6,2,16,18) -67.9898 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,1) 21.7389 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,28) 176.3455 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) -150.5813 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,28) 4.0253 calculate D2E/DX2 analytically ! ! D25 D(2,3,7,8) 121.2479 calculate D2E/DX2 analytically ! ! D26 D(2,3,7,9) -123.0233 calculate D2E/DX2 analytically ! ! D27 D(2,3,7,10) -1.0838 calculate D2E/DX2 analytically ! ! D28 D(4,3,7,8) -67.5387 calculate D2E/DX2 analytically ! ! D29 D(4,3,7,9) 48.1901 calculate D2E/DX2 analytically ! ! D30 D(4,3,7,10) 170.1296 calculate D2E/DX2 analytically ! ! D31 D(1,4,28,25) 60.3957 calculate D2E/DX2 analytically ! ! D32 D(1,4,28,29) -179.8011 calculate D2E/DX2 analytically ! ! D33 D(1,4,28,30) -58.3731 calculate D2E/DX2 analytically ! ! D34 D(3,4,28,25) -92.7607 calculate D2E/DX2 analytically ! ! D35 D(3,4,28,29) 27.0425 calculate D2E/DX2 analytically ! ! D36 D(3,4,28,30) 148.4705 calculate D2E/DX2 analytically ! ! D37 D(3,7,10,11) -162.4206 calculate D2E/DX2 analytically ! ! D38 D(3,7,10,12) 81.0052 calculate D2E/DX2 analytically ! ! D39 D(3,7,10,13) -40.1641 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,11) 75.5624 calculate D2E/DX2 analytically ! ! D41 D(8,7,10,12) -41.0118 calculate D2E/DX2 analytically ! ! D42 D(8,7,10,13) -162.1811 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,11) -40.8093 calculate D2E/DX2 analytically ! ! D44 D(9,7,10,12) -157.3835 calculate D2E/DX2 analytically ! ! D45 D(9,7,10,13) 81.4472 calculate D2E/DX2 analytically ! ! D46 D(7,10,13,14) -175.1781 calculate D2E/DX2 analytically ! ! D47 D(7,10,13,15) -58.5056 calculate D2E/DX2 analytically ! ! D48 D(7,10,13,16) 62.6862 calculate D2E/DX2 analytically ! ! D49 D(11,10,13,14) -53.0686 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,15) 63.6039 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,16) -175.2043 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,14) 63.5877 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,15) -179.7398 calculate D2E/DX2 analytically ! ! D54 D(12,10,13,16) -58.5481 calculate D2E/DX2 analytically ! ! D55 D(10,13,16,2) -41.984 calculate D2E/DX2 analytically ! ! D56 D(10,13,16,17) 80.2169 calculate D2E/DX2 analytically ! ! D57 D(10,13,16,18) -164.0818 calculate D2E/DX2 analytically ! ! D58 D(14,13,16,2) -164.2663 calculate D2E/DX2 analytically ! ! D59 D(14,13,16,17) -42.0654 calculate D2E/DX2 analytically ! ! D60 D(14,13,16,18) 73.6359 calculate D2E/DX2 analytically ! ! D61 D(15,13,16,2) 79.1418 calculate D2E/DX2 analytically ! ! D62 D(15,13,16,17) -158.6573 calculate D2E/DX2 analytically ! ! D63 D(15,13,16,18) -42.956 calculate D2E/DX2 analytically ! ! D64 D(1,19,22,23) 71.5722 calculate D2E/DX2 analytically ! ! D65 D(1,19,22,24) -172.9783 calculate D2E/DX2 analytically ! ! D66 D(1,19,22,25) -50.5953 calculate D2E/DX2 analytically ! ! D67 D(20,19,22,23) -49.619 calculate D2E/DX2 analytically ! ! D68 D(20,19,22,24) 65.8306 calculate D2E/DX2 analytically ! ! D69 D(20,19,22,25) -171.7864 calculate D2E/DX2 analytically ! ! D70 D(21,19,22,23) -167.4956 calculate D2E/DX2 analytically ! ! D71 D(21,19,22,24) -52.0461 calculate D2E/DX2 analytically ! ! D72 D(21,19,22,25) 70.3369 calculate D2E/DX2 analytically ! ! D73 D(19,22,25,26) -74.6542 calculate D2E/DX2 analytically ! ! D74 D(19,22,25,27) 169.2717 calculate D2E/DX2 analytically ! ! D75 D(19,22,25,28) 46.7393 calculate D2E/DX2 analytically ! ! D76 D(23,22,25,26) 163.4689 calculate D2E/DX2 analytically ! ! D77 D(23,22,25,27) 47.3948 calculate D2E/DX2 analytically ! ! D78 D(23,22,25,28) -75.1375 calculate D2E/DX2 analytically ! ! D79 D(24,22,25,26) 47.5023 calculate D2E/DX2 analytically ! ! D80 D(24,22,25,27) -68.5719 calculate D2E/DX2 analytically ! ! D81 D(24,22,25,28) 168.8958 calculate D2E/DX2 analytically ! ! D82 D(22,25,28,4) -45.815 calculate D2E/DX2 analytically ! ! D83 D(22,25,28,29) -167.609 calculate D2E/DX2 analytically ! ! D84 D(22,25,28,30) 74.1067 calculate D2E/DX2 analytically ! ! D85 D(26,25,28,4) 75.9516 calculate D2E/DX2 analytically ! ! D86 D(26,25,28,29) -45.8423 calculate D2E/DX2 analytically ! ! D87 D(26,25,28,30) -164.1267 calculate D2E/DX2 analytically ! ! D88 D(27,25,28,4) -168.5264 calculate D2E/DX2 analytically ! ! D89 D(27,25,28,29) 69.6797 calculate D2E/DX2 analytically ! ! D90 D(27,25,28,30) -48.6047 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206774 -1.039547 -0.866698 2 6 0 1.098102 -0.844009 -0.917646 3 6 0 0.534739 0.405190 -0.618377 4 6 0 -0.831335 0.345601 -0.891376 5 1 0 -1.786950 -1.483568 -1.661440 6 1 0 0.832527 -1.420542 -1.798921 7 6 0 1.279700 1.515327 0.048144 8 1 0 1.279204 2.409870 -0.606355 9 1 0 0.745240 1.815199 0.972879 10 6 0 2.723402 1.104815 0.384804 11 1 0 3.146454 1.794726 1.136588 12 1 0 3.357823 1.200802 -0.517318 13 6 0 2.778351 -0.341145 0.900230 14 1 0 3.805338 -0.593895 1.219002 15 1 0 2.139940 -0.437133 1.799548 16 6 0 2.304145 -1.331738 -0.177458 17 1 0 3.127600 -1.523804 -0.896943 18 1 0 2.077538 -2.313300 0.287845 19 6 0 -1.496965 -1.481365 0.531146 20 1 0 -1.758232 -2.549229 0.601621 21 1 0 -0.654091 -1.309451 1.224998 22 6 0 -2.715853 -0.588638 0.939855 23 1 0 -3.606465 -0.936996 0.384378 24 1 0 -2.928852 -0.751753 2.010845 25 6 0 -2.526398 0.926364 0.687887 26 1 0 -1.841039 1.332271 1.455822 27 1 0 -3.494562 1.439086 0.823239 28 6 0 -1.953029 1.296619 -0.719518 29 1 0 -1.641424 2.353614 -0.745329 30 1 0 -2.728701 1.167848 -1.496869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.313717 0.000000 3 C 2.276356 1.402654 0.000000 4 C 1.435339 2.266846 1.394359 0.000000 5 H 1.079525 3.047260 3.169484 2.202739 0.000000 6 H 2.274411 1.086079 2.194462 2.590625 2.623839 7 C 3.680607 2.555815 1.493861 2.589870 4.617401 8 H 4.259852 3.273748 2.138484 2.965943 5.066889 9 H 3.917139 3.281765 2.136477 2.849694 4.922753 10 C 4.648745 2.852348 2.507208 3.852428 5.588392 11 H 5.567482 3.921549 3.439734 4.694189 6.550928 12 H 5.096742 3.073736 2.934794 4.291892 5.914690 13 C 4.414864 2.526021 2.810156 4.087947 5.358102 14 H 5.447020 3.457882 3.882132 5.180259 6.353122 15 H 4.321142 2.938386 3.022008 4.084387 5.337970 16 C 3.589844 1.496762 2.518358 3.626897 4.354574 17 H 4.361447 2.140423 3.243693 4.378112 4.973819 18 H 3.707037 2.138064 3.254482 4.113618 4.407089 19 C 1.494450 3.039670 3.001385 2.409240 2.211680 20 H 2.176972 3.657129 3.933790 3.386476 2.501580 21 H 2.180252 2.806731 2.784123 2.692518 3.105674 22 C 2.396721 4.249915 3.739269 2.788839 2.903532 23 H 2.708177 4.882302 4.467276 3.312696 2.791907 24 H 3.365803 4.980053 4.499754 3.745217 3.914737 25 C 2.832481 4.341539 3.368755 2.388430 3.445852 26 H 3.379632 4.359827 3.287264 2.739044 4.201095 27 H 3.772728 5.416250 4.402552 3.350879 4.198985 28 C 2.456874 3.732418 2.644592 1.480597 2.940109 29 H 3.423038 4.214201 2.923723 2.170182 3.947709 30 H 2.754264 4.362052 3.464598 2.154695 2.818509 6 7 8 9 10 6 H 0.000000 7 C 3.497277 0.000000 8 H 4.036557 1.108412 0.000000 9 H 4.261516 1.109372 1.769953 0.000000 10 C 3.836860 1.538225 2.184325 2.182568 0.000000 11 H 4.930459 2.178886 2.627333 2.406875 1.104595 12 H 3.858896 2.176527 2.406332 3.069814 1.107036 13 C 3.498106 2.533475 3.476396 2.964564 1.536061 14 H 4.316111 3.492645 4.328497 3.902372 2.179928 15 H 3.952898 2.760349 3.825528 2.775169 2.172448 16 C 2.191504 3.034166 3.903087 3.695493 2.535489 17 H 2.468114 3.680250 4.356007 4.507861 2.952268 18 H 2.588756 3.918211 4.872911 4.391900 3.479949 19 C 3.295367 4.113796 4.913525 4.011228 4.951892 20 H 3.707906 5.104506 5.939519 5.045140 5.786544 21 H 3.371418 3.619931 4.574367 3.432948 4.235807 22 C 4.558943 4.602854 5.228986 4.214107 5.723755 23 H 4.970439 5.477367 6.004401 5.182495 6.651031 24 H 5.395328 5.167567 5.878208 4.600605 6.167563 25 C 4.793179 3.904168 4.284677 3.402186 5.261569 26 H 5.031828 3.428422 3.892263 2.674938 4.693926 27 H 5.811789 4.837371 5.076908 4.259081 6.242358 28 C 4.038242 3.329816 3.420448 3.227041 4.808880 29 H 4.634085 3.140906 2.924473 2.989699 4.678505 30 H 4.412862 4.309882 4.289398 4.311263 5.768024 11 12 13 14 15 11 H 0.000000 12 H 1.769979 0.000000 13 C 2.180209 2.173208 0.000000 14 H 2.479199 2.536931 1.104627 0.000000 15 H 2.536490 3.087708 1.107047 1.770638 0.000000 16 C 3.494421 2.763965 1.538687 2.179012 2.176197 17 H 3.892074 2.760543 2.179561 2.408586 3.070405 18 H 4.328836 3.825746 2.180722 2.609349 2.410216 19 C 5.714952 5.644667 4.440118 5.419886 3.990782 20 H 6.573590 6.441178 5.054244 5.929402 4.592572 21 H 4.907940 5.043064 3.581166 4.516477 2.982894 22 C 6.331333 6.497307 5.499919 6.527165 4.933635 23 H 7.323254 7.340610 6.433274 7.466535 5.939170 24 H 6.645166 7.051692 5.828741 6.782422 5.082940 25 C 5.756443 6.012645 5.458208 6.533311 4.986945 26 H 5.019050 5.562260 4.944468 5.970575 4.370026 27 H 6.657910 6.986347 6.521088 7.588028 6.018387 28 C 5.449585 5.315564 5.262301 6.363230 5.109206 29 H 5.174722 5.135507 5.431759 6.497201 5.344472 30 H 6.468811 6.164932 6.192800 7.292007 6.094751 16 17 18 19 20 16 C 0.000000 17 H 1.110237 0.000000 18 H 1.109649 1.769084 0.000000 19 C 3.869489 4.840231 3.678094 0.000000 20 H 4.311862 5.212345 3.855807 1.101617 0.000000 21 H 3.273918 4.341632 3.057411 1.105179 1.773351 22 C 5.196246 6.196314 5.135774 1.565150 2.208021 23 H 5.950361 6.879953 5.849053 2.183546 2.462206 24 H 5.701693 6.762536 5.520062 2.184524 2.566551 25 C 5.402036 6.362602 5.643729 2.623254 3.560515 26 H 5.191059 6.195162 5.478102 2.981604 3.975243 27 H 6.504142 7.455921 6.739090 3.550317 4.355527 28 C 5.032457 5.813695 5.503795 3.080479 4.071106 29 H 5.428795 6.148247 6.056253 4.044419 5.085842 30 H 5.772202 6.473111 6.197058 3.556452 4.377457 21 22 23 24 25 21 H 0.000000 22 C 2.202667 0.000000 23 H 3.092229 1.105937 0.000000 24 H 2.470449 1.104081 1.771686 0.000000 25 C 2.965281 1.547454 2.175034 2.174457 0.000000 26 H 2.905309 2.172882 3.068272 2.415480 1.106437 27 H 3.972926 2.175236 2.418861 2.555429 1.103877 28 C 3.501426 2.624808 2.990230 3.550062 1.564171 29 H 4.274934 3.556837 3.995715 4.347099 2.207789 30 H 4.224876 3.003836 2.956337 4.003622 2.207351 26 27 28 29 30 26 H 0.000000 27 H 1.773615 0.000000 28 C 2.178513 2.185570 0.000000 29 H 2.434760 2.594395 1.102271 0.000000 30 H 3.087614 2.458253 1.105678 1.775676 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 -1.206761 -1.039544 -0.866693 2 6 0 1.098113 -0.843981 -0.917641 3 6 0 0.534736 0.405212 -0.618372 4 6 0 -0.831337 0.345608 -0.891371 5 1 0 -1.786932 -1.483572 -1.661435 6 1 0 0.832544 -1.420518 -1.798916 7 6 0 1.279685 1.515356 0.048149 8 1 0 1.279179 2.409900 -0.606350 9 1 0 0.745222 1.815223 0.972884 10 6 0 2.723392 1.104860 0.384809 11 1 0 3.146436 1.794776 1.136593 12 1 0 3.357812 1.200855 -0.517313 13 6 0 2.778356 -0.341099 0.900235 14 1 0 3.805346 -0.593838 1.219007 15 1 0 2.139946 -0.437094 1.799553 16 6 0 2.304161 -1.331697 -0.177453 17 1 0 3.127618 -1.523754 -0.896938 18 1 0 2.077564 -2.313261 0.287850 19 6 0 -1.496947 -1.481366 0.531151 20 1 0 -1.758202 -2.549233 0.601626 21 1 0 -0.654075 -1.309442 1.225003 22 6 0 -2.715845 -0.588652 0.939860 23 1 0 -3.606453 -0.937020 0.384383 24 1 0 -2.928842 -0.751770 2.010850 25 6 0 -2.526407 0.926352 0.687892 26 1 0 -1.841052 1.332267 1.455827 27 1 0 -3.494576 1.439064 0.823244 28 6 0 -1.953042 1.296613 -0.719513 29 1 0 -1.641448 2.353612 -0.745324 30 1 0 -2.728712 1.167834 -1.496864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7132273 0.6686607 0.5901920 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.280448701214 -1.964453904411 -1.637812686762 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 2.075132937336 -1.594893258690 -1.734089666473 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 1.010505183745 0.765738935588 -1.168553172147 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 -1.570999476898 0.653104316258 -1.684447848246 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 H5 Shell 5 S 6 bf 17 - 17 -3.376812726815 -2.803545428026 -3.139656559139 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 H6 Shell 6 S 6 bf 18 - 18 1.573280072679 -2.684389518717 -3.399458755288 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 C7 Shell 7 SP 6 bf 19 - 22 2.418254021803 2.863608699640 0.090989023644 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 H8 Shell 8 S 6 bf 23 - 23 2.417297745195 4.554050847672 -1.145835821237 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 24 - 24 1.408265966218 3.430273865614 1.838485117886 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 C10 Shell 10 SP 6 bf 25 - 28 5.146464550820 2.087883059987 0.727183804830 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 H11 Shell 11 S 6 bf 29 - 29 5.945903017631 3.391634952721 2.147849115358 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 6.345344419695 2.269286660322 -0.977580305104 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 C13 Shell 13 SP 6 bf 31 - 34 5.250332585695 -0.644584326513 1.701198252431 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 H14 Shell 14 S 6 bf 35 - 35 7.191061965736 -1.122190289665 2.303590203782 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 4.043911976624 -0.825987643337 3.400661533375 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 4.354233439531 -2.516542861147 -0.335337604997 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 41 - 41 5.910341154700 -2.879477318485 -1.694967712040 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 42 - 42 3.926027603573 -4.371430118141 0.543958021966 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 C19 Shell 19 SP 6 bf 43 - 46 -2.828819592761 -2.799375933173 1.003729472710 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 H20 Shell 20 S 6 bf 47 - 47 -3.322521169377 -4.817351304471 1.136908165729 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 48 - 48 -1.236022991586 -2.474487493815 2.314919923090 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 C22 Shell 22 SP 6 bf 49 - 52 -5.132204070184 -1.112391371837 1.776078056778 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 H23 Shell 23 S 6 bf 53 - 53 -6.815209342806 -1.770710581576 0.726378753390 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 54 - 54 -5.534709104426 -1.420638526870 3.799955928377 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 C25 Shell 25 SP 6 bf 55 - 58 -4.774216536061 1.750552032689 1.299927701273 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 H26 Shell 26 S 6 bf 59 - 59 -3.479083769624 2.517619098376 2.751114716001 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 60 - 60 -6.603790964571 2.719436713746 1.555705021729 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 C28 Shell 28 SP 6 bf 61 - 64 -3.690713922535 2.450244200900 -1.359683053820 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 H29 Shell 29 S 6 bf 65 - 65 -3.101887187518 4.447681654478 -1.408458662271 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 -5.156519180990 2.206886894417 -2.828662360928 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 416.2560701884 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\DIene TS Opt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.880360197188E-01 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 93 RMS=2.26D-01 Max=4.42D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=4.28D-02 Max=3.89D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=1.31D-02 Max=2.78D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=2.47D-03 Max=3.75D-02 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=3.32D-04 Max=3.21D-03 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=6.33D-05 Max=7.54D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 93 RMS=1.54D-05 Max=1.86D-04 NDo= 93 LinEq1: Iter= 7 NonCon= 87 RMS=2.48D-06 Max=2.95D-05 NDo= 93 LinEq1: Iter= 8 NonCon= 31 RMS=4.59D-07 Max=5.90D-06 NDo= 93 LinEq1: Iter= 9 NonCon= 3 RMS=6.85D-08 Max=9.77D-07 NDo= 93 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.72D-07 NDo= 93 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.81D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09784 -1.06091 -0.98080 -0.96122 -0.93616 Alpha occ. eigenvalues -- -0.88206 -0.80674 -0.77955 -0.73988 -0.73154 Alpha occ. eigenvalues -- -0.67862 -0.62405 -0.60242 -0.56712 -0.55659 Alpha occ. eigenvalues -- -0.54984 -0.52793 -0.52492 -0.50508 -0.49755 Alpha occ. eigenvalues -- -0.48202 -0.46888 -0.46437 -0.45863 -0.44871 Alpha occ. eigenvalues -- -0.43301 -0.42615 -0.41845 -0.41608 -0.40483 Alpha occ. eigenvalues -- -0.39773 -0.32961 -0.27309 Alpha virt. eigenvalues -- 0.00560 0.06463 0.15052 0.15207 0.15294 Alpha virt. eigenvalues -- 0.15717 0.16053 0.16799 0.17469 0.17883 Alpha virt. eigenvalues -- 0.18597 0.18858 0.20004 0.20786 0.21253 Alpha virt. eigenvalues -- 0.21428 0.21571 0.21893 0.22387 0.22492 Alpha virt. eigenvalues -- 0.22606 0.22711 0.23092 0.23674 0.23873 Alpha virt. eigenvalues -- 0.24055 0.24077 0.24225 0.24246 0.24336 Alpha virt. eigenvalues -- 0.24531 0.25104 0.25387 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09784 -1.06091 -0.98080 -0.96122 -0.93616 1 1 C 1S 0.30764 -0.16871 0.16801 -0.16195 -0.13209 2 1PX 0.02166 0.04548 0.10245 0.01690 0.03353 3 1PY 0.09555 -0.03652 0.08036 0.07729 0.08132 4 1PZ 0.06744 -0.05284 -0.03829 -0.07471 -0.09732 5 2 C 1S 0.26697 0.20906 0.25727 -0.20051 0.16020 6 1PX -0.04112 0.07940 -0.12629 -0.07043 0.08526 7 1PY 0.07363 0.03497 0.08798 0.09091 -0.06635 8 1PZ 0.03946 0.05794 -0.02687 -0.02574 0.01912 9 3 C 1S 0.35689 0.16207 0.34599 0.15997 -0.05743 10 1PX -0.04970 0.13360 -0.10207 -0.02450 -0.04509 11 1PY -0.05691 -0.00006 -0.11478 0.16807 -0.08464 12 1PZ 0.00307 0.03230 -0.06969 0.04257 -0.04964 13 4 C 1S 0.38148 -0.14181 0.27371 0.15713 0.11325 14 1PX 0.02218 0.11447 0.17320 -0.00559 -0.08861 15 1PY -0.05828 0.01361 -0.09796 0.14809 0.09751 16 1PZ 0.05820 -0.02258 -0.01003 0.01574 -0.01460 17 5 H 1S 0.10128 -0.06593 0.04901 -0.06930 -0.05229 18 6 H 1S 0.10272 0.05717 0.12558 -0.10039 0.07264 19 7 C 1S 0.20489 0.26728 -0.04602 0.36069 -0.29226 20 1PX -0.01219 0.06541 -0.10626 -0.01146 -0.04227 21 1PY -0.06472 -0.06312 -0.03612 0.00750 -0.01111 22 1PZ -0.01658 0.00379 -0.05837 -0.00922 -0.01130 23 8 H 1S 0.07621 0.09616 -0.01783 0.17011 -0.13165 24 9 H 1S 0.08685 0.09778 -0.02647 0.16450 -0.12448 25 10 C 1S 0.16457 0.33812 -0.26454 0.17356 -0.20762 26 1PX -0.04250 -0.05051 -0.01594 -0.07703 0.06356 27 1PY -0.03208 -0.06277 0.03987 0.08522 -0.08154 28 1PZ -0.00762 -0.00196 -0.02962 -0.02075 0.01505 29 11 H 1S 0.05787 0.12787 -0.12161 0.08461 -0.10307 30 12 H 1S 0.06776 0.14093 -0.11024 0.06707 -0.08302 31 13 C 1S 0.16370 0.34491 -0.27514 -0.13794 0.11679 32 1PX -0.03029 -0.03523 -0.01567 0.00855 -0.00756 33 1PY 0.01352 0.03021 -0.04054 0.11436 -0.12618 34 1PZ -0.03894 -0.06707 0.01178 0.03736 -0.03684 35 14 H 1S 0.05666 0.13168 -0.12693 -0.06693 0.05936 36 15 H 1S 0.07119 0.14142 -0.11314 -0.05375 0.04310 37 16 C 1S 0.17311 0.30431 -0.08810 -0.33724 0.32724 38 1PX -0.03526 -0.00941 -0.08042 0.02027 -0.00639 39 1PY 0.04907 0.07776 -0.02376 0.00857 -0.01338 40 1PZ 0.00143 0.02492 -0.07181 0.00600 -0.00524 41 17 H 1S 0.06411 0.12204 -0.04417 -0.14699 0.14781 42 18 H 1S 0.06474 0.11175 -0.03578 -0.15808 0.15248 43 19 C 1S 0.25917 -0.20309 -0.08098 -0.30880 -0.34844 44 1PX -0.00470 0.03774 0.08657 0.01843 0.02980 45 1PY 0.07227 -0.05215 -0.01745 0.00038 0.00594 46 1PZ -0.04920 0.02272 -0.06431 0.01606 0.00344 47 20 H 1S 0.08695 -0.07354 -0.04130 -0.14324 -0.16574 48 21 H 1S 0.11552 -0.07127 -0.02274 -0.12850 -0.14100 49 22 C 1S 0.22967 -0.24031 -0.30457 -0.16953 -0.17804 50 1PX 0.05508 -0.03799 0.00590 -0.04311 -0.05209 51 1PY 0.01889 -0.02464 -0.05579 0.09249 0.12646 52 1PZ -0.04115 0.03288 -0.00276 0.00409 -0.00227 53 23 H 1S 0.09366 -0.10139 -0.13245 -0.07542 -0.07875 54 24 H 1S 0.08252 -0.09122 -0.13834 -0.07850 -0.08711 55 25 C 1S 0.22867 -0.24018 -0.32088 0.13061 0.20677 56 1PX 0.03562 -0.01755 0.02284 0.03202 0.02388 57 1PY -0.04434 0.04305 0.04096 0.08229 0.09603 58 1PZ -0.04118 0.03396 -0.00782 -0.06728 -0.08537 59 26 H 1S 0.09843 -0.09566 -0.13370 0.06375 0.08617 60 27 H 1S 0.08042 -0.09273 -0.14880 0.06073 0.10160 61 28 C 1S 0.24450 -0.21575 -0.12478 0.29722 0.36073 62 1PX 0.04032 0.00365 0.08557 0.03277 -0.01054 63 1PY -0.07309 0.05220 -0.01782 0.01051 0.00679 64 1PZ 0.03796 -0.03899 -0.07250 0.01549 0.02410 65 29 H 1S 0.08808 -0.07257 -0.05158 0.14817 0.16338 66 30 H 1S 0.09292 -0.09013 -0.05942 0.11568 0.15695 6 7 8 9 10 O O O O O Eigenvalues -- -0.88206 -0.80674 -0.77955 -0.73988 -0.73154 1 1 C 1S 0.30938 0.00787 0.18857 0.36232 -0.07227 2 1PX -0.04082 -0.08665 -0.01262 -0.05834 -0.02321 3 1PY 0.05442 -0.10752 -0.05386 0.07227 0.14895 4 1PZ 0.00540 0.08321 -0.05201 -0.12406 -0.11656 5 2 C 1S -0.27595 -0.03135 0.29656 -0.20389 -0.00086 6 1PX -0.04044 0.17002 0.02297 0.04547 0.06490 7 1PY -0.04660 -0.13124 -0.10324 -0.10840 -0.06704 8 1PZ -0.01000 0.04968 -0.08495 0.02436 -0.03503 9 3 C 1S -0.21792 -0.12517 -0.21090 -0.13289 -0.06690 10 1PX -0.13970 0.10677 0.12843 -0.05865 -0.07613 11 1PY 0.01334 0.17166 -0.18342 0.12657 0.02488 12 1PZ -0.01296 0.09640 -0.06124 0.06085 -0.05645 13 4 C 1S 0.22366 -0.10223 -0.14770 0.09036 0.20786 14 1PX -0.15951 -0.15534 -0.13271 -0.06654 -0.09150 15 1PY -0.06091 0.12506 -0.13373 -0.21646 0.06356 16 1PZ -0.02091 0.01142 -0.05474 -0.01047 -0.07229 17 5 H 1S 0.14305 0.02231 0.12873 0.22746 -0.01306 18 6 H 1S -0.10085 -0.01967 0.21118 -0.07163 0.02535 19 7 C 1S -0.16937 0.29256 -0.07142 0.20694 -0.02659 20 1PX 0.08096 -0.05284 0.23815 -0.03846 0.07240 21 1PY 0.03207 0.08384 0.04258 0.11729 0.04663 22 1PZ 0.05712 -0.00579 0.05081 0.03668 -0.00471 23 8 H 1S -0.07839 0.17209 -0.02892 0.13538 0.01309 24 9 H 1S -0.06580 0.15430 -0.06631 0.14054 -0.03203 25 10 C 1S 0.19388 -0.15128 0.33711 -0.10156 0.12218 26 1PX 0.09549 -0.13435 0.05663 -0.09062 0.04841 27 1PY -0.06270 0.09947 0.14446 0.06063 0.07629 28 1PZ 0.06841 -0.07663 -0.05093 -0.01939 -0.03959 29 11 H 1S 0.11219 -0.09243 0.19799 -0.05222 0.07995 30 12 H 1S 0.08294 -0.06963 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-0.09261 0.06132 0.02010 0.10186 2 1PX -0.11864 0.12532 0.00344 0.07159 -0.13562 3 1PY -0.14053 0.08862 -0.19803 -0.02268 -0.16737 4 1PZ -0.14514 0.01139 -0.14945 -0.00010 -0.22096 5 2 C 1S 0.17323 0.19644 -0.03727 -0.12527 -0.00031 6 1PX -0.03587 -0.07278 -0.11827 -0.08295 0.11003 7 1PY 0.07395 -0.27984 -0.05571 0.04092 -0.06999 8 1PZ -0.02885 -0.18833 -0.23074 0.23173 0.05083 9 3 C 1S -0.00111 -0.22945 0.07322 0.07236 0.00503 10 1PX 0.27410 -0.14644 -0.15339 -0.14298 -0.02583 11 1PY -0.05649 -0.06065 0.09752 -0.11068 0.09675 12 1PZ 0.01984 -0.03274 -0.16873 0.06802 0.06100 13 4 C 1S -0.23703 0.06847 -0.03501 -0.00042 0.05106 14 1PX -0.12705 -0.04489 0.25402 0.18523 -0.00607 15 1PY -0.06366 -0.00163 0.05856 -0.08088 0.17996 16 1PZ -0.09641 -0.00651 -0.11124 0.00638 -0.01658 17 5 H 1S 0.23515 -0.11862 0.16014 -0.00694 0.26318 18 6 H 1S 0.09080 0.29980 0.14939 -0.19195 -0.01182 19 7 C 1S 0.11385 0.10527 0.00424 -0.06408 -0.05607 20 1PX -0.04777 -0.02494 -0.08742 0.05717 -0.05135 21 1PY 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-0.04093 0.10986 -0.06038 -0.11041 13 4 C 1S 0.02989 -0.14286 -0.17951 0.05879 -0.00396 14 1PX -0.08029 0.05328 0.09650 0.06754 -0.09098 15 1PY -0.16865 0.01281 -0.17843 -0.11105 -0.05474 16 1PZ -0.18220 0.08055 0.07484 0.06163 -0.06876 17 5 H 1S 0.04427 0.02296 -0.01432 -0.15887 0.06518 18 6 H 1S -0.06499 -0.03822 -0.04924 -0.00921 -0.09581 19 7 C 1S 0.04694 -0.03437 0.01069 0.02292 0.00987 20 1PX 0.18924 0.09954 -0.15243 0.15637 0.11954 21 1PY 0.09286 0.10931 -0.06341 0.25667 0.04207 22 1PZ -0.11058 -0.22611 0.25503 0.15328 0.17980 23 8 H 1S 0.12195 0.14388 -0.13865 0.09952 -0.05133 24 9 H 1S -0.08596 -0.15706 0.19755 0.10171 0.08353 25 10 C 1S -0.02057 0.00021 -0.01106 -0.01903 -0.02403 26 1PX -0.11183 0.10415 0.03668 -0.13759 -0.10920 27 1PY 0.02029 0.23238 -0.03884 -0.07533 0.21780 28 1PZ -0.20625 -0.13731 0.16342 -0.14697 0.13976 29 11 H 1S -0.13176 0.06636 0.06859 -0.15930 0.13104 30 12 H 1S 0.06253 0.13282 -0.08578 0.01664 -0.12626 31 13 C 1S 0.02307 -0.02272 -0.03408 0.06707 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-0.10286 23 8 H 1S 0.12436 0.10295 -0.16989 0.06772 0.08679 24 9 H 1S 0.17181 -0.08095 0.19023 0.09090 -0.07256 25 10 C 1S -0.07556 -0.01861 0.02519 0.02533 -0.01096 26 1PX 0.39389 -0.11028 -0.03178 0.12731 0.01327 27 1PY 0.11490 0.16478 -0.01390 -0.13835 0.05489 28 1PZ 0.08008 0.21187 -0.18981 0.01533 0.11202 29 11 H 1S 0.17489 0.15095 -0.10430 -0.00738 0.08719 30 12 H 1S 0.08587 -0.17469 0.11357 0.05095 -0.06567 31 13 C 1S -0.01080 0.00554 0.00295 0.04695 0.00353 32 1PX 0.19095 -0.15127 0.08105 -0.26229 -0.10917 33 1PY -0.09673 -0.06264 -0.15780 0.06178 0.00162 34 1PZ -0.07925 0.03553 -0.22931 -0.20547 0.01722 35 14 H 1S 0.13022 -0.08794 0.03696 -0.22884 -0.07625 36 15 H 1S -0.12889 0.09154 -0.16142 0.00951 0.06416 37 16 C 1S 0.03880 0.04676 -0.02570 0.04924 0.02465 38 1PX -0.28568 0.15157 0.07907 -0.03647 0.07505 39 1PY 0.23840 0.18201 -0.01915 0.14275 0.10501 40 1PZ 0.01226 -0.12513 0.31178 0.14014 -0.08909 41 17 H 1S -0.17680 0.14752 -0.12019 -0.08454 0.08877 42 18 H 1S -0.09360 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21 H 1S 0.00000 0.00000 0.85553 49 22 C 1S 0.00000 0.00000 0.00000 1.09510 50 1PX 0.00000 0.00000 0.00000 0.00000 1.05607 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 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 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 0.98845 52 1PZ 0.00000 1.11544 53 23 H 1S 0.00000 0.00000 0.87096 54 24 H 1S 0.00000 0.00000 0.00000 0.87504 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 1.09377 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 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 1PX 1.11247 57 1PY 0.00000 1.00917 58 1PZ 0.00000 0.00000 1.02874 59 26 H 1S 0.00000 0.00000 0.00000 0.87039 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.87683 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 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 28 C 1S 1.08294 62 1PX 0.00000 1.05488 63 1PY 0.00000 0.00000 1.07574 64 1PZ 0.00000 0.00000 0.00000 1.03141 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.86702 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.85810 Gross orbital populations: 1 1 1 C 1S 1.13442 2 1PX 1.03596 3 1PY 1.02173 4 1PZ 0.99625 5 2 C 1S 1.12851 6 1PX 0.95551 7 1PY 0.98228 8 1PZ 1.05886 9 3 C 1S 1.09118 10 1PX 0.96194 11 1PY 0.95424 12 1PZ 0.99358 13 4 C 1S 1.09638 14 1PX 0.95136 15 1PY 0.97451 16 1PZ 1.04596 17 5 H 1S 0.87416 18 6 H 1S 0.85322 19 7 C 1S 1.08140 20 1PX 1.01186 21 1PY 1.05680 22 1PZ 1.11665 23 8 H 1S 0.85939 24 9 H 1S 0.85936 25 10 C 1S 1.08600 26 1PX 1.01821 27 1PY 1.01722 28 1PZ 1.12356 29 11 H 1S 0.87748 30 12 H 1S 0.86690 31 13 C 1S 1.08596 32 1PX 1.11886 33 1PY 0.98536 34 1PZ 1.05260 35 14 H 1S 0.87828 36 15 H 1S 0.86768 37 16 C 1S 1.08415 38 1PX 1.05959 39 1PY 1.06759 40 1PZ 1.06582 41 17 H 1S 0.86124 42 18 H 1S 0.85971 43 19 C 1S 1.08720 44 1PX 1.05457 45 1PY 1.07073 46 1PZ 1.02319 47 20 H 1S 0.87459 48 21 H 1S 0.85553 49 22 C 1S 1.09510 50 1PX 1.05607 51 1PY 0.98845 52 1PZ 1.11544 53 23 H 1S 0.87096 54 24 H 1S 0.87504 55 25 C 1S 1.09377 56 1PX 1.11247 57 1PY 1.00917 58 1PZ 1.02874 59 26 H 1S 0.87039 60 27 H 1S 0.87683 61 28 C 1S 1.08294 62 1PX 1.05488 63 1PY 1.07574 64 1PZ 1.03141 65 29 H 1S 0.86702 66 30 H 1S 0.85810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.188351 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125155 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.000942 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.068206 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.874161 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853218 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 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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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.266708 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859390 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859355 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.244991 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877480 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866905 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 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 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.242781 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.878283 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867678 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.277148 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861238 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859708 19 C 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 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 4.235688 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.874589 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.855527 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.255055 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870958 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875036 25 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 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 C 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 C 4.244143 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.870392 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.876834 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.244959 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.867021 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858099 Mulliken charges: 1 1 C -0.188351 2 C -0.125155 3 C -0.000942 4 C -0.068206 5 H 0.125839 6 H 0.146782 7 C -0.266708 8 H 0.140610 9 H 0.140645 10 C -0.244991 11 H 0.122520 12 H 0.133095 13 C -0.242781 14 H 0.121717 15 H 0.132322 16 C -0.277148 17 H 0.138762 18 H 0.140292 19 C -0.235688 20 H 0.125411 21 H 0.144473 22 C -0.255055 23 H 0.129042 24 H 0.124964 25 C -0.244143 26 H 0.129608 27 H 0.123166 28 C -0.244959 29 H 0.132979 30 H 0.141901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062512 2 C 0.021627 3 C -0.000942 4 C -0.068206 7 C 0.014547 10 C 0.010625 13 C 0.011257 16 C 0.001906 19 C 0.034196 22 C -0.001049 25 C 0.008630 28 C 0.029921 APT charges: 1 1 C -0.070964 2 C 0.028800 3 C 0.035769 4 C -0.181734 5 H 0.121607 6 H 0.093723 7 C -0.287304 8 H 0.135058 9 H 0.121134 10 C -0.218778 11 H 0.115094 12 H 0.125578 13 C -0.215992 14 H 0.116007 15 H 0.111694 16 C -0.349169 17 H 0.132340 18 H 0.134733 19 C -0.190905 20 H 0.114297 21 H 0.100265 22 C -0.269152 23 H 0.128438 24 H 0.108902 25 C -0.233824 26 H 0.109156 27 H 0.120106 28 C -0.192561 29 H 0.118817 30 H 0.138708 Sum of APT charges = -0.00015 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.050643 2 C 0.122524 3 C 0.035769 4 C -0.181734 7 C -0.031111 10 C 0.021895 13 C 0.011709 16 C -0.082095 19 C 0.023656 22 C -0.031812 25 C -0.004562 28 C 0.064964 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0221 Y= 0.1131 Z= 1.0576 Tot= 1.0638 N-N= 4.162560701884D+02 E-N=-7.487160403162D+02 KE=-4.355527638583D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.097845 -1.165998 2 O -1.060905 -1.128220 3 O -0.980795 -1.037804 4 O -0.961219 -1.028750 5 O -0.936157 -1.003993 6 O -0.882059 -0.943957 7 O -0.806737 -0.859458 8 O -0.779554 -0.832516 9 O -0.739882 -0.803303 10 O -0.731537 -0.793257 11 O -0.678617 -0.738441 12 O -0.624052 -0.675793 13 O -0.602422 -0.636575 14 O -0.567117 -0.614439 15 O -0.556592 -0.602426 16 O -0.549843 -0.584514 17 O -0.527928 -0.573037 18 O -0.524919 -0.577926 19 O -0.505082 -0.543254 20 O -0.497555 -0.525005 21 O -0.482024 -0.521134 22 O -0.468876 -0.498879 23 O -0.464372 -0.499450 24 O -0.458631 -0.491865 25 O -0.448712 -0.505593 26 O -0.433008 -0.489307 27 O -0.426147 -0.473639 28 O -0.418446 -0.484660 29 O -0.416083 -0.460809 30 O -0.404827 -0.456431 31 O -0.397734 -0.449289 32 O -0.329613 -0.411304 33 O -0.273088 -0.366613 34 V 0.005601 -0.330981 35 V 0.064632 -0.298903 36 V 0.150516 -0.223862 37 V 0.152074 -0.218803 38 V 0.152938 -0.221467 39 V 0.157168 -0.207141 40 V 0.160528 -0.229585 41 V 0.167994 -0.225770 42 V 0.174687 -0.229422 43 V 0.178825 -0.218355 44 V 0.185973 -0.241993 45 V 0.188576 -0.219733 46 V 0.200044 -0.246215 47 V 0.207855 -0.261112 48 V 0.212534 -0.265439 49 V 0.214284 -0.245148 50 V 0.215711 -0.267182 51 V 0.218930 -0.241978 52 V 0.223873 -0.253290 53 V 0.224917 -0.256165 54 V 0.226059 -0.249444 55 V 0.227113 -0.246682 56 V 0.230924 -0.242747 57 V 0.236743 -0.267073 58 V 0.238727 -0.274940 59 V 0.240551 -0.273378 60 V 0.240769 -0.262208 61 V 0.242245 -0.267061 62 V 0.242455 -0.269137 63 V 0.243360 -0.278277 64 V 0.245311 -0.259622 65 V 0.251042 -0.249760 66 V 0.253874 -0.242124 Total kinetic energy from orbitals=-4.355527638583D+01 Exact polarizability: 139.999 3.417 94.541 -2.343 0.610 66.162 Approx polarizability: 92.785 0.115 71.480 1.739 2.730 47.798 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -480.0941 -2.0366 -1.1890 -0.9721 0.1585 0.9773 Low frequencies --- 2.2833 59.1391 91.6863 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 9.7230962 7.8775047 9.8848323 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -480.0941 59.1391 91.6863 Red. masses -- 3.1834 2.7195 2.7382 Frc consts -- 0.4323 0.0056 0.0136 IR Inten -- 8.5913 0.1467 0.1666 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.09 0.04 0.00 0.01 0.01 0.04 -0.03 0.09 2 6 -0.17 -0.08 -0.01 0.00 -0.01 0.08 0.01 0.02 -0.04 3 6 -0.05 0.10 -0.03 0.00 0.00 0.09 0.00 0.00 0.03 4 6 0.04 0.08 0.04 0.01 0.01 0.06 0.00 -0.02 0.02 5 1 0.61 -0.24 -0.08 0.04 0.04 -0.03 0.06 -0.10 0.12 6 1 0.27 0.28 -0.37 0.00 0.01 0.07 -0.02 0.06 -0.06 7 6 0.02 0.03 -0.03 0.03 -0.02 0.09 -0.03 -0.04 0.13 8 1 0.05 0.06 0.01 -0.11 0.04 0.16 -0.06 0.02 0.22 9 1 0.03 0.03 -0.01 0.13 -0.13 0.18 -0.04 -0.16 0.16 10 6 0.00 -0.01 -0.02 0.09 0.02 -0.15 -0.02 -0.02 0.09 11 1 0.01 -0.03 -0.01 0.22 0.07 -0.26 -0.05 -0.09 0.17 12 1 0.01 -0.03 -0.01 -0.07 -0.02 -0.27 -0.02 0.11 0.10 13 6 -0.05 -0.02 -0.02 0.19 0.05 -0.08 0.06 -0.08 -0.07 14 1 -0.04 -0.05 -0.05 0.24 0.07 -0.25 0.08 -0.06 -0.12 15 1 -0.02 0.02 0.01 0.34 0.10 0.03 0.08 -0.20 -0.07 16 6 -0.13 -0.03 0.02 0.01 -0.02 0.06 0.08 0.02 -0.16 17 1 -0.15 -0.01 -0.02 -0.06 -0.18 0.02 0.06 0.18 -0.24 18 1 -0.06 -0.03 0.05 -0.05 0.05 0.18 0.19 -0.06 -0.28 19 6 0.00 0.03 0.02 -0.10 -0.02 -0.02 0.03 0.08 0.13 20 1 -0.01 0.02 -0.01 -0.10 -0.02 -0.06 0.09 0.07 0.22 21 1 -0.06 0.00 0.10 -0.15 -0.02 0.04 0.01 0.19 0.13 22 6 -0.01 0.00 -0.02 -0.13 -0.03 -0.09 -0.02 0.06 0.02 23 1 0.01 0.00 -0.05 -0.08 -0.01 -0.18 0.01 -0.04 0.03 24 1 -0.04 -0.01 -0.03 -0.22 -0.06 -0.12 -0.04 0.14 0.03 25 6 -0.01 0.00 0.01 -0.10 -0.02 -0.03 -0.11 0.05 -0.11 26 1 -0.01 -0.01 0.02 -0.16 -0.05 0.03 -0.20 0.17 -0.10 27 1 -0.02 -0.01 0.03 -0.11 -0.02 -0.09 -0.16 -0.01 -0.23 28 6 -0.02 -0.01 0.04 0.01 0.02 0.02 -0.03 -0.04 -0.10 29 1 -0.06 0.01 0.02 0.02 0.01 0.08 -0.05 -0.03 -0.15 30 1 0.01 -0.05 0.01 0.06 0.05 -0.04 0.02 -0.10 -0.14 4 5 6 A A A Frequencies -- 115.9883 157.9485 225.7854 Red. masses -- 2.3675 2.2897 1.9714 Frc consts -- 0.0188 0.0337 0.0592 IR Inten -- 0.9904 0.7367 1.2317 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.07 0.03 -0.08 0.02 -0.01 0.00 0.02 2 6 -0.02 0.01 0.00 0.00 -0.05 0.01 0.02 -0.02 -0.04 3 6 -0.04 0.00 0.01 -0.02 -0.05 0.01 0.00 -0.03 -0.06 4 6 -0.03 -0.01 -0.09 0.00 -0.06 0.00 -0.01 -0.01 -0.04 5 1 0.02 -0.06 -0.05 0.12 -0.12 -0.03 -0.07 -0.06 0.10 6 1 0.05 0.06 -0.05 0.03 -0.04 0.00 0.01 -0.05 -0.01 7 6 -0.11 -0.05 0.17 -0.07 -0.02 0.01 -0.07 -0.04 0.02 8 1 -0.25 0.09 0.35 -0.10 -0.02 0.01 -0.13 0.02 0.10 9 1 -0.07 -0.29 0.27 -0.10 -0.04 0.00 -0.07 -0.16 0.05 10 6 -0.06 0.01 -0.03 -0.06 0.06 0.04 -0.05 -0.01 -0.04 11 1 0.03 0.02 -0.10 -0.13 0.05 0.09 -0.01 0.02 -0.09 12 1 -0.19 0.01 -0.12 -0.03 0.15 0.06 -0.10 -0.04 -0.08 13 6 0.04 0.01 -0.02 0.03 0.04 -0.03 -0.05 0.01 0.01 14 1 0.09 0.04 -0.16 0.04 0.09 -0.04 -0.05 0.03 0.04 15 1 0.17 0.01 0.07 0.04 -0.04 -0.03 -0.07 0.03 0.00 16 6 -0.08 -0.03 0.07 0.08 0.04 -0.06 -0.02 -0.02 0.02 17 1 -0.09 -0.21 0.10 0.07 0.18 -0.11 0.01 -0.07 0.07 18 1 -0.20 0.04 0.17 0.22 -0.01 -0.10 -0.07 0.00 0.05 19 6 0.06 0.01 -0.05 -0.13 -0.03 0.00 0.13 0.09 0.09 20 1 0.02 0.02 -0.04 -0.22 -0.01 -0.01 0.34 0.06 0.26 21 1 0.11 -0.04 -0.09 -0.16 -0.09 0.06 0.10 0.37 0.06 22 6 0.12 0.05 0.05 -0.09 0.07 -0.07 -0.03 -0.04 -0.11 23 1 0.06 0.05 0.16 -0.06 0.23 -0.23 0.12 -0.03 -0.35 24 1 0.23 0.08 0.08 -0.25 0.00 -0.12 -0.28 -0.13 -0.18 25 6 0.11 0.04 -0.01 0.17 0.05 0.07 0.01 -0.02 0.03 26 1 0.19 0.06 -0.09 0.36 -0.15 0.01 -0.01 -0.10 0.09 27 1 0.13 0.05 0.07 0.29 0.24 0.25 0.02 -0.01 0.03 28 6 -0.03 -0.01 -0.08 0.05 -0.01 0.01 0.07 0.07 0.07 29 1 -0.05 -0.01 -0.16 0.08 -0.02 -0.07 0.19 0.04 0.21 30 1 -0.08 -0.08 -0.01 -0.02 -0.03 0.08 0.06 0.25 0.05 7 8 9 A A A Frequencies -- 250.6671 255.2659 315.0338 Red. masses -- 1.7075 1.9320 2.8659 Frc consts -- 0.0632 0.0742 0.1676 IR Inten -- 0.7406 0.4665 0.8681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.03 -0.04 -0.03 0.00 0.05 -0.08 2 6 -0.03 -0.04 0.01 -0.01 -0.07 0.00 -0.16 -0.12 0.23 3 6 -0.01 -0.03 -0.03 0.00 -0.06 0.01 -0.08 -0.05 0.10 4 6 -0.01 0.00 -0.02 0.02 -0.03 0.02 -0.06 0.07 -0.06 5 1 -0.02 -0.01 -0.01 0.09 -0.04 -0.07 0.10 -0.04 -0.09 6 1 -0.01 -0.06 0.01 0.05 -0.04 -0.04 -0.17 -0.19 0.27 7 6 -0.02 0.00 -0.08 -0.07 -0.03 0.02 0.00 -0.03 -0.02 8 1 0.07 -0.07 -0.18 -0.15 0.00 0.06 0.02 -0.11 -0.13 9 1 -0.12 0.13 -0.17 -0.06 -0.11 0.05 0.04 0.10 -0.04 10 6 -0.06 0.06 0.13 -0.05 0.03 -0.05 0.01 -0.03 -0.02 11 1 -0.28 -0.01 0.32 -0.01 0.06 -0.09 0.01 0.00 -0.04 12 1 0.10 0.29 0.26 -0.09 0.00 -0.08 0.00 -0.04 -0.03 13 6 0.12 0.00 -0.07 -0.06 0.05 0.00 0.04 -0.01 0.02 14 1 0.23 0.05 -0.34 -0.08 0.07 0.10 0.04 0.01 0.03 15 1 0.36 -0.11 0.09 -0.14 0.06 -0.05 0.03 -0.03 0.01 16 6 -0.05 -0.04 0.03 0.05 0.01 -0.02 0.07 0.02 -0.02 17 1 -0.09 -0.21 0.02 0.06 0.14 -0.04 -0.03 0.41 -0.24 18 1 -0.13 0.04 0.16 0.17 -0.03 -0.05 0.47 -0.13 -0.16 19 6 0.02 0.01 -0.01 -0.04 -0.04 -0.04 0.10 0.06 -0.06 20 1 0.03 0.01 0.00 -0.16 -0.02 -0.10 0.20 0.04 -0.01 21 1 0.03 0.02 -0.03 -0.01 -0.18 -0.04 0.12 0.14 -0.09 22 6 0.02 0.00 0.01 0.06 0.03 0.06 0.07 -0.02 -0.04 23 1 0.01 -0.03 0.04 -0.03 -0.02 0.23 0.09 -0.04 -0.06 24 1 0.05 0.00 0.02 0.23 0.11 0.11 0.06 -0.06 -0.05 25 6 -0.03 0.00 0.00 -0.07 0.04 -0.04 0.01 0.00 0.00 26 1 -0.09 0.04 0.04 -0.28 0.18 0.07 0.04 -0.01 -0.02 27 1 -0.06 -0.04 -0.06 -0.17 -0.09 -0.25 0.00 -0.04 0.07 28 6 0.04 0.04 0.03 0.14 0.08 0.07 -0.07 0.05 -0.02 29 1 0.10 0.02 0.11 0.32 0.04 0.24 -0.09 0.06 0.00 30 1 0.05 0.14 0.01 0.19 0.32 -0.03 -0.09 0.05 0.01 10 11 12 A A A Frequencies -- 376.1489 415.7731 449.9506 Red. masses -- 3.5760 3.0195 3.3191 Frc consts -- 0.2981 0.3075 0.3959 IR Inten -- 1.8568 7.1426 5.5575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.07 0.02 -0.12 -0.15 0.03 0.12 -0.01 2 6 -0.06 0.11 0.05 0.13 0.09 -0.05 0.05 -0.11 0.02 3 6 -0.06 0.05 0.22 -0.09 -0.05 0.17 0.12 -0.09 0.11 4 6 -0.03 -0.08 0.08 -0.07 -0.09 0.04 0.12 0.08 0.13 5 1 -0.13 -0.01 0.11 0.16 -0.22 -0.17 -0.04 0.26 -0.04 6 1 -0.16 0.18 0.03 0.23 0.25 -0.18 -0.04 -0.06 0.01 7 6 -0.01 0.14 0.02 -0.02 0.01 -0.03 -0.07 0.07 0.02 8 1 0.08 -0.02 -0.20 0.08 -0.17 -0.30 -0.17 0.00 -0.08 9 1 0.07 0.42 -0.04 0.05 0.34 -0.11 -0.10 0.13 -0.02 10 6 -0.03 0.00 -0.02 -0.03 -0.06 -0.02 -0.09 0.09 -0.02 11 1 0.05 -0.07 0.00 0.02 -0.02 -0.09 -0.10 -0.02 0.08 12 1 -0.05 0.00 -0.04 -0.06 -0.12 -0.06 -0.08 0.20 0.00 13 6 -0.06 -0.03 -0.08 0.03 -0.03 0.03 -0.12 0.02 -0.14 14 1 -0.07 -0.05 -0.09 0.05 0.01 0.03 -0.15 0.10 0.01 15 1 -0.06 -0.03 -0.08 0.04 -0.05 0.03 -0.25 0.03 -0.22 16 6 -0.09 -0.03 -0.06 0.06 -0.01 0.01 0.04 -0.18 -0.03 17 1 -0.13 -0.11 -0.07 0.10 -0.12 0.09 0.04 -0.32 0.03 18 1 -0.17 -0.01 -0.05 -0.11 0.02 0.00 0.00 -0.11 0.12 19 6 0.06 -0.14 0.07 0.03 0.10 -0.07 0.03 0.06 -0.04 20 1 0.01 -0.12 0.06 0.07 0.10 0.12 0.07 0.05 -0.08 21 1 0.06 -0.17 0.07 0.06 0.24 -0.14 0.02 0.06 -0.03 22 6 0.08 -0.03 -0.08 0.01 0.08 -0.02 0.00 0.01 -0.02 23 1 0.13 -0.02 -0.17 0.03 0.10 -0.07 0.02 0.02 -0.05 24 1 -0.04 0.04 -0.10 0.01 -0.02 -0.04 -0.01 -0.04 -0.03 25 6 0.10 -0.02 -0.11 -0.07 0.10 0.08 -0.01 0.02 0.03 26 1 0.11 -0.04 -0.11 -0.14 0.16 0.10 -0.02 0.03 0.02 27 1 0.10 -0.03 -0.09 -0.10 0.05 0.01 -0.02 0.02 0.01 28 6 0.11 0.07 -0.09 -0.04 -0.04 0.07 -0.02 -0.07 0.00 29 1 0.28 0.02 0.00 0.01 -0.06 -0.02 -0.28 0.00 -0.20 30 1 0.14 0.24 -0.14 -0.07 -0.07 0.10 0.02 -0.41 0.01 13 14 15 A A A Frequencies -- 475.7282 495.1398 544.8291 Red. masses -- 3.3341 2.8570 2.6546 Frc consts -- 0.4446 0.4127 0.4643 IR Inten -- 1.5346 10.5390 0.5109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 -0.08 -0.02 -0.03 -0.08 -0.03 -0.09 -0.06 2 6 -0.12 -0.07 -0.08 -0.01 0.03 0.07 -0.06 0.03 0.12 3 6 -0.01 -0.07 0.08 0.03 0.06 0.05 0.07 0.13 -0.12 4 6 -0.01 -0.08 0.03 0.07 -0.04 -0.14 0.05 -0.10 0.00 5 1 -0.11 -0.05 -0.05 0.07 -0.11 -0.09 -0.16 0.01 -0.01 6 1 -0.09 -0.02 -0.11 -0.01 0.08 0.03 -0.26 -0.19 0.30 7 6 0.13 -0.11 0.06 0.01 0.10 0.03 0.01 0.12 0.01 8 1 -0.02 -0.09 0.08 0.04 0.08 0.01 0.04 0.26 0.22 9 1 0.19 -0.19 0.13 0.02 0.15 0.02 -0.03 -0.09 0.06 10 6 0.21 0.15 0.06 -0.01 0.01 0.00 -0.01 -0.01 0.00 11 1 0.04 0.08 0.22 0.06 -0.05 0.01 0.05 -0.06 0.01 12 1 0.35 0.31 0.19 -0.03 0.01 -0.02 -0.03 -0.03 -0.01 13 6 -0.06 0.12 -0.06 -0.02 -0.02 -0.04 -0.01 -0.04 -0.02 14 1 -0.17 -0.11 0.10 -0.03 -0.01 -0.02 0.01 -0.03 -0.08 15 1 -0.22 0.25 -0.14 -0.04 -0.02 -0.06 0.04 -0.05 0.01 16 6 -0.12 0.08 -0.03 -0.01 -0.04 -0.02 -0.04 -0.02 0.00 17 1 -0.11 0.01 0.00 -0.04 -0.01 -0.07 -0.10 0.08 -0.11 18 1 -0.11 0.13 0.10 0.04 -0.06 -0.04 0.06 -0.07 -0.07 19 6 0.02 0.04 -0.02 -0.08 0.15 -0.02 0.02 -0.02 -0.03 20 1 0.11 0.03 0.14 0.17 0.10 0.14 -0.05 0.01 0.04 21 1 0.07 0.19 -0.11 -0.07 0.43 -0.08 0.06 -0.03 -0.08 22 6 0.01 0.02 -0.01 -0.14 -0.05 0.13 0.05 0.06 -0.05 23 1 0.02 0.02 -0.04 -0.26 -0.12 0.39 0.12 0.13 -0.22 24 1 -0.01 -0.01 -0.02 0.11 0.04 0.21 -0.09 -0.08 -0.11 25 6 0.00 0.02 0.01 0.04 -0.13 -0.02 -0.04 0.08 0.08 26 1 -0.03 0.04 0.02 0.14 -0.23 -0.04 -0.27 0.24 0.17 27 1 -0.01 0.02 -0.03 0.14 0.05 -0.01 -0.14 -0.03 -0.17 28 6 0.02 -0.05 0.01 0.10 -0.07 0.00 0.05 -0.13 0.08 29 1 0.04 -0.06 -0.05 0.18 -0.08 0.17 0.05 -0.13 -0.09 30 1 0.02 -0.08 0.01 0.10 0.11 -0.03 0.01 -0.24 0.12 16 17 18 A A A Frequencies -- 599.1601 666.3797 740.1657 Red. masses -- 2.2046 2.6150 1.2405 Frc consts -- 0.4663 0.6842 0.4004 IR Inten -- 20.2206 14.7769 17.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 0.02 -0.09 -0.06 -0.08 0.00 -0.01 2 6 -0.08 -0.06 -0.10 0.03 0.02 0.05 -0.01 -0.03 0.05 3 6 0.05 -0.03 0.01 -0.01 0.06 -0.11 -0.02 0.03 -0.02 4 6 0.07 -0.01 0.16 -0.09 -0.04 0.28 0.00 -0.01 0.00 5 1 -0.21 0.24 -0.02 0.04 0.01 -0.12 -0.28 0.13 0.06 6 1 0.01 0.02 -0.16 -0.08 -0.14 0.18 0.49 0.50 -0.44 7 6 -0.03 0.00 0.00 0.00 0.01 -0.05 0.01 0.02 -0.02 8 1 0.02 -0.06 -0.09 -0.04 0.17 0.20 -0.04 0.08 0.07 9 1 -0.07 0.10 -0.07 0.00 -0.26 0.05 0.04 -0.08 0.04 10 6 -0.07 -0.04 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.02 11 1 0.08 0.07 -0.19 -0.12 -0.05 0.10 -0.09 -0.03 0.08 12 1 -0.18 -0.23 -0.12 0.10 0.08 0.07 0.09 0.10 0.06 13 6 0.03 0.01 0.10 0.01 -0.02 -0.02 0.01 0.00 0.00 14 1 0.15 0.02 -0.24 -0.03 0.01 0.10 0.01 0.03 0.02 15 1 0.32 -0.07 0.27 -0.09 0.00 -0.07 0.01 0.04 0.00 16 6 -0.09 0.12 0.01 0.05 -0.04 0.01 0.02 -0.07 0.05 17 1 -0.04 0.34 -0.03 0.03 -0.11 0.02 0.01 0.16 -0.05 18 1 0.07 0.03 -0.11 0.00 -0.02 0.04 0.26 -0.15 -0.05 19 6 0.01 0.04 -0.03 0.01 0.01 -0.05 -0.01 -0.02 0.01 20 1 0.14 0.02 0.06 0.20 -0.01 0.16 0.03 -0.02 0.07 21 1 0.03 0.18 -0.08 0.03 0.28 -0.11 0.04 0.02 -0.06 22 6 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 0.01 0.00 0.00 23 1 -0.04 -0.03 0.06 -0.12 -0.09 0.22 0.03 0.02 -0.05 24 1 0.04 0.02 0.02 0.23 0.11 0.06 -0.05 0.00 -0.01 25 6 0.03 -0.02 -0.03 0.00 0.00 -0.06 0.01 0.01 0.00 26 1 0.05 -0.05 -0.02 0.25 -0.19 -0.16 -0.01 0.03 0.00 27 1 0.06 0.03 -0.05 0.13 0.13 0.23 -0.01 -0.02 -0.02 28 6 0.07 -0.04 -0.01 -0.05 0.09 -0.03 0.00 0.00 0.00 29 1 -0.04 -0.02 -0.12 0.03 0.07 0.01 0.00 0.00 -0.02 30 1 0.15 -0.23 -0.07 0.06 0.14 -0.14 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 797.2885 817.3318 837.1591 Red. masses -- 1.6871 1.6125 1.6136 Frc consts -- 0.6319 0.6347 0.6663 IR Inten -- 10.0154 18.2804 9.7112 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 -0.07 -0.02 0.00 -0.06 -0.01 0.03 2 6 -0.01 -0.07 -0.04 -0.05 -0.06 0.00 0.06 -0.01 -0.05 3 6 0.05 -0.01 -0.03 0.00 0.02 -0.08 0.03 -0.03 0.02 4 6 0.00 -0.03 -0.03 -0.02 0.02 0.01 -0.01 0.02 -0.04 5 1 -0.24 0.07 0.11 0.16 -0.12 -0.09 0.39 -0.29 -0.12 6 1 0.04 -0.03 -0.08 0.10 0.05 -0.11 -0.06 -0.09 0.05 7 6 0.02 0.06 0.08 -0.01 0.02 0.07 0.04 0.06 0.00 8 1 0.16 -0.03 -0.07 0.22 -0.07 -0.08 -0.07 0.09 0.07 9 1 -0.07 0.24 -0.06 -0.14 0.23 -0.10 0.07 -0.05 0.05 10 6 0.02 0.05 0.07 0.01 0.02 0.08 0.02 0.05 0.00 11 1 0.32 0.06 -0.14 0.28 0.08 -0.16 0.10 0.00 0.00 12 1 -0.19 -0.13 -0.12 -0.24 -0.15 -0.14 0.05 -0.03 0.01 13 6 -0.01 0.02 0.00 0.06 0.02 -0.01 -0.09 0.00 0.01 14 1 0.02 0.01 -0.08 -0.03 0.00 0.22 0.06 0.04 -0.38 15 1 0.04 -0.03 0.02 -0.16 -0.03 -0.15 0.25 -0.02 0.21 16 6 0.01 -0.04 0.00 0.06 0.00 -0.04 -0.04 -0.07 0.03 17 1 0.02 0.00 -0.01 -0.01 -0.26 -0.01 0.08 0.25 0.05 18 1 0.11 -0.05 0.02 -0.05 0.11 0.18 0.16 -0.19 -0.18 19 6 0.04 -0.01 0.00 -0.05 -0.05 0.00 -0.02 -0.08 0.00 20 1 -0.10 0.02 -0.01 0.17 -0.08 0.20 0.18 -0.10 0.19 21 1 0.04 -0.12 0.01 -0.01 0.21 -0.08 -0.03 0.18 -0.03 22 6 0.01 0.04 -0.04 0.01 -0.04 0.00 0.00 -0.02 -0.04 23 1 0.00 -0.07 0.06 -0.02 0.05 0.00 -0.08 -0.01 0.10 24 1 0.14 0.09 0.00 -0.01 -0.02 0.00 0.16 0.05 0.01 25 6 -0.10 0.03 -0.01 0.06 0.01 0.01 0.00 0.04 0.01 26 1 0.22 -0.17 -0.15 -0.13 0.12 0.08 -0.04 0.02 0.05 27 1 0.07 0.21 0.37 -0.06 -0.15 -0.16 -0.03 -0.02 0.02 28 6 -0.09 -0.03 0.01 0.01 0.07 -0.01 -0.02 0.06 0.01 29 1 0.14 -0.07 0.26 -0.13 0.09 -0.19 -0.10 0.08 -0.12 30 1 -0.02 0.30 -0.08 -0.06 -0.13 0.07 -0.08 -0.06 0.09 22 23 24 A A A Frequencies -- 842.9945 893.7854 913.4498 Red. masses -- 1.6724 1.8181 2.4183 Frc consts -- 0.7002 0.8557 1.1888 IR Inten -- 20.5759 40.3825 12.5008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.06 0.13 -0.05 -0.03 0.01 -0.03 0.00 2 6 0.02 -0.03 -0.03 0.06 0.05 0.00 0.00 -0.02 -0.02 3 6 0.02 -0.01 -0.01 -0.02 0.01 -0.05 -0.02 -0.01 0.03 4 6 -0.02 0.00 0.06 -0.05 -0.02 0.01 -0.03 0.00 0.01 5 1 0.19 -0.11 -0.14 -0.45 0.27 0.19 -0.24 0.06 0.13 6 1 -0.03 -0.08 0.02 -0.05 -0.10 0.12 -0.05 -0.03 0.00 7 6 0.02 0.04 0.00 -0.01 -0.07 0.07 0.03 0.04 -0.04 8 1 0.01 0.07 0.05 0.15 -0.22 -0.18 -0.09 0.12 0.10 9 1 0.01 -0.01 0.01 -0.06 0.20 -0.08 0.06 -0.13 0.06 10 6 0.01 0.03 0.02 0.03 0.04 0.01 0.01 0.03 0.03 11 1 0.11 0.02 -0.04 0.12 0.00 -0.02 0.07 0.08 -0.06 12 1 -0.03 -0.06 -0.02 -0.07 0.09 -0.06 0.03 -0.14 0.02 13 6 -0.03 0.00 0.01 -0.04 0.02 -0.04 -0.02 0.00 0.03 14 1 0.03 0.03 -0.13 -0.01 -0.03 -0.15 0.04 0.07 -0.08 15 1 0.09 -0.03 0.07 0.04 0.12 0.02 0.07 -0.12 0.06 16 6 0.00 -0.04 0.01 -0.04 -0.06 0.05 0.04 -0.02 -0.03 17 1 0.05 0.04 0.03 -0.01 0.21 -0.03 0.06 -0.11 0.05 18 1 0.07 -0.07 -0.04 0.18 -0.18 -0.14 -0.04 0.01 0.02 19 6 -0.03 0.07 0.02 -0.01 0.02 -0.01 -0.09 0.12 0.04 20 1 -0.20 0.10 -0.07 0.04 0.00 -0.10 -0.30 0.16 0.11 21 1 0.11 -0.16 -0.10 -0.11 0.06 0.10 -0.10 0.00 0.08 22 6 0.04 -0.01 0.14 -0.05 -0.03 0.03 0.10 0.06 -0.14 23 1 0.26 0.11 -0.37 -0.08 0.05 0.05 -0.05 0.02 0.11 24 1 -0.52 -0.20 -0.03 -0.03 -0.07 0.02 0.24 0.26 -0.04 25 6 0.03 -0.06 0.00 0.06 0.00 0.03 0.13 -0.15 -0.07 26 1 0.02 0.13 -0.10 -0.14 0.11 0.11 -0.13 0.03 0.07 27 1 -0.04 -0.17 -0.04 -0.05 -0.13 -0.20 -0.08 -0.40 -0.19 28 6 -0.04 0.02 -0.08 0.00 0.07 -0.04 -0.07 -0.01 0.10 29 1 0.04 0.01 0.14 -0.02 0.06 -0.19 -0.20 0.03 0.22 30 1 0.04 0.22 -0.16 -0.14 0.00 0.12 -0.13 0.02 0.14 25 26 27 A A A Frequencies -- 915.7992 933.5335 936.4465 Red. masses -- 1.8598 1.7305 2.0213 Frc consts -- 0.9190 0.8885 1.0444 IR Inten -- 6.6077 17.4486 2.3468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 0.01 0.03 0.01 0.02 0.01 0.05 0.05 2 6 0.04 0.06 0.02 -0.01 -0.03 -0.09 0.02 0.04 0.10 3 6 0.01 0.03 -0.07 0.03 -0.02 0.02 0.01 0.03 -0.02 4 6 0.01 0.01 0.05 0.02 0.02 -0.01 0.02 0.02 0.02 5 1 0.36 -0.24 -0.13 -0.02 0.15 -0.03 0.10 0.17 -0.10 6 1 0.04 0.02 0.05 -0.09 -0.18 0.04 0.10 0.14 0.00 7 6 -0.04 -0.09 0.08 -0.05 0.08 0.04 0.05 -0.13 0.01 8 1 0.20 -0.25 -0.20 -0.06 0.04 -0.02 0.17 -0.16 -0.07 9 1 -0.13 0.24 -0.11 0.01 0.18 0.02 0.00 -0.06 -0.04 10 6 0.01 -0.02 -0.03 0.01 -0.04 -0.07 -0.04 -0.03 0.01 11 1 -0.02 -0.09 0.07 -0.15 -0.18 0.18 0.00 0.03 -0.06 12 1 -0.08 0.23 -0.06 0.05 0.26 0.03 -0.03 -0.12 -0.01 13 6 0.01 0.01 -0.06 0.10 -0.04 0.02 -0.12 0.06 -0.06 14 1 -0.05 -0.10 0.05 -0.03 -0.15 0.28 0.02 0.18 -0.32 15 1 -0.07 0.22 -0.07 -0.09 0.21 -0.07 0.10 -0.14 0.06 16 6 -0.06 -0.01 0.07 -0.03 0.01 0.05 0.03 0.04 -0.03 17 1 -0.07 0.25 -0.06 0.00 0.17 0.02 0.02 -0.11 0.02 18 1 0.14 -0.12 -0.10 0.05 -0.04 -0.04 -0.05 0.10 0.10 19 6 -0.01 0.05 0.03 -0.07 -0.06 -0.02 -0.05 -0.05 -0.04 20 1 -0.22 0.09 0.03 0.19 -0.08 0.23 0.22 -0.08 0.16 21 1 0.08 -0.13 -0.04 -0.08 0.30 -0.04 -0.07 0.29 -0.05 22 6 0.06 0.04 -0.05 0.04 0.02 -0.01 0.03 0.03 -0.01 23 1 0.07 -0.08 -0.01 -0.03 0.21 -0.03 -0.03 0.22 -0.05 24 1 0.05 0.15 -0.02 0.03 -0.04 -0.02 0.04 -0.07 -0.02 25 6 0.00 -0.06 -0.06 0.04 0.00 0.01 0.03 0.01 0.01 26 1 0.07 -0.14 -0.04 -0.03 0.22 -0.05 0.00 0.21 -0.07 27 1 0.04 -0.01 0.03 -0.07 -0.17 0.00 -0.03 -0.08 -0.02 28 6 0.02 -0.04 0.07 -0.08 -0.04 -0.03 -0.05 -0.11 -0.02 29 1 -0.12 0.00 0.14 0.11 -0.07 0.23 0.22 -0.15 0.29 30 1 0.13 -0.14 -0.04 -0.05 0.28 -0.07 0.04 0.27 -0.13 28 29 30 A A A Frequencies -- 960.3426 994.1257 1022.6576 Red. masses -- 2.0972 1.6287 2.2222 Frc consts -- 1.1396 0.9484 1.3693 IR Inten -- 13.3550 7.2701 5.9285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.04 -0.06 0.06 0.05 0.00 0.03 -0.03 2 6 0.00 0.07 0.01 -0.02 -0.04 -0.02 -0.03 -0.01 -0.06 3 6 -0.02 0.00 0.00 -0.01 -0.01 -0.02 -0.05 0.02 0.00 4 6 -0.01 0.00 0.03 -0.05 -0.04 0.06 -0.04 0.02 0.01 5 1 0.17 0.02 -0.06 0.19 -0.22 0.03 0.07 0.05 -0.09 6 1 -0.13 0.12 0.00 0.10 0.00 -0.08 -0.09 -0.09 0.02 7 6 -0.05 -0.04 -0.08 0.01 0.05 0.02 0.02 0.01 0.02 8 1 -0.26 -0.04 -0.07 0.10 0.07 0.07 0.10 0.02 0.04 9 1 -0.14 -0.19 -0.07 0.01 0.05 0.01 0.09 0.06 0.04 10 6 0.05 0.15 0.07 0.00 -0.04 -0.01 -0.01 -0.01 -0.01 11 1 0.09 0.43 -0.28 0.05 -0.15 0.08 -0.05 -0.01 0.02 12 1 -0.09 -0.13 -0.07 0.00 0.04 0.00 0.05 0.01 0.03 13 6 0.09 -0.05 0.08 -0.01 0.01 -0.02 0.00 0.03 0.02 14 1 -0.02 -0.17 0.21 0.00 0.02 -0.02 0.04 0.19 0.03 15 1 -0.09 -0.01 -0.05 0.02 0.04 0.01 0.02 -0.01 0.02 16 6 -0.06 -0.12 -0.03 0.02 0.02 0.02 0.03 -0.05 0.01 17 1 -0.12 0.04 -0.15 0.05 0.02 0.05 0.07 -0.02 0.05 18 1 -0.04 -0.22 -0.29 0.07 0.04 0.09 0.10 -0.04 0.04 19 6 0.02 0.00 -0.03 0.05 0.09 -0.02 0.11 -0.09 -0.01 20 1 0.11 -0.02 -0.11 0.01 0.05 -0.46 0.21 -0.10 -0.16 21 1 -0.05 0.06 0.05 -0.12 -0.13 0.22 0.09 -0.07 -0.02 22 6 -0.01 0.01 -0.01 -0.03 -0.03 -0.06 -0.12 0.06 0.07 23 1 -0.04 0.08 0.01 -0.13 -0.02 0.13 0.01 -0.05 -0.03 24 1 0.07 -0.05 -0.01 0.24 -0.14 -0.01 -0.31 0.42 0.05 25 6 0.02 0.01 0.01 0.05 0.01 0.06 0.09 0.01 -0.13 26 1 -0.02 0.08 0.00 -0.11 0.06 0.13 -0.07 0.00 0.04 27 1 0.02 0.03 -0.08 -0.02 -0.05 -0.15 0.14 0.26 -0.45 28 6 0.00 -0.09 -0.01 -0.01 -0.05 -0.07 -0.05 -0.08 0.12 29 1 0.20 -0.12 0.10 0.41 -0.17 -0.15 0.00 -0.06 0.17 30 1 0.03 0.10 -0.06 -0.20 0.19 0.11 -0.14 0.04 0.18 31 32 33 A A A Frequencies -- 1035.3870 1057.3873 1063.3626 Red. masses -- 1.9273 1.7646 1.0681 Frc consts -- 1.2173 1.1624 0.7116 IR Inten -- 5.6696 0.5378 0.5706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.02 -0.02 0.00 2 6 -0.07 0.02 -0.09 0.05 0.04 -0.05 -0.01 0.00 -0.01 3 6 -0.01 0.07 0.01 0.00 -0.03 0.08 -0.02 0.00 -0.01 4 6 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 5 1 -0.01 -0.03 0.02 -0.01 -0.01 0.01 -0.09 -0.23 0.17 6 1 -0.33 0.01 0.00 -0.04 -0.03 0.02 -0.01 0.00 -0.01 7 6 0.07 -0.06 0.06 0.07 -0.01 -0.08 0.00 0.01 0.01 8 1 0.25 -0.06 0.02 0.27 0.22 0.26 0.03 0.01 0.01 9 1 0.19 0.13 0.08 -0.16 -0.31 -0.07 0.03 0.03 0.02 10 6 -0.07 -0.01 -0.05 -0.08 -0.06 0.08 0.01 0.00 0.00 11 1 -0.36 0.22 -0.05 0.09 -0.01 -0.06 0.01 -0.02 0.01 12 1 0.14 -0.01 0.10 -0.21 -0.16 -0.07 0.02 0.00 0.01 13 6 0.04 0.09 0.08 0.05 0.05 -0.10 0.00 0.01 0.00 14 1 0.11 0.56 0.18 -0.03 0.10 0.15 0.01 0.05 0.00 15 1 -0.01 -0.05 0.02 -0.19 -0.01 -0.23 0.01 0.00 0.01 16 6 0.03 -0.14 -0.02 -0.07 0.01 0.08 0.01 -0.01 0.00 17 1 0.02 -0.05 -0.02 -0.29 0.17 -0.26 0.02 -0.01 0.02 18 1 0.12 -0.12 -0.03 0.39 0.01 0.25 0.03 -0.01 0.02 19 6 -0.03 0.02 0.01 0.00 -0.01 0.01 0.03 0.00 -0.02 20 1 -0.09 0.04 0.09 0.01 -0.01 0.01 0.19 -0.06 -0.30 21 1 0.02 -0.01 -0.04 -0.02 0.01 0.02 -0.20 0.04 0.24 22 6 0.03 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.02 0.00 23 1 0.01 -0.02 0.01 -0.01 0.01 0.01 -0.10 0.25 0.01 24 1 0.10 -0.12 -0.01 0.00 0.01 0.00 0.09 -0.17 -0.01 25 6 -0.03 0.00 0.04 0.00 0.00 0.00 0.02 0.00 0.01 26 1 0.02 -0.04 0.01 0.00 0.02 0.00 0.04 0.15 -0.09 27 1 -0.02 -0.02 0.10 -0.01 -0.02 0.02 -0.01 -0.03 0.00 28 6 0.03 0.00 -0.04 -0.01 0.01 0.00 0.01 0.00 0.01 29 1 0.10 -0.03 -0.10 -0.03 0.02 0.02 -0.37 0.12 0.30 30 1 0.03 -0.03 -0.03 -0.01 0.01 0.00 0.38 -0.14 -0.34 34 35 36 A A A Frequencies -- 1084.1657 1101.5449 1106.6966 Red. masses -- 1.5008 1.3552 1.6229 Frc consts -- 1.0394 0.9689 1.1711 IR Inten -- 4.9894 1.3782 13.6861 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 -0.02 -0.02 -0.03 -0.02 -0.04 -0.04 2 6 0.00 0.00 -0.01 0.03 0.01 0.02 0.00 -0.02 0.07 3 6 -0.01 0.00 0.00 0.10 0.00 -0.04 0.12 -0.02 0.04 4 6 -0.02 0.03 0.01 0.04 -0.02 0.02 0.06 -0.02 0.01 5 1 0.02 0.05 0.00 0.02 -0.17 0.04 -0.02 -0.20 0.06 6 1 0.00 -0.01 -0.01 0.08 0.03 -0.02 -0.02 0.19 -0.07 7 6 0.00 0.01 0.00 0.01 0.00 0.04 0.05 -0.03 0.00 8 1 -0.01 0.01 0.01 -0.38 -0.18 -0.22 0.37 0.09 0.15 9 1 -0.01 -0.01 0.00 0.28 0.15 0.14 -0.31 -0.12 -0.16 10 6 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.06 0.01 -0.04 11 1 0.04 -0.04 0.02 -0.15 0.14 -0.06 -0.21 0.12 -0.04 12 1 -0.02 0.01 -0.01 0.16 -0.17 0.09 -0.09 0.13 -0.05 13 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.02 0.01 0.03 14 1 0.00 -0.01 -0.01 0.01 0.10 0.05 -0.01 -0.05 0.04 15 1 0.01 0.01 0.01 -0.09 -0.30 -0.09 0.00 0.20 0.03 16 6 0.01 0.00 0.01 -0.05 0.04 0.01 -0.04 0.01 -0.05 17 1 0.02 0.00 0.02 -0.34 -0.02 -0.32 0.08 0.05 0.08 18 1 0.02 0.00 0.02 0.13 0.08 0.18 -0.38 -0.05 -0.32 19 6 0.08 -0.03 -0.03 0.04 -0.01 0.01 0.05 -0.01 0.01 20 1 -0.36 0.11 0.40 -0.03 0.00 -0.04 -0.02 0.00 -0.05 21 1 0.30 -0.11 -0.28 0.00 -0.05 0.05 -0.01 -0.07 0.07 22 6 -0.08 0.08 -0.02 -0.04 0.01 0.00 -0.06 0.02 0.00 23 1 -0.14 0.11 0.07 -0.06 0.01 0.04 -0.07 0.00 0.06 24 1 0.20 -0.26 -0.01 -0.01 0.07 0.01 -0.03 0.10 0.02 25 6 0.02 -0.06 0.08 0.02 0.00 0.01 0.03 0.00 0.01 26 1 -0.13 -0.11 0.21 -0.04 0.08 0.01 -0.05 0.10 0.02 27 1 0.08 0.19 -0.33 -0.04 -0.10 0.00 -0.05 -0.13 0.02 28 6 0.01 0.00 -0.09 -0.05 0.04 -0.02 -0.06 0.05 -0.02 29 1 -0.17 0.06 0.21 -0.08 0.05 0.05 -0.13 0.07 0.08 30 1 0.06 0.04 -0.13 -0.13 0.12 0.07 -0.17 0.16 0.08 37 38 39 A A A Frequencies -- 1121.3212 1145.2483 1160.4878 Red. masses -- 1.1823 1.5400 1.2332 Frc consts -- 0.8759 1.1901 0.9785 IR Inten -- 3.3324 0.3507 1.2221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.08 0.00 0.00 0.00 2 6 -0.02 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.03 0.01 3 6 0.00 -0.01 -0.01 -0.02 0.01 0.00 -0.01 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.01 5 1 -0.01 0.00 0.00 0.03 0.13 -0.16 -0.01 0.02 -0.01 6 1 0.11 -0.07 0.02 -0.01 -0.03 0.02 0.22 -0.15 0.03 7 6 0.07 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.02 0.03 8 1 -0.18 -0.06 -0.09 -0.03 -0.01 -0.02 0.18 0.07 0.09 9 1 0.14 -0.05 0.05 0.00 -0.01 0.00 0.02 0.09 0.02 10 6 -0.04 0.04 0.01 0.01 0.00 0.01 0.00 0.01 -0.01 11 1 0.28 -0.26 0.10 0.04 -0.03 0.01 -0.22 0.30 -0.15 12 1 -0.24 0.20 -0.13 -0.01 0.01 -0.01 0.20 -0.21 0.11 13 6 0.02 -0.04 -0.03 0.00 0.00 0.00 0.01 -0.02 -0.06 14 1 0.08 0.47 0.18 0.00 -0.01 -0.01 0.00 -0.01 -0.01 15 1 -0.11 -0.31 -0.14 0.01 0.01 0.01 -0.09 -0.17 -0.14 16 6 -0.01 0.02 0.05 0.01 -0.01 0.00 -0.03 0.03 0.03 17 1 0.09 0.14 0.13 0.03 -0.01 0.02 0.05 0.09 0.08 18 1 -0.29 -0.09 -0.31 0.04 0.00 0.03 -0.14 -0.05 -0.18 19 6 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.05 0.01 0.01 20 1 0.00 0.00 0.00 0.03 -0.03 0.01 0.11 -0.04 -0.07 21 1 -0.01 0.00 0.01 -0.02 -0.09 0.09 -0.13 0.08 0.11 22 6 0.00 0.00 0.00 -0.02 -0.04 -0.06 0.08 0.00 0.01 23 1 0.00 0.00 0.00 0.07 -0.47 0.12 0.12 -0.07 -0.05 24 1 0.00 0.00 0.00 -0.12 0.56 0.04 0.01 -0.05 -0.01 25 6 0.00 0.00 0.00 0.04 0.05 0.13 -0.02 0.00 0.01 26 1 0.00 0.00 0.00 -0.11 0.09 0.21 -0.08 -0.30 0.23 27 1 0.00 0.01 0.00 -0.05 -0.09 0.02 0.14 0.35 -0.27 28 6 0.00 0.00 0.00 -0.01 -0.03 -0.08 -0.01 0.00 -0.03 29 1 0.01 0.00 0.00 -0.05 0.00 0.18 -0.09 0.02 0.12 30 1 0.01 0.00 0.00 0.28 0.02 -0.34 -0.03 0.03 -0.01 40 41 42 A A A Frequencies -- 1162.8008 1165.6594 1175.1162 Red. masses -- 1.7675 1.6415 1.3552 Frc consts -- 1.4081 1.3141 1.1026 IR Inten -- 3.6838 1.0190 1.0400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.00 0.02 0.02 -0.01 -0.01 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.00 3 6 0.03 0.00 0.00 -0.05 -0.01 -0.01 0.01 0.04 -0.01 4 6 -0.01 -0.02 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 5 1 0.03 0.04 -0.07 0.08 0.20 -0.15 -0.02 -0.06 0.04 6 1 -0.14 0.15 -0.06 0.17 -0.14 0.03 -0.04 0.01 0.00 7 6 0.00 -0.01 -0.01 -0.03 0.03 0.02 0.07 -0.02 -0.03 8 1 -0.09 -0.03 -0.05 0.16 0.07 0.08 -0.24 -0.05 -0.07 9 1 -0.09 -0.06 -0.05 0.02 0.07 0.02 0.53 0.06 0.24 10 6 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.11 -0.02 0.08 11 1 0.15 -0.24 0.12 -0.11 0.20 -0.10 -0.08 0.13 -0.08 12 1 -0.10 0.17 -0.06 0.19 -0.21 0.10 -0.25 -0.05 -0.06 13 6 -0.01 0.02 0.06 0.01 -0.01 -0.06 0.03 0.03 -0.05 14 1 0.02 0.08 0.02 0.01 0.05 0.00 -0.09 -0.40 -0.02 15 1 0.07 0.08 0.11 -0.07 -0.16 -0.11 0.00 0.38 -0.02 16 6 0.01 -0.02 -0.03 -0.01 0.01 0.03 0.01 -0.01 0.00 17 1 -0.12 -0.08 -0.15 0.12 0.08 0.15 0.25 0.06 0.25 18 1 0.08 0.05 0.13 -0.08 -0.05 -0.14 0.01 -0.02 -0.03 19 6 0.00 -0.04 -0.02 0.08 -0.04 -0.02 0.00 -0.01 0.00 20 1 0.18 -0.08 -0.14 -0.02 0.00 -0.02 0.03 -0.01 -0.03 21 1 -0.31 0.21 0.31 -0.03 0.05 0.07 -0.04 0.02 0.04 22 6 0.07 0.14 0.02 -0.06 0.12 0.00 0.01 0.02 0.00 23 1 0.15 0.00 -0.08 -0.05 0.08 0.01 0.01 0.01 -0.01 24 1 -0.09 0.18 0.01 -0.07 0.23 0.02 -0.02 0.03 0.00 25 6 -0.07 -0.13 0.06 -0.03 -0.11 0.04 -0.01 -0.02 0.01 26 1 -0.05 -0.33 0.17 0.08 0.16 -0.19 0.00 -0.03 0.01 27 1 0.05 0.13 -0.06 -0.16 -0.41 0.35 0.00 0.00 0.00 28 6 0.04 0.03 -0.08 0.07 0.01 -0.02 0.01 0.00 -0.02 29 1 -0.06 0.04 0.04 0.12 -0.03 -0.16 0.01 0.00 0.00 30 1 -0.20 0.00 0.18 0.02 -0.14 0.05 -0.05 0.00 0.04 43 44 45 A A A Frequencies -- 1198.5221 1201.3523 1212.2443 Red. masses -- 1.3643 1.6269 1.4586 Frc consts -- 1.1547 1.3834 1.2629 IR Inten -- 3.8239 0.9363 4.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.11 0.00 0.01 0.03 0.00 -0.02 0.09 2 6 0.00 0.00 0.00 0.02 -0.02 -0.02 0.05 -0.02 0.03 3 6 0.01 0.00 0.01 -0.05 -0.01 0.00 -0.02 -0.06 -0.03 4 6 0.00 0.00 0.01 -0.03 0.00 -0.01 -0.03 -0.05 -0.02 5 1 -0.16 -0.40 0.44 -0.02 0.00 0.05 0.11 0.30 -0.18 6 1 -0.07 0.05 -0.01 0.24 -0.21 0.05 0.21 -0.09 0.01 7 6 -0.02 0.00 0.00 0.09 -0.02 0.01 0.01 0.03 0.01 8 1 -0.04 -0.02 -0.03 0.29 0.11 0.17 0.03 0.06 0.06 9 1 -0.06 -0.02 -0.02 0.18 0.11 0.03 0.23 0.08 0.11 10 6 0.02 -0.01 0.01 -0.07 0.11 -0.06 -0.03 -0.04 0.03 11 1 0.01 -0.01 0.00 -0.14 0.15 -0.06 0.08 -0.11 0.05 12 1 0.06 -0.07 0.03 -0.28 0.43 -0.17 0.03 -0.08 0.06 13 6 0.00 0.01 -0.02 -0.03 -0.11 0.07 0.01 0.08 0.03 14 1 0.01 0.05 0.01 -0.04 -0.27 -0.06 0.02 0.15 0.03 15 1 -0.01 -0.04 -0.03 0.01 -0.15 0.08 0.04 0.39 0.08 16 6 -0.01 0.00 0.01 0.02 0.03 0.00 -0.03 -0.02 -0.06 17 1 0.05 0.03 0.06 -0.22 -0.17 -0.22 -0.30 -0.04 -0.37 18 1 0.00 -0.01 -0.01 0.11 0.04 0.12 -0.29 -0.04 -0.23 19 6 -0.05 0.02 -0.12 -0.01 0.00 -0.02 0.00 0.03 -0.04 20 1 0.18 -0.04 -0.17 0.04 -0.01 -0.05 0.02 0.01 -0.13 21 1 0.25 0.07 -0.46 0.06 0.02 -0.10 0.06 0.04 -0.10 22 6 0.00 0.03 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 23 1 0.12 -0.22 -0.06 0.02 -0.02 -0.01 0.08 -0.17 -0.03 24 1 -0.16 0.31 0.01 -0.03 0.08 0.00 0.01 0.00 0.00 25 6 0.00 -0.01 0.03 0.00 -0.02 0.01 0.01 0.01 0.00 26 1 -0.03 -0.04 0.07 0.00 -0.02 0.01 0.02 0.05 -0.02 27 1 -0.03 -0.08 0.05 -0.02 -0.05 0.03 -0.01 -0.02 -0.01 28 6 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.01 0.01 29 1 0.01 0.00 0.02 0.06 -0.02 -0.05 -0.12 0.04 0.06 30 1 0.02 -0.01 -0.03 0.09 -0.07 -0.07 0.05 -0.03 -0.03 46 47 48 A A A Frequencies -- 1223.6491 1234.1738 1243.8852 Red. masses -- 1.2362 1.1638 1.3640 Frc consts -- 1.0905 1.0444 1.2434 IR Inten -- 1.6251 2.8427 1.3448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.08 0.00 -0.04 0.04 -0.01 -0.02 0.05 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 3 6 0.01 0.02 0.01 0.02 0.01 0.00 0.02 -0.01 0.00 4 6 0.01 -0.05 -0.01 0.01 -0.06 -0.02 0.00 -0.02 -0.03 5 1 0.10 0.28 -0.21 0.13 0.31 -0.25 0.04 0.09 -0.06 6 1 -0.16 0.12 -0.04 -0.12 0.09 -0.02 -0.15 0.15 -0.05 7 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 8 1 0.02 -0.01 -0.01 -0.03 -0.01 -0.02 -0.02 0.01 0.01 9 1 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.02 0.03 0.00 10 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 11 1 -0.05 0.06 -0.03 -0.02 0.02 -0.01 -0.03 0.02 -0.01 12 1 -0.06 0.09 -0.05 -0.03 0.04 -0.02 -0.03 0.06 -0.02 13 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 14 1 -0.01 -0.08 0.00 -0.01 -0.03 0.01 -0.01 -0.05 0.00 15 1 -0.03 -0.22 -0.05 -0.02 -0.11 -0.03 -0.03 -0.15 -0.04 16 6 -0.01 0.01 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 17 1 0.15 0.02 0.19 0.09 0.02 0.11 0.08 0.10 0.09 18 1 0.15 0.02 0.12 0.08 0.01 0.05 0.02 0.04 0.09 19 6 0.00 0.03 -0.04 -0.01 0.04 0.05 0.05 -0.01 -0.08 20 1 -0.04 0.02 -0.12 0.29 -0.06 -0.28 -0.30 0.09 0.05 21 1 -0.04 0.07 0.01 0.26 -0.18 -0.23 -0.22 0.27 0.18 22 6 -0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.01 0.02 0.04 23 1 0.16 -0.39 -0.05 -0.18 0.41 0.03 0.16 -0.21 -0.08 24 1 0.06 -0.10 -0.01 -0.01 0.10 0.01 0.00 -0.06 0.01 25 6 0.01 0.02 0.01 0.00 0.00 -0.02 0.05 0.01 -0.03 26 1 0.11 0.28 -0.22 -0.13 -0.29 0.25 -0.13 -0.21 0.26 27 1 0.02 0.06 -0.04 -0.05 -0.10 0.10 -0.02 -0.10 0.04 28 6 0.03 0.01 -0.02 -0.03 0.02 0.00 -0.08 0.02 0.07 29 1 -0.30 0.11 0.27 -0.10 0.04 -0.05 0.09 -0.04 -0.37 30 1 -0.20 0.04 0.22 0.05 0.05 -0.08 0.30 0.10 -0.34 49 50 51 A A A Frequencies -- 1255.5834 1260.2759 1266.7969 Red. masses -- 1.5922 1.2112 1.1102 Frc consts -- 1.4789 1.1335 1.0497 IR Inten -- 3.4972 46.5513 16.1062 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 2 6 0.06 -0.02 0.04 -0.02 0.01 -0.02 0.01 0.00 0.01 3 6 0.00 -0.03 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 4 6 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 -0.09 0.07 0.01 0.03 -0.02 -0.01 -0.02 0.01 6 1 -0.08 0.09 -0.01 0.01 -0.02 0.00 -0.05 0.05 -0.01 7 6 -0.09 0.01 -0.04 0.04 -0.02 0.01 0.02 -0.08 -0.02 8 1 0.24 0.09 0.09 -0.12 0.02 0.04 -0.35 0.32 0.50 9 1 0.36 0.09 0.18 -0.13 0.06 -0.10 -0.05 0.63 -0.27 10 6 0.07 -0.08 0.02 -0.03 0.03 -0.01 0.02 -0.01 0.01 11 1 -0.02 0.08 -0.06 0.03 0.03 -0.05 0.01 -0.04 0.03 12 1 -0.20 0.39 -0.11 0.09 -0.07 0.06 -0.01 -0.04 -0.02 13 6 0.00 0.10 0.04 -0.01 -0.05 -0.02 0.00 0.01 0.01 14 1 -0.01 -0.08 -0.05 -0.01 -0.03 -0.01 0.04 0.05 -0.08 15 1 -0.06 -0.46 -0.07 0.03 0.09 0.02 -0.07 0.00 -0.05 16 6 -0.05 -0.05 -0.05 0.08 -0.07 0.01 -0.02 0.01 0.00 17 1 0.05 0.32 -0.02 0.03 0.63 -0.20 0.01 -0.06 0.04 18 1 -0.21 0.10 0.16 -0.46 0.27 0.42 0.06 -0.03 -0.05 19 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 -0.01 0.06 0.02 -0.01 -0.03 0.00 0.00 0.01 21 1 0.03 -0.05 -0.02 0.02 -0.01 -0.02 0.00 -0.01 0.00 22 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.05 0.07 0.03 0.00 -0.01 0.00 -0.01 0.01 0.00 24 1 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 25 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 26 1 0.04 0.02 -0.05 0.00 0.01 -0.01 0.04 -0.01 -0.03 27 1 0.00 0.02 -0.04 0.00 0.00 0.01 -0.02 -0.01 -0.04 28 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 29 1 0.05 -0.01 0.08 -0.02 0.01 0.00 -0.01 0.00 0.01 30 1 -0.04 -0.07 0.06 0.00 0.01 0.00 -0.01 0.01 0.01 52 53 54 A A A Frequencies -- 1282.8379 1286.4507 1288.0888 Red. masses -- 1.1009 1.1199 1.0944 Frc consts -- 1.0675 1.0920 1.0698 IR Inten -- 25.8276 22.2237 24.6123 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.01 0.00 0.01 0.01 0.03 -0.02 0.00 0.00 0.00 6 1 -0.02 0.02 -0.01 -0.07 0.07 -0.02 -0.01 0.01 0.00 7 6 0.00 0.00 0.00 0.02 0.01 0.01 0.01 -0.01 0.00 8 1 0.02 -0.01 -0.02 0.00 -0.02 -0.03 -0.05 0.03 0.05 9 1 -0.01 -0.03 0.01 -0.03 -0.03 0.00 -0.03 0.06 -0.04 10 6 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.05 -0.04 0.00 11 1 0.03 0.01 -0.03 0.02 -0.03 0.01 0.35 0.13 -0.35 12 1 0.03 0.02 0.03 0.04 -0.04 0.03 0.28 0.34 0.26 13 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.05 14 1 -0.02 -0.01 0.06 0.02 -0.02 -0.04 -0.18 -0.08 0.43 15 1 0.05 0.00 0.03 -0.05 0.00 -0.04 0.38 -0.13 0.24 16 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 17 1 0.00 0.00 0.00 0.02 0.01 0.03 -0.02 -0.06 0.00 18 1 0.00 0.00 0.00 0.02 0.01 0.02 0.03 -0.03 -0.05 19 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 -0.05 0.02 0.03 0.07 -0.01 0.04 -0.04 0.01 -0.02 21 1 -0.03 0.02 0.03 0.00 -0.06 0.02 0.00 0.04 0.00 22 6 -0.04 -0.03 0.02 0.05 0.04 -0.03 0.01 0.00 0.00 23 1 0.16 0.16 -0.38 -0.21 -0.13 0.47 -0.04 0.00 0.07 24 1 0.35 0.23 0.13 -0.45 -0.21 -0.15 -0.07 -0.02 -0.02 25 6 -0.02 0.06 0.04 -0.01 0.03 0.03 0.00 0.00 -0.01 26 1 0.39 -0.35 -0.14 0.35 -0.21 -0.17 -0.03 0.01 0.02 27 1 -0.24 -0.31 -0.36 -0.17 -0.19 -0.35 0.01 0.01 0.03 28 6 0.00 -0.01 0.00 -0.02 0.01 0.02 0.00 0.00 0.00 29 1 0.00 0.00 0.06 0.08 -0.02 0.02 0.01 0.00 0.04 30 1 -0.02 -0.02 0.03 0.05 -0.08 -0.03 -0.01 -0.03 0.01 55 56 57 A A A Frequencies -- 1291.7083 1292.0204 1299.2570 Red. masses -- 1.2147 1.2942 1.2360 Frc consts -- 1.1941 1.2729 1.2294 IR Inten -- 5.7761 14.6713 35.7330 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 0.00 0.02 -0.01 0.00 0.01 2 6 0.02 -0.01 0.01 -0.02 0.01 -0.02 -0.04 0.02 -0.02 3 6 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.00 0.03 0.02 4 6 -0.02 0.00 0.00 0.02 -0.01 0.00 0.03 -0.01 0.01 5 1 0.01 0.02 0.00 0.01 -0.01 0.00 0.00 -0.04 0.03 6 1 -0.09 0.09 -0.03 0.04 -0.04 0.00 0.17 -0.16 0.05 7 6 0.03 0.01 0.02 -0.04 -0.02 -0.02 -0.03 -0.01 -0.02 8 1 0.00 -0.02 -0.02 0.04 0.04 0.05 -0.01 -0.01 -0.01 9 1 -0.04 -0.03 -0.01 0.08 0.05 0.02 0.01 -0.03 0.01 10 6 -0.06 0.01 -0.02 0.07 0.01 0.02 0.01 -0.05 0.02 11 1 0.18 -0.06 -0.07 -0.30 0.03 0.19 0.13 0.12 -0.20 12 1 0.18 0.03 0.14 -0.27 -0.19 -0.23 0.05 0.26 0.08 13 6 0.03 -0.01 0.04 -0.04 -0.02 -0.06 -0.01 -0.01 0.03 14 1 0.09 -0.05 -0.23 -0.10 0.09 0.28 0.12 0.09 -0.29 15 1 -0.25 0.04 -0.16 0.30 0.00 0.19 -0.23 0.13 -0.12 16 6 -0.02 0.00 -0.01 0.03 0.00 0.03 0.03 -0.01 0.02 17 1 0.05 0.02 0.06 -0.06 0.00 -0.08 -0.02 -0.04 -0.03 18 1 0.04 0.01 0.05 -0.05 -0.01 -0.03 -0.01 -0.01 -0.02 19 6 0.02 -0.01 -0.01 0.03 -0.01 -0.02 0.03 -0.02 0.00 20 1 -0.20 0.05 -0.02 -0.26 0.05 -0.08 -0.30 0.05 -0.16 21 1 -0.02 0.17 0.00 -0.04 0.24 0.01 0.00 0.33 -0.05 22 6 0.00 -0.05 0.01 0.02 -0.03 0.01 0.02 -0.04 0.00 23 1 -0.03 0.12 -0.03 -0.09 0.08 0.12 -0.11 0.12 0.12 24 1 -0.03 0.09 0.02 -0.18 0.02 -0.03 -0.17 0.08 -0.02 25 6 0.01 0.03 -0.03 0.01 0.06 -0.03 -0.01 0.04 0.00 26 1 -0.13 -0.03 0.12 -0.05 -0.17 0.13 0.02 -0.13 0.05 27 1 0.02 -0.01 0.15 -0.06 -0.12 0.11 -0.06 -0.09 0.04 28 6 -0.01 0.03 -0.04 -0.01 0.01 -0.04 0.04 -0.04 -0.01 29 1 0.29 -0.05 0.44 0.06 0.00 0.30 -0.31 0.07 -0.08 30 1 -0.05 -0.51 0.09 -0.09 -0.21 0.10 -0.10 0.34 0.06 58 59 60 A A A Frequencies -- 1304.2140 1308.6369 1316.1087 Red. masses -- 1.3608 1.4867 1.5069 Frc consts -- 1.3637 1.5000 1.5379 IR Inten -- 9.0063 8.9639 15.1707 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.03 2 6 0.04 -0.02 0.03 -0.03 0.03 -0.01 -0.02 0.00 -0.01 3 6 -0.01 -0.03 -0.02 -0.01 0.04 0.02 0.03 0.01 0.02 4 6 -0.04 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 5 1 0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.03 -0.05 6 1 -0.11 0.12 -0.03 0.49 -0.39 0.12 -0.02 0.00 0.00 7 6 0.04 0.01 0.03 0.09 0.02 0.03 -0.01 0.01 -0.01 8 1 0.03 -0.01 -0.01 -0.35 -0.08 -0.12 -0.10 -0.01 -0.03 9 1 -0.02 -0.01 0.00 -0.36 -0.09 -0.18 -0.05 -0.02 -0.03 10 6 -0.04 0.05 -0.03 0.00 -0.06 -0.01 0.05 -0.06 0.03 11 1 -0.04 -0.17 0.18 -0.16 -0.02 0.07 -0.09 0.22 -0.15 12 1 0.03 -0.24 -0.02 -0.10 0.04 -0.08 -0.10 0.21 -0.04 13 6 0.02 0.03 0.00 0.02 0.13 0.03 -0.03 -0.03 -0.01 14 1 -0.08 -0.15 0.15 -0.07 -0.25 0.02 0.06 0.17 -0.09 15 1 0.09 -0.14 0.03 0.03 -0.28 -0.01 -0.05 0.13 -0.01 16 6 -0.04 0.00 -0.03 -0.03 -0.06 -0.06 0.03 0.02 0.03 17 1 0.05 0.05 0.05 0.07 0.01 0.06 -0.05 -0.04 -0.04 18 1 0.02 0.01 0.04 0.04 -0.02 0.01 -0.02 -0.01 -0.04 19 6 0.01 -0.03 0.06 0.00 0.00 0.00 -0.03 -0.04 0.11 20 1 -0.33 0.03 -0.32 0.00 0.00 -0.03 -0.05 -0.05 -0.42 21 1 0.11 0.44 -0.19 0.00 0.03 -0.01 0.17 0.29 -0.23 22 6 0.03 -0.05 -0.02 -0.01 0.01 0.00 -0.02 0.06 -0.02 23 1 -0.09 0.18 0.03 0.02 -0.05 0.00 0.09 -0.18 -0.04 24 1 -0.04 0.19 0.01 0.02 -0.06 -0.01 0.18 -0.21 -0.01 25 6 -0.03 -0.04 0.04 0.01 0.01 -0.01 0.01 -0.05 0.03 26 1 0.08 0.18 -0.17 0.01 -0.05 0.02 0.10 0.09 -0.12 27 1 0.08 0.20 -0.14 -0.03 -0.06 0.01 0.03 0.08 -0.21 28 6 0.03 -0.02 0.02 0.00 0.01 -0.01 -0.07 0.06 0.03 29 1 -0.09 0.01 -0.17 0.04 -0.01 0.07 0.31 -0.06 -0.01 30 1 0.05 0.14 -0.04 -0.01 -0.07 0.02 0.11 -0.27 -0.09 61 62 63 A A A Frequencies -- 1328.4706 1340.0666 1352.4385 Red. masses -- 1.5071 1.6829 2.1504 Frc consts -- 1.5671 1.7806 2.3174 IR Inten -- 10.4662 9.9889 11.3963 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 -0.01 -0.03 0.01 0.04 0.06 -0.04 2 6 0.00 0.01 0.00 -0.04 -0.01 -0.05 0.06 -0.05 0.02 3 6 -0.01 0.01 0.00 0.01 0.01 0.01 -0.06 -0.08 -0.06 4 6 0.03 0.02 0.01 0.01 0.01 -0.01 -0.11 0.03 0.01 5 1 -0.03 -0.07 0.03 0.01 0.03 -0.03 -0.01 -0.02 0.04 6 1 0.02 -0.05 0.03 -0.26 0.15 -0.06 -0.38 0.32 -0.10 7 6 -0.05 -0.04 -0.02 0.00 -0.01 0.00 0.12 0.10 0.07 8 1 0.20 0.03 0.07 -0.02 -0.01 -0.01 -0.25 -0.04 -0.10 9 1 0.14 0.04 0.07 -0.02 0.00 -0.01 -0.20 -0.05 -0.08 10 6 -0.04 0.07 -0.03 -0.02 -0.01 -0.01 0.02 -0.07 0.01 11 1 0.20 -0.26 0.13 0.03 -0.09 0.04 -0.29 0.26 -0.09 12 1 0.15 -0.20 0.08 0.03 -0.04 0.01 -0.15 0.16 -0.09 13 6 0.02 0.03 0.02 -0.01 0.10 -0.01 -0.02 -0.01 -0.02 14 1 -0.04 -0.18 0.02 -0.07 -0.47 -0.20 0.01 0.07 -0.02 15 1 0.00 -0.11 -0.02 -0.09 -0.33 -0.09 -0.01 0.02 0.00 16 6 0.00 -0.02 -0.01 0.14 0.01 0.15 0.01 0.03 0.03 17 1 0.01 0.01 0.01 -0.28 -0.12 -0.29 -0.09 -0.01 -0.08 18 1 -0.01 -0.01 0.00 -0.27 -0.14 -0.38 -0.07 -0.01 -0.08 19 6 -0.03 -0.04 0.09 0.01 0.01 -0.01 -0.02 -0.02 0.04 20 1 0.04 -0.06 -0.22 0.00 0.01 0.00 0.02 -0.02 0.01 21 1 0.11 0.13 -0.14 -0.02 -0.02 0.02 0.04 0.02 -0.06 22 6 -0.04 0.09 0.01 0.01 -0.01 0.00 -0.02 0.03 0.01 23 1 0.13 -0.30 -0.01 -0.02 0.04 0.00 0.05 -0.12 0.01 24 1 0.17 -0.41 -0.03 -0.02 0.06 0.00 0.05 -0.18 -0.01 25 6 0.03 0.05 -0.05 0.00 -0.01 0.01 0.02 0.05 -0.05 26 1 -0.05 -0.21 0.17 0.01 0.03 -0.03 -0.06 -0.14 0.13 27 1 -0.12 -0.28 0.17 0.02 0.05 -0.04 -0.08 -0.22 0.24 28 6 0.02 -0.03 -0.02 -0.01 0.01 0.00 0.10 -0.09 -0.02 29 1 -0.08 0.01 0.07 0.05 -0.01 -0.01 -0.20 0.02 0.06 30 1 -0.08 0.09 0.06 0.01 -0.03 -0.01 -0.04 0.11 0.06 64 65 66 A A A Frequencies -- 1419.4752 1526.7107 1639.1452 Red. masses -- 6.7118 7.4887 10.0197 Frc consts -- 7.9680 10.2842 15.8613 IR Inten -- 2.1823 17.7002 17.9684 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.41 -0.06 -0.01 0.17 -0.03 0.01 0.06 -0.02 2 6 -0.16 0.08 -0.02 0.27 -0.35 -0.03 -0.15 0.27 0.03 3 6 0.17 -0.04 0.00 -0.31 0.37 0.06 -0.40 -0.39 -0.22 4 6 -0.17 -0.46 -0.03 0.22 -0.24 0.01 0.53 -0.14 0.07 5 1 0.28 -0.09 0.10 0.03 -0.09 0.10 0.02 -0.12 0.10 6 1 0.16 0.04 -0.09 -0.37 -0.05 -0.02 -0.14 0.11 0.09 7 6 -0.01 -0.01 -0.02 0.02 -0.05 0.00 0.09 0.12 0.07 8 1 0.11 0.04 0.04 -0.19 -0.12 -0.14 0.02 0.06 0.11 9 1 0.11 0.01 0.05 -0.19 -0.09 -0.07 0.05 0.10 -0.02 10 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 11 1 0.02 -0.02 0.00 0.04 -0.02 0.02 -0.06 0.06 0.01 12 1 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.02 -0.02 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.08 -0.04 0.01 0.06 0.03 0.00 -0.03 -0.02 15 1 -0.02 -0.03 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 16 6 0.05 -0.02 0.04 -0.05 0.05 -0.02 0.05 -0.04 0.02 17 1 0.03 -0.04 0.05 -0.11 0.04 -0.16 0.07 -0.02 0.09 18 1 0.07 -0.02 0.00 -0.21 0.00 -0.08 0.10 0.00 0.06 19 6 -0.05 -0.04 0.02 0.01 -0.02 0.00 0.01 -0.01 0.00 20 1 -0.03 0.03 0.36 -0.03 0.01 0.10 -0.01 0.00 0.01 21 1 0.04 0.01 -0.09 -0.02 0.02 0.02 0.01 0.02 0.00 22 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 1 0.03 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.03 -0.05 0.00 0.01 0.00 0.00 0.00 0.01 0.01 25 6 0.00 -0.01 0.00 -0.01 -0.02 0.02 -0.01 -0.01 0.02 26 1 0.02 0.03 -0.03 0.01 0.02 -0.02 0.00 0.01 0.00 27 1 0.01 0.04 -0.05 0.00 0.05 -0.07 -0.01 0.05 -0.08 28 6 -0.02 0.07 0.04 -0.06 0.08 -0.01 -0.13 0.10 -0.01 29 1 -0.32 0.10 0.06 -0.09 0.05 0.02 -0.01 0.04 -0.01 30 1 0.11 -0.12 -0.08 -0.06 0.03 0.05 -0.12 0.13 0.09 67 68 69 A A A Frequencies -- 2660.9407 2665.0650 2665.7769 Red. masses -- 1.0788 1.0793 1.0794 Frc consts -- 4.5005 4.5166 4.5193 IR Inten -- 11.6822 18.3583 4.2999 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.01 6 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.02 0.02 -0.05 -0.01 -0.01 0.03 8 1 0.00 -0.05 0.03 0.01 -0.38 0.25 -0.01 0.22 -0.14 9 1 -0.03 0.02 0.06 -0.24 0.16 0.42 0.14 -0.09 -0.24 10 6 0.00 0.00 0.01 -0.01 0.01 0.04 0.00 -0.01 -0.02 11 1 -0.04 -0.05 -0.05 -0.13 -0.20 -0.20 0.08 0.12 0.12 12 1 0.08 0.01 -0.10 0.22 0.05 -0.30 -0.14 -0.03 0.18 13 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.26 0.07 -0.10 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.20 -0.04 0.31 -0.02 0.00 0.04 0.02 0.00 -0.03 16 6 -0.04 -0.03 0.05 0.01 0.01 -0.01 0.00 0.00 0.00 17 1 0.47 -0.14 -0.40 -0.11 0.03 0.09 0.05 -0.01 -0.04 18 1 0.09 0.53 -0.23 -0.02 -0.13 0.05 0.01 0.05 -0.02 19 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.01 20 1 0.00 -0.01 0.00 -0.01 -0.07 0.01 -0.02 -0.12 0.01 21 1 -0.01 0.00 -0.01 -0.08 -0.01 -0.07 -0.13 -0.02 -0.11 22 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.02 -0.01 -0.04 23 1 0.01 0.00 0.01 0.20 0.08 0.11 0.37 0.14 0.21 24 1 0.00 0.00 0.01 -0.05 -0.03 0.20 -0.09 -0.06 0.36 25 6 0.00 0.00 0.00 0.03 0.00 0.01 0.04 0.00 0.02 26 1 -0.01 -0.01 -0.01 -0.15 -0.10 -0.19 -0.25 -0.17 -0.31 27 1 -0.01 0.01 0.00 -0.18 0.11 0.04 -0.31 0.18 0.06 28 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 29 1 0.00 0.00 0.00 0.02 0.07 0.00 0.03 0.10 -0.01 30 1 0.00 0.00 0.00 0.07 0.01 0.07 0.11 0.01 0.11 70 71 72 A A A Frequencies -- 2675.4263 2678.1643 2685.1859 Red. masses -- 1.0836 1.0861 1.0872 Frc consts -- 4.5699 4.5900 4.6186 IR Inten -- 8.1990 13.0075 2.5415 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 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 1 0.04 0.03 0.05 0.00 0.00 0.00 -0.05 -0.04 -0.07 6 1 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 7 6 0.00 0.00 0.00 0.01 0.01 -0.04 0.00 0.00 0.01 8 1 0.00 0.02 -0.01 0.01 -0.29 0.19 0.00 0.09 -0.06 9 1 0.01 -0.01 -0.02 -0.15 0.10 0.26 0.04 -0.03 -0.07 10 6 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.01 0.02 11 1 -0.01 -0.02 -0.02 0.12 0.18 0.18 -0.08 -0.12 -0.12 12 1 0.02 0.00 -0.03 -0.20 -0.04 0.26 0.10 0.02 -0.13 13 6 0.00 0.00 0.00 -0.05 0.00 0.02 -0.01 0.00 0.00 14 1 -0.04 0.01 -0.01 0.40 -0.11 0.15 0.13 -0.03 0.05 15 1 -0.03 0.00 0.04 0.26 0.05 -0.40 0.06 0.01 -0.10 16 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 17 1 -0.02 0.01 0.02 0.18 -0.06 -0.15 0.03 -0.01 -0.03 18 1 -0.01 -0.03 0.01 0.05 0.27 -0.12 0.01 0.06 -0.03 19 6 0.03 0.03 0.02 0.00 0.00 0.00 -0.04 -0.04 -0.02 20 1 -0.06 -0.33 0.04 0.00 -0.02 0.00 0.09 0.47 -0.05 21 1 -0.32 -0.04 -0.27 -0.02 0.00 -0.01 0.38 0.05 0.33 22 6 -0.02 0.00 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.03 23 1 0.28 0.11 0.15 0.03 0.01 0.02 0.21 0.08 0.11 24 1 -0.08 -0.06 0.32 -0.01 -0.01 0.04 -0.07 -0.05 0.31 25 6 -0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.22 0.15 0.27 0.02 0.02 0.03 -0.01 0.00 -0.01 27 1 0.32 -0.18 -0.06 0.04 -0.02 -0.01 -0.01 0.01 0.00 28 6 0.02 0.02 0.02 0.00 0.00 0.00 0.02 0.02 0.02 29 1 -0.06 -0.26 0.02 -0.01 -0.03 0.00 -0.07 -0.30 0.02 30 1 -0.24 -0.02 -0.24 -0.03 0.00 -0.03 -0.24 -0.02 -0.24 73 74 75 A A A Frequencies -- 2686.3406 2690.0457 2733.8677 Red. masses -- 1.0893 1.0899 1.0699 Frc consts -- 4.6315 4.6467 4.7113 IR Inten -- 67.8381 70.8910 73.7165 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.06 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 1 0.02 0.01 0.02 0.03 0.03 0.04 -0.09 -0.07 -0.12 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.22 0.50 0.77 7 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.23 -0.16 0.00 0.02 -0.01 0.00 0.01 0.00 9 1 0.11 -0.08 -0.18 0.01 0.00 -0.01 0.00 0.00 0.01 10 6 -0.01 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.20 -0.31 -0.31 -0.01 -0.02 -0.02 0.00 0.00 0.01 12 1 0.24 0.05 -0.31 0.01 0.00 -0.02 0.01 0.00 -0.01 13 6 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.40 -0.10 0.14 0.03 -0.01 0.01 -0.02 0.01 0.00 15 1 0.18 0.04 -0.29 0.01 0.00 -0.02 0.02 0.00 -0.02 16 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 17 1 0.09 -0.03 -0.08 0.01 0.00 -0.01 0.11 -0.02 -0.10 18 1 0.03 0.17 -0.08 0.00 0.01 -0.01 -0.04 -0.16 0.08 19 6 0.01 0.01 0.01 0.01 0.02 0.01 0.00 0.01 0.00 20 1 -0.03 -0.17 0.02 -0.04 -0.20 0.02 -0.03 -0.11 0.01 21 1 -0.13 -0.02 -0.11 -0.14 -0.02 -0.12 0.03 0.01 0.03 22 6 0.00 0.00 0.01 0.01 0.00 0.03 0.00 0.00 0.00 23 1 -0.06 -0.02 -0.03 -0.18 -0.07 -0.09 -0.04 -0.02 -0.03 24 1 0.02 0.02 -0.09 0.07 0.05 -0.30 -0.01 -0.01 0.06 25 6 0.00 0.00 0.00 0.04 -0.01 0.01 0.00 0.00 0.00 26 1 0.01 0.01 0.02 -0.17 -0.12 -0.21 0.01 0.01 0.02 27 1 0.02 -0.01 0.00 -0.36 0.21 0.06 -0.03 0.01 0.00 28 6 -0.01 -0.01 -0.01 0.04 0.04 0.02 0.00 0.00 0.00 29 1 0.04 0.14 -0.01 -0.12 -0.48 0.03 0.00 0.01 0.00 30 1 0.12 0.01 0.12 -0.35 -0.03 -0.36 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 2735.9802 2739.6773 2741.5368 Red. masses -- 1.0483 1.0447 1.0508 Frc consts -- 4.6233 4.6201 4.6535 IR Inten -- 83.7129 24.4499 16.3199 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.07 -0.05 -0.09 0.04 0.03 0.06 0.03 0.02 0.04 6 1 0.04 0.10 0.15 -0.01 -0.03 -0.05 -0.02 -0.04 -0.06 7 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 8 1 0.00 0.06 -0.05 0.00 -0.11 0.08 0.00 0.16 -0.12 9 1 -0.03 0.02 0.06 0.06 -0.03 -0.11 -0.09 0.05 0.16 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.03 0.03 -0.02 -0.03 -0.03 0.00 0.00 0.00 12 1 0.02 0.00 -0.03 -0.02 0.00 0.02 -0.01 0.00 0.01 13 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.10 0.02 -0.03 -0.01 0.00 0.00 -0.02 0.01 -0.01 15 1 0.02 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.02 16 6 0.02 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.50 0.10 0.43 0.01 0.00 -0.01 0.04 -0.01 -0.03 18 1 0.14 0.59 -0.29 0.00 -0.01 0.01 -0.01 -0.04 0.02 19 6 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 20 1 -0.02 -0.08 0.01 0.00 0.01 0.00 -0.02 -0.09 0.01 21 1 0.03 0.01 0.02 -0.03 -0.01 -0.02 0.00 0.01 0.00 22 6 0.00 0.00 0.00 0.03 0.01 -0.02 0.04 0.02 -0.02 23 1 -0.04 -0.02 -0.03 -0.28 -0.11 -0.19 -0.47 -0.18 -0.30 24 1 -0.01 -0.01 0.05 -0.08 -0.06 0.41 -0.09 -0.08 0.53 25 6 0.00 0.00 0.00 0.01 -0.03 -0.03 0.00 0.03 0.02 26 1 0.01 0.01 0.01 0.34 0.19 0.37 -0.24 -0.14 -0.26 27 1 -0.02 0.01 0.00 -0.52 0.27 0.06 0.28 -0.14 -0.03 28 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 29 1 0.00 0.01 0.00 0.02 0.06 0.00 -0.03 -0.10 0.00 30 1 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.01 0.02 79 80 81 A A A Frequencies -- 2741.7234 2743.3594 2746.2437 Red. masses -- 1.0481 1.0453 1.0548 Frc consts -- 4.6419 4.6353 4.6872 IR Inten -- 62.4706 36.5431 48.3839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 3 6 0.00 -0.01 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 1 0.07 0.06 0.10 0.05 0.04 0.07 0.29 0.24 0.42 6 1 0.00 0.01 0.00 0.01 0.03 0.04 0.05 0.12 0.18 7 6 0.02 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 8 1 0.01 0.52 -0.39 0.00 -0.03 0.02 0.00 -0.07 0.05 9 1 -0.30 0.16 0.53 0.03 -0.02 -0.05 0.03 -0.02 -0.06 10 6 0.00 -0.01 0.00 -0.03 -0.02 0.00 0.01 0.01 0.00 11 1 0.05 0.08 0.08 0.19 0.31 0.34 -0.06 -0.09 -0.10 12 1 0.03 0.00 -0.05 0.23 0.03 -0.34 -0.08 -0.01 0.11 13 6 0.00 0.00 0.00 -0.02 0.01 -0.04 0.00 0.00 0.00 14 1 -0.02 0.01 -0.01 0.52 -0.13 0.15 -0.04 0.01 -0.01 15 1 0.02 0.00 -0.03 -0.29 -0.04 0.39 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 17 1 0.04 -0.01 -0.04 -0.04 0.01 0.04 -0.06 0.01 0.06 18 1 -0.01 -0.05 0.02 0.00 0.01 -0.01 0.02 0.07 -0.04 19 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 0.02 20 1 0.03 0.12 -0.01 0.02 0.08 0.00 0.13 0.54 -0.03 21 1 -0.06 -0.01 -0.04 -0.04 -0.01 -0.04 -0.32 -0.07 -0.26 22 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.08 0.03 0.05 -0.04 -0.01 -0.02 -0.04 -0.02 -0.02 24 1 0.01 0.01 -0.08 -0.01 -0.01 0.04 0.00 0.00 0.00 25 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 26 1 0.13 0.08 0.15 -0.01 0.00 -0.01 -0.07 -0.04 -0.08 27 1 -0.17 0.09 0.02 0.00 0.00 0.00 0.08 -0.04 -0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 29 1 0.01 0.02 0.00 0.00 0.00 0.00 0.05 0.15 0.00 30 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.11 -0.02 -0.10 82 83 84 A A A Frequencies -- 2747.5071 2751.5758 2756.3618 Red. masses -- 1.0543 1.0486 1.0658 Frc consts -- 4.6890 4.6778 4.7709 IR Inten -- 31.6141 21.1525 78.2825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 1 -0.05 -0.04 -0.07 0.00 0.00 0.00 0.38 0.32 0.56 6 1 0.01 0.01 0.02 -0.01 -0.03 -0.04 0.02 0.05 0.07 7 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.06 -0.04 0.00 0.03 -0.02 0.00 -0.02 0.01 9 1 -0.07 0.04 0.11 -0.02 0.01 0.03 0.01 0.00 -0.01 10 6 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.17 -0.29 -0.32 0.01 0.01 0.01 -0.01 -0.01 -0.01 12 1 -0.31 -0.05 0.45 0.01 0.00 -0.01 -0.01 0.00 0.01 13 6 -0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.40 -0.09 0.11 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.29 -0.05 0.41 -0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.05 0.01 0.05 0.02 0.00 -0.01 -0.02 0.01 0.02 18 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 0.03 -0.01 19 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.02 -0.03 20 1 -0.02 -0.07 0.00 -0.05 -0.20 0.01 -0.10 -0.37 0.02 21 1 0.04 0.01 0.03 0.14 0.03 0.12 0.37 0.07 0.31 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.01 0.00 0.01 -0.02 -0.01 -0.01 0.07 0.03 0.04 24 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 26 1 0.01 0.01 0.01 -0.04 -0.02 -0.04 0.02 0.01 0.02 27 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.02 -0.04 0.03 0.00 0.01 -0.01 29 1 0.00 -0.01 0.00 0.20 0.67 -0.01 -0.03 -0.11 0.00 30 1 0.01 0.00 0.01 -0.46 -0.08 -0.45 0.09 0.01 0.09 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 162.14085 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1053.416072699.038963057.88842 X 1.00000 -0.00172 0.00035 Y 0.00171 0.99998 0.00551 Z -0.00036 -0.00551 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08222 0.03209 0.02832 Rotational constants (GHZ): 1.71323 0.66866 0.59019 1 imaginary frequencies ignored. Zero-point vibrational energy 662107.7 (Joules/Mol) 158.24755 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.09 131.92 166.88 227.25 324.85 (Kelvin) 360.65 367.27 453.26 541.19 598.20 647.38 684.47 712.39 783.89 862.06 958.77 1064.93 1147.12 1175.96 1204.48 1212.88 1285.96 1314.25 1317.63 1343.14 1347.34 1381.72 1430.32 1471.37 1489.69 1521.34 1529.94 1559.87 1584.88 1592.29 1613.33 1647.75 1669.68 1673.01 1677.12 1690.73 1724.40 1728.48 1744.15 1760.56 1775.70 1789.67 1806.50 1813.25 1822.64 1845.72 1850.91 1853.27 1858.48 1858.93 1869.34 1876.47 1882.83 1893.58 1911.37 1928.05 1945.85 2042.31 2196.59 2358.36 3828.50 3834.43 3835.45 3849.34 3853.28 3863.38 3865.04 3870.37 3933.42 3936.46 3941.78 3944.46 3944.72 3947.08 3951.23 3953.04 3958.90 3965.78 Zero-point correction= 0.252184 (Hartree/Particle) Thermal correction to Energy= 0.262963 Thermal correction to Enthalpy= 0.263907 Thermal correction to Gibbs Free Energy= 0.215882 Sum of electronic and zero-point Energies= 0.340220 Sum of electronic and thermal Energies= 0.350999 Sum of electronic and thermal Enthalpies= 0.351943 Sum of electronic and thermal Free Energies= 0.303918 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 165.012 44.250 101.078 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.542 Vibrational 163.234 38.288 29.377 Vibration 1 0.597 1.974 4.486 Vibration 2 0.602 1.955 3.624 Vibration 3 0.608 1.936 3.166 Vibration 4 0.621 1.894 2.574 Vibration 5 0.650 1.802 1.912 Vibration 6 0.663 1.762 1.726 Vibration 7 0.666 1.754 1.694 Vibration 8 0.702 1.645 1.336 Vibration 9 0.747 1.521 1.055 Vibration 10 0.779 1.436 0.906 Vibration 11 0.809 1.361 0.796 Vibration 12 0.832 1.304 0.722 Vibration 13 0.851 1.261 0.670 Vibration 14 0.900 1.151 0.555 Vibration 15 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.502832D-99 -99.298577 -228.643423 Total V=0 0.498362D+17 16.697545 38.447518 Vib (Bot) 0.587040-113 -113.231332 -260.724778 Vib (Bot) 1 0.349216D+01 0.543095 1.250522 Vib (Bot) 2 0.224182D+01 0.350601 0.807288 Vib (Bot) 3 0.176349D+01 0.246373 0.567296 Vib (Bot) 4 0.128075D+01 0.107464 0.247445 Vib (Bot) 5 0.873921D+00 -0.058528 -0.134765 Vib (Bot) 6 0.778363D+00 -0.108818 -0.250562 Vib (Bot) 7 0.762658D+00 -0.117670 -0.270946 Vib (Bot) 8 0.598467D+00 -0.222960 -0.513384 Vib (Bot) 9 0.481966D+00 -0.316984 -0.729882 Vib (Bot) 10 0.423681D+00 -0.372961 -0.858776 Vib (Bot) 11 0.381140D+00 -0.418915 -0.964588 Vib (Bot) 12 0.352845D+00 -0.452417 -1.041728 Vib (Bot) 13 0.333362D+00 -0.477084 -1.098527 Vib (Bot) 14 0.289468D+00 -0.538400 -1.239711 Vib (Bot) 15 0.249430D+00 -0.603051 -1.388575 Vib (V=0) 0.581821D+03 2.764789 6.366162 Vib (V=0) 1 0.402778D+01 0.605065 1.393215 Vib (V=0) 2 0.279690D+01 0.446677 1.028512 Vib (V=0) 3 0.233300D+01 0.367915 0.847156 Vib (V=0) 4 0.187489D+01 0.272975 0.628549 Vib (V=0) 5 0.150685D+01 0.178069 0.410019 Vib (V=0) 6 0.142512D+01 0.153852 0.354257 Vib (V=0) 7 0.141195D+01 0.149818 0.344970 Vib (V=0) 8 0.127985D+01 0.107158 0.246741 Vib (V=0) 9 0.119447D+01 0.077176 0.177704 Vib (V=0) 10 0.115537D+01 0.062720 0.144418 Vib (V=0) 11 0.112870D+01 0.052580 0.121069 Vib (V=0) 12 0.111196D+01 0.046091 0.106127 Vib (V=0) 13 0.110094D+01 0.041764 0.096165 Vib (V=0) 14 0.107775D+01 0.032517 0.074873 Vib (V=0) 15 0.105876D+01 0.024799 0.057101 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.105551D+07 6.023462 13.869533 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000014 0.000000016 0.000000019 2 6 -0.000000023 -0.000000007 -0.000000028 3 6 -0.000000033 -0.000000010 -0.000000016 4 6 0.000000021 0.000000000 -0.000000025 5 1 0.000000003 -0.000000006 -0.000000005 6 1 0.000000003 0.000000020 0.000000009 7 6 -0.000000005 0.000000020 -0.000000030 8 1 0.000000002 -0.000000006 0.000000006 9 1 -0.000000003 -0.000000008 -0.000000005 10 6 0.000000019 0.000000027 0.000000061 11 1 -0.000000004 -0.000000007 0.000000000 12 1 0.000000002 -0.000000001 0.000000007 13 6 0.000000059 0.000000017 -0.000000006 14 1 0.000000000 0.000000003 -0.000000013 15 1 0.000000010 0.000000004 0.000000009 16 6 -0.000000017 -0.000000049 0.000000005 17 1 -0.000000010 -0.000000006 0.000000002 18 1 -0.000000005 0.000000005 0.000000006 19 6 0.000000002 -0.000000005 0.000000001 20 1 0.000000001 0.000000001 0.000000002 21 1 -0.000000001 -0.000000001 -0.000000002 22 6 0.000000002 0.000000000 -0.000000002 23 1 -0.000000001 -0.000000001 -0.000000001 24 1 0.000000001 -0.000000001 0.000000002 25 6 -0.000000004 0.000000003 0.000000001 26 1 -0.000000001 0.000000000 0.000000000 27 1 0.000000000 -0.000000002 0.000000003 28 6 -0.000000007 -0.000000006 0.000000002 29 1 0.000000000 -0.000000001 0.000000001 30 1 0.000000000 0.000000001 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000061 RMS 0.000000015 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000048 RMS 0.000000009 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 --- -0.20692 0.00097 0.00227 0.00292 0.00450 Eigenvalues --- 0.00793 0.01072 0.01344 0.01451 0.02079 Eigenvalues --- 0.02123 0.02545 0.02895 0.03055 0.03061 Eigenvalues --- 0.03074 0.03118 0.03231 0.03346 0.03389 Eigenvalues --- 0.03483 0.03567 0.03795 0.03905 0.04357 Eigenvalues --- 0.04556 0.05099 0.05517 0.05910 0.05952 Eigenvalues --- 0.06308 0.06419 0.06629 0.06833 0.06964 Eigenvalues --- 0.06978 0.07272 0.07494 0.07625 0.07816 Eigenvalues --- 0.08020 0.09226 0.09486 0.09501 0.09634 Eigenvalues --- 0.10842 0.11463 0.14010 0.15046 0.15513 Eigenvalues --- 0.15812 0.16087 0.17436 0.24109 0.24201 Eigenvalues --- 0.24487 0.24844 0.25290 0.25357 0.25375 Eigenvalues --- 0.25403 0.25451 0.25479 0.25595 0.25663 Eigenvalues --- 0.26151 0.26445 0.26947 0.26984 0.27457 Eigenvalues --- 0.27572 0.28919 0.31979 0.32495 0.34741 Eigenvalues --- 0.35603 0.35995 0.36626 0.39054 0.42004 Eigenvalues --- 0.43646 0.44471 0.53429 0.67742 Eigenvectors required to have negative eigenvalues: A10 A7 A12 A9 R7 1 -0.43990 -0.37660 0.33735 0.28210 -0.25933 D3 R4 D11 R1 D4 1 0.23414 0.21345 0.17818 0.16507 0.14555 Angle between quadratic step and forces= 72.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71240 0.00000 0.00000 0.00000 0.00000 2.71240 R2 2.04001 0.00000 0.00000 0.00000 0.00000 2.04001 R3 2.82410 0.00000 0.00000 0.00000 0.00000 2.82410 R4 2.65063 0.00000 0.00000 0.00000 0.00000 2.65063 R5 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R6 2.82847 0.00000 0.00000 0.00000 0.00000 2.82847 R7 2.63496 0.00000 0.00000 0.00000 0.00000 2.63496 R8 2.82299 0.00000 0.00000 0.00000 0.00000 2.82299 R9 2.79792 0.00000 0.00000 0.00000 0.00000 2.79792 R10 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 R11 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 R12 2.90682 0.00000 0.00000 0.00000 0.00000 2.90682 R13 2.08738 0.00000 0.00000 0.00000 0.00000 2.08738 R14 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 R15 2.90274 0.00000 0.00000 0.00000 0.00000 2.90273 R16 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 R17 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 R18 2.90770 0.00000 0.00000 0.00000 0.00000 2.90770 R19 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 R20 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 R21 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 R22 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 R23 2.95771 0.00000 0.00000 0.00000 0.00000 2.95771 R24 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 R25 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 R26 2.92426 0.00000 0.00000 0.00000 0.00000 2.92426 R27 2.09086 0.00000 0.00000 0.00000 0.00000 2.09086 R28 2.08603 0.00000 0.00000 0.00000 0.00000 2.08603 R29 2.95585 0.00000 0.00000 0.00000 0.00000 2.95585 R30 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 R31 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A1 2.12333 0.00000 0.00000 0.00000 0.00000 2.12333 A2 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A3 2.05177 0.00000 0.00000 0.00000 0.00000 2.05177 A4 2.15038 0.00000 0.00000 0.00000 0.00000 2.15038 A5 2.10403 0.00000 0.00000 0.00000 0.00000 2.10403 A6 2.01012 0.00000 0.00000 0.00000 0.00000 2.01012 A7 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A8 2.16125 0.00000 0.00000 0.00000 0.00000 2.16125 A9 2.22393 0.00000 0.00000 0.00000 0.00000 2.22393 A10 1.86935 0.00000 0.00000 0.00000 0.00000 1.86935 A11 2.00391 0.00000 0.00000 0.00000 0.00000 2.00391 A12 2.33512 0.00000 0.00000 0.00000 0.00000 2.33512 A13 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A14 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A15 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A16 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 A17 1.92307 0.00000 0.00000 0.00000 0.00000 1.92307 A18 1.91970 0.00000 0.00000 0.00000 0.00000 1.91970 A19 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A20 1.91386 0.00000 0.00000 0.00000 0.00000 1.91386 A21 1.93717 0.00000 0.00000 0.00000 0.00000 1.93717 A22 1.85561 0.00000 0.00000 0.00000 0.00000 1.85561 A23 1.92396 0.00000 0.00000 0.00000 0.00000 1.92396 A24 1.91193 0.00000 0.00000 0.00000 0.00000 1.91193 A25 1.92355 0.00000 0.00000 0.00000 0.00000 1.92355 A26 1.91089 0.00000 0.00000 0.00000 0.00000 1.91089 A27 1.93905 0.00000 0.00000 0.00000 0.00000 1.93905 A28 1.85655 0.00000 0.00000 0.00000 0.00000 1.85655 A29 1.91914 0.00000 0.00000 0.00000 0.00000 1.91914 A30 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A31 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A32 1.91084 0.00000 0.00000 0.00000 0.00000 1.91084 A33 1.90822 0.00000 0.00000 0.00000 0.00000 1.90822 A34 1.91419 0.00000 0.00000 0.00000 0.00000 1.91418 A35 1.91635 0.00000 0.00000 0.00000 0.00000 1.91635 A36 1.84438 0.00000 0.00000 0.00000 0.00000 1.84438 A37 1.97411 0.00000 0.00000 0.00000 0.00000 1.97411 A38 1.97486 0.00000 0.00000 0.00000 0.00000 1.97486 A39 1.79963 0.00000 0.00000 0.00000 0.00000 1.79963 A40 1.86659 0.00000 0.00000 0.00000 0.00000 1.86659 A41 1.92997 0.00000 0.00000 0.00000 0.00000 1.92997 A42 1.91906 0.00000 0.00000 0.00000 0.00000 1.91906 A43 1.89265 0.00000 0.00000 0.00000 0.00000 1.89265 A44 1.89576 0.00000 0.00000 0.00000 0.00000 1.89576 A45 2.00485 0.00000 0.00000 0.00000 0.00000 2.00485 A46 1.86014 0.00000 0.00000 0.00000 0.00000 1.86014 A47 1.90201 0.00000 0.00000 0.00000 0.00000 1.90201 A48 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A49 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A50 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A51 2.00770 0.00000 0.00000 0.00000 0.00000 2.00770 A52 1.86270 0.00000 0.00000 0.00000 0.00000 1.86270 A53 1.88662 0.00000 0.00000 0.00000 0.00000 1.88662 A54 1.89851 0.00000 0.00000 0.00000 0.00000 1.89851 A55 1.80298 0.00000 0.00000 0.00000 0.00000 1.80298 A56 1.98128 0.00000 0.00000 0.00000 0.00000 1.98128 A57 1.95527 0.00000 0.00000 0.00000 0.00000 1.95527 A58 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A59 1.92609 0.00000 0.00000 0.00000 0.00000 1.92609 A60 1.86872 0.00000 0.00000 0.00000 0.00000 1.86872 D1 -2.28661 0.00000 0.00000 0.00000 0.00000 -2.28661 D2 1.20301 0.00000 0.00000 0.00000 0.00000 1.20301 D3 1.47693 0.00000 0.00000 0.00000 0.00000 1.47693 D4 -1.31664 0.00000 0.00000 0.00000 0.00000 -1.31664 D5 -3.10895 0.00000 0.00000 0.00000 0.00000 -3.10895 D6 -0.98292 0.00000 0.00000 0.00000 0.00000 -0.98292 D7 1.08931 0.00000 0.00000 0.00000 0.00000 1.08931 D8 0.62629 0.00000 0.00000 0.00000 0.00000 0.62629 D9 2.75232 0.00000 0.00000 0.00000 0.00000 2.75232 D10 -1.45864 0.00000 0.00000 0.00000 0.00000 -1.45864 D11 0.72832 0.00000 0.00000 0.00000 0.00000 0.72832 D12 -2.54139 0.00000 0.00000 0.00000 0.00000 -2.54139 D13 -2.62966 0.00000 0.00000 0.00000 0.00000 -2.62966 D14 0.38382 0.00000 0.00000 0.00000 0.00000 0.38382 D15 0.01917 0.00000 0.00000 0.00000 0.00000 0.01917 D16 -2.11552 0.00000 0.00000 0.00000 0.00000 -2.11552 D17 2.15477 0.00000 0.00000 0.00000 0.00000 2.15476 D18 2.96095 0.00000 0.00000 0.00000 0.00000 2.96094 D19 0.82625 0.00000 0.00000 0.00000 0.00000 0.82625 D20 -1.18665 0.00000 0.00000 0.00000 0.00000 -1.18665 D21 0.37942 0.00000 0.00000 0.00000 0.00000 0.37942 D22 3.07781 0.00000 0.00000 0.00000 0.00000 3.07781 D23 -2.62814 0.00000 0.00000 0.00000 0.00000 -2.62814 D24 0.07025 0.00000 0.00000 0.00000 0.00000 0.07025 D25 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 D26 -2.14716 0.00000 0.00000 0.00000 0.00000 -2.14716 D27 -0.01892 0.00000 0.00000 0.00000 0.00000 -0.01891 D28 -1.17877 0.00000 0.00000 0.00000 0.00000 -1.17877 D29 0.84108 0.00000 0.00000 0.00000 0.00000 0.84108 D30 2.96932 0.00000 0.00000 0.00000 0.00000 2.96932 D31 1.05410 0.00000 0.00000 0.00000 0.00000 1.05410 D32 -3.13812 0.00000 0.00000 0.00000 0.00000 -3.13812 D33 -1.01880 0.00000 0.00000 0.00000 0.00000 -1.01880 D34 -1.61898 0.00000 0.00000 0.00000 0.00000 -1.61898 D35 0.47198 0.00000 0.00000 0.00000 0.00000 0.47198 D36 2.59130 0.00000 0.00000 0.00000 0.00000 2.59130 D37 -2.83477 0.00000 0.00000 0.00000 0.00000 -2.83478 D38 1.41381 0.00000 0.00000 0.00000 0.00000 1.41381 D39 -0.70100 0.00000 0.00000 0.00000 0.00000 -0.70100 D40 1.31881 0.00000 0.00000 0.00000 0.00000 1.31881 D41 -0.71579 0.00000 0.00000 0.00000 0.00000 -0.71579 D42 -2.83059 0.00000 0.00000 0.00000 0.00000 -2.83060 D43 -0.71226 0.00000 0.00000 0.00000 0.00000 -0.71226 D44 -2.74686 0.00000 0.00000 0.00000 0.00000 -2.74686 D45 1.42152 0.00000 0.00000 0.00000 0.00000 1.42152 D46 -3.05743 0.00000 0.00000 0.00000 0.00000 -3.05744 D47 -1.02111 0.00000 0.00000 0.00000 0.00000 -1.02112 D48 1.09408 0.00000 0.00000 0.00000 0.00000 1.09408 D49 -0.92622 0.00000 0.00000 0.00000 0.00000 -0.92622 D50 1.11010 0.00000 0.00000 0.00000 0.00000 1.11010 D51 -3.05789 0.00000 0.00000 0.00000 0.00000 -3.05789 D52 1.10981 0.00000 0.00000 0.00000 0.00000 1.10981 D53 -3.13705 0.00000 0.00000 0.00000 0.00000 -3.13705 D54 -1.02186 0.00000 0.00000 0.00000 0.00000 -1.02186 D55 -0.73276 0.00000 0.00000 0.00000 0.00000 -0.73275 D56 1.40005 0.00000 0.00000 0.00000 0.00000 1.40005 D57 -2.86377 0.00000 0.00000 0.00000 0.00000 -2.86376 D58 -2.86699 0.00000 0.00000 0.00000 0.00000 -2.86698 D59 -0.73418 0.00000 0.00000 0.00000 0.00000 -0.73417 D60 1.28519 0.00000 0.00000 0.00000 0.00000 1.28519 D61 1.38129 0.00000 0.00000 0.00000 0.00000 1.38129 D62 -2.76909 0.00000 0.00000 0.00000 0.00000 -2.76909 D63 -0.74972 0.00000 0.00000 0.00000 0.00000 -0.74972 D64 1.24917 0.00000 0.00000 0.00000 0.00000 1.24917 D65 -3.01904 0.00000 0.00000 0.00000 0.00000 -3.01904 D66 -0.88305 0.00000 0.00000 0.00000 0.00000 -0.88305 D67 -0.86601 0.00000 0.00000 0.00000 0.00000 -0.86601 D68 1.14896 0.00000 0.00000 0.00000 0.00000 1.14896 D69 -2.99824 0.00000 0.00000 0.00000 0.00000 -2.99824 D70 -2.92335 0.00000 0.00000 0.00000 0.00000 -2.92335 D71 -0.90838 0.00000 0.00000 0.00000 0.00000 -0.90838 D72 1.22761 0.00000 0.00000 0.00000 0.00000 1.22761 D73 -1.30296 0.00000 0.00000 0.00000 0.00000 -1.30296 D74 2.95435 0.00000 0.00000 0.00000 0.00000 2.95435 D75 0.81576 0.00000 0.00000 0.00000 0.00000 0.81576 D76 2.85307 0.00000 0.00000 0.00000 0.00000 2.85307 D77 0.82720 0.00000 0.00000 0.00000 0.00000 0.82720 D78 -1.31140 0.00000 0.00000 0.00000 0.00000 -1.31140 D79 0.82907 0.00000 0.00000 0.00000 0.00000 0.82907 D80 -1.19680 0.00000 0.00000 0.00000 0.00000 -1.19681 D81 2.94779 0.00000 0.00000 0.00000 0.00000 2.94779 D82 -0.79962 0.00000 0.00000 0.00000 0.00000 -0.79962 D83 -2.92533 0.00000 0.00000 0.00000 0.00000 -2.92533 D84 1.29341 0.00000 0.00000 0.00000 0.00000 1.29341 D85 1.32561 0.00000 0.00000 0.00000 0.00000 1.32561 D86 -0.80010 0.00000 0.00000 0.00000 0.00000 -0.80010 D87 -2.86455 0.00000 0.00000 0.00000 0.00000 -2.86455 D88 -2.94134 0.00000 0.00000 0.00000 0.00000 -2.94134 D89 1.21614 0.00000 0.00000 0.00000 0.00000 1.21614 D90 -0.84831 0.00000 0.00000 0.00000 0.00000 -0.84831 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-3.375129D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4353 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0795 -DE/DX = 0.0 ! ! R3 R(1,19) 1.4945 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4027 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0861 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4968 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,7) 1.4939 -DE/DX = 0.0 ! ! R9 R(4,28) 1.4806 -DE/DX = 0.0 ! ! R10 R(7,8) 1.1084 -DE/DX = 0.0 ! ! R11 R(7,9) 1.1094 -DE/DX = 0.0 ! ! R12 R(7,10) 1.5382 -DE/DX = 0.0 ! ! R13 R(10,11) 1.1046 -DE/DX = 0.0 ! ! R14 R(10,12) 1.107 -DE/DX = 0.0 ! ! R15 R(10,13) 1.5361 -DE/DX = 0.0 ! ! R16 R(13,14) 1.1046 -DE/DX = 0.0 ! ! R17 R(13,15) 1.107 -DE/DX = 0.0 ! ! R18 R(13,16) 1.5387 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1102 -DE/DX = 0.0 ! ! R20 R(16,18) 1.1096 -DE/DX = 0.0 ! ! R21 R(19,20) 1.1016 -DE/DX = 0.0 ! ! R22 R(19,21) 1.1052 -DE/DX = 0.0 ! ! R23 R(19,22) 1.5652 -DE/DX = 0.0 ! ! R24 R(22,23) 1.1059 -DE/DX = 0.0 ! ! R25 R(22,24) 1.1041 -DE/DX = 0.0 ! ! R26 R(22,25) 1.5475 -DE/DX = 0.0 ! ! R27 R(25,26) 1.1064 -DE/DX = 0.0 ! ! R28 R(25,27) 1.1039 -DE/DX = 0.0 ! ! R29 R(25,28) 1.5642 -DE/DX = 0.0 ! ! R30 R(28,29) 1.1023 -DE/DX = 0.0 ! ! R31 R(28,30) 1.1057 -DE/DX = 0.0 ! ! A1 A(4,1,5) 121.658 -DE/DX = 0.0 ! ! A2 A(4,1,19) 110.6204 -DE/DX = 0.0 ! ! A3 A(5,1,19) 117.558 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.2078 -DE/DX = 0.0 ! ! A5 A(3,2,16) 120.5523 -DE/DX = 0.0 ! ! A6 A(6,2,16) 115.1714 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2799 -DE/DX = 0.0 ! ! A8 A(2,3,7) 123.8304 -DE/DX = 0.0 ! ! A9 A(4,3,7) 127.4219 -DE/DX = 0.0 ! ! A10 A(1,4,3) 107.1058 -DE/DX = 0.0 ! ! A11 A(1,4,28) 114.8157 -DE/DX = 0.0 ! ! A12 A(3,4,28) 133.7927 -DE/DX = 0.0 ! ! A13 A(3,7,8) 109.6372 -DE/DX = 0.0 ! ! A14 A(3,7,9) 109.4231 -DE/DX = 0.0 ! ! A15 A(3,7,10) 111.5533 -DE/DX = 0.0 ! ! A16 A(8,7,9) 105.8929 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.184 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.9906 -DE/DX = 0.0 ! ! A19 A(7,10,11) 109.9824 -DE/DX = 0.0 ! ! A20 A(7,10,12) 109.6562 -DE/DX = 0.0 ! ! A21 A(7,10,13) 110.9918 -DE/DX = 0.0 ! ! A22 A(11,10,12) 106.3185 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.235 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.5458 -DE/DX = 0.0 ! ! A25 A(10,13,14) 110.2111 -DE/DX = 0.0 ! ! A26 A(10,13,15) 109.4861 -DE/DX = 0.0 ! ! A27 A(10,13,16) 111.0993 -DE/DX = 0.0 ! ! A28 A(14,13,15) 106.3724 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.9586 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.5983 -DE/DX = 0.0 ! ! A31 A(2,16,13) 112.6381 -DE/DX = 0.0 ! ! A32 A(2,16,17) 109.483 -DE/DX = 0.0 ! ! A33 A(2,16,18) 109.3331 -DE/DX = 0.0 ! ! A34 A(13,16,17) 109.6747 -DE/DX = 0.0 ! ! A35 A(13,16,18) 109.799 -DE/DX = 0.0 ! ! A36 A(17,16,18) 105.675 -DE/DX = 0.0 ! ! A37 A(1,19,20) 113.1084 -DE/DX = 0.0 ! ! A38 A(1,19,21) 113.1509 -DE/DX = 0.0 ! ! A39 A(1,19,22) 103.1114 -DE/DX = 0.0 ! ! A40 A(20,19,21) 106.9478 -DE/DX = 0.0 ! ! A41 A(20,19,22) 110.579 -DE/DX = 0.0 ! ! A42 A(21,19,22) 109.954 -DE/DX = 0.0 ! ! A43 A(19,22,23) 108.4406 -DE/DX = 0.0 ! ! A44 A(19,22,24) 108.6192 -DE/DX = 0.0 ! ! A45 A(19,22,25) 114.8695 -DE/DX = 0.0 ! ! A46 A(23,22,24) 106.578 -DE/DX = 0.0 ! ! A47 A(23,22,25) 108.9773 -DE/DX = 0.0 ! ! A48 A(24,22,25) 109.0387 -DE/DX = 0.0 ! ! A49 A(22,25,26) 108.7834 -DE/DX = 0.0 ! ! A50 A(22,25,27) 109.1104 -DE/DX = 0.0 ! ! A51 A(22,25,28) 115.0325 -DE/DX = 0.0 ! ! A52 A(26,25,27) 106.7249 -DE/DX = 0.0 ! ! A53 A(26,25,28) 108.0954 -DE/DX = 0.0 ! ! A54 A(27,25,28) 108.7765 -DE/DX = 0.0 ! ! A55 A(4,28,25) 103.3032 -DE/DX = 0.0 ! ! A56 A(4,28,29) 113.5189 -DE/DX = 0.0 ! ! A57 A(4,28,30) 112.0285 -DE/DX = 0.0 ! ! A58 A(25,28,29) 110.5902 -DE/DX = 0.0 ! ! A59 A(25,28,30) 110.3568 -DE/DX = 0.0 ! ! A60 A(29,28,30) 107.0698 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -131.0132 -DE/DX = 0.0 ! ! D2 D(5,1,4,28) 68.9271 -DE/DX = 0.0 ! ! D3 D(19,1,4,3) 84.6217 -DE/DX = 0.0 ! ! D4 D(19,1,4,28) -75.4379 -DE/DX = 0.0 ! ! D5 D(4,1,19,20) -178.1297 -DE/DX = 0.0 ! ! D6 D(4,1,19,21) -56.3171 -DE/DX = 0.0 ! ! D7 D(4,1,19,22) 62.4128 -DE/DX = 0.0 ! ! D8 D(5,1,19,20) 35.8838 -DE/DX = 0.0 ! ! D9 D(5,1,19,21) 157.6964 -DE/DX = 0.0 ! ! D10 D(5,1,19,22) -83.5737 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) 41.7297 -DE/DX = 0.0 ! ! D12 D(6,2,3,7) -145.6107 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) -150.6686 -DE/DX = 0.0 ! ! D14 D(16,2,3,7) 21.991 -DE/DX = 0.0 ! ! D15 D(3,2,16,13) 1.0985 -DE/DX = 0.0 ! ! D16 D(3,2,16,17) -121.2104 -DE/DX = 0.0 ! ! D17 D(3,2,16,18) 123.459 -DE/DX = 0.0 ! ! D18 D(6,2,16,13) 169.6497 -DE/DX = 0.0 ! ! D19 D(6,2,16,17) 47.3408 -DE/DX = 0.0 ! ! D20 D(6,2,16,18) -67.9898 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) 21.7389 -DE/DX = 0.0 ! ! D22 D(2,3,4,28) 176.3455 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) -150.5813 -DE/DX = 0.0 ! ! D24 D(7,3,4,28) 4.0253 -DE/DX = 0.0 ! ! D25 D(2,3,7,8) 121.2479 -DE/DX = 0.0 ! ! D26 D(2,3,7,9) -123.0233 -DE/DX = 0.0 ! ! D27 D(2,3,7,10) -1.0838 -DE/DX = 0.0 ! ! D28 D(4,3,7,8) -67.5387 -DE/DX = 0.0 ! ! D29 D(4,3,7,9) 48.1901 -DE/DX = 0.0 ! ! D30 D(4,3,7,10) 170.1296 -DE/DX = 0.0 ! ! D31 D(1,4,28,25) 60.3957 -DE/DX = 0.0 ! ! D32 D(1,4,28,29) -179.8011 -DE/DX = 0.0 ! ! D33 D(1,4,28,30) -58.3731 -DE/DX = 0.0 ! ! D34 D(3,4,28,25) -92.7607 -DE/DX = 0.0 ! ! D35 D(3,4,28,29) 27.0425 -DE/DX = 0.0 ! ! D36 D(3,4,28,30) 148.4705 -DE/DX = 0.0 ! ! D37 D(3,7,10,11) -162.4206 -DE/DX = 0.0 ! ! D38 D(3,7,10,12) 81.0052 -DE/DX = 0.0 ! ! D39 D(3,7,10,13) -40.1641 -DE/DX = 0.0 ! ! D40 D(8,7,10,11) 75.5624 -DE/DX = 0.0 ! ! D41 D(8,7,10,12) -41.0118 -DE/DX = 0.0 ! ! D42 D(8,7,10,13) -162.1811 -DE/DX = 0.0 ! ! D43 D(9,7,10,11) -40.8093 -DE/DX = 0.0 ! ! D44 D(9,7,10,12) -157.3835 -DE/DX = 0.0 ! ! D45 D(9,7,10,13) 81.4472 -DE/DX = 0.0 ! ! D46 D(7,10,13,14) -175.1781 -DE/DX = 0.0 ! ! D47 D(7,10,13,15) -58.5056 -DE/DX = 0.0 ! ! D48 D(7,10,13,16) 62.6862 -DE/DX = 0.0 ! ! D49 D(11,10,13,14) -53.0686 -DE/DX = 0.0 ! ! D50 D(11,10,13,15) 63.6039 -DE/DX = 0.0 ! ! D51 D(11,10,13,16) -175.2043 -DE/DX = 0.0 ! ! D52 D(12,10,13,14) 63.5877 -DE/DX = 0.0 ! ! D53 D(12,10,13,15) -179.7398 -DE/DX = 0.0 ! ! D54 D(12,10,13,16) -58.5481 -DE/DX = 0.0 ! ! D55 D(10,13,16,2) -41.984 -DE/DX = 0.0 ! ! D56 D(10,13,16,17) 80.2169 -DE/DX = 0.0 ! ! D57 D(10,13,16,18) -164.0818 -DE/DX = 0.0 ! ! D58 D(14,13,16,2) -164.2663 -DE/DX = 0.0 ! ! D59 D(14,13,16,17) -42.0654 -DE/DX = 0.0 ! ! D60 D(14,13,16,18) 73.6359 -DE/DX = 0.0 ! ! D61 D(15,13,16,2) 79.1418 -DE/DX = 0.0 ! ! D62 D(15,13,16,17) -158.6573 -DE/DX = 0.0 ! ! D63 D(15,13,16,18) -42.956 -DE/DX = 0.0 ! ! D64 D(1,19,22,23) 71.5722 -DE/DX = 0.0 ! ! D65 D(1,19,22,24) -172.9783 -DE/DX = 0.0 ! ! D66 D(1,19,22,25) -50.5953 -DE/DX = 0.0 ! ! D67 D(20,19,22,23) -49.619 -DE/DX = 0.0 ! ! D68 D(20,19,22,24) 65.8306 -DE/DX = 0.0 ! ! D69 D(20,19,22,25) -171.7864 -DE/DX = 0.0 ! ! D70 D(21,19,22,23) -167.4956 -DE/DX = 0.0 ! ! D71 D(21,19,22,24) -52.0461 -DE/DX = 0.0 ! ! D72 D(21,19,22,25) 70.3369 -DE/DX = 0.0 ! ! D73 D(19,22,25,26) -74.6542 -DE/DX = 0.0 ! ! D74 D(19,22,25,27) 169.2717 -DE/DX = 0.0 ! ! D75 D(19,22,25,28) 46.7393 -DE/DX = 0.0 ! ! D76 D(23,22,25,26) 163.4689 -DE/DX = 0.0 ! ! D77 D(23,22,25,27) 47.3948 -DE/DX = 0.0 ! ! D78 D(23,22,25,28) -75.1375 -DE/DX = 0.0 ! ! D79 D(24,22,25,26) 47.5023 -DE/DX = 0.0 ! ! D80 D(24,22,25,27) -68.5719 -DE/DX = 0.0 ! ! D81 D(24,22,25,28) 168.8958 -DE/DX = 0.0 ! ! D82 D(22,25,28,4) -45.815 -DE/DX = 0.0 ! ! D83 D(22,25,28,29) -167.609 -DE/DX = 0.0 ! ! D84 D(22,25,28,30) 74.1067 -DE/DX = 0.0 ! ! D85 D(26,25,28,4) 75.9516 -DE/DX = 0.0 ! ! D86 D(26,25,28,29) -45.8423 -DE/DX = 0.0 ! ! D87 D(26,25,28,30) -164.1267 -DE/DX = 0.0 ! ! D88 D(27,25,28,4) -168.5264 -DE/DX = 0.0 ! ! D89 D(27,25,28,29) 69.6797 -DE/DX = 0.0 ! ! 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