Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3320. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Mar-2018 ****************************************** %chk=C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene SM P M6 Opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.74234 -0.0158 0.08762 C -1.42732 -0.87275 0.85774 C -2.92517 -0.93515 0.89222 C -3.57545 -0.21388 -0.29896 C -2.89755 1.13905 -0.55201 C -1.40312 0.95572 -0.85484 C 0.74234 0.01584 0.0876 C 1.42735 0.87276 0.85773 C 2.92519 0.93516 0.89217 C 3.57548 0.21379 -0.29894 C 2.89749 -1.13909 -0.55198 C 1.4031 -0.95564 -0.8549 H -0.92047 -1.56784 1.52454 H -3.27652 -0.48277 1.84382 H -3.49514 -0.84568 -1.20435 H -3.3912 1.66441 -1.38939 H -0.88753 1.93598 -0.8115 H 0.92052 1.56782 1.52457 H 3.2589 1.99156 0.91642 H 3.49527 0.84556 -1.20436 H 3.39116 -1.66453 -1.38932 H 0.88744 -1.93588 -0.81169 H -3.25888 -1.99153 0.91657 H -4.65539 -0.07261 -0.11391 H -3.01914 1.78789 0.33693 H -1.26764 0.58762 -1.89301 H 1.26772 -0.58745 -1.89305 H 3.01898 -1.78791 0.33699 H 4.6554 0.07245 -0.11381 H 3.27656 0.48288 1.84382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3404 estimate D2E/DX2 ! ! R2 R(1,6) 1.5062 estimate D2E/DX2 ! ! R3 R(1,7) 1.485 estimate D2E/DX2 ! ! R4 R(2,3) 1.4995 estimate D2E/DX2 ! ! R5 R(2,13) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.5369 estimate D2E/DX2 ! ! R7 R(3,14) 1.1107 estimate D2E/DX2 ! ! R8 R(3,23) 1.1081 estimate D2E/DX2 ! ! R9 R(4,5) 1.5343 estimate D2E/DX2 ! ! R10 R(4,15) 1.107 estimate D2E/DX2 ! ! R11 R(4,24) 1.1047 estimate D2E/DX2 ! ! R12 R(5,6) 1.5358 estimate D2E/DX2 ! ! R13 R(5,16) 1.105 estimate D2E/DX2 ! ! R14 R(5,25) 1.1072 estimate D2E/DX2 ! ! R15 R(6,17) 1.1084 estimate D2E/DX2 ! ! R16 R(6,26) 1.1098 estimate D2E/DX2 ! ! R17 R(7,8) 1.3404 estimate D2E/DX2 ! ! R18 R(7,12) 1.5062 estimate D2E/DX2 ! ! R19 R(8,9) 1.4995 estimate D2E/DX2 ! ! R20 R(8,18) 1.0884 estimate D2E/DX2 ! ! R21 R(9,10) 1.5369 estimate D2E/DX2 ! ! R22 R(9,19) 1.1081 estimate D2E/DX2 ! ! R23 R(9,30) 1.1107 estimate D2E/DX2 ! ! R24 R(10,11) 1.5343 estimate D2E/DX2 ! ! R25 R(10,20) 1.107 estimate D2E/DX2 ! ! R26 R(10,29) 1.1047 estimate D2E/DX2 ! ! R27 R(11,12) 1.5358 estimate D2E/DX2 ! ! R28 R(11,21) 1.1049 estimate D2E/DX2 ! ! R29 R(11,28) 1.1072 estimate D2E/DX2 ! ! R30 R(12,22) 1.1084 estimate D2E/DX2 ! ! R31 R(12,27) 1.1098 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.2081 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.6377 estimate D2E/DX2 ! ! A3 A(6,1,7) 115.141 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.3853 estimate D2E/DX2 ! ! A5 A(1,2,13) 121.4867 estimate D2E/DX2 ! ! A6 A(3,2,13) 115.118 estimate D2E/DX2 ! ! A7 A(2,3,4) 112.6618 estimate D2E/DX2 ! ! A8 A(2,3,14) 108.5859 estimate D2E/DX2 ! ! A9 A(2,3,23) 109.9373 estimate D2E/DX2 ! ! A10 A(4,3,14) 109.8192 estimate D2E/DX2 ! ! A11 A(4,3,23) 109.695 estimate D2E/DX2 ! ! A12 A(14,3,23) 105.9134 estimate D2E/DX2 ! ! A13 A(3,4,5) 110.7762 estimate D2E/DX2 ! ! A14 A(3,4,15) 109.5952 estimate D2E/DX2 ! ! A15 A(3,4,24) 110.1084 estimate D2E/DX2 ! ! A16 A(5,4,15) 109.6539 estimate D2E/DX2 ! ! A17 A(5,4,24) 110.2911 estimate D2E/DX2 ! ! A18 A(15,4,24) 106.3145 estimate D2E/DX2 ! ! A19 A(4,5,6) 110.9283 estimate D2E/DX2 ! ! A20 A(4,5,16) 110.2954 estimate D2E/DX2 ! ! A21 A(4,5,25) 109.621 estimate D2E/DX2 ! ! A22 A(6,5,16) 110.0024 estimate D2E/DX2 ! ! A23 A(6,5,25) 109.5797 estimate D2E/DX2 ! ! A24 A(16,5,25) 106.3047 estimate D2E/DX2 ! ! A25 A(1,6,5) 112.365 estimate D2E/DX2 ! ! A26 A(1,6,17) 109.9922 estimate D2E/DX2 ! ! A27 A(1,6,26) 108.5322 estimate D2E/DX2 ! ! A28 A(5,6,17) 109.8371 estimate D2E/DX2 ! ! A29 A(5,6,26) 110.05 estimate D2E/DX2 ! ! A30 A(17,6,26) 105.8497 estimate D2E/DX2 ! ! A31 A(1,7,8) 121.6379 estimate D2E/DX2 ! ! A32 A(1,7,12) 115.1414 estimate D2E/DX2 ! ! A33 A(8,7,12) 123.2074 estimate D2E/DX2 ! ! A34 A(7,8,9) 123.386 estimate D2E/DX2 ! ! A35 A(7,8,18) 121.4866 estimate D2E/DX2 ! ! A36 A(9,8,18) 115.1175 estimate D2E/DX2 ! ! A37 A(8,9,10) 112.6629 estimate D2E/DX2 ! ! A38 A(8,9,19) 109.9367 estimate D2E/DX2 ! ! A39 A(8,9,30) 108.5857 estimate D2E/DX2 ! ! A40 A(10,9,19) 109.6944 estimate D2E/DX2 ! ! A41 A(10,9,30) 109.8193 estimate D2E/DX2 ! ! A42 A(19,9,30) 105.9134 estimate D2E/DX2 ! ! A43 A(9,10,11) 110.7768 estimate D2E/DX2 ! ! A44 A(9,10,20) 109.5951 estimate D2E/DX2 ! ! A45 A(9,10,29) 110.1082 estimate D2E/DX2 ! ! A46 A(11,10,20) 109.6537 estimate D2E/DX2 ! ! A47 A(11,10,29) 110.291 estimate D2E/DX2 ! ! A48 A(20,10,29) 106.3145 estimate D2E/DX2 ! ! A49 A(10,11,12) 110.9277 estimate D2E/DX2 ! ! A50 A(10,11,21) 110.2955 estimate D2E/DX2 ! ! A51 A(10,11,28) 109.6211 estimate D2E/DX2 ! ! A52 A(12,11,21) 110.0027 estimate D2E/DX2 ! ! A53 A(12,11,28) 109.5798 estimate D2E/DX2 ! ! A54 A(21,11,28) 106.3048 estimate D2E/DX2 ! ! A55 A(7,12,11) 112.3638 estimate D2E/DX2 ! ! A56 A(7,12,22) 109.9928 estimate D2E/DX2 ! ! A57 A(7,12,27) 108.5323 estimate D2E/DX2 ! ! A58 A(11,12,22) 109.8375 estimate D2E/DX2 ! ! A59 A(11,12,27) 110.05 estimate D2E/DX2 ! ! A60 A(22,12,27) 105.8498 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.6112 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 179.5884 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.7774 estimate D2E/DX2 ! ! D4 D(7,1,2,13) 0.977 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 16.3034 estimate D2E/DX2 ! ! D6 D(2,1,6,17) 138.9989 estimate D2E/DX2 ! ! D7 D(2,1,6,26) -105.6299 estimate D2E/DX2 ! ! D8 D(7,1,6,5) -165.0025 estimate D2E/DX2 ! ! D9 D(7,1,6,17) -42.307 estimate D2E/DX2 ! ! D10 D(7,1,6,26) 73.0642 estimate D2E/DX2 ! ! D11 D(2,1,7,8) -95.1148 estimate D2E/DX2 ! ! D12 D(2,1,7,12) 86.168 estimate D2E/DX2 ! ! D13 D(6,1,7,8) 86.1685 estimate D2E/DX2 ! ! D14 D(6,1,7,12) -92.5486 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 15.8739 estimate D2E/DX2 ! ! D16 D(1,2,3,14) -105.9988 estimate D2E/DX2 ! ! D17 D(1,2,3,23) 138.5536 estimate D2E/DX2 ! ! D18 D(13,2,3,4) -165.2559 estimate D2E/DX2 ! ! D19 D(13,2,3,14) 72.8714 estimate D2E/DX2 ! ! D20 D(13,2,3,23) -42.5762 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -44.2043 estimate D2E/DX2 ! ! D22 D(2,3,4,15) 76.9204 estimate D2E/DX2 ! ! D23 D(2,3,4,24) -166.4727 estimate D2E/DX2 ! ! D24 D(14,3,4,5) 76.9681 estimate D2E/DX2 ! ! D25 D(14,3,4,15) -161.9072 estimate D2E/DX2 ! ! D26 D(14,3,4,24) -45.3003 estimate D2E/DX2 ! ! D27 D(23,3,4,5) -167.0198 estimate D2E/DX2 ! ! D28 D(23,3,4,15) -45.8951 estimate D2E/DX2 ! ! D29 D(23,3,4,24) 70.7119 estimate D2E/DX2 ! ! D30 D(3,4,5,6) 59.622 estimate D2E/DX2 ! ! D31 D(3,4,5,16) -178.2447 estimate D2E/DX2 ! ! D32 D(3,4,5,25) -61.5253 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -61.468 estimate D2E/DX2 ! ! D34 D(15,4,5,16) 60.6653 estimate D2E/DX2 ! ! D35 D(15,4,5,25) 177.3847 estimate D2E/DX2 ! ! D36 D(24,4,5,6) -178.2162 estimate D2E/DX2 ! ! D37 D(24,4,5,16) -56.0829 estimate D2E/DX2 ! ! D38 D(24,4,5,25) 60.6365 estimate D2E/DX2 ! ! D39 D(4,5,6,1) -44.6925 estimate D2E/DX2 ! ! D40 D(4,5,6,17) -167.4755 estimate D2E/DX2 ! ! D41 D(4,5,6,26) 76.3737 estimate D2E/DX2 ! ! D42 D(16,5,6,1) -166.9964 estimate D2E/DX2 ! ! D43 D(16,5,6,17) 70.2206 estimate D2E/DX2 ! ! D44 D(16,5,6,26) -45.9302 estimate D2E/DX2 ! ! D45 D(25,5,6,1) 76.4791 estimate D2E/DX2 ! ! D46 D(25,5,6,17) -46.3038 estimate D2E/DX2 ! ! D47 D(25,5,6,26) -162.4547 estimate D2E/DX2 ! ! D48 D(1,7,8,9) 179.7771 estimate D2E/DX2 ! ! D49 D(1,7,8,18) 0.9771 estimate D2E/DX2 ! ! D50 D(12,7,8,9) -1.6109 estimate D2E/DX2 ! ! D51 D(12,7,8,18) 179.5891 estimate D2E/DX2 ! ! D52 D(1,7,12,11) -164.9951 estimate D2E/DX2 ! ! D53 D(1,7,12,22) -42.2994 estimate D2E/DX2 ! ! D54 D(1,7,12,27) 73.0723 estimate D2E/DX2 ! ! D55 D(8,7,12,11) 16.3102 estimate D2E/DX2 ! ! D56 D(8,7,12,22) 139.0059 estimate D2E/DX2 ! ! D57 D(8,7,12,27) -105.6223 estimate D2E/DX2 ! ! D58 D(7,8,9,10) 15.8667 estimate D2E/DX2 ! ! D59 D(7,8,9,19) 138.5461 estimate D2E/DX2 ! ! D60 D(7,8,9,30) -106.0067 estimate D2E/DX2 ! ! D61 D(18,8,9,10) -165.2635 estimate D2E/DX2 ! ! D62 D(18,8,9,19) -42.5842 estimate D2E/DX2 ! ! D63 D(18,8,9,30) 72.8631 estimate D2E/DX2 ! ! D64 D(8,9,10,11) -44.1976 estimate D2E/DX2 ! ! D65 D(8,9,10,20) 76.9272 estimate D2E/DX2 ! ! D66 D(8,9,10,29) -166.4661 estimate D2E/DX2 ! ! D67 D(19,9,10,11) -167.0127 estimate D2E/DX2 ! ! D68 D(19,9,10,20) -45.8879 estimate D2E/DX2 ! ! D69 D(19,9,10,29) 70.7188 estimate D2E/DX2 ! ! D70 D(30,9,10,11) 76.9754 estimate D2E/DX2 ! ! D71 D(30,9,10,20) -161.8998 estimate D2E/DX2 ! ! D72 D(30,9,10,29) -45.2932 estimate D2E/DX2 ! ! D73 D(9,10,11,12) 59.6221 estimate D2E/DX2 ! ! D74 D(9,10,11,21) -178.2446 estimate D2E/DX2 ! ! D75 D(9,10,11,28) -61.525 estimate D2E/DX2 ! ! D76 D(20,10,11,12) -61.4681 estimate D2E/DX2 ! ! D77 D(20,10,11,21) 60.6653 estimate D2E/DX2 ! ! D78 D(20,10,11,28) 177.3849 estimate D2E/DX2 ! ! D79 D(29,10,11,12) -178.2162 estimate D2E/DX2 ! ! D80 D(29,10,11,21) -56.0829 estimate D2E/DX2 ! ! D81 D(29,10,11,28) 60.6367 estimate D2E/DX2 ! ! D82 D(10,11,12,7) -44.6992 estimate D2E/DX2 ! ! D83 D(10,11,12,22) -167.4825 estimate D2E/DX2 ! ! D84 D(10,11,12,27) 76.3664 estimate D2E/DX2 ! ! D85 D(21,11,12,7) -167.003 estimate D2E/DX2 ! ! D86 D(21,11,12,22) 70.2137 estimate D2E/DX2 ! ! D87 D(21,11,12,27) -45.9374 estimate D2E/DX2 ! ! D88 D(28,11,12,7) 76.4722 estimate D2E/DX2 ! ! D89 D(28,11,12,22) -46.311 estimate D2E/DX2 ! ! D90 D(28,11,12,27) -162.4622 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 180 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742344 -0.015802 0.087619 2 6 0 -1.427322 -0.872745 0.857740 3 6 0 -2.925170 -0.935146 0.892217 4 6 0 -3.575451 -0.213877 -0.298958 5 6 0 -2.897548 1.139048 -0.552009 6 6 0 -1.403123 0.955715 -0.854837 7 6 0 0.742340 0.015843 0.087597 8 6 0 1.427345 0.872756 0.857727 9 6 0 2.925193 0.935160 0.892174 10 6 0 3.575482 0.213789 -0.298936 11 6 0 2.897493 -1.139094 -0.551980 12 6 0 1.403102 -0.955644 -0.854903 13 1 0 -0.920474 -1.567835 1.524539 14 1 0 -3.276522 -0.482767 1.843823 15 1 0 -3.495140 -0.845678 -1.204347 16 1 0 -3.391202 1.664413 -1.389393 17 1 0 -0.887530 1.935979 -0.811499 18 1 0 0.920518 1.567821 1.524570 19 1 0 3.258898 1.991555 0.916422 20 1 0 3.495273 0.845561 -1.204355 21 1 0 3.391157 -1.664527 -1.389315 22 1 0 0.887440 -1.935875 -0.811689 23 1 0 -3.258884 -1.991533 0.916573 24 1 0 -4.655388 -0.072614 -0.113905 25 1 0 -3.019142 1.787886 0.336925 26 1 0 -1.267641 0.587621 -1.893006 27 1 0 1.267720 -0.587447 -1.893048 28 1 0 3.018980 -1.787910 0.336985 29 1 0 4.655397 0.072451 -0.113814 30 1 0 3.276556 0.482879 1.843822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340385 0.000000 3 C 2.501460 1.499544 0.000000 4 C 2.866212 2.527156 1.536877 0.000000 5 C 2.527391 2.862912 2.527614 1.534273 0.000000 6 C 1.506220 2.505349 2.990682 2.529023 1.535781 7 C 1.485021 2.467821 3.873296 4.341142 3.862573 8 C 2.467823 3.346027 4.713182 5.248491 4.556640 9 C 3.873302 4.713183 6.142051 6.708014 6.002628 10 C 4.341170 5.248476 6.708008 7.163710 6.543720 11 C 3.862549 4.556564 6.002558 6.543627 6.226751 12 C 2.524795 3.309278 4.667632 5.064117 4.793232 13 H 2.122564 1.088424 2.195207 3.493887 3.943106 14 H 3.118392 2.131662 1.110698 2.180177 2.917862 15 H 3.152103 2.920412 2.174500 1.106956 2.172970 16 H 3.467151 3.917091 3.490077 2.179672 1.104950 17 H 2.153820 3.311595 3.911264 3.479870 2.177753 18 H 2.708837 3.451576 4.631850 5.168505 4.367340 19 H 4.552618 5.492569 6.841700 7.283502 6.386304 20 H 4.513152 5.606849 6.984885 7.206753 6.432717 21 H 4.688865 5.375306 6.755248 7.199090 6.936060 22 H 2.674253 3.045548 4.294269 4.810984 4.883515 23 H 3.305095 2.147037 1.108112 2.176647 3.476756 24 H 3.918642 3.464782 2.179426 1.104746 2.179464 25 H 2.915348 3.143898 2.780662 2.172759 1.107240 26 H 2.136102 3.118456 3.581018 2.917083 2.181500 27 H 2.879267 3.861539 5.045684 5.112434 4.704108 28 H 4.165346 4.569279 6.030623 6.809444 6.660533 29 H 5.402219 6.231916 7.713128 8.237908 7.640460 30 H 4.414124 4.993650 6.432554 7.212973 6.655083 6 7 8 9 10 6 C 0.000000 7 C 2.524788 0.000000 8 C 3.309276 1.340385 0.000000 9 C 4.667632 2.501467 1.499543 0.000000 10 C 5.064187 2.866232 2.527172 1.536878 0.000000 11 C 4.793250 2.527375 2.862892 2.527623 1.534273 12 C 3.395319 1.506220 2.505341 2.990682 2.529013 13 H 3.501812 2.708835 3.451576 4.631849 5.168449 14 H 3.586310 4.414090 4.993615 6.432528 7.212944 15 H 2.782752 4.513045 5.606784 6.984802 7.206659 16 H 2.177260 4.688865 5.375376 6.755309 7.199173 17 H 1.108437 2.674280 3.045555 4.294298 4.811147 18 H 3.381650 2.122563 1.088425 2.195201 3.493911 19 H 5.093600 3.305065 2.147031 1.108114 2.176642 20 H 4.912085 3.152176 2.920488 2.174501 1.106957 21 H 5.489668 3.467152 3.917086 3.490084 2.179673 22 H 3.689151 2.153827 3.311624 3.911321 3.479877 23 H 3.907430 4.552642 5.492573 6.841706 7.283506 24 H 3.490511 5.402212 6.231969 7.713171 8.237930 25 H 2.173551 4.165459 4.569458 6.030801 6.809638 26 H 1.109794 2.879191 3.861448 5.045579 5.112402 27 H 3.254633 2.136103 3.118403 3.580923 2.917008 28 H 5.338812 2.915272 3.143822 2.780673 2.172761 29 H 6.167247 3.918646 3.464780 2.179423 1.104746 30 H 5.422705 3.118445 2.131659 1.110697 2.180178 11 12 13 14 15 11 C 0.000000 12 C 1.535780 0.000000 13 H 4.367221 3.381646 0.000000 14 H 6.655006 5.422694 2.613480 0.000000 15 H 6.432529 4.911922 3.820633 3.077473 0.000000 16 H 6.936036 5.489602 5.004291 3.882939 2.519048 17 H 4.883628 3.689222 4.211279 4.313740 3.832959 18 H 3.943080 3.501807 3.636150 4.682091 5.724509 19 H 3.476749 3.907372 5.523243 7.049401 7.626571 20 H 2.172968 2.782739 5.724523 7.544074 7.192090 21 H 1.104950 2.177263 5.204811 7.503844 6.937277 22 H 2.177756 1.108435 2.976906 5.147994 4.533180 23 H 6.386257 5.093654 2.453019 1.771011 2.422210 24 H 7.640373 6.167181 4.343935 2.429444 1.769991 25 H 6.660626 5.338881 4.132275 2.737307 3.088325 26 H 4.704066 3.254565 4.055383 4.375526 2.736850 27 H 2.181499 1.109794 4.174836 5.884326 4.819318 28 H 1.107240 2.173551 4.120439 6.603583 6.759975 29 H 2.179463 3.490504 6.038632 8.188770 8.274266 30 H 2.917936 3.586404 4.682140 6.623844 7.544022 16 17 18 19 20 16 H 0.000000 17 H 2.583812 0.000000 18 H 5.204944 2.976877 0.000000 19 H 7.046108 4.492401 2.453042 0.000000 20 H 6.937456 4.533465 3.820740 2.422162 0.000000 21 H 7.555279 5.621804 5.004284 4.324448 2.519046 22 H 5.621618 4.259316 4.211305 4.902539 3.832932 23 H 4.324457 4.902540 5.523229 7.638486 7.626669 24 H 2.498459 4.326412 6.038738 8.243682 8.274382 25 H 1.770268 2.425815 4.120661 6.308017 6.760261 26 H 2.433643 1.769805 4.174764 5.509398 4.819349 27 H 5.199048 3.490348 4.055347 4.302228 2.736750 28 H 7.482603 5.517897 4.132170 3.831144 3.088325 29 H 8.301157 5.889273 4.343933 2.587384 1.769991 30 H 7.503912 5.147994 2.613415 1.771013 3.077460 21 22 23 24 25 21 H 0.000000 22 H 2.583773 0.000000 23 H 7.046070 4.492437 0.000000 24 H 8.301069 5.889107 2.587346 0.000000 25 H 7.482713 5.517888 3.831119 2.518335 0.000000 26 H 5.199065 3.490222 4.302420 3.883032 3.079121 27 H 2.433687 1.769805 5.509589 6.205934 5.384438 28 H 1.770269 2.425862 6.307849 7.876641 7.017495 29 H 2.498459 4.326419 8.243638 9.311915 7.876829 30 H 3.882996 4.313929 7.049431 8.188834 6.603756 26 27 28 29 30 26 H 0.000000 27 H 2.794430 0.000000 28 H 5.384341 3.079135 0.000000 29 H 6.205909 3.882975 2.518337 0.000000 30 H 5.884266 4.375525 2.737405 2.429402 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 -0.742344 -0.015802 0.087619 2 6 0 -1.427322 -0.872745 0.857740 3 6 0 -2.925170 -0.935146 0.892217 4 6 0 -3.575451 -0.213877 -0.298958 5 6 0 -2.897548 1.139048 -0.552009 6 6 0 -1.403123 0.955715 -0.854837 7 6 0 0.742340 0.015843 0.087597 8 6 0 1.427345 0.872756 0.857727 9 6 0 2.925193 0.935160 0.892174 10 6 0 3.575482 0.213789 -0.298936 11 6 0 2.897493 -1.139094 -0.551980 12 6 0 1.403102 -0.955644 -0.854903 13 1 0 -0.920474 -1.567835 1.524539 14 1 0 -3.276522 -0.482767 1.843823 15 1 0 -3.495140 -0.845678 -1.204347 16 1 0 -3.391202 1.664413 -1.389393 17 1 0 -0.887530 1.935979 -0.811499 18 1 0 0.920518 1.567821 1.524570 19 1 0 3.258898 1.991555 0.916422 20 1 0 3.495273 0.845561 -1.204355 21 1 0 3.391157 -1.664527 -1.389315 22 1 0 0.887440 -1.935875 -0.811689 23 1 0 -3.258884 -1.991533 0.916573 24 1 0 -4.655388 -0.072614 -0.113905 25 1 0 -3.019142 1.787886 0.336925 26 1 0 -1.267641 0.587621 -1.893006 27 1 0 1.267720 -0.587447 -1.893048 28 1 0 3.018980 -1.787910 0.336985 29 1 0 4.655397 0.072451 -0.113814 30 1 0 3.276556 0.482879 1.843822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2831049 0.4700052 0.4548610 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.402826815515 -0.029861357823 0.165576040019 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 -2.697247703212 -1.649248890841 1.620893819203 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 -5.527770216319 -1.767169585257 1.686045907087 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 -6.756623164694 -0.404168661097 -0.564948619253 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.475572054287 2.152489019262 -1.043145706906 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.651518091124 1.806039752383 -1.615407692276 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 1.402819340601 0.029938920582 0.165534466044 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 2.697291250902 1.649269761815 1.620869252763 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 33 - 36 5.527813764009 1.767196125410 1.685964648863 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 37 - 40 6.756681830186 0.404002449183 -0.564907045279 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 41 - 44 5.475468203334 -2.152575862673 -1.043090904848 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 45 - 48 2.651478490868 -1.805905497838 -1.615532414201 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 49 - 49 -1.739443841402 -2.962778664418 2.880961314885 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 50 - 50 -6.191729240546 -0.912297142124 3.484320633497 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 51 - 51 -6.604857413948 -1.598099527264 -2.275885872981 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 52 - 52 -6.408442881511 3.145285024001 -2.625572134967 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 53 - 53 -1.677188455718 3.658470213822 -1.533510741129 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 54 - 54 1.739527073339 2.962752292236 2.881019896395 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 55 - 55 6.158424897944 3.763493339943 1.731786728133 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 56 - 56 6.605108831503 1.597878513285 -2.275900990790 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 6.408357927815 -3.145500368789 -2.625424736328 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 1.677018464362 -3.658273598310 -1.533869789094 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 59 - 59 -6.158398357788 -3.763451681981 1.732072076779 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 60 - 60 -8.797408325467 -0.137220201961 -0.215249129185 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H25 Shell 25 S 6 bf 61 - 61 -5.705351367771 3.378615152477 0.636696103304 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H26 Shell 26 S 6 bf 62 - 62 -2.395494241238 1.110442891636 -3.577262781928 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 63 - 63 2.395643613603 -1.110113995307 -3.577342150425 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H28 Shell 28 S 6 bf 64 - 64 5.705045316124 -3.378660421905 0.636809486872 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H29 Shell 29 S 6 bf 65 - 65 8.797425416979 0.136912260589 -0.215077164107 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 6.191793575230 0.912508875436 3.484318743771 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 402.6982914775 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) = -0.153936029260E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9996 ********************************************************************** 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 -- -1.08344 -1.06747 -0.98418 -0.94959 -0.94635 Alpha occ. eigenvalues -- -0.90064 -0.79619 -0.78865 -0.77772 -0.73869 Alpha occ. eigenvalues -- -0.65044 -0.63387 -0.61574 -0.56689 -0.55321 Alpha occ. eigenvalues -- -0.53364 -0.53213 -0.52589 -0.50856 -0.50434 Alpha occ. eigenvalues -- -0.48457 -0.47896 -0.47208 -0.47023 -0.46701 Alpha occ. eigenvalues -- -0.42425 -0.41875 -0.41590 -0.41089 -0.41069 Alpha occ. eigenvalues -- -0.38915 -0.34130 -0.33354 Alpha virt. eigenvalues -- 0.05301 0.05759 0.13970 0.15400 0.15413 Alpha virt. eigenvalues -- 0.15666 0.16686 0.17089 0.17161 0.17715 Alpha virt. eigenvalues -- 0.17715 0.18582 0.19950 0.20985 0.20997 Alpha virt. eigenvalues -- 0.21386 0.21501 0.22255 0.22374 0.22460 Alpha virt. eigenvalues -- 0.22493 0.22674 0.23199 0.23810 0.23833 Alpha virt. eigenvalues -- 0.24031 0.24038 0.24222 0.24293 0.24445 Alpha virt. eigenvalues -- 0.24450 0.24860 0.24912 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08344 -1.06747 -0.98418 -0.94959 -0.94635 1 1 C 1S 0.34060 0.16779 0.36828 -0.01673 0.07015 2 1PX -0.00515 -0.12740 0.11840 0.01291 -0.00045 3 1PY -0.00418 -0.00254 -0.00576 0.14575 -0.10041 4 1PZ 0.00022 0.00100 0.00620 -0.09028 0.13232 5 2 C 1S 0.25377 0.21826 0.10813 -0.27238 0.29399 6 1PX 0.00409 -0.06135 0.16126 0.05258 -0.04035 7 1PY 0.06507 0.04523 0.06308 0.03088 -0.00870 8 1PZ -0.06135 -0.04271 -0.05285 -0.01368 0.02013 9 3 C 1S 0.20976 0.26884 -0.22816 -0.29453 0.28224 10 1PX 0.03413 0.02376 0.06665 -0.04968 0.06016 11 1PY 0.03851 0.04494 -0.02513 0.02669 -0.02708 12 1PZ -0.04288 -0.05201 0.04209 -0.01731 0.02511 13 4 C 1S 0.22078 0.29040 -0.30958 -0.02848 -0.00578 14 1PX 0.05710 0.06265 -0.00703 0.00167 -0.00004 15 1PY 0.02032 0.02304 -0.00601 0.10481 -0.10634 16 1PZ 0.02026 0.02785 -0.02930 -0.07991 0.08120 17 5 C 1S 0.23356 0.28190 -0.17775 0.26042 -0.27678 18 1PX 0.03885 0.02491 0.07495 0.06424 -0.05062 19 1PY -0.05320 -0.06531 0.05345 0.03379 -0.02653 20 1PZ 0.01112 0.01442 -0.01629 -0.03895 0.04111 21 6 C 1S 0.26847 0.22950 0.11921 0.29712 -0.27360 22 1PX -0.01089 -0.06345 0.12109 -0.04289 0.05954 23 1PY -0.04713 -0.03023 -0.04415 0.04455 -0.03863 24 1PZ 0.05135 0.03814 0.03643 -0.00978 0.03021 25 7 C 1S 0.34060 -0.16779 0.36828 0.01672 0.07015 26 1PX 0.00515 -0.12740 -0.11840 0.01291 0.00045 27 1PY 0.00418 -0.00254 0.00576 0.14574 0.10041 28 1PZ 0.00022 -0.00099 0.00620 0.09028 0.13232 29 8 C 1S 0.25377 -0.21826 0.10814 0.27238 0.29399 30 1PX -0.00410 -0.06135 -0.16126 0.05259 0.04036 31 1PY -0.06506 0.04523 -0.06308 0.03088 0.00870 32 1PZ -0.06135 0.04271 -0.05285 0.01368 0.02013 33 9 C 1S 0.20976 -0.26883 -0.22816 0.29453 0.28225 34 1PX -0.03413 0.02376 -0.06665 -0.04968 -0.06016 35 1PY -0.03852 0.04494 0.02513 0.02669 0.02708 36 1PZ -0.04288 0.05201 0.04208 0.01731 0.02511 37 10 C 1S 0.22078 -0.29040 -0.30958 0.02849 -0.00578 38 1PX -0.05710 0.06265 0.00703 0.00167 0.00004 39 1PY -0.02032 0.02303 0.00601 0.10481 0.10634 40 1PZ 0.02026 -0.02784 -0.02930 0.07991 0.08120 41 11 C 1S 0.23357 -0.28190 -0.17775 -0.26041 -0.27678 42 1PX -0.03885 0.02491 -0.07495 0.06424 0.05062 43 1PY 0.05320 -0.06531 -0.05345 0.03378 0.02653 44 1PZ 0.01112 -0.01442 -0.01629 0.03895 0.04111 45 12 C 1S 0.26847 -0.22950 0.11920 -0.29711 -0.27360 46 1PX 0.01089 -0.06345 -0.12109 -0.04289 -0.05954 47 1PY 0.04712 -0.03023 0.04415 0.04456 0.03863 48 1PZ 0.05135 -0.03815 0.03643 0.00978 0.03020 49 13 H 1S 0.08604 0.06196 0.05208 -0.12799 0.13493 50 14 H 1S 0.08219 0.10703 -0.10041 -0.12596 0.12211 51 15 H 1S 0.09203 0.11949 -0.12598 -0.00923 -0.00653 52 16 H 1S 0.08486 0.10516 -0.07883 0.12758 -0.13724 53 17 H 1S 0.10519 0.07710 0.06565 0.14590 -0.12368 54 18 H 1S 0.08604 -0.06196 0.05208 0.12799 0.13493 55 19 H 1S 0.07484 -0.09903 -0.10048 0.13924 0.13243 56 20 H 1S 0.09203 -0.11949 -0.12599 0.00923 -0.00653 57 21 H 1S 0.08486 -0.10516 -0.07883 -0.12758 -0.13724 58 22 H 1S 0.10519 -0.07710 0.06564 -0.14590 -0.12369 59 23 H 1S 0.07484 0.09903 -0.10048 -0.13924 0.13243 60 24 H 1S 0.07933 0.10906 -0.14118 -0.01393 -0.00247 61 25 H 1S 0.09667 0.11642 -0.07562 0.10690 -0.11147 62 26 H 1S 0.10961 0.08812 0.05198 0.12629 -0.12939 63 27 H 1S 0.10961 -0.08812 0.05197 -0.12628 -0.12939 64 28 H 1S 0.09667 -0.11642 -0.07561 -0.10690 -0.11147 65 29 H 1S 0.07933 -0.10906 -0.14118 0.01393 -0.00247 66 30 H 1S 0.08218 -0.10703 -0.10041 0.12596 0.12212 6 7 8 9 10 O O O O O Eigenvalues -- -0.90064 -0.79619 -0.78865 -0.77772 -0.73869 1 1 C 1S 0.26835 -0.16704 -0.07629 -0.11693 0.19146 2 1PX -0.16142 -0.11196 0.03938 -0.12056 -0.09980 3 1PY -0.03520 0.07982 0.20753 -0.08889 0.01858 4 1PZ 0.02168 -0.12870 -0.11886 0.16790 -0.03658 5 2 C 1S 0.28013 -0.01756 -0.18886 0.24610 -0.04935 6 1PX 0.07009 -0.18913 -0.17230 0.00729 0.09793 7 1PY 0.06387 -0.07578 -0.02866 -0.02677 0.11420 8 1PZ -0.05320 0.05391 0.04904 0.07144 -0.13202 9 3 C 1S -0.08320 0.24087 0.25953 -0.05600 -0.14653 10 1PX 0.14843 0.03850 -0.08551 0.17112 -0.06975 11 1PY -0.02327 -0.07148 -0.05211 -0.00495 0.06083 12 1PZ 0.05259 0.09754 0.05145 0.08350 -0.15936 13 4 C 1S -0.32056 -0.23563 -0.06423 -0.21466 0.24964 14 1PX 0.05178 0.07257 0.01185 0.07331 -0.06686 15 1PY -0.00671 -0.07693 -0.13661 0.14260 -0.10154 16 1PZ -0.00361 0.08916 0.10250 -0.02018 -0.06449 17 5 C 1S -0.10272 -0.08014 -0.19866 0.27352 -0.24910 18 1PX 0.13715 0.17097 0.12732 -0.00231 0.00148 19 1PY 0.05103 0.06314 0.00168 0.12063 -0.17862 20 1PZ -0.01627 -0.02937 -0.00731 -0.00141 0.00236 21 6 C 1S 0.21928 0.27003 0.23790 -0.09131 0.06159 22 1PX 0.05102 0.01729 0.11665 -0.17876 0.12670 23 1PY -0.04233 0.05504 0.04200 0.08123 -0.12930 24 1PZ 0.03733 -0.07166 -0.03638 0.02285 0.02897 25 7 C 1S -0.26835 -0.16704 0.07628 -0.11694 -0.19147 26 1PX -0.16143 0.11195 0.03939 0.12056 -0.09980 27 1PY -0.03520 -0.07981 0.20753 0.08886 0.01858 28 1PZ -0.02168 -0.12871 0.11888 0.16789 0.03658 29 8 C 1S -0.28014 -0.01756 0.18887 0.24609 0.04935 30 1PX 0.07009 0.18913 -0.17230 -0.00727 0.09794 31 1PY 0.06386 0.07578 -0.02866 0.02677 0.11421 32 1PZ 0.05320 0.05390 -0.04903 0.07144 0.13202 33 9 C 1S 0.08320 0.24086 -0.25953 -0.05598 0.14654 34 1PX 0.14843 -0.03849 -0.08552 -0.17111 -0.06976 35 1PY -0.02328 0.07149 -0.05212 0.00496 0.06084 36 1PZ -0.05259 0.09753 -0.05144 0.08350 0.15936 37 10 C 1S 0.32056 -0.23562 0.06422 -0.21466 -0.24964 38 1PX 0.05178 -0.07257 0.01185 -0.07332 -0.06687 39 1PY -0.00671 0.07694 -0.13662 -0.14259 -0.10153 40 1PZ 0.00361 0.08914 -0.10249 -0.02018 0.06448 41 11 C 1S 0.10271 -0.08014 0.19868 0.27351 0.24910 42 1PX 0.13715 -0.17097 0.12733 0.00229 0.00146 43 1PY 0.05102 -0.06313 0.00166 -0.12063 -0.17862 44 1PZ 0.01627 -0.02938 0.00732 -0.00141 -0.00235 45 12 C 1S -0.21927 0.27004 -0.23790 -0.09130 -0.06158 46 1PX 0.05101 -0.01729 0.11666 0.17875 0.12669 47 1PY -0.04233 -0.05503 0.04199 -0.08124 -0.12931 48 1PZ -0.03733 -0.07167 0.03639 0.02286 -0.02897 49 13 H 1S 0.10600 -0.00895 -0.10404 0.15049 -0.08646 50 14 H 1S -0.04474 0.13050 0.14392 -0.01584 -0.12083 51 15 H 1S -0.13777 -0.11782 -0.03070 -0.13229 0.17590 52 16 H 1S -0.06023 -0.05035 -0.11927 0.15862 -0.16651 53 17 H 1S 0.08835 0.14983 0.16083 -0.04450 -0.00538 54 18 H 1S -0.10600 -0.00895 0.10404 0.15048 0.08646 55 19 H 1S 0.04958 0.14101 -0.16056 -0.05133 0.09122 56 20 H 1S 0.13777 -0.11782 0.03069 -0.13229 -0.17590 57 21 H 1S 0.06023 -0.05035 0.11928 0.15861 0.16651 58 22 H 1S -0.08835 0.14983 -0.16083 -0.04449 0.00538 59 23 H 1S -0.04958 0.14102 0.16056 -0.05134 -0.09122 60 24 H 1S -0.17369 -0.14479 -0.03600 -0.13062 0.13873 61 25 H 1S -0.04581 -0.03802 -0.09823 0.16337 -0.17541 62 26 H 1S 0.08767 0.15158 0.12266 -0.08345 0.04507 63 27 H 1S -0.08767 0.15158 -0.12267 -0.08344 -0.04508 64 28 H 1S 0.04581 -0.03802 0.09825 0.16336 0.17540 65 29 H 1S 0.17369 -0.14479 0.03599 -0.13062 -0.13873 66 30 H 1S 0.04474 0.13049 -0.14392 -0.01583 0.12083 11 12 13 14 15 O O O O O Eigenvalues -- -0.65044 -0.63387 -0.61574 -0.56689 -0.55321 1 1 C 1S -0.16306 -0.15593 0.03697 -0.04454 -0.10541 2 1PX -0.22176 0.10252 -0.26869 -0.01154 -0.11354 3 1PY -0.07590 -0.09807 0.01638 -0.05477 0.03674 4 1PZ 0.02213 -0.00283 -0.02853 -0.05990 0.12964 5 2 C 1S 0.20183 0.13408 -0.03681 -0.07269 0.07016 6 1PX -0.00941 0.05997 -0.14156 -0.15943 0.07510 7 1PY -0.07711 -0.22484 0.20577 0.01516 0.04409 8 1PZ 0.01397 0.12899 -0.18538 -0.13380 0.10867 9 3 C 1S -0.14475 -0.06407 0.00956 0.06489 -0.07312 10 1PX 0.17497 0.06719 0.08218 0.10360 -0.03425 11 1PY -0.02315 -0.14964 0.16561 -0.06886 0.22501 12 1PZ -0.13746 -0.02247 -0.10830 -0.14282 0.02784 13 4 C 1S 0.11129 0.06326 -0.02028 -0.04864 0.08612 14 1PX 0.02170 -0.07348 0.20202 0.31497 -0.16102 15 1PY -0.07984 -0.08480 0.02710 -0.06855 0.03639 16 1PZ -0.18904 -0.18509 0.07900 -0.11555 0.16974 17 5 C 1S -0.11532 -0.05149 -0.00083 0.06582 -0.09509 18 1PX 0.07728 0.01231 0.10687 0.09800 0.08616 19 1PY -0.15266 -0.01953 -0.13252 -0.13880 0.01035 20 1PZ -0.13253 -0.21117 0.13335 -0.13239 0.22373 21 6 C 1S 0.10850 0.10532 -0.01436 -0.04312 0.09915 22 1PX -0.05183 -0.01504 -0.09463 -0.20385 0.06778 23 1PY -0.02258 0.08610 -0.15863 -0.16998 0.23252 24 1PZ -0.14123 -0.25052 0.16099 -0.05320 0.07184 25 7 C 1S -0.16306 0.15592 0.03698 0.04454 -0.10541 26 1PX 0.22176 0.10251 0.26870 -0.01153 0.11355 27 1PY 0.07591 -0.09807 -0.01638 -0.05477 -0.03675 28 1PZ 0.02213 0.00282 -0.02854 0.05988 0.12962 29 8 C 1S 0.20183 -0.13408 -0.03681 0.07269 0.07015 30 1PX 0.00940 0.05997 0.14156 -0.15941 -0.07509 31 1PY 0.07710 -0.22482 -0.20577 0.01516 -0.04410 32 1PZ 0.01396 -0.12899 -0.18539 0.13381 0.10869 33 9 C 1S -0.14475 0.06408 0.00957 -0.06490 -0.07311 34 1PX -0.17496 0.06719 -0.08218 0.10359 0.03425 35 1PY 0.02314 -0.14962 -0.16560 -0.06889 -0.22506 36 1PZ -0.13745 0.02247 -0.10830 0.14285 0.02789 37 10 C 1S 0.11129 -0.06326 -0.02028 0.04864 0.08611 38 1PX -0.02169 -0.07349 -0.20203 0.31496 0.16101 39 1PY 0.07983 -0.08477 -0.02708 -0.06858 -0.03642 40 1PZ -0.18904 0.18509 0.07901 0.11557 0.16977 41 11 C 1S -0.11532 0.05149 -0.00083 -0.06582 -0.09509 42 1PX -0.07725 0.01229 -0.10687 0.09799 -0.08616 43 1PY 0.15267 -0.01954 0.13253 -0.13880 -0.01031 44 1PZ -0.13254 0.21117 0.13335 0.13239 0.22370 45 12 C 1S 0.10850 -0.10532 -0.01436 0.04313 0.09915 46 1PX 0.05184 -0.01505 0.09463 -0.20387 -0.06779 47 1PY 0.02260 0.08609 0.15863 -0.16996 -0.23247 48 1PZ -0.14124 0.25052 0.16101 0.05318 0.07179 49 13 H 1S 0.13242 0.22600 -0.21872 -0.14749 0.09119 50 14 H 1S -0.18528 -0.09499 -0.03171 -0.09685 0.05314 51 15 H 1S 0.18072 0.15757 -0.05456 0.08416 -0.07884 52 16 H 1S -0.05891 0.07080 -0.14148 0.02546 -0.19103 53 17 H 1S 0.02187 0.08544 -0.12663 -0.18987 0.21505 54 18 H 1S 0.13242 -0.22599 -0.21872 0.14750 0.09119 55 19 H 1S -0.08943 -0.05029 -0.11967 -0.05235 -0.17882 56 20 H 1S 0.18072 -0.15757 -0.05457 -0.08417 -0.07886 57 21 H 1S -0.05891 -0.07080 -0.14149 -0.02546 -0.19102 58 22 H 1S 0.02187 -0.08544 -0.12665 0.18986 0.21502 59 23 H 1S -0.08943 0.05030 -0.11968 0.05232 -0.17879 60 24 H 1S 0.01172 0.05013 -0.13027 -0.25839 0.17751 61 25 H 1S -0.18521 -0.14172 0.00929 -0.10622 0.07803 62 26 H 1S 0.13816 0.18111 -0.08237 0.03440 -0.04684 63 27 H 1S 0.13817 -0.18111 -0.08236 -0.03439 -0.04681 64 28 H 1S -0.18521 0.14173 0.00930 0.10621 0.07800 65 29 H 1S 0.01172 -0.05013 -0.13027 0.25839 0.17752 66 30 H 1S -0.18528 0.09499 -0.03172 0.09687 0.05317 16 17 18 19 20 O O O O O Eigenvalues -- -0.53364 -0.53213 -0.52589 -0.50856 -0.50434 1 1 C 1S -0.13956 -0.00993 0.00739 0.00751 0.11332 2 1PX 0.05320 0.01020 -0.00559 -0.07249 -0.06307 3 1PY 0.18321 0.01650 0.05708 -0.12938 0.24873 4 1PZ -0.01955 -0.12659 0.03118 0.26373 -0.10360 5 2 C 1S 0.08928 0.03214 0.01828 -0.03255 -0.00506 6 1PX -0.19720 -0.06851 -0.01162 0.15430 -0.14950 7 1PY -0.10170 -0.03397 -0.04885 0.25517 -0.00429 8 1PZ 0.20729 0.09031 -0.03302 -0.08535 0.06898 9 3 C 1S -0.04824 -0.01118 -0.01509 0.03451 -0.00878 10 1PX 0.26492 0.08564 0.02936 -0.19725 0.15130 11 1PY 0.19481 0.20338 -0.22569 0.12380 -0.18737 12 1PZ -0.03621 0.22374 -0.23351 0.10573 0.17205 13 4 C 1S 0.08597 0.00489 0.00856 -0.02920 -0.04253 14 1PX 0.13964 -0.04566 0.01895 -0.04384 -0.10785 15 1PY 0.11524 0.27880 -0.22551 -0.07887 0.09688 16 1PZ -0.03351 0.03872 -0.06942 0.05295 -0.24713 17 5 C 1S -0.02072 -0.00951 0.01105 -0.02140 0.01219 18 1PX 0.03201 -0.18612 0.10025 0.09814 -0.22021 19 1PY -0.20166 -0.16625 0.17631 0.02095 0.00788 20 1PZ 0.16782 -0.03245 0.12108 -0.25488 -0.12468 21 6 C 1S 0.02129 -0.00199 -0.02222 0.01181 -0.03989 22 1PX 0.03568 0.09473 0.01391 -0.18004 0.18251 23 1PY 0.05935 -0.23208 0.20459 0.05693 -0.17718 24 1PZ 0.09165 -0.17592 0.24394 -0.17846 0.16779 25 7 C 1S 0.13958 -0.00966 -0.00736 0.00749 -0.11332 26 1PX 0.05322 -0.01009 -0.00561 0.07248 -0.06308 27 1PY 0.18325 -0.01609 0.05708 0.12945 0.24867 28 1PZ 0.01981 -0.12656 -0.03119 0.26376 0.10355 29 8 C 1S -0.08935 0.03194 -0.01830 -0.03256 0.00506 30 1PX -0.19735 0.06812 -0.01160 -0.15436 -0.14945 31 1PY -0.10175 0.03375 -0.04885 -0.25517 -0.00423 32 1PZ -0.20748 0.08986 0.03299 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0.04983 0.01354 56 20 H 1S 0.00183 -0.00104 0.00299 0.00882 0.05607 57 21 H 1S -0.03461 0.10018 0.10737 0.06362 -0.04783 58 22 H 1S 0.05654 0.07722 0.07992 -0.05219 -0.03501 59 23 H 1S 0.02307 0.09304 -0.07964 0.04984 -0.01354 60 24 H 1S 0.09451 0.00588 0.01690 0.11973 -0.00460 61 25 H 1S 0.00942 -0.00479 0.00724 0.00407 0.04317 62 26 H 1S -0.00177 -0.03399 0.00754 -0.01257 0.03139 63 27 H 1S 0.00176 0.03396 0.00760 -0.01256 -0.03139 64 28 H 1S -0.00942 0.00477 0.00725 0.00406 -0.04316 65 29 H 1S -0.09451 -0.00592 0.01689 0.11973 0.00461 66 30 H 1S -0.02184 -0.01107 -0.02334 0.00716 -0.01945 41 42 43 44 45 V V V V V Eigenvalues -- 0.17089 0.17161 0.17715 0.17715 0.18582 1 1 C 1S -0.08729 0.01109 0.10164 -0.23088 -0.02862 2 1PX 0.08425 -0.19567 0.17904 0.03208 0.06768 3 1PY -0.12296 0.04733 -0.00207 -0.23280 -0.20696 4 1PZ 0.09771 -0.06536 -0.09323 0.14559 0.12475 5 2 C 1S 0.11219 0.10047 -0.04666 -0.10953 0.10734 6 1PX -0.19533 -0.20693 0.09650 0.21957 -0.24617 7 1PY -0.00476 -0.01061 0.05646 -0.01418 -0.08296 8 1PZ 0.02276 -0.00517 0.01483 0.05899 0.08609 9 3 C 1S 0.02264 -0.17822 0.14452 0.11604 -0.09686 10 1PX -0.27164 -0.16863 0.05422 0.19915 -0.23244 11 1PY 0.06112 -0.11362 0.08458 0.08549 -0.01933 12 1PZ -0.15652 0.21105 -0.21833 -0.10426 0.13906 13 4 C 1S -0.16327 0.09579 -0.18187 0.00549 0.11285 14 1PX -0.19966 0.12349 -0.20917 0.02664 0.05685 15 1PY -0.10416 -0.04245 -0.15961 0.15417 0.17856 16 1PZ -0.17837 0.15241 -0.18463 -0.06706 0.10456 17 5 C 1S 0.15904 0.09590 0.11748 -0.15678 -0.10933 18 1PX 0.11311 0.28308 -0.08637 -0.13231 -0.01440 19 1PY -0.24031 -0.03785 -0.23927 0.18425 0.20564 20 1PZ -0.04011 -0.05314 -0.03758 0.06856 0.07447 21 6 C 1S -0.02162 -0.17471 -0.02024 0.20366 0.09809 22 1PX 0.22799 0.23280 -0.02831 -0.08802 -0.03546 23 1PY -0.14262 0.05698 -0.00488 -0.19403 -0.09070 24 1PZ 0.04936 -0.19140 -0.06631 0.30498 0.20649 25 7 C 1S -0.08728 -0.01115 -0.24805 -0.04593 -0.02861 26 1PX -0.08413 -0.19573 0.07425 -0.16604 -0.06767 27 1PY 0.12292 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0.05704 0.15761 0.11322 0.09067 48 1PZ 0.04922 0.19147 0.28944 0.11685 0.20649 49 13 H 1S -0.01962 0.01395 0.03240 -0.08175 -0.09907 50 14 H 1S 0.00952 -0.07169 0.07656 0.03371 -0.13460 51 15 H 1S -0.09151 0.02364 -0.11757 0.03136 0.13092 52 16 H 1S 0.01011 0.04118 -0.06742 0.04255 0.05701 53 17 H 1S 0.05610 -0.02370 0.05458 0.04637 0.00772 54 18 H 1S -0.01961 -0.01397 -0.08581 -0.01923 -0.09907 55 19 H 1S -0.05547 0.03290 0.07338 0.02558 -0.00753 56 20 H 1S -0.09150 -0.02369 0.09209 -0.07953 0.13092 57 21 H 1S 0.01014 -0.04117 0.07312 -0.03177 0.05700 58 22 H 1S 0.05609 0.02374 0.00762 0.07121 0.00772 59 23 H 1S -0.05545 -0.03294 -0.02016 0.07505 -0.00753 60 24 H 1S -0.02978 0.03638 -0.00576 0.01342 -0.09957 61 25 H 1S 0.09157 0.03011 0.10328 -0.08518 -0.12657 62 26 H 1S -0.02111 -0.07287 -0.06593 0.09667 0.10854 63 27 H 1S -0.02117 0.07286 0.11701 -0.00008 0.10854 64 28 H 1S 0.09160 -0.03005 -0.12854 0.03743 -0.12657 65 29 H 1S -0.02975 -0.03640 0.01432 0.00280 -0.09958 66 30 H 1S 0.00947 0.07169 -0.01522 0.08225 -0.13461 46 47 48 49 50 V V V V V Eigenvalues -- 0.19950 0.20985 0.20997 0.21386 0.21501 1 1 C 1S 0.28075 -0.06146 0.13822 -0.01266 0.02942 2 1PX 0.33695 0.03568 -0.01654 0.00714 -0.04652 3 1PY -0.05950 0.06887 -0.08899 0.03477 -0.02623 4 1PZ 0.05600 -0.07531 0.11650 0.04195 -0.06284 5 2 C 1S 0.10162 0.02306 -0.04457 -0.03210 -0.02949 6 1PX -0.24030 0.06625 -0.08365 0.02499 -0.02929 7 1PY -0.09376 0.07337 -0.12937 -0.02795 0.04168 8 1PZ 0.07470 -0.09030 0.14508 -0.05379 0.03540 9 3 C 1S -0.00464 0.01224 0.01713 0.01931 -0.00256 10 1PX -0.22926 0.04168 -0.05551 0.04015 -0.01337 11 1PY -0.00473 0.18360 -0.25361 0.27408 -0.18037 12 1PZ 0.08349 0.02936 -0.08691 0.15176 -0.13557 13 4 C 1S 0.04407 -0.08434 0.08469 -0.02840 -0.01498 14 1PX -0.11758 -0.18451 0.17289 -0.12785 0.05468 15 1PY 0.08485 -0.01222 0.00572 0.05446 -0.05710 16 1PZ 0.07733 0.05771 -0.09369 0.11570 -0.09954 17 5 C 1S 0.01676 0.07456 -0.05310 -0.00112 0.02527 18 1PX -0.04103 0.06537 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1S 0.16697 -0.07033 0.00216 -0.03258 0.05301 50 14 H 1S -0.02559 0.07306 0.19228 0.23043 0.04478 51 15 H 1S -0.09011 -0.02693 0.18500 0.19113 -0.09609 52 16 H 1S 0.28312 -0.25541 0.17372 0.09273 0.13880 53 17 H 1S 0.22667 -0.25462 0.12447 0.09261 0.13613 54 18 H 1S 0.16698 0.07028 0.00216 0.03262 -0.05302 55 19 H 1S 0.11891 0.03726 -0.18405 0.18563 -0.05833 56 20 H 1S -0.09002 0.02703 0.18489 -0.19126 0.09608 57 21 H 1S 0.28322 0.25544 0.17355 -0.09271 -0.13877 58 22 H 1S 0.22675 0.25460 0.12431 -0.09261 -0.13614 59 23 H 1S 0.11895 -0.03740 -0.18412 -0.18549 0.05828 60 24 H 1S 0.27099 -0.07177 -0.20427 -0.23299 0.22721 61 25 H 1S -0.11035 0.11729 -0.17978 -0.14228 -0.09619 62 26 H 1S -0.00978 0.00311 -0.19899 -0.20491 -0.10388 63 27 H 1S -0.00985 -0.00319 -0.19889 0.20501 0.10387 64 28 H 1S -0.11044 -0.11736 -0.17965 0.14232 0.09615 65 29 H 1S 0.27092 0.07161 -0.20417 0.23319 -0.22720 66 30 H 1S -0.02554 -0.07294 0.19219 -0.23054 -0.04474 56 57 58 59 60 V V V V V Eigenvalues -- 0.23199 0.23810 0.23833 0.24031 0.24038 1 1 C 1S -0.21110 -0.12661 -0.03831 -0.05898 -0.10589 2 1PX 0.18350 0.10857 0.05446 -0.04087 0.07807 3 1PY 0.12584 0.04622 -0.01155 0.00837 0.03587 4 1PZ -0.06704 -0.03827 0.00424 0.01922 -0.01342 5 2 C 1S 0.30145 0.02074 -0.15713 -0.00728 0.01619 6 1PX 0.04681 -0.09070 -0.09079 0.09839 0.02790 7 1PY 0.08280 0.18318 0.19552 0.00288 0.11667 8 1PZ -0.09045 -0.15227 -0.17147 -0.01817 -0.11168 9 3 C 1S -0.19677 -0.24182 0.06580 0.31668 0.17811 10 1PX -0.04564 0.04462 -0.00655 -0.08340 -0.08251 11 1PY 0.02852 -0.05793 -0.10784 -0.03167 -0.05555 12 1PZ -0.02452 -0.10577 0.01548 0.13884 0.06857 13 4 C 1S 0.02838 -0.05377 -0.14188 -0.09510 -0.23256 14 1PX 0.09451 0.01221 0.03250 0.05114 0.10889 15 1PY -0.04898 0.05022 0.06011 -0.02294 0.00465 16 1PZ -0.02310 0.17815 0.12909 -0.08721 0.04148 17 5 C 1S -0.06516 0.00507 0.09813 0.15198 0.23955 18 1PX -0.06299 -0.01170 -0.02414 -0.06302 -0.10630 19 1PY 0.01845 -0.00437 0.02607 0.08261 0.10390 20 1PZ 0.07572 -0.14651 -0.10798 0.10503 0.03087 21 6 C 1S 0.25462 -0.13833 -0.14688 0.15195 0.05860 22 1PX 0.00679 -0.03931 -0.00737 0.06803 0.04999 23 1PY -0.02693 -0.08530 -0.06511 0.00216 -0.04559 24 1PZ -0.09338 0.15193 0.13406 -0.11256 -0.01444 25 7 C 1S -0.21110 -0.12669 0.03799 0.05847 -0.10619 26 1PX -0.18352 -0.10872 0.05419 -0.04124 -0.07787 27 1PY -0.12585 -0.04617 -0.01168 0.00821 -0.03592 28 1PZ -0.06704 -0.03824 -0.00436 -0.01927 -0.01333 29 8 C 1S 0.30147 0.02030 0.15719 0.00734 0.01619 30 1PX -0.04681 0.09097 -0.09054 0.09825 -0.02843 31 1PY -0.08280 -0.18369 0.19505 0.00232 -0.11665 32 1PZ -0.09046 -0.15273 0.17110 0.01763 -0.11176 33 9 C 1S -0.19679 -0.24169 -0.06651 -0.31573 0.17975 34 1PX 0.04564 -0.04461 -0.00670 -0.08297 0.08295 35 1PY -0.02853 0.05819 -0.10768 -0.03141 0.05570 36 1PZ -0.02452 -0.10575 -0.01580 -0.13847 0.06930 37 10 C 1S 0.02839 -0.05417 0.14178 0.09389 -0.23301 38 1PX -0.09450 -0.01231 0.03251 0.05057 -0.10915 39 1PY 0.04898 -0.05037 0.05997 -0.02295 -0.00452 40 1PZ -0.02310 0.17852 -0.12861 0.08740 0.04100 41 11 C 1S -0.06517 0.00533 -0.09815 -0.15071 0.24026 42 1PX 0.06298 0.01178 -0.02414 -0.06245 0.10660 43 1PY -0.01845 0.00430 0.02610 0.08207 -0.10431 44 1PZ 0.07572 -0.14684 0.10759 -0.10486 0.03144 45 12 C 1S 0.25461 -0.13875 0.14646 -0.15164 0.05944 46 1PX -0.00678 0.03933 -0.00724 0.06775 -0.05033 47 1PY 0.02695 0.08547 -0.06487 0.00237 0.04557 48 1PZ -0.09338 0.15232 -0.13365 0.11247 -0.01506 49 13 H 1S -0.14733 0.19817 0.35576 -0.01872 0.10570 50 14 H 1S 0.12332 0.25412 -0.01738 -0.29716 -0.15731 51 15 H 1S -0.06906 0.17356 0.20710 -0.00152 0.17880 52 16 H 1S 0.07102 -0.10404 -0.15520 -0.07598 -0.20375 53 17 H 1S -0.13942 0.15153 0.14063 -0.10951 -0.01590 54 18 H 1S -0.14734 0.19914 -0.35526 0.01924 0.10555 55 19 H 1S 0.14252 0.10740 0.13531 0.23435 -0.17636 56 20 H 1S -0.06905 0.17415 -0.20665 0.00241 0.17875 57 21 H 1S 0.07102 -0.10448 0.15496 0.07492 -0.20407 58 22 H 1S -0.13940 0.15193 -0.14019 0.10942 -0.01651 59 23 H 1S 0.14250 0.10771 -0.13498 -0.23527 -0.17516 60 24 H 1S 0.06393 0.00032 0.08727 0.12548 0.22813 61 25 H 1S -0.02442 0.08961 -0.00716 -0.20456 -0.23100 62 26 H 1S -0.24221 0.17287 0.17905 -0.18517 -0.06232 63 27 H 1S -0.24221 0.17338 -0.17854 0.18483 -0.06333 64 28 H 1S -0.02441 0.08962 0.00743 0.20333 -0.23201 65 29 H 1S 0.06392 0.00056 -0.08732 -0.12430 0.22875 66 30 H 1S 0.12334 0.25411 0.01813 0.29631 -0.15887 61 62 63 64 65 V V V V V Eigenvalues -- 0.24222 0.24293 0.24445 0.24450 0.24860 1 1 C 1S -0.02250 -0.10719 -0.02063 0.06256 -0.09117 2 1PX 0.05225 0.09185 -0.00678 -0.04635 -0.02473 3 1PY -0.02089 -0.03610 0.00500 -0.00886 0.13670 4 1PZ 0.03440 0.01241 0.01030 -0.01193 -0.18559 5 2 C 1S -0.11673 -0.10743 -0.05341 0.05260 0.19859 6 1PX -0.04394 -0.04693 -0.01937 0.03917 0.20514 7 1PY 0.11891 0.19688 0.04897 -0.10674 -0.00271 8 1PZ -0.12130 -0.18007 -0.06589 0.11953 0.02305 9 3 C 1S 0.12600 0.14498 -0.04224 0.03855 0.17803 10 1PX -0.01080 -0.03153 0.06064 -0.04757 -0.05250 11 1PY -0.08721 -0.11699 0.01890 0.00179 -0.04538 12 1PZ 0.10569 0.10010 0.07169 -0.08832 0.06225 13 4 C 1S 0.20036 0.08120 0.29191 -0.29815 0.03051 14 1PX -0.06245 -0.01218 -0.10514 0.09367 -0.02962 15 1PY 0.02955 0.05380 -0.13515 0.13477 0.04378 16 1PZ -0.07024 -0.01149 -0.11595 0.11391 -0.04884 17 5 C 1S -0.28240 -0.23917 0.20177 -0.18031 -0.06952 18 1PX 0.07381 0.03101 0.00395 0.01012 0.08507 19 1PY -0.09127 -0.08874 0.17570 -0.17560 -0.03246 20 1PZ -0.01308 -0.03881 0.04987 -0.05350 -0.01829 21 6 C 1S 0.11281 0.16263 -0.10073 0.02776 -0.27326 22 1PX -0.02075 0.00964 0.01410 -0.02501 -0.10027 23 1PY 0.01067 0.01785 -0.09452 0.09722 -0.03223 24 1PZ -0.00631 0.02663 0.01732 -0.00434 0.10334 25 7 C 1S 0.02256 -0.10717 0.02085 0.06248 0.09121 26 1PX 0.05230 -0.09182 -0.00662 0.04637 -0.02469 27 1PY -0.02091 0.03609 0.00504 0.00884 0.13675 28 1PZ -0.03441 0.01241 -0.01034 -0.01189 0.18563 29 8 C 1S 0.11678 -0.10738 0.05358 0.05240 -0.19865 30 1PX -0.04397 0.04691 -0.01949 -0.03908 0.20518 31 1PY 0.11901 -0.19681 0.04933 0.10655 -0.00268 32 1PZ 0.12140 -0.18002 0.06630 0.11929 -0.02303 33 9 C 1S -0.12601 0.14490 0.04237 0.03843 -0.17806 34 1PX -0.01079 0.03152 0.06081 0.04737 -0.05252 35 1PY -0.08726 0.11694 0.01890 -0.00184 -0.04540 36 1PZ -0.10573 0.10005 -0.07199 -0.08805 -0.06226 37 10 C 1S -0.20048 0.08116 -0.29292 -0.29709 -0.03053 38 1PX -0.06249 0.01216 -0.10548 -0.09331 -0.02963 39 1PY 0.02956 -0.05377 -0.13560 -0.13429 0.04380 40 1PZ 0.07025 -0.01147 0.11633 0.11349 0.04885 41 11 C 1S 0.28251 -0.23905 -0.20243 -0.17966 0.06954 42 1PX 0.07382 -0.03097 0.00393 -0.01013 0.08509 43 1PY -0.09129 0.08870 0.17632 0.17501 -0.03247 44 1PZ 0.01311 -0.03881 -0.05006 -0.05334 0.01830 45 12 C 1S -0.11287 0.16258 0.10084 0.02742 0.27334 46 1PX -0.02075 -0.00965 0.01418 0.02496 -0.10030 47 1PY 0.01066 -0.01784 -0.09486 -0.09690 -0.03225 48 1PZ 0.00628 0.02663 -0.01734 -0.00428 -0.10337 49 13 H 1S 0.22845 0.29742 0.10491 -0.16755 -0.21715 50 14 H 1S -0.12229 -0.12668 -0.00375 0.01359 -0.14224 51 15 H 1S -0.15431 -0.03031 -0.31223 0.31419 -0.03111 52 16 H 1S 0.22533 0.16549 -0.14444 0.13228 0.06347 53 17 H 1S -0.07281 -0.12628 0.12702 -0.07839 0.20784 54 18 H 1S -0.22861 0.29731 -0.10548 -0.16715 0.21718 55 19 H 1S 0.14146 -0.18221 -0.05902 -0.03774 0.14207 56 20 H 1S 0.15439 -0.03028 0.31329 0.31307 0.03113 57 21 H 1S -0.22539 0.16539 0.14493 0.13183 -0.06349 58 22 H 1S 0.07285 -0.12624 -0.12731 -0.07796 -0.20792 59 23 H 1S -0.14142 -0.18232 0.05888 -0.03792 -0.14203 60 24 H 1S -0.16450 -0.06516 -0.21504 0.21092 -0.03473 61 25 H 1S 0.24385 0.22689 -0.23769 0.22660 0.07406 62 26 H 1S -0.07298 -0.07468 0.05861 -0.00038 0.23857 63 27 H 1S 0.07299 -0.07465 -0.05861 -0.00018 -0.23862 64 28 H 1S -0.24395 0.22678 0.23851 0.22583 -0.07409 65 29 H 1S 0.16459 -0.06512 0.21575 0.21014 0.03475 66 30 H 1S 0.12231 -0.12661 0.00379 0.01357 0.14226 66 V Eigenvalues -- 0.24912 1 1 C 1S -0.12820 2 1PX 0.08452 3 1PY 0.21860 4 1PZ -0.14386 5 2 C 1S 0.24591 6 1PX 0.19035 7 1PY 0.04185 8 1PZ -0.04826 9 3 C 1S 0.15909 10 1PX -0.07451 11 1PY -0.05384 12 1PZ 0.08275 13 4 C 1S 0.05488 14 1PX -0.01681 15 1PY 0.03572 16 1PZ -0.05636 17 5 C 1S -0.07798 18 1PX 0.07182 19 1PY -0.01187 20 1PZ -0.00141 21 6 C 1S -0.22610 22 1PX -0.11696 23 1PY -0.09009 24 1PZ 0.07116 25 7 C 1S -0.12817 26 1PX -0.08454 27 1PY -0.21856 28 1PZ -0.14382 29 8 C 1S 0.24585 30 1PX -0.19029 31 1PY -0.04186 32 1PZ -0.04827 33 9 C 1S 0.15903 34 1PX 0.07449 35 1PY 0.05384 36 1PZ 0.08272 37 10 C 1S 0.05487 38 1PX 0.01681 39 1PY -0.03572 40 1PZ -0.05633 41 11 C 1S -0.07797 42 1PX -0.07180 43 1PY 0.01187 44 1PZ -0.00142 45 12 C 1S -0.22603 46 1PX 0.11694 47 1PY 0.09007 48 1PZ 0.07115 49 13 H 1S -0.19119 50 14 H 1S -0.14488 51 15 H 1S -0.05425 52 16 H 1S 0.06906 53 17 H 1S 0.23114 54 18 H 1S -0.19111 55 19 H 1S -0.14153 56 20 H 1S -0.05423 57 21 H 1S 0.06905 58 22 H 1S 0.23110 59 23 H 1S -0.14158 60 24 H 1S -0.03791 61 25 H 1S 0.05890 62 26 H 1S 0.16104 63 27 H 1S 0.16098 64 28 H 1S 0.05889 65 29 H 1S -0.03790 66 30 H 1S -0.14483 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09690 2 1PX 0.00783 0.94850 3 1PY 0.01218 0.00339 0.97447 4 1PZ -0.00665 -0.00469 0.01404 0.98099 5 2 C 1S 0.33317 -0.26423 -0.31748 0.28101 1.11008 6 1PX 0.25318 -0.04884 -0.24347 0.19365 0.01755 7 1PY 0.33821 -0.25275 0.21968 0.68394 -0.04679 8 1PZ -0.30287 0.20417 0.68384 0.33682 0.03925 9 3 C 1S -0.00336 0.00434 -0.00027 -0.00382 0.23238 10 1PX -0.01561 0.00646 0.02012 -0.01142 0.48625 11 1PY -0.00799 -0.00417 -0.02965 -0.04453 0.03123 12 1PZ 0.00488 0.00739 -0.03521 -0.03040 -0.03087 13 4 C 1S -0.02305 0.01444 0.00948 0.01288 0.00029 14 1PX -0.01611 0.00842 0.00428 0.00821 -0.00894 15 1PY -0.00609 0.00477 -0.02650 0.00720 0.00192 16 1PZ -0.01133 0.00782 0.02499 0.00455 0.00616 17 5 C 1S -0.00341 0.00108 0.00288 0.00230 -0.02153 18 1PX -0.00989 0.00187 -0.00875 0.01291 -0.00864 19 1PY 0.00432 0.00790 -0.00236 -0.01458 0.01716 20 1PZ -0.01001 -0.00428 -0.00870 0.00742 -0.00079 21 6 C 1S 0.23672 -0.19602 0.26917 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0.00104 -0.00138 -0.00128 42 1PX -0.03700 -0.05339 -0.00544 -0.00115 0.00214 43 1PY 0.00606 0.00698 0.00207 0.00255 -0.00074 44 1PZ -0.00473 -0.00860 0.00249 0.00181 0.00000 45 12 C 1S -0.01836 -0.02325 0.00300 0.00335 0.00166 46 1PX 0.01626 0.01849 0.01763 0.01797 -0.00144 47 1PY -0.00996 -0.02104 -0.00897 -0.00596 0.01553 48 1PZ -0.01373 -0.02582 -0.00280 -0.00452 0.00179 49 13 H 1S -0.01299 0.02201 0.00613 -0.00437 0.56836 50 14 H 1S 0.01697 -0.00625 -0.08662 -0.06739 -0.00017 51 15 H 1S 0.00092 -0.00188 -0.00772 -0.00608 -0.00159 52 16 H 1S 0.03860 -0.02385 0.04001 -0.02985 0.00906 53 17 H 1S -0.00179 0.00981 0.02136 0.02197 0.02861 54 18 H 1S -0.01265 -0.02225 0.00266 0.00294 0.00261 55 19 H 1S -0.00542 -0.00799 0.00199 0.00108 -0.00359 56 20 H 1S -0.00051 -0.00079 -0.00005 0.00014 0.00045 57 21 H 1S -0.00742 -0.01094 -0.00291 -0.00225 0.00098 58 22 H 1S -0.00685 -0.01492 -0.00589 -0.00748 0.00170 59 23 H 1S 0.03076 -0.01880 0.02855 0.08039 -0.00609 60 24 H 1S 0.00813 -0.00707 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.868293 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867448 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.877203 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.858280 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.868294 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877254 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.866779 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.858027 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.858027 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.866778 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.877254 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861823 Mulliken charges: 1 1 C -0.000870 2 C -0.196794 3 C -0.246928 4 C -0.249292 5 C -0.244564 6 C -0.269005 7 C -0.000871 8 C -0.196794 9 C -0.246928 10 C -0.249293 11 C -0.244564 12 C -0.269005 13 H 0.142560 14 H 0.138178 15 H 0.132553 16 H 0.122797 17 H 0.141720 18 H 0.142560 19 H 0.131707 20 H 0.132552 21 H 0.122797 22 H 0.141720 23 H 0.131706 24 H 0.122746 25 H 0.133221 26 H 0.141973 27 H 0.141973 28 H 0.133222 29 H 0.122746 30 H 0.138177 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000870 2 C -0.054234 3 C 0.022956 4 C 0.006006 5 C 0.011454 6 C 0.014688 7 C -0.000871 8 C -0.054234 9 C 0.022956 10 C 0.006004 11 C 0.011456 12 C 0.014689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= -0.4087 Tot= 0.4087 N-N= 4.026982914775D+02 E-N=-7.217167335375D+02 KE=-4.336073605095D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.083439 -1.146516 2 O -1.067466 -1.128857 3 O -0.984179 -1.035257 4 O -0.949587 -1.011863 5 O -0.946346 -1.008180 6 O -0.900643 -0.952465 7 O -0.796193 -0.843122 8 O -0.788653 -0.834372 9 O -0.777722 -0.825217 10 O -0.738690 -0.789135 11 O -0.650436 -0.703000 12 O -0.633872 -0.680302 13 O -0.615739 -0.642610 14 O -0.566885 -0.610145 15 O -0.553210 -0.606922 16 O -0.533636 -0.560661 17 O -0.532134 -0.564101 18 O -0.525893 -0.572693 19 O -0.508563 -0.525679 20 O -0.504336 -0.515773 21 O -0.484575 -0.516741 22 O -0.478958 -0.523751 23 O -0.472079 -0.506963 24 O -0.470225 -0.507513 25 O -0.467009 -0.505480 26 O -0.424254 -0.461942 27 O -0.418749 -0.474074 28 O -0.415898 -0.482540 29 O -0.410888 -0.458052 30 O -0.410694 -0.450243 31 O -0.389153 -0.425284 32 O -0.341302 -0.407869 33 O -0.333544 -0.403050 34 V 0.053011 -0.298180 35 V 0.057589 -0.294718 36 V 0.139697 -0.227555 37 V 0.153996 -0.213486 38 V 0.154131 -0.212770 39 V 0.156658 -0.212336 40 V 0.166865 -0.223521 41 V 0.170889 -0.216632 42 V 0.171614 -0.220989 43 V 0.177151 -0.232851 44 V 0.177152 -0.226126 45 V 0.185822 -0.224664 46 V 0.199504 -0.229313 47 V 0.209851 -0.257635 48 V 0.209973 -0.250141 49 V 0.213859 -0.262565 50 V 0.215013 -0.262717 51 V 0.222546 -0.259179 52 V 0.223737 -0.248556 53 V 0.224597 -0.248622 54 V 0.224925 -0.248080 55 V 0.226742 -0.218597 56 V 0.231989 -0.262344 57 V 0.238101 -0.245737 58 V 0.238335 -0.261822 59 V 0.240313 -0.266465 60 V 0.240377 -0.264182 61 V 0.242221 -0.268814 62 V 0.242935 -0.259112 63 V 0.244452 -0.259655 64 V 0.244503 -0.254415 65 V 0.248598 -0.245298 66 V 0.249124 -0.233574 Total kinetic energy from orbitals=-4.336073605095D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006041 0.000009521 -0.000003197 2 6 -0.000007863 -0.000006530 0.000009601 3 6 0.000004294 -0.000005345 -0.000002417 4 6 -0.000002112 0.000000757 -0.000003547 5 6 -0.000003566 0.000003256 0.000000703 6 6 0.000009683 -0.000002916 -0.000001005 7 6 -0.000005540 -0.000010042 -0.000003011 8 6 0.000007326 0.000007019 0.000010074 9 6 -0.000003828 0.000005953 -0.000002663 10 6 0.000001626 -0.000000376 -0.000003560 11 6 0.000003705 -0.000003382 0.000000726 12 6 -0.000009553 0.000003532 -0.000000671 13 1 0.000003931 -0.000000081 -0.000001356 14 1 -0.000000157 0.000000427 0.000002912 15 1 -0.000000274 -0.000000917 0.000000325 16 1 -0.000000265 0.000002393 0.000000417 17 1 -0.000003428 0.000004253 -0.000001641 18 1 -0.000004036 0.000000166 -0.000001839 19 1 -0.000000052 -0.000003495 0.000000344 20 1 0.000000304 0.000000794 0.000000545 21 1 0.000000154 -0.000002331 0.000000333 22 1 0.000003323 -0.000004616 -0.000001273 23 1 -0.000000048 0.000002874 -0.000000108 24 1 -0.000000132 0.000000312 -0.000000452 25 1 0.000000177 -0.000000848 -0.000000229 26 1 -0.000001998 -0.000002418 -0.000000292 27 1 0.000001725 0.000002275 -0.000000569 28 1 -0.000000214 0.000000849 -0.000000380 29 1 0.000000440 -0.000000344 -0.000000564 30 1 0.000000336 -0.000000739 0.000002795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010074 RMS 0.000003734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007920 RMS 0.000001805 Search for a local minimum. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00522 0.00522 0.00562 0.00562 0.00964 Eigenvalues --- 0.01219 0.01219 0.01308 0.01308 0.01761 Eigenvalues --- 0.01761 0.02942 0.02942 0.03022 0.03022 Eigenvalues --- 0.04111 0.04111 0.04174 0.04174 0.04854 Eigenvalues --- 0.04854 0.05230 0.05230 0.05735 0.05735 Eigenvalues --- 0.05899 0.05899 0.07444 0.07444 0.08013 Eigenvalues --- 0.08013 0.08041 0.08041 0.09414 0.09414 Eigenvalues --- 0.09448 0.09448 0.09475 0.09476 0.11819 Eigenvalues --- 0.11819 0.12197 0.12197 0.15997 0.15997 Eigenvalues --- 0.18666 0.18666 0.19119 0.19119 0.23150 Eigenvalues --- 0.23150 0.24993 0.24993 0.27987 0.27987 Eigenvalues --- 0.28080 0.28080 0.28255 0.28255 0.31174 Eigenvalues --- 0.31174 0.31888 0.31888 0.32526 0.32526 Eigenvalues --- 0.32622 0.32622 0.32766 0.32766 0.32800 Eigenvalues --- 0.32801 0.32894 0.32894 0.32924 0.32924 Eigenvalues --- 0.33141 0.33141 0.33163 0.33163 0.34001 Eigenvalues --- 0.34995 0.34995 0.54979 0.54979 RFO step: Lambda= 0.00000000D+00 EMin= 5.21664485D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005631 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 2.53296 0.00001 0.00000 0.00001 0.00001 2.53298 R2 2.84634 0.00000 0.00000 0.00000 0.00000 2.84635 R3 2.80628 0.00000 0.00000 -0.00001 -0.00001 2.80627 R4 2.83373 0.00000 0.00000 0.00000 0.00000 2.83373 R5 2.05682 0.00000 0.00000 0.00000 0.00000 2.05683 R6 2.90428 0.00000 0.00000 0.00002 0.00002 2.90430 R7 2.09891 0.00000 0.00000 0.00001 0.00001 2.09892 R8 2.09403 0.00000 0.00000 -0.00001 -0.00001 2.09402 R9 2.89936 0.00000 0.00000 0.00001 0.00001 2.89936 R10 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 R11 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 R12 2.90220 0.00000 0.00000 0.00001 0.00001 2.90221 R13 2.08805 0.00000 0.00000 0.00000 0.00000 2.08806 R14 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 R15 2.09464 0.00000 0.00000 0.00001 0.00001 2.09465 R16 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 R17 2.53296 0.00001 0.00000 0.00002 0.00002 2.53298 R18 2.84634 0.00000 0.00000 0.00000 0.00000 2.84635 R19 2.83373 0.00000 0.00000 0.00000 0.00000 2.83372 R20 2.05682 0.00000 0.00000 0.00000 0.00000 2.05683 R21 2.90428 0.00000 0.00000 0.00002 0.00002 2.90430 R22 2.09403 0.00000 0.00000 -0.00001 -0.00001 2.09402 R23 2.09891 0.00000 0.00000 0.00001 0.00001 2.09892 R24 2.89936 0.00000 0.00000 0.00001 0.00001 2.89936 R25 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 R26 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 R27 2.90220 0.00000 0.00000 0.00001 0.00001 2.90221 R28 2.08805 0.00000 0.00000 0.00000 0.00000 2.08806 R29 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 R30 2.09464 0.00000 0.00000 0.00001 0.00001 2.09465 R31 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A1 2.15039 0.00000 0.00000 0.00000 0.00000 2.15039 A2 2.12298 0.00000 0.00000 -0.00002 -0.00002 2.12296 A3 2.00959 0.00000 0.00000 0.00002 0.00002 2.00960 A4 2.15348 0.00000 0.00000 0.00000 0.00000 2.15348 A5 2.12034 0.00000 0.00000 -0.00002 -0.00002 2.12032 A6 2.00919 0.00000 0.00000 0.00003 0.00003 2.00922 A7 1.96632 0.00000 0.00000 0.00001 0.00001 1.96633 A8 1.89518 0.00000 0.00000 -0.00001 -0.00001 1.89517 A9 1.91877 0.00000 0.00000 0.00001 0.00001 1.91878 A10 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A11 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A12 1.84854 0.00000 0.00000 -0.00001 -0.00001 1.84853 A13 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A14 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A15 1.92175 0.00000 0.00000 0.00000 0.00000 1.92176 A16 1.91382 0.00000 0.00000 0.00001 0.00001 1.91383 A17 1.92494 0.00000 0.00000 0.00000 0.00000 1.92494 A18 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A19 1.93606 0.00000 0.00000 -0.00002 -0.00002 1.93605 A20 1.92502 0.00000 0.00000 0.00002 0.00002 1.92504 A21 1.91325 0.00000 0.00000 0.00000 0.00000 1.91325 A22 1.91990 0.00000 0.00000 0.00001 0.00001 1.91991 A23 1.91253 0.00000 0.00000 0.00000 0.00000 1.91252 A24 1.85537 0.00000 0.00000 0.00000 0.00000 1.85536 A25 1.96114 0.00000 0.00000 -0.00002 -0.00002 1.96112 A26 1.91973 0.00000 0.00000 0.00005 0.00005 1.91977 A27 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A28 1.91702 0.00000 0.00000 -0.00003 -0.00003 1.91699 A29 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92072 A30 1.84743 0.00000 0.00000 0.00002 0.00002 1.84744 A31 2.12298 0.00000 0.00000 -0.00002 -0.00002 2.12296 A32 2.00960 0.00000 0.00000 0.00001 0.00001 2.00961 A33 2.15037 0.00000 0.00000 0.00000 0.00000 2.15038 A34 2.15349 0.00000 0.00000 -0.00001 -0.00001 2.15349 A35 2.12034 0.00000 0.00000 -0.00002 -0.00002 2.12032 A36 2.00918 0.00001 0.00000 0.00003 0.00003 2.00921 A37 1.96634 0.00000 0.00000 0.00001 0.00001 1.96635 A38 1.91876 0.00000 0.00000 0.00001 0.00001 1.91877 A39 1.89518 0.00000 0.00000 -0.00001 -0.00001 1.89517 A40 1.91453 0.00000 0.00000 0.00000 0.00000 1.91453 A41 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A42 1.84854 0.00000 0.00000 -0.00001 -0.00001 1.84853 A43 1.93342 0.00000 0.00000 0.00000 0.00000 1.93342 A44 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A45 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A46 1.91382 0.00000 0.00000 0.00001 0.00001 1.91383 A47 1.92494 0.00000 0.00000 0.00000 0.00000 1.92494 A48 1.85554 0.00000 0.00000 0.00000 0.00000 1.85553 A49 1.93605 0.00000 0.00000 -0.00002 -0.00002 1.93604 A50 1.92502 0.00000 0.00000 0.00002 0.00002 1.92504 A51 1.91325 0.00000 0.00000 0.00000 0.00000 1.91325 A52 1.91991 0.00000 0.00000 0.00001 0.00001 1.91992 A53 1.91253 0.00000 0.00000 0.00000 0.00000 1.91252 A54 1.85537 0.00000 0.00000 0.00000 0.00000 1.85536 A55 1.96112 0.00000 0.00000 -0.00002 -0.00002 1.96110 A56 1.91974 0.00000 0.00000 0.00005 0.00005 1.91978 A57 1.89425 0.00000 0.00000 0.00000 0.00000 1.89424 A58 1.91703 0.00000 0.00000 -0.00003 -0.00003 1.91700 A59 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92072 A60 1.84743 0.00000 0.00000 0.00002 0.00002 1.84744 D1 -0.02812 0.00000 0.00000 -0.00001 -0.00001 -0.02813 D2 3.13441 0.00000 0.00000 -0.00007 -0.00007 3.13434 D3 3.13771 0.00000 0.00000 0.00004 0.00004 3.13775 D4 0.01705 0.00000 0.00000 -0.00001 -0.00001 0.01704 D5 0.28455 0.00000 0.00000 0.00010 0.00010 0.28465 D6 2.42599 0.00000 0.00000 0.00008 0.00008 2.42607 D7 -1.84359 0.00000 0.00000 0.00013 0.00013 -1.84346 D8 -2.87984 0.00000 0.00000 0.00005 0.00005 -2.87979 D9 -0.73840 0.00000 0.00000 0.00003 0.00003 -0.73836 D10 1.27521 0.00000 0.00000 0.00008 0.00008 1.27529 D11 -1.66007 0.00000 0.00000 -0.00004 -0.00004 -1.66011 D12 1.50392 0.00000 0.00000 0.00001 0.00001 1.50393 D13 1.50392 0.00000 0.00000 0.00001 0.00001 1.50393 D14 -1.61528 0.00000 0.00000 0.00006 0.00006 -1.61522 D15 0.27705 0.00000 0.00000 -0.00007 -0.00007 0.27699 D16 -1.85003 0.00000 0.00000 -0.00007 -0.00007 -1.85009 D17 2.41822 0.00000 0.00000 -0.00005 -0.00005 2.41816 D18 -2.88426 0.00000 0.00000 -0.00002 -0.00002 -2.88428 D19 1.27185 0.00000 0.00000 -0.00002 -0.00002 1.27183 D20 -0.74309 0.00000 0.00000 -0.00001 -0.00001 -0.74310 D21 -0.77151 0.00000 0.00000 0.00005 0.00005 -0.77146 D22 1.34251 0.00000 0.00000 0.00006 0.00006 1.34257 D23 -2.90550 0.00000 0.00000 0.00005 0.00005 -2.90544 D24 1.34335 0.00000 0.00000 0.00004 0.00004 1.34339 D25 -2.82581 0.00000 0.00000 0.00005 0.00005 -2.82576 D26 -0.79064 0.00000 0.00000 0.00005 0.00005 -0.79059 D27 -2.91504 0.00000 0.00000 0.00004 0.00004 -2.91501 D28 -0.80102 0.00000 0.00000 0.00004 0.00004 -0.80098 D29 1.23415 0.00000 0.00000 0.00004 0.00004 1.23419 D30 1.04060 0.00000 0.00000 0.00003 0.00003 1.04063 D31 -3.11096 0.00000 0.00000 0.00004 0.00004 -3.11092 D32 -1.07382 0.00000 0.00000 0.00004 0.00004 -1.07378 D33 -1.07282 0.00000 0.00000 0.00003 0.00003 -1.07279 D34 1.05881 0.00000 0.00000 0.00004 0.00004 1.05885 D35 3.09595 0.00000 0.00000 0.00005 0.00005 3.09599 D36 -3.11046 0.00000 0.00000 0.00003 0.00003 -3.11043 D37 -0.97883 0.00000 0.00000 0.00004 0.00004 -0.97879 D38 1.05831 0.00000 0.00000 0.00005 0.00005 1.05835 D39 -0.78003 0.00000 0.00000 -0.00010 -0.00010 -0.78013 D40 -2.92300 0.00000 0.00000 -0.00013 -0.00013 -2.92313 D41 1.33297 0.00000 0.00000 -0.00013 -0.00013 1.33285 D42 -2.91464 0.00000 0.00000 -0.00012 -0.00012 -2.91476 D43 1.22558 0.00000 0.00000 -0.00015 -0.00015 1.22543 D44 -0.80163 0.00000 0.00000 -0.00014 -0.00014 -0.80178 D45 1.33481 0.00000 0.00000 -0.00012 -0.00012 1.33469 D46 -0.80815 0.00000 0.00000 -0.00015 -0.00015 -0.80830 D47 -2.83537 0.00000 0.00000 -0.00014 -0.00014 -2.83551 D48 3.13770 0.00000 0.00000 0.00004 0.00004 3.13775 D49 0.01705 0.00000 0.00000 -0.00001 -0.00001 0.01704 D50 -0.02812 0.00000 0.00000 -0.00002 -0.00002 -0.02813 D51 3.13442 0.00000 0.00000 -0.00007 -0.00007 3.13435 D52 -2.87971 0.00000 0.00000 0.00002 0.00002 -2.87969 D53 -0.73826 0.00000 0.00000 0.00000 0.00000 -0.73826 D54 1.27535 0.00000 0.00000 0.00005 0.00005 1.27540 D55 0.28467 0.00000 0.00000 0.00008 0.00008 0.28474 D56 2.42611 0.00000 0.00000 0.00006 0.00006 2.42617 D57 -1.84346 0.00000 0.00000 0.00010 0.00010 -1.84335 D58 0.27693 0.00000 0.00000 -0.00004 -0.00004 0.27689 D59 2.41809 0.00000 0.00000 -0.00003 -0.00003 2.41806 D60 -1.85017 0.00000 0.00000 -0.00004 -0.00004 -1.85020 D61 -2.88439 0.00000 0.00000 0.00001 0.00001 -2.88438 D62 -0.74323 0.00000 0.00000 0.00002 0.00002 -0.74321 D63 1.27170 0.00000 0.00000 0.00001 0.00001 1.27171 D64 -0.77139 0.00000 0.00000 0.00003 0.00003 -0.77136 D65 1.34263 0.00000 0.00000 0.00004 0.00004 1.34267 D66 -2.90538 0.00000 0.00000 0.00003 0.00003 -2.90535 D67 -2.91492 0.00000 0.00000 0.00001 0.00001 -2.91491 D68 -0.80089 0.00000 0.00000 0.00002 0.00002 -0.80088 D69 1.23428 0.00000 0.00000 0.00001 0.00001 1.23429 D70 1.34347 0.00000 0.00000 0.00002 0.00002 1.34349 D71 -2.82569 0.00000 0.00000 0.00003 0.00003 -2.82566 D72 -0.79051 0.00000 0.00000 0.00002 0.00002 -0.79049 D73 1.04060 0.00000 0.00000 0.00003 0.00003 1.04063 D74 -3.11095 0.00000 0.00000 0.00004 0.00004 -3.11092 D75 -1.07381 0.00000 0.00000 0.00004 0.00004 -1.07377 D76 -1.07282 0.00000 0.00000 0.00003 0.00003 -1.07279 D77 1.05881 0.00000 0.00000 0.00004 0.00004 1.05885 D78 3.09595 0.00000 0.00000 0.00004 0.00004 3.09599 D79 -3.11046 0.00000 0.00000 0.00003 0.00003 -3.11043 D80 -0.97883 0.00000 0.00000 0.00004 0.00004 -0.97879 D81 1.05831 0.00000 0.00000 0.00004 0.00004 1.05835 D82 -0.78015 0.00000 0.00000 -0.00008 -0.00008 -0.78023 D83 -2.92312 0.00000 0.00000 -0.00010 -0.00010 -2.92322 D84 1.33284 0.00000 0.00000 -0.00010 -0.00010 1.33274 D85 -2.91475 0.00000 0.00000 -0.00010 -0.00010 -2.91485 D86 1.22546 0.00000 0.00000 -0.00012 -0.00012 1.22534 D87 -0.80176 0.00000 0.00000 -0.00012 -0.00012 -0.80188 D88 1.33469 0.00000 0.00000 -0.00009 -0.00009 1.33460 D89 -0.80828 0.00000 0.00000 -0.00012 -0.00012 -0.80840 D90 -2.83550 0.00000 0.00000 -0.00012 -0.00012 -2.83562 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000229 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-2.597408D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3404 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5062 -DE/DX = 0.0 ! ! R3 R(1,7) 1.485 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4995 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5369 -DE/DX = 0.0 ! ! R7 R(3,14) 1.1107 -DE/DX = 0.0 ! ! R8 R(3,23) 1.1081 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5343 -DE/DX = 0.0 ! ! R10 R(4,15) 1.107 -DE/DX = 0.0 ! ! R11 R(4,24) 1.1047 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5358 -DE/DX = 0.0 ! ! R13 R(5,16) 1.105 -DE/DX = 0.0 ! ! R14 R(5,25) 1.1072 -DE/DX = 0.0 ! ! R15 R(6,17) 1.1084 -DE/DX = 0.0 ! ! R16 R(6,26) 1.1098 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3404 -DE/DX = 0.0 ! ! R18 R(7,12) 1.5062 -DE/DX = 0.0 ! ! R19 R(8,9) 1.4995 -DE/DX = 0.0 ! ! R20 R(8,18) 1.0884 -DE/DX = 0.0 ! ! R21 R(9,10) 1.5369 -DE/DX = 0.0 ! ! R22 R(9,19) 1.1081 -DE/DX = 0.0 ! ! R23 R(9,30) 1.1107 -DE/DX = 0.0 ! ! R24 R(10,11) 1.5343 -DE/DX = 0.0 ! ! R25 R(10,20) 1.107 -DE/DX = 0.0 ! ! R26 R(10,29) 1.1047 -DE/DX = 0.0 ! ! R27 R(11,12) 1.5358 -DE/DX = 0.0 ! ! R28 R(11,21) 1.1049 -DE/DX = 0.0 ! ! R29 R(11,28) 1.1072 -DE/DX = 0.0 ! ! R30 R(12,22) 1.1084 -DE/DX = 0.0 ! ! R31 R(12,27) 1.1098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.2081 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6377 -DE/DX = 0.0 ! ! A3 A(6,1,7) 115.141 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.3853 -DE/DX = 0.0 ! ! A5 A(1,2,13) 121.4867 -DE/DX = 0.0 ! ! A6 A(3,2,13) 115.118 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.6618 -DE/DX = 0.0 ! ! A8 A(2,3,14) 108.5859 -DE/DX = 0.0 ! ! A9 A(2,3,23) 109.9373 -DE/DX = 0.0 ! ! A10 A(4,3,14) 109.8192 -DE/DX = 0.0 ! ! A11 A(4,3,23) 109.695 -DE/DX = 0.0 ! ! A12 A(14,3,23) 105.9134 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.7762 -DE/DX = 0.0 ! ! A14 A(3,4,15) 109.5952 -DE/DX = 0.0 ! ! A15 A(3,4,24) 110.1084 -DE/DX = 0.0 ! ! A16 A(5,4,15) 109.6539 -DE/DX = 0.0 ! ! A17 A(5,4,24) 110.2911 -DE/DX = 0.0 ! ! A18 A(15,4,24) 106.3145 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.9283 -DE/DX = 0.0 ! ! A20 A(4,5,16) 110.2954 -DE/DX = 0.0 ! ! A21 A(4,5,25) 109.621 -DE/DX = 0.0 ! ! A22 A(6,5,16) 110.0024 -DE/DX = 0.0 ! ! A23 A(6,5,25) 109.5797 -DE/DX = 0.0 ! ! A24 A(16,5,25) 106.3047 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.365 -DE/DX = 0.0 ! ! A26 A(1,6,17) 109.9922 -DE/DX = 0.0 ! ! A27 A(1,6,26) 108.5322 -DE/DX = 0.0 ! ! A28 A(5,6,17) 109.8371 -DE/DX = 0.0 ! ! A29 A(5,6,26) 110.05 -DE/DX = 0.0 ! ! A30 A(17,6,26) 105.8497 -DE/DX = 0.0 ! ! A31 A(1,7,8) 121.6379 -DE/DX = 0.0 ! ! A32 A(1,7,12) 115.1414 -DE/DX = 0.0 ! ! A33 A(8,7,12) 123.2074 -DE/DX = 0.0 ! ! A34 A(7,8,9) 123.386 -DE/DX = 0.0 ! ! A35 A(7,8,18) 121.4866 -DE/DX = 0.0 ! ! A36 A(9,8,18) 115.1175 -DE/DX = 0.0 ! ! A37 A(8,9,10) 112.6629 -DE/DX = 0.0 ! ! A38 A(8,9,19) 109.9367 -DE/DX = 0.0 ! ! A39 A(8,9,30) 108.5857 -DE/DX = 0.0 ! ! A40 A(10,9,19) 109.6944 -DE/DX = 0.0 ! ! A41 A(10,9,30) 109.8193 -DE/DX = 0.0 ! ! A42 A(19,9,30) 105.9134 -DE/DX = 0.0 ! ! A43 A(9,10,11) 110.7768 -DE/DX = 0.0 ! ! A44 A(9,10,20) 109.5951 -DE/DX = 0.0 ! ! A45 A(9,10,29) 110.1082 -DE/DX = 0.0 ! ! A46 A(11,10,20) 109.6537 -DE/DX = 0.0 ! ! A47 A(11,10,29) 110.291 -DE/DX = 0.0 ! ! A48 A(20,10,29) 106.3145 -DE/DX = 0.0 ! ! A49 A(10,11,12) 110.9277 -DE/DX = 0.0 ! ! A50 A(10,11,21) 110.2955 -DE/DX = 0.0 ! ! A51 A(10,11,28) 109.6211 -DE/DX = 0.0 ! ! A52 A(12,11,21) 110.0027 -DE/DX = 0.0 ! ! A53 A(12,11,28) 109.5798 -DE/DX = 0.0 ! ! A54 A(21,11,28) 106.3048 -DE/DX = 0.0 ! ! A55 A(7,12,11) 112.3638 -DE/DX = 0.0 ! ! A56 A(7,12,22) 109.9928 -DE/DX = 0.0 ! ! A57 A(7,12,27) 108.5323 -DE/DX = 0.0 ! ! A58 A(11,12,22) 109.8375 -DE/DX = 0.0 ! ! A59 A(11,12,27) 110.05 -DE/DX = 0.0 ! ! A60 A(22,12,27) 105.8498 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.6112 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 179.5884 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.7774 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) 0.977 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 16.3034 -DE/DX = 0.0 ! ! D6 D(2,1,6,17) 138.9989 -DE/DX = 0.0 ! ! D7 D(2,1,6,26) -105.6299 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -165.0025 -DE/DX = 0.0 ! ! D9 D(7,1,6,17) -42.307 -DE/DX = 0.0 ! ! D10 D(7,1,6,26) 73.0642 -DE/DX = 0.0 ! ! D11 D(2,1,7,8) -95.1148 -DE/DX = 0.0 ! ! D12 D(2,1,7,12) 86.168 -DE/DX = 0.0 ! ! D13 D(6,1,7,8) 86.1685 -DE/DX = 0.0 ! ! D14 D(6,1,7,12) -92.5486 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 15.8739 -DE/DX = 0.0 ! ! D16 D(1,2,3,14) -105.9988 -DE/DX = 0.0 ! ! D17 D(1,2,3,23) 138.5536 -DE/DX = 0.0 ! ! D18 D(13,2,3,4) -165.2559 -DE/DX = 0.0 ! ! D19 D(13,2,3,14) 72.8714 -DE/DX = 0.0 ! ! D20 D(13,2,3,23) -42.5762 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -44.2043 -DE/DX = 0.0 ! ! D22 D(2,3,4,15) 76.9204 -DE/DX = 0.0 ! ! D23 D(2,3,4,24) -166.4727 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 76.9681 -DE/DX = 0.0 ! ! D25 D(14,3,4,15) -161.9072 -DE/DX = 0.0 ! ! D26 D(14,3,4,24) -45.3003 -DE/DX = 0.0 ! ! D27 D(23,3,4,5) -167.0198 -DE/DX = 0.0 ! ! D28 D(23,3,4,15) -45.8951 -DE/DX = 0.0 ! ! D29 D(23,3,4,24) 70.7119 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 59.622 -DE/DX = 0.0 ! ! D31 D(3,4,5,16) -178.2447 -DE/DX = 0.0 ! ! D32 D(3,4,5,25) -61.5253 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -61.468 -DE/DX = 0.0 ! ! D34 D(15,4,5,16) 60.6653 -DE/DX = 0.0 ! ! D35 D(15,4,5,25) 177.3847 -DE/DX = 0.0 ! ! D36 D(24,4,5,6) -178.2162 -DE/DX = 0.0 ! ! D37 D(24,4,5,16) -56.0829 -DE/DX = 0.0 ! ! D38 D(24,4,5,25) 60.6365 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -44.6925 -DE/DX = 0.0 ! ! D40 D(4,5,6,17) -167.4755 -DE/DX = 0.0 ! ! D41 D(4,5,6,26) 76.3737 -DE/DX = 0.0 ! ! D42 D(16,5,6,1) -166.9964 -DE/DX = 0.0 ! ! D43 D(16,5,6,17) 70.2206 -DE/DX = 0.0 ! ! D44 D(16,5,6,26) -45.9302 -DE/DX = 0.0 ! ! D45 D(25,5,6,1) 76.4791 -DE/DX = 0.0 ! ! D46 D(25,5,6,17) -46.3038 -DE/DX = 0.0 ! ! D47 D(25,5,6,26) -162.4547 -DE/DX = 0.0 ! ! D48 D(1,7,8,9) 179.7771 -DE/DX = 0.0 ! ! D49 D(1,7,8,18) 0.9771 -DE/DX = 0.0 ! ! D50 D(12,7,8,9) -1.6109 -DE/DX = 0.0 ! ! D51 D(12,7,8,18) 179.5891 -DE/DX = 0.0 ! ! D52 D(1,7,12,11) -164.9951 -DE/DX = 0.0 ! ! D53 D(1,7,12,22) -42.2994 -DE/DX = 0.0 ! ! D54 D(1,7,12,27) 73.0723 -DE/DX = 0.0 ! ! D55 D(8,7,12,11) 16.3102 -DE/DX = 0.0 ! ! D56 D(8,7,12,22) 139.0059 -DE/DX = 0.0 ! ! D57 D(8,7,12,27) -105.6223 -DE/DX = 0.0 ! ! D58 D(7,8,9,10) 15.8667 -DE/DX = 0.0 ! ! D59 D(7,8,9,19) 138.5461 -DE/DX = 0.0 ! ! D60 D(7,8,9,30) -106.0067 -DE/DX = 0.0 ! ! D61 D(18,8,9,10) -165.2635 -DE/DX = 0.0 ! ! D62 D(18,8,9,19) -42.5842 -DE/DX = 0.0 ! ! D63 D(18,8,9,30) 72.8631 -DE/DX = 0.0 ! ! D64 D(8,9,10,11) -44.1976 -DE/DX = 0.0 ! ! D65 D(8,9,10,20) 76.9272 -DE/DX = 0.0 ! ! D66 D(8,9,10,29) -166.4661 -DE/DX = 0.0 ! ! D67 D(19,9,10,11) -167.0127 -DE/DX = 0.0 ! ! D68 D(19,9,10,20) -45.8879 -DE/DX = 0.0 ! ! D69 D(19,9,10,29) 70.7188 -DE/DX = 0.0 ! ! D70 D(30,9,10,11) 76.9754 -DE/DX = 0.0 ! ! D71 D(30,9,10,20) -161.8998 -DE/DX = 0.0 ! ! D72 D(30,9,10,29) -45.2932 -DE/DX = 0.0 ! ! D73 D(9,10,11,12) 59.6221 -DE/DX = 0.0 ! ! D74 D(9,10,11,21) -178.2446 -DE/DX = 0.0 ! ! D75 D(9,10,11,28) -61.525 -DE/DX = 0.0 ! ! D76 D(20,10,11,12) -61.4681 -DE/DX = 0.0 ! ! D77 D(20,10,11,21) 60.6653 -DE/DX = 0.0 ! ! D78 D(20,10,11,28) 177.3849 -DE/DX = 0.0 ! ! D79 D(29,10,11,12) -178.2162 -DE/DX = 0.0 ! ! D80 D(29,10,11,21) -56.0829 -DE/DX = 0.0 ! ! D81 D(29,10,11,28) 60.6367 -DE/DX = 0.0 ! ! D82 D(10,11,12,7) -44.6992 -DE/DX = 0.0 ! ! D83 D(10,11,12,22) -167.4825 -DE/DX = 0.0 ! ! D84 D(10,11,12,27) 76.3664 -DE/DX = 0.0 ! ! D85 D(21,11,12,7) -167.003 -DE/DX = 0.0 ! ! D86 D(21,11,12,22) 70.2137 -DE/DX = 0.0 ! ! D87 D(21,11,12,27) -45.9374 -DE/DX = 0.0 ! ! D88 D(28,11,12,7) 76.4722 -DE/DX = 0.0 ! ! D89 D(28,11,12,22) -46.311 -DE/DX = 0.0 ! ! D90 D(28,11,12,27) -162.4622 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742344 -0.015802 0.087619 2 6 0 -1.427322 -0.872745 0.857740 3 6 0 -2.925170 -0.935146 0.892217 4 6 0 -3.575451 -0.213877 -0.298958 5 6 0 -2.897548 1.139048 -0.552009 6 6 0 -1.403123 0.955715 -0.854837 7 6 0 0.742340 0.015843 0.087597 8 6 0 1.427345 0.872756 0.857727 9 6 0 2.925193 0.935160 0.892174 10 6 0 3.575482 0.213789 -0.298936 11 6 0 2.897493 -1.139094 -0.551980 12 6 0 1.403102 -0.955644 -0.854903 13 1 0 -0.920474 -1.567835 1.524539 14 1 0 -3.276522 -0.482767 1.843823 15 1 0 -3.495140 -0.845678 -1.204347 16 1 0 -3.391202 1.664413 -1.389393 17 1 0 -0.887530 1.935979 -0.811499 18 1 0 0.920518 1.567821 1.524570 19 1 0 3.258898 1.991555 0.916422 20 1 0 3.495273 0.845561 -1.204355 21 1 0 3.391157 -1.664527 -1.389315 22 1 0 0.887440 -1.935875 -0.811689 23 1 0 -3.258884 -1.991533 0.916573 24 1 0 -4.655388 -0.072614 -0.113905 25 1 0 -3.019142 1.787886 0.336925 26 1 0 -1.267641 0.587621 -1.893006 27 1 0 1.267720 -0.587447 -1.893048 28 1 0 3.018980 -1.787910 0.336985 29 1 0 4.655397 0.072451 -0.113814 30 1 0 3.276556 0.482879 1.843822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340385 0.000000 3 C 2.501460 1.499544 0.000000 4 C 2.866212 2.527156 1.536877 0.000000 5 C 2.527391 2.862912 2.527614 1.534273 0.000000 6 C 1.506220 2.505349 2.990682 2.529023 1.535781 7 C 1.485021 2.467821 3.873296 4.341142 3.862573 8 C 2.467823 3.346027 4.713182 5.248491 4.556640 9 C 3.873302 4.713183 6.142051 6.708014 6.002628 10 C 4.341170 5.248476 6.708008 7.163710 6.543720 11 C 3.862549 4.556564 6.002558 6.543627 6.226751 12 C 2.524795 3.309278 4.667632 5.064117 4.793232 13 H 2.122564 1.088424 2.195207 3.493887 3.943106 14 H 3.118392 2.131662 1.110698 2.180177 2.917862 15 H 3.152103 2.920412 2.174500 1.106956 2.172970 16 H 3.467151 3.917091 3.490077 2.179672 1.104950 17 H 2.153820 3.311595 3.911264 3.479870 2.177753 18 H 2.708837 3.451576 4.631850 5.168505 4.367340 19 H 4.552618 5.492569 6.841700 7.283502 6.386304 20 H 4.513152 5.606849 6.984885 7.206753 6.432717 21 H 4.688865 5.375306 6.755248 7.199090 6.936060 22 H 2.674253 3.045548 4.294269 4.810984 4.883515 23 H 3.305095 2.147037 1.108112 2.176647 3.476756 24 H 3.918642 3.464782 2.179426 1.104746 2.179464 25 H 2.915348 3.143898 2.780662 2.172759 1.107240 26 H 2.136102 3.118456 3.581018 2.917083 2.181500 27 H 2.879267 3.861539 5.045684 5.112434 4.704108 28 H 4.165346 4.569279 6.030623 6.809444 6.660533 29 H 5.402219 6.231916 7.713128 8.237908 7.640460 30 H 4.414124 4.993650 6.432554 7.212973 6.655083 6 7 8 9 10 6 C 0.000000 7 C 2.524788 0.000000 8 C 3.309276 1.340385 0.000000 9 C 4.667632 2.501467 1.499543 0.000000 10 C 5.064187 2.866232 2.527172 1.536878 0.000000 11 C 4.793250 2.527375 2.862892 2.527623 1.534273 12 C 3.395319 1.506220 2.505341 2.990682 2.529013 13 H 3.501812 2.708835 3.451576 4.631849 5.168449 14 H 3.586310 4.414090 4.993615 6.432528 7.212944 15 H 2.782752 4.513045 5.606784 6.984802 7.206659 16 H 2.177260 4.688865 5.375376 6.755309 7.199173 17 H 1.108437 2.674280 3.045555 4.294298 4.811147 18 H 3.381650 2.122563 1.088425 2.195201 3.493911 19 H 5.093600 3.305065 2.147031 1.108114 2.176642 20 H 4.912085 3.152176 2.920488 2.174501 1.106957 21 H 5.489668 3.467152 3.917086 3.490084 2.179673 22 H 3.689151 2.153827 3.311624 3.911321 3.479877 23 H 3.907430 4.552642 5.492573 6.841706 7.283506 24 H 3.490511 5.402212 6.231969 7.713171 8.237930 25 H 2.173551 4.165459 4.569458 6.030801 6.809638 26 H 1.109794 2.879191 3.861448 5.045579 5.112402 27 H 3.254633 2.136103 3.118403 3.580923 2.917008 28 H 5.338812 2.915272 3.143822 2.780673 2.172761 29 H 6.167247 3.918646 3.464780 2.179423 1.104746 30 H 5.422705 3.118445 2.131659 1.110697 2.180178 11 12 13 14 15 11 C 0.000000 12 C 1.535780 0.000000 13 H 4.367221 3.381646 0.000000 14 H 6.655006 5.422694 2.613480 0.000000 15 H 6.432529 4.911922 3.820633 3.077473 0.000000 16 H 6.936036 5.489602 5.004291 3.882939 2.519048 17 H 4.883628 3.689222 4.211279 4.313740 3.832959 18 H 3.943080 3.501807 3.636150 4.682091 5.724509 19 H 3.476749 3.907372 5.523243 7.049401 7.626571 20 H 2.172968 2.782739 5.724523 7.544074 7.192090 21 H 1.104950 2.177263 5.204811 7.503844 6.937277 22 H 2.177756 1.108435 2.976906 5.147994 4.533180 23 H 6.386257 5.093654 2.453019 1.771011 2.422210 24 H 7.640373 6.167181 4.343935 2.429444 1.769991 25 H 6.660626 5.338881 4.132275 2.737307 3.088325 26 H 4.704066 3.254565 4.055383 4.375526 2.736850 27 H 2.181499 1.109794 4.174836 5.884326 4.819318 28 H 1.107240 2.173551 4.120439 6.603583 6.759975 29 H 2.179463 3.490504 6.038632 8.188770 8.274266 30 H 2.917936 3.586404 4.682140 6.623844 7.544022 16 17 18 19 20 16 H 0.000000 17 H 2.583812 0.000000 18 H 5.204944 2.976877 0.000000 19 H 7.046108 4.492401 2.453042 0.000000 20 H 6.937456 4.533465 3.820740 2.422162 0.000000 21 H 7.555279 5.621804 5.004284 4.324448 2.519046 22 H 5.621618 4.259316 4.211305 4.902539 3.832932 23 H 4.324457 4.902540 5.523229 7.638486 7.626669 24 H 2.498459 4.326412 6.038738 8.243682 8.274382 25 H 1.770268 2.425815 4.120661 6.308017 6.760261 26 H 2.433643 1.769805 4.174764 5.509398 4.819349 27 H 5.199048 3.490348 4.055347 4.302228 2.736750 28 H 7.482603 5.517897 4.132170 3.831144 3.088325 29 H 8.301157 5.889273 4.343933 2.587384 1.769991 30 H 7.503912 5.147994 2.613415 1.771013 3.077460 21 22 23 24 25 21 H 0.000000 22 H 2.583773 0.000000 23 H 7.046070 4.492437 0.000000 24 H 8.301069 5.889107 2.587346 0.000000 25 H 7.482713 5.517888 3.831119 2.518335 0.000000 26 H 5.199065 3.490222 4.302420 3.883032 3.079121 27 H 2.433687 1.769805 5.509589 6.205934 5.384438 28 H 1.770269 2.425862 6.307849 7.876641 7.017495 29 H 2.498459 4.326419 8.243638 9.311915 7.876829 30 H 3.882996 4.313929 7.049431 8.188834 6.603756 26 27 28 29 30 26 H 0.000000 27 H 2.794430 0.000000 28 H 5.384341 3.079135 0.000000 29 H 6.205909 3.882975 2.518337 0.000000 30 H 5.884266 4.375525 2.737405 2.429402 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 -0.742344 -0.015802 0.087619 2 6 0 -1.427322 -0.872745 0.857740 3 6 0 -2.925170 -0.935146 0.892217 4 6 0 -3.575451 -0.213877 -0.298958 5 6 0 -2.897548 1.139048 -0.552009 6 6 0 -1.403123 0.955715 -0.854837 7 6 0 0.742340 0.015843 0.087597 8 6 0 1.427345 0.872756 0.857727 9 6 0 2.925193 0.935160 0.892174 10 6 0 3.575482 0.213789 -0.298936 11 6 0 2.897493 -1.139094 -0.551980 12 6 0 1.403102 -0.955644 -0.854903 13 1 0 -0.920474 -1.567835 1.524539 14 1 0 -3.276522 -0.482767 1.843823 15 1 0 -3.495140 -0.845678 -1.204347 16 1 0 -3.391202 1.664413 -1.389393 17 1 0 -0.887530 1.935979 -0.811499 18 1 0 0.920518 1.567821 1.524570 19 1 0 3.258898 1.991555 0.916422 20 1 0 3.495273 0.845561 -1.204355 21 1 0 3.391157 -1.664527 -1.389315 22 1 0 0.887440 -1.935875 -0.811689 23 1 0 -3.258884 -1.991533 0.916573 24 1 0 -4.655388 -0.072614 -0.113905 25 1 0 -3.019142 1.787886 0.336925 26 1 0 -1.267641 0.587621 -1.893006 27 1 0 1.267720 -0.587447 -1.893048 28 1 0 3.018980 -1.787910 0.336985 29 1 0 4.655397 0.072451 -0.113814 30 1 0 3.276556 0.482879 1.843822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2831049 0.4700052 0.4548610 1|1| IMPERIAL COLLEGE-DESKTOP-GQF47D5|FOpt|RPM6|ZDO|C12H18|BHTTH|22-Ma r-2018|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultra fine pop=full||Title Card Required||0,1|C,-0.742344,-0.015802,0.087619 |C,-1.427322,-0.872745,0.85774|C,-2.92517,-0.935146,0.892217|C,-3.5754 51,-0.213877,-0.298958|C,-2.897548,1.139048,-0.552009|C,-1.403123,0.95 5715,-0.854837|C,0.74234,0.015843,0.087597|C,1.427345,0.872756,0.85772 7|C,2.925193,0.93516,0.892174|C,3.575482,0.213789,-0.298936|C,2.897493 ,-1.139094,-0.55198|C,1.403102,-0.955644,-0.854903|H,-0.920474,-1.5678 35,1.524539|H,-3.276522,-0.482767,1.843823|H,-3.49514,-0.845678,-1.204 347|H,-3.391202,1.664413,-1.389393|H,-0.88753,1.935979,-0.811499|H,0.9 20518,1.567821,1.52457|H,3.258898,1.991555,0.916422|H,3.495273,0.84556 1,-1.204355|H,3.391157,-1.664527,-1.389315|H,0.88744,-1.935875,-0.8116 89|H,-3.258884,-1.991533,0.916573|H,-4.655388,-0.072614,-0.113905|H,-3 .019142,1.787886,0.336925|H,-1.267641,0.587621,-1.893006|H,1.26772,-0. 587447,-1.893048|H,3.01898,-1.78791,0.336985|H,4.655397,0.072451,-0.11 3814|H,3.276556,0.482879,1.843822||Version=EM64W-G09RevD.01|State=1-A| HF=-0.0153936|RMSD=3.910e-009|RMSF=3.734e-006|Dipole=0.0000096,0.00002 18,-0.1607901|PG=C01 [X(C12H18)]||@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 19:56:36 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene SM PM6 Opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.742344,-0.015802,0.087619 C,0,-1.427322,-0.872745,0.85774 C,0,-2.92517,-0.935146,0.892217 C,0,-3.575451,-0.213877,-0.298958 C,0,-2.897548,1.139048,-0.552009 C,0,-1.403123,0.955715,-0.854837 C,0,0.74234,0.015843,0.087597 C,0,1.427345,0.872756,0.857727 C,0,2.925193,0.93516,0.892174 C,0,3.575482,0.213789,-0.298936 C,0,2.897493,-1.139094,-0.55198 C,0,1.403102,-0.955644,-0.854903 H,0,-0.920474,-1.567835,1.524539 H,0,-3.276522,-0.482767,1.843823 H,0,-3.49514,-0.845678,-1.204347 H,0,-3.391202,1.664413,-1.389393 H,0,-0.88753,1.935979,-0.811499 H,0,0.920518,1.567821,1.52457 H,0,3.258898,1.991555,0.916422 H,0,3.495273,0.845561,-1.204355 H,0,3.391157,-1.664527,-1.389315 H,0,0.88744,-1.935875,-0.811689 H,0,-3.258884,-1.991533,0.916573 H,0,-4.655388,-0.072614,-0.113905 H,0,-3.019142,1.787886,0.336925 H,0,-1.267641,0.587621,-1.893006 H,0,1.26772,-0.587447,-1.893048 H,0,3.01898,-1.78791,0.336985 H,0,4.655397,0.072451,-0.113814 H,0,3.276556,0.482879,1.843822 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3404 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5062 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.485 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4995 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5369 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.1107 calculate D2E/DX2 analytically ! ! R8 R(3,23) 1.1081 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5343 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.107 calculate D2E/DX2 analytically ! ! R11 R(4,24) 1.1047 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5358 calculate D2E/DX2 analytically ! ! R13 R(5,16) 1.105 calculate D2E/DX2 analytically ! ! R14 R(5,25) 1.1072 calculate D2E/DX2 analytically ! ! R15 R(6,17) 1.1084 calculate D2E/DX2 analytically ! ! R16 R(6,26) 1.1098 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.3404 calculate D2E/DX2 analytically ! ! R18 R(7,12) 1.5062 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.4995 calculate D2E/DX2 analytically ! ! R20 R(8,18) 1.0884 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.5369 calculate D2E/DX2 analytically ! ! R22 R(9,19) 1.1081 calculate D2E/DX2 analytically ! ! R23 R(9,30) 1.1107 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.5343 calculate D2E/DX2 analytically ! ! R25 R(10,20) 1.107 calculate D2E/DX2 analytically ! ! R26 R(10,29) 1.1047 calculate D2E/DX2 analytically ! ! R27 R(11,12) 1.5358 calculate D2E/DX2 analytically ! ! R28 R(11,21) 1.1049 calculate D2E/DX2 analytically ! ! R29 R(11,28) 1.1072 calculate D2E/DX2 analytically ! ! R30 R(12,22) 1.1084 calculate D2E/DX2 analytically ! ! R31 R(12,27) 1.1098 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.2081 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6377 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.141 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.3853 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 121.4867 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 115.118 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 112.6618 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 108.5859 calculate D2E/DX2 analytically ! ! A9 A(2,3,23) 109.9373 calculate D2E/DX2 analytically ! ! A10 A(4,3,14) 109.8192 calculate D2E/DX2 analytically ! ! A11 A(4,3,23) 109.695 calculate D2E/DX2 analytically ! ! A12 A(14,3,23) 105.9134 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 110.7762 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 109.5952 calculate D2E/DX2 analytically ! ! A15 A(3,4,24) 110.1084 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 109.6539 calculate D2E/DX2 analytically ! ! A17 A(5,4,24) 110.2911 calculate D2E/DX2 analytically ! ! A18 A(15,4,24) 106.3145 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 110.9283 calculate D2E/DX2 analytically ! ! A20 A(4,5,16) 110.2954 calculate D2E/DX2 analytically ! ! A21 A(4,5,25) 109.621 calculate D2E/DX2 analytically ! ! A22 A(6,5,16) 110.0024 calculate D2E/DX2 analytically ! ! A23 A(6,5,25) 109.5797 calculate D2E/DX2 analytically ! ! A24 A(16,5,25) 106.3047 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.365 calculate D2E/DX2 analytically ! ! A26 A(1,6,17) 109.9922 calculate D2E/DX2 analytically ! ! A27 A(1,6,26) 108.5322 calculate D2E/DX2 analytically ! ! A28 A(5,6,17) 109.8371 calculate D2E/DX2 analytically ! ! A29 A(5,6,26) 110.05 calculate D2E/DX2 analytically ! ! A30 A(17,6,26) 105.8497 calculate D2E/DX2 analytically ! ! A31 A(1,7,8) 121.6379 calculate D2E/DX2 analytically ! ! A32 A(1,7,12) 115.1414 calculate D2E/DX2 analytically ! ! A33 A(8,7,12) 123.2074 calculate D2E/DX2 analytically ! ! A34 A(7,8,9) 123.386 calculate D2E/DX2 analytically ! ! A35 A(7,8,18) 121.4866 calculate D2E/DX2 analytically ! ! A36 A(9,8,18) 115.1175 calculate D2E/DX2 analytically ! ! A37 A(8,9,10) 112.6629 calculate D2E/DX2 analytically ! ! A38 A(8,9,19) 109.9367 calculate D2E/DX2 analytically ! ! A39 A(8,9,30) 108.5857 calculate D2E/DX2 analytically ! ! A40 A(10,9,19) 109.6944 calculate D2E/DX2 analytically ! ! A41 A(10,9,30) 109.8193 calculate D2E/DX2 analytically ! ! A42 A(19,9,30) 105.9134 calculate D2E/DX2 analytically ! ! A43 A(9,10,11) 110.7768 calculate D2E/DX2 analytically ! ! A44 A(9,10,20) 109.5951 calculate D2E/DX2 analytically ! ! A45 A(9,10,29) 110.1082 calculate D2E/DX2 analytically ! ! A46 A(11,10,20) 109.6537 calculate D2E/DX2 analytically ! ! A47 A(11,10,29) 110.291 calculate D2E/DX2 analytically ! ! A48 A(20,10,29) 106.3145 calculate D2E/DX2 analytically ! ! A49 A(10,11,12) 110.9277 calculate D2E/DX2 analytically ! ! A50 A(10,11,21) 110.2955 calculate D2E/DX2 analytically ! ! A51 A(10,11,28) 109.6211 calculate D2E/DX2 analytically ! ! A52 A(12,11,21) 110.0027 calculate D2E/DX2 analytically ! ! A53 A(12,11,28) 109.5798 calculate D2E/DX2 analytically ! ! A54 A(21,11,28) 106.3048 calculate D2E/DX2 analytically ! ! A55 A(7,12,11) 112.3638 calculate D2E/DX2 analytically ! ! A56 A(7,12,22) 109.9928 calculate D2E/DX2 analytically ! ! A57 A(7,12,27) 108.5323 calculate D2E/DX2 analytically ! ! A58 A(11,12,22) 109.8375 calculate D2E/DX2 analytically ! ! A59 A(11,12,27) 110.05 calculate D2E/DX2 analytically ! ! A60 A(22,12,27) 105.8498 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.6112 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 179.5884 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.7774 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,13) 0.977 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 16.3034 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,17) 138.9989 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,26) -105.6299 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -165.0025 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,17) -42.307 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,26) 73.0642 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,8) -95.1148 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,12) 86.168 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,8) 86.1685 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,12) -92.5486 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 15.8739 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,14) -105.9988 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,23) 138.5536 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,4) -165.2559 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,14) 72.8714 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,23) -42.5762 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -44.2043 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,15) 76.9204 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,24) -166.4727 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,5) 76.9681 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,15) -161.9072 calculate D2E/DX2 analytically ! ! D26 D(14,3,4,24) -45.3003 calculate D2E/DX2 analytically ! ! D27 D(23,3,4,5) -167.0198 calculate D2E/DX2 analytically ! ! D28 D(23,3,4,15) -45.8951 calculate D2E/DX2 analytically ! ! D29 D(23,3,4,24) 70.7119 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) 59.622 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,16) -178.2447 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,25) -61.5253 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -61.468 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,16) 60.6653 calculate D2E/DX2 analytically ! ! D35 D(15,4,5,25) 177.3847 calculate D2E/DX2 analytically ! ! D36 D(24,4,5,6) -178.2162 calculate D2E/DX2 analytically ! ! D37 D(24,4,5,16) -56.0829 calculate D2E/DX2 analytically ! ! D38 D(24,4,5,25) 60.6365 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -44.6925 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,17) -167.4755 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,26) 76.3737 calculate D2E/DX2 analytically ! ! D42 D(16,5,6,1) -166.9964 calculate D2E/DX2 analytically ! ! D43 D(16,5,6,17) 70.2206 calculate D2E/DX2 analytically ! ! D44 D(16,5,6,26) -45.9302 calculate D2E/DX2 analytically ! ! D45 D(25,5,6,1) 76.4791 calculate D2E/DX2 analytically ! ! D46 D(25,5,6,17) -46.3038 calculate D2E/DX2 analytically ! ! D47 D(25,5,6,26) -162.4547 calculate D2E/DX2 analytically ! ! D48 D(1,7,8,9) 179.7771 calculate D2E/DX2 analytically ! ! D49 D(1,7,8,18) 0.9771 calculate D2E/DX2 analytically ! ! D50 D(12,7,8,9) -1.6109 calculate D2E/DX2 analytically ! ! D51 D(12,7,8,18) 179.5891 calculate D2E/DX2 analytically ! ! D52 D(1,7,12,11) -164.9951 calculate D2E/DX2 analytically ! ! D53 D(1,7,12,22) -42.2994 calculate D2E/DX2 analytically ! ! D54 D(1,7,12,27) 73.0723 calculate D2E/DX2 analytically ! ! D55 D(8,7,12,11) 16.3102 calculate D2E/DX2 analytically ! ! D56 D(8,7,12,22) 139.0059 calculate D2E/DX2 analytically ! ! D57 D(8,7,12,27) -105.6223 calculate D2E/DX2 analytically ! ! D58 D(7,8,9,10) 15.8667 calculate D2E/DX2 analytically ! ! D59 D(7,8,9,19) 138.5461 calculate D2E/DX2 analytically ! ! D60 D(7,8,9,30) -106.0067 calculate D2E/DX2 analytically ! ! D61 D(18,8,9,10) -165.2635 calculate D2E/DX2 analytically ! ! D62 D(18,8,9,19) -42.5842 calculate D2E/DX2 analytically ! ! D63 D(18,8,9,30) 72.8631 calculate D2E/DX2 analytically ! ! D64 D(8,9,10,11) -44.1976 calculate D2E/DX2 analytically ! ! D65 D(8,9,10,20) 76.9272 calculate D2E/DX2 analytically ! ! D66 D(8,9,10,29) -166.4661 calculate D2E/DX2 analytically ! ! D67 D(19,9,10,11) -167.0127 calculate D2E/DX2 analytically ! ! D68 D(19,9,10,20) -45.8879 calculate D2E/DX2 analytically ! ! D69 D(19,9,10,29) 70.7188 calculate D2E/DX2 analytically ! ! D70 D(30,9,10,11) 76.9754 calculate D2E/DX2 analytically ! ! D71 D(30,9,10,20) -161.8998 calculate D2E/DX2 analytically ! ! D72 D(30,9,10,29) -45.2932 calculate D2E/DX2 analytically ! ! D73 D(9,10,11,12) 59.6221 calculate D2E/DX2 analytically ! ! D74 D(9,10,11,21) -178.2446 calculate D2E/DX2 analytically ! ! D75 D(9,10,11,28) -61.525 calculate D2E/DX2 analytically ! ! D76 D(20,10,11,12) -61.4681 calculate D2E/DX2 analytically ! ! D77 D(20,10,11,21) 60.6653 calculate D2E/DX2 analytically ! ! D78 D(20,10,11,28) 177.3849 calculate D2E/DX2 analytically ! ! D79 D(29,10,11,12) -178.2162 calculate D2E/DX2 analytically ! ! D80 D(29,10,11,21) -56.0829 calculate D2E/DX2 analytically ! ! D81 D(29,10,11,28) 60.6367 calculate D2E/DX2 analytically ! ! D82 D(10,11,12,7) -44.6992 calculate D2E/DX2 analytically ! ! D83 D(10,11,12,22) -167.4825 calculate D2E/DX2 analytically ! ! D84 D(10,11,12,27) 76.3664 calculate D2E/DX2 analytically ! ! D85 D(21,11,12,7) -167.003 calculate D2E/DX2 analytically ! ! D86 D(21,11,12,22) 70.2137 calculate D2E/DX2 analytically ! ! D87 D(21,11,12,27) -45.9374 calculate D2E/DX2 analytically ! ! D88 D(28,11,12,7) 76.4722 calculate D2E/DX2 analytically ! ! D89 D(28,11,12,22) -46.311 calculate D2E/DX2 analytically ! ! D90 D(28,11,12,27) -162.4622 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742344 -0.015802 0.087619 2 6 0 -1.427322 -0.872745 0.857740 3 6 0 -2.925170 -0.935146 0.892217 4 6 0 -3.575451 -0.213877 -0.298958 5 6 0 -2.897548 1.139048 -0.552009 6 6 0 -1.403123 0.955715 -0.854837 7 6 0 0.742340 0.015843 0.087597 8 6 0 1.427345 0.872756 0.857727 9 6 0 2.925193 0.935160 0.892174 10 6 0 3.575482 0.213789 -0.298936 11 6 0 2.897493 -1.139094 -0.551980 12 6 0 1.403102 -0.955644 -0.854903 13 1 0 -0.920474 -1.567835 1.524539 14 1 0 -3.276522 -0.482767 1.843823 15 1 0 -3.495140 -0.845678 -1.204347 16 1 0 -3.391202 1.664413 -1.389393 17 1 0 -0.887530 1.935979 -0.811499 18 1 0 0.920518 1.567821 1.524570 19 1 0 3.258898 1.991555 0.916422 20 1 0 3.495273 0.845561 -1.204355 21 1 0 3.391157 -1.664527 -1.389315 22 1 0 0.887440 -1.935875 -0.811689 23 1 0 -3.258884 -1.991533 0.916573 24 1 0 -4.655388 -0.072614 -0.113905 25 1 0 -3.019142 1.787886 0.336925 26 1 0 -1.267641 0.587621 -1.893006 27 1 0 1.267720 -0.587447 -1.893048 28 1 0 3.018980 -1.787910 0.336985 29 1 0 4.655397 0.072451 -0.113814 30 1 0 3.276556 0.482879 1.843822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340385 0.000000 3 C 2.501460 1.499544 0.000000 4 C 2.866212 2.527156 1.536877 0.000000 5 C 2.527391 2.862912 2.527614 1.534273 0.000000 6 C 1.506220 2.505349 2.990682 2.529023 1.535781 7 C 1.485021 2.467821 3.873296 4.341142 3.862573 8 C 2.467823 3.346027 4.713182 5.248491 4.556640 9 C 3.873302 4.713183 6.142051 6.708014 6.002628 10 C 4.341170 5.248476 6.708008 7.163710 6.543720 11 C 3.862549 4.556564 6.002558 6.543627 6.226751 12 C 2.524795 3.309278 4.667632 5.064117 4.793232 13 H 2.122564 1.088424 2.195207 3.493887 3.943106 14 H 3.118392 2.131662 1.110698 2.180177 2.917862 15 H 3.152103 2.920412 2.174500 1.106956 2.172970 16 H 3.467151 3.917091 3.490077 2.179672 1.104950 17 H 2.153820 3.311595 3.911264 3.479870 2.177753 18 H 2.708837 3.451576 4.631850 5.168505 4.367340 19 H 4.552618 5.492569 6.841700 7.283502 6.386304 20 H 4.513152 5.606849 6.984885 7.206753 6.432717 21 H 4.688865 5.375306 6.755248 7.199090 6.936060 22 H 2.674253 3.045548 4.294269 4.810984 4.883515 23 H 3.305095 2.147037 1.108112 2.176647 3.476756 24 H 3.918642 3.464782 2.179426 1.104746 2.179464 25 H 2.915348 3.143898 2.780662 2.172759 1.107240 26 H 2.136102 3.118456 3.581018 2.917083 2.181500 27 H 2.879267 3.861539 5.045684 5.112434 4.704108 28 H 4.165346 4.569279 6.030623 6.809444 6.660533 29 H 5.402219 6.231916 7.713128 8.237908 7.640460 30 H 4.414124 4.993650 6.432554 7.212973 6.655083 6 7 8 9 10 6 C 0.000000 7 C 2.524788 0.000000 8 C 3.309276 1.340385 0.000000 9 C 4.667632 2.501467 1.499543 0.000000 10 C 5.064187 2.866232 2.527172 1.536878 0.000000 11 C 4.793250 2.527375 2.862892 2.527623 1.534273 12 C 3.395319 1.506220 2.505341 2.990682 2.529013 13 H 3.501812 2.708835 3.451576 4.631849 5.168449 14 H 3.586310 4.414090 4.993615 6.432528 7.212944 15 H 2.782752 4.513045 5.606784 6.984802 7.206659 16 H 2.177260 4.688865 5.375376 6.755309 7.199173 17 H 1.108437 2.674280 3.045555 4.294298 4.811147 18 H 3.381650 2.122563 1.088425 2.195201 3.493911 19 H 5.093600 3.305065 2.147031 1.108114 2.176642 20 H 4.912085 3.152176 2.920488 2.174501 1.106957 21 H 5.489668 3.467152 3.917086 3.490084 2.179673 22 H 3.689151 2.153827 3.311624 3.911321 3.479877 23 H 3.907430 4.552642 5.492573 6.841706 7.283506 24 H 3.490511 5.402212 6.231969 7.713171 8.237930 25 H 2.173551 4.165459 4.569458 6.030801 6.809638 26 H 1.109794 2.879191 3.861448 5.045579 5.112402 27 H 3.254633 2.136103 3.118403 3.580923 2.917008 28 H 5.338812 2.915272 3.143822 2.780673 2.172761 29 H 6.167247 3.918646 3.464780 2.179423 1.104746 30 H 5.422705 3.118445 2.131659 1.110697 2.180178 11 12 13 14 15 11 C 0.000000 12 C 1.535780 0.000000 13 H 4.367221 3.381646 0.000000 14 H 6.655006 5.422694 2.613480 0.000000 15 H 6.432529 4.911922 3.820633 3.077473 0.000000 16 H 6.936036 5.489602 5.004291 3.882939 2.519048 17 H 4.883628 3.689222 4.211279 4.313740 3.832959 18 H 3.943080 3.501807 3.636150 4.682091 5.724509 19 H 3.476749 3.907372 5.523243 7.049401 7.626571 20 H 2.172968 2.782739 5.724523 7.544074 7.192090 21 H 1.104950 2.177263 5.204811 7.503844 6.937277 22 H 2.177756 1.108435 2.976906 5.147994 4.533180 23 H 6.386257 5.093654 2.453019 1.771011 2.422210 24 H 7.640373 6.167181 4.343935 2.429444 1.769991 25 H 6.660626 5.338881 4.132275 2.737307 3.088325 26 H 4.704066 3.254565 4.055383 4.375526 2.736850 27 H 2.181499 1.109794 4.174836 5.884326 4.819318 28 H 1.107240 2.173551 4.120439 6.603583 6.759975 29 H 2.179463 3.490504 6.038632 8.188770 8.274266 30 H 2.917936 3.586404 4.682140 6.623844 7.544022 16 17 18 19 20 16 H 0.000000 17 H 2.583812 0.000000 18 H 5.204944 2.976877 0.000000 19 H 7.046108 4.492401 2.453042 0.000000 20 H 6.937456 4.533465 3.820740 2.422162 0.000000 21 H 7.555279 5.621804 5.004284 4.324448 2.519046 22 H 5.621618 4.259316 4.211305 4.902539 3.832932 23 H 4.324457 4.902540 5.523229 7.638486 7.626669 24 H 2.498459 4.326412 6.038738 8.243682 8.274382 25 H 1.770268 2.425815 4.120661 6.308017 6.760261 26 H 2.433643 1.769805 4.174764 5.509398 4.819349 27 H 5.199048 3.490348 4.055347 4.302228 2.736750 28 H 7.482603 5.517897 4.132170 3.831144 3.088325 29 H 8.301157 5.889273 4.343933 2.587384 1.769991 30 H 7.503912 5.147994 2.613415 1.771013 3.077460 21 22 23 24 25 21 H 0.000000 22 H 2.583773 0.000000 23 H 7.046070 4.492437 0.000000 24 H 8.301069 5.889107 2.587346 0.000000 25 H 7.482713 5.517888 3.831119 2.518335 0.000000 26 H 5.199065 3.490222 4.302420 3.883032 3.079121 27 H 2.433687 1.769805 5.509589 6.205934 5.384438 28 H 1.770269 2.425862 6.307849 7.876641 7.017495 29 H 2.498459 4.326419 8.243638 9.311915 7.876829 30 H 3.882996 4.313929 7.049431 8.188834 6.603756 26 27 28 29 30 26 H 0.000000 27 H 2.794430 0.000000 28 H 5.384341 3.079135 0.000000 29 H 6.205909 3.882975 2.518337 0.000000 30 H 5.884266 4.375525 2.737405 2.429402 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 -0.742344 -0.015802 0.087619 2 6 0 -1.427322 -0.872745 0.857740 3 6 0 -2.925170 -0.935146 0.892217 4 6 0 -3.575451 -0.213877 -0.298958 5 6 0 -2.897548 1.139048 -0.552009 6 6 0 -1.403123 0.955715 -0.854837 7 6 0 0.742340 0.015843 0.087597 8 6 0 1.427345 0.872756 0.857727 9 6 0 2.925193 0.935160 0.892174 10 6 0 3.575482 0.213789 -0.298936 11 6 0 2.897493 -1.139094 -0.551980 12 6 0 1.403102 -0.955644 -0.854903 13 1 0 -0.920474 -1.567835 1.524539 14 1 0 -3.276522 -0.482767 1.843823 15 1 0 -3.495140 -0.845678 -1.204347 16 1 0 -3.391202 1.664413 -1.389393 17 1 0 -0.887530 1.935979 -0.811499 18 1 0 0.920518 1.567821 1.524570 19 1 0 3.258898 1.991555 0.916422 20 1 0 3.495273 0.845561 -1.204355 21 1 0 3.391157 -1.664527 -1.389315 22 1 0 0.887440 -1.935875 -0.811689 23 1 0 -3.258884 -1.991533 0.916573 24 1 0 -4.655388 -0.072614 -0.113905 25 1 0 -3.019142 1.787886 0.336925 26 1 0 -1.267641 0.587621 -1.893006 27 1 0 1.267720 -0.587447 -1.893048 28 1 0 3.018980 -1.787910 0.336985 29 1 0 4.655397 0.072451 -0.113814 30 1 0 3.276556 0.482879 1.843822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2831049 0.4700052 0.4548610 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.402826815515 -0.029861357823 0.165576040019 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 -2.697247703212 -1.649248890841 1.620893819203 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 -5.527770216319 -1.767169585257 1.686045907087 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 -6.756623164694 -0.404168661097 -0.564948619253 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.475572054287 2.152489019262 -1.043145706906 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.651518091124 1.806039752383 -1.615407692276 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 1.402819340601 0.029938920582 0.165534466044 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 2.697291250902 1.649269761815 1.620869252763 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 33 - 36 5.527813764009 1.767196125410 1.685964648863 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 37 - 40 6.756681830186 0.404002449183 -0.564907045279 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 41 - 44 5.475468203334 -2.152575862673 -1.043090904848 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 45 - 48 2.651478490868 -1.805905497838 -1.615532414201 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 49 - 49 -1.739443841402 -2.962778664418 2.880961314885 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 50 - 50 -6.191729240546 -0.912297142124 3.484320633497 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 51 - 51 -6.604857413948 -1.598099527264 -2.275885872981 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 52 - 52 -6.408442881511 3.145285024001 -2.625572134967 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 53 - 53 -1.677188455718 3.658470213822 -1.533510741129 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 54 - 54 1.739527073339 2.962752292236 2.881019896395 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 55 - 55 6.158424897944 3.763493339943 1.731786728133 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 56 - 56 6.605108831503 1.597878513285 -2.275900990790 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 6.408357927815 -3.145500368789 -2.625424736328 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 1.677018464362 -3.658273598310 -1.533869789094 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 59 - 59 -6.158398357788 -3.763451681981 1.732072076779 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 60 - 60 -8.797408325467 -0.137220201961 -0.215249129185 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H25 Shell 25 S 6 bf 61 - 61 -5.705351367771 3.378615152477 0.636696103304 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H26 Shell 26 S 6 bf 62 - 62 -2.395494241238 1.110442891636 -3.577262781928 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 63 - 63 2.395643613603 -1.110113995307 -3.577342150425 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H28 Shell 28 S 6 bf 64 - 64 5.705045316124 -3.378660421905 0.636809486872 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H29 Shell 29 S 6 bf 65 - 65 8.797425416979 0.136912260589 -0.215077164107 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 6.191793575230 0.912508875436 3.484318743771 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 402.6982914775 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 SM PM6 Opt.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) = -0.153936029247E-01 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 0.9996 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 93 RMS=1.63D-01 Max=2.16D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=2.07D-02 Max=1.66D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=5.17D-03 Max=7.00D-02 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=8.81D-04 Max=7.70D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=1.34D-04 Max=7.73D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=1.50D-05 Max=9.45D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 93 RMS=2.24D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.54D-07 Max=1.55D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=3.28D-08 Max=1.63D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.07D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 89.65 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 -- -1.08344 -1.06747 -0.98418 -0.94959 -0.94635 Alpha occ. eigenvalues -- -0.90064 -0.79619 -0.78865 -0.77772 -0.73869 Alpha occ. eigenvalues -- -0.65044 -0.63387 -0.61574 -0.56689 -0.55321 Alpha occ. eigenvalues -- -0.53364 -0.53213 -0.52589 -0.50856 -0.50434 Alpha occ. eigenvalues -- -0.48457 -0.47896 -0.47208 -0.47023 -0.46701 Alpha occ. eigenvalues -- -0.42425 -0.41875 -0.41590 -0.41089 -0.41069 Alpha occ. eigenvalues -- -0.38915 -0.34130 -0.33354 Alpha virt. eigenvalues -- 0.05301 0.05759 0.13970 0.15400 0.15413 Alpha virt. eigenvalues -- 0.15666 0.16686 0.17089 0.17161 0.17715 Alpha virt. eigenvalues -- 0.17715 0.18582 0.19950 0.20985 0.20997 Alpha virt. eigenvalues -- 0.21386 0.21501 0.22255 0.22374 0.22460 Alpha virt. eigenvalues -- 0.22493 0.22674 0.23199 0.23810 0.23833 Alpha virt. eigenvalues -- 0.24031 0.24038 0.24222 0.24293 0.24445 Alpha virt. eigenvalues -- 0.24450 0.24860 0.24912 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08344 -1.06747 -0.98418 -0.94959 -0.94635 1 1 C 1S 0.34060 0.16779 0.36828 -0.01673 0.07015 2 1PX -0.00515 -0.12740 0.11840 0.01291 -0.00045 3 1PY -0.00418 -0.00254 -0.00576 0.14575 -0.10041 4 1PZ 0.00022 0.00100 0.00620 -0.09028 0.13232 5 2 C 1S 0.25377 0.21826 0.10813 -0.27238 0.29399 6 1PX 0.00409 -0.06135 0.16126 0.05258 -0.04035 7 1PY 0.06507 0.04523 0.06308 0.03088 -0.00870 8 1PZ -0.06135 -0.04271 -0.05285 -0.01368 0.02013 9 3 C 1S 0.20976 0.26884 -0.22816 -0.29453 0.28224 10 1PX 0.03413 0.02376 0.06665 -0.04968 0.06016 11 1PY 0.03851 0.04494 -0.02513 0.02669 -0.02708 12 1PZ -0.04288 -0.05201 0.04209 -0.01731 0.02511 13 4 C 1S 0.22078 0.29040 -0.30958 -0.02848 -0.00578 14 1PX 0.05710 0.06265 -0.00703 0.00167 -0.00004 15 1PY 0.02032 0.02304 -0.00601 0.10481 -0.10634 16 1PZ 0.02026 0.02785 -0.02930 -0.07991 0.08120 17 5 C 1S 0.23356 0.28190 -0.17775 0.26042 -0.27678 18 1PX 0.03885 0.02491 0.07495 0.06424 -0.05062 19 1PY -0.05320 -0.06531 0.05345 0.03379 -0.02653 20 1PZ 0.01112 0.01442 -0.01629 -0.03895 0.04111 21 6 C 1S 0.26847 0.22950 0.11921 0.29712 -0.27360 22 1PX -0.01089 -0.06345 0.12109 -0.04289 0.05954 23 1PY -0.04713 -0.03023 -0.04415 0.04455 -0.03863 24 1PZ 0.05135 0.03814 0.03643 -0.00978 0.03021 25 7 C 1S 0.34060 -0.16779 0.36828 0.01672 0.07015 26 1PX 0.00515 -0.12740 -0.11840 0.01291 0.00045 27 1PY 0.00418 -0.00254 0.00576 0.14574 0.10041 28 1PZ 0.00022 -0.00099 0.00620 0.09028 0.13232 29 8 C 1S 0.25377 -0.21826 0.10814 0.27238 0.29399 30 1PX -0.00410 -0.06135 -0.16126 0.05259 0.04036 31 1PY -0.06506 0.04523 -0.06308 0.03088 0.00870 32 1PZ -0.06135 0.04271 -0.05285 0.01368 0.02013 33 9 C 1S 0.20976 -0.26883 -0.22816 0.29453 0.28225 34 1PX -0.03413 0.02376 -0.06665 -0.04968 -0.06016 35 1PY -0.03852 0.04494 0.02513 0.02669 0.02708 36 1PZ -0.04288 0.05201 0.04208 0.01731 0.02511 37 10 C 1S 0.22078 -0.29040 -0.30958 0.02849 -0.00578 38 1PX -0.05710 0.06265 0.00703 0.00167 0.00004 39 1PY -0.02032 0.02303 0.00601 0.10481 0.10634 40 1PZ 0.02026 -0.02784 -0.02930 0.07991 0.08120 41 11 C 1S 0.23357 -0.28190 -0.17775 -0.26041 -0.27678 42 1PX -0.03885 0.02491 -0.07495 0.06424 0.05062 43 1PY 0.05320 -0.06531 -0.05345 0.03378 0.02653 44 1PZ 0.01112 -0.01442 -0.01629 0.03895 0.04111 45 12 C 1S 0.26847 -0.22950 0.11920 -0.29711 -0.27360 46 1PX 0.01089 -0.06345 -0.12109 -0.04289 -0.05954 47 1PY 0.04712 -0.03023 0.04415 0.04456 0.03863 48 1PZ 0.05135 -0.03815 0.03643 0.00978 0.03020 49 13 H 1S 0.08604 0.06196 0.05208 -0.12799 0.13493 50 14 H 1S 0.08219 0.10703 -0.10041 -0.12596 0.12211 51 15 H 1S 0.09203 0.11949 -0.12598 -0.00923 -0.00653 52 16 H 1S 0.08486 0.10516 -0.07883 0.12758 -0.13724 53 17 H 1S 0.10519 0.07710 0.06565 0.14590 -0.12368 54 18 H 1S 0.08604 -0.06196 0.05208 0.12799 0.13493 55 19 H 1S 0.07484 -0.09903 -0.10048 0.13924 0.13243 56 20 H 1S 0.09203 -0.11949 -0.12599 0.00923 -0.00653 57 21 H 1S 0.08486 -0.10516 -0.07883 -0.12758 -0.13724 58 22 H 1S 0.10519 -0.07710 0.06564 -0.14590 -0.12369 59 23 H 1S 0.07484 0.09903 -0.10048 -0.13924 0.13243 60 24 H 1S 0.07933 0.10906 -0.14118 -0.01393 -0.00247 61 25 H 1S 0.09667 0.11642 -0.07562 0.10690 -0.11147 62 26 H 1S 0.10961 0.08812 0.05198 0.12629 -0.12939 63 27 H 1S 0.10961 -0.08812 0.05197 -0.12628 -0.12939 64 28 H 1S 0.09667 -0.11642 -0.07561 -0.10690 -0.11147 65 29 H 1S 0.07933 -0.10906 -0.14118 0.01393 -0.00247 66 30 H 1S 0.08218 -0.10703 -0.10041 0.12596 0.12212 6 7 8 9 10 O O O O O Eigenvalues -- -0.90064 -0.79619 -0.78865 -0.77772 -0.73869 1 1 C 1S 0.26835 -0.16704 -0.07629 -0.11693 0.19146 2 1PX -0.16142 -0.11196 0.03938 -0.12056 -0.09980 3 1PY -0.03520 0.07982 0.20753 -0.08889 0.01858 4 1PZ 0.02168 -0.12870 -0.11886 0.16790 -0.03658 5 2 C 1S 0.28013 -0.01756 -0.18886 0.24610 -0.04935 6 1PX 0.07009 -0.18913 -0.17230 0.00729 0.09793 7 1PY 0.06387 -0.07578 -0.02866 -0.02677 0.11420 8 1PZ -0.05320 0.05391 0.04904 0.07144 -0.13202 9 3 C 1S -0.08320 0.24087 0.25953 -0.05600 -0.14653 10 1PX 0.14843 0.03850 -0.08551 0.17112 -0.06975 11 1PY -0.02327 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0.17205 13 4 C 1S 0.08597 0.00489 0.00856 -0.02920 -0.04253 14 1PX 0.13964 -0.04566 0.01895 -0.04384 -0.10785 15 1PY 0.11524 0.27880 -0.22551 -0.07887 0.09688 16 1PZ -0.03351 0.03872 -0.06942 0.05295 -0.24713 17 5 C 1S -0.02072 -0.00951 0.01105 -0.02140 0.01219 18 1PX 0.03201 -0.18612 0.10025 0.09814 -0.22021 19 1PY -0.20166 -0.16625 0.17631 0.02095 0.00788 20 1PZ 0.16782 -0.03245 0.12108 -0.25488 -0.12468 21 6 C 1S 0.02129 -0.00199 -0.02222 0.01181 -0.03989 22 1PX 0.03568 0.09473 0.01391 -0.18004 0.18251 23 1PY 0.05935 -0.23208 0.20459 0.05693 -0.17718 24 1PZ 0.09165 -0.17592 0.24394 -0.17846 0.16779 25 7 C 1S 0.13958 -0.00966 -0.00736 0.00749 -0.11332 26 1PX 0.05322 -0.01009 -0.00561 0.07248 -0.06308 27 1PY 0.18325 -0.01609 0.05708 0.12945 0.24867 28 1PZ 0.01981 -0.12656 -0.03119 0.26376 0.10355 29 8 C 1S -0.08935 0.03194 -0.01830 -0.03256 0.00506 30 1PX -0.19735 0.06812 -0.01160 -0.15436 -0.14945 31 1PY -0.10175 0.03375 -0.04885 -0.25517 -0.00423 32 1PZ -0.20748 0.08986 0.03299 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0.23810 0.23833 0.24031 0.24038 1 1 C 1S -0.21110 -0.12661 -0.03830 -0.05898 -0.10589 2 1PX 0.18350 0.10857 0.05446 -0.04087 0.07807 3 1PY 0.12584 0.04622 -0.01155 0.00837 0.03587 4 1PZ -0.06704 -0.03827 0.00424 0.01922 -0.01342 5 2 C 1S 0.30145 0.02074 -0.15713 -0.00728 0.01619 6 1PX 0.04681 -0.09070 -0.09079 0.09839 0.02790 7 1PY 0.08280 0.18318 0.19552 0.00288 0.11667 8 1PZ -0.09045 -0.15227 -0.17147 -0.01817 -0.11168 9 3 C 1S -0.19677 -0.24182 0.06580 0.31668 0.17811 10 1PX -0.04564 0.04462 -0.00655 -0.08340 -0.08251 11 1PY 0.02852 -0.05793 -0.10784 -0.03167 -0.05555 12 1PZ -0.02452 -0.10577 0.01548 0.13884 0.06857 13 4 C 1S 0.02838 -0.05377 -0.14188 -0.09510 -0.23256 14 1PX 0.09451 0.01221 0.03250 0.05114 0.10889 15 1PY -0.04898 0.05022 0.06011 -0.02294 0.00465 16 1PZ -0.02310 0.17815 0.12909 -0.08721 0.04148 17 5 C 1S -0.06516 0.00507 0.09813 0.15198 0.23955 18 1PX -0.06299 -0.01170 -0.02414 -0.06302 -0.10630 19 1PY 0.01845 -0.00437 0.02607 0.08261 0.10390 20 1PZ 0.07572 -0.14651 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0.10771 -0.13498 -0.23527 -0.17516 60 24 H 1S 0.06393 0.00032 0.08727 0.12548 0.22813 61 25 H 1S -0.02442 0.08961 -0.00716 -0.20456 -0.23100 62 26 H 1S -0.24221 0.17287 0.17904 -0.18517 -0.06232 63 27 H 1S -0.24221 0.17338 -0.17854 0.18483 -0.06333 64 28 H 1S -0.02441 0.08962 0.00743 0.20333 -0.23201 65 29 H 1S 0.06392 0.00056 -0.08732 -0.12430 0.22875 66 30 H 1S 0.12334 0.25411 0.01813 0.29631 -0.15887 61 62 63 64 65 V V V V V Eigenvalues -- 0.24222 0.24293 0.24445 0.24450 0.24860 1 1 C 1S -0.02250 -0.10719 -0.02063 0.06256 -0.09117 2 1PX 0.05225 0.09185 -0.00678 -0.04635 -0.02473 3 1PY -0.02089 -0.03610 0.00500 -0.00886 0.13670 4 1PZ 0.03440 0.01241 0.01030 -0.01193 -0.18559 5 2 C 1S -0.11673 -0.10743 -0.05341 0.05260 0.19859 6 1PX -0.04394 -0.04693 -0.01937 0.03917 0.20514 7 1PY 0.11891 0.19688 0.04897 -0.10674 -0.00271 8 1PZ -0.12130 -0.18007 -0.06589 0.11953 0.02305 9 3 C 1S 0.12600 0.14498 -0.04224 0.03855 0.17803 10 1PX -0.01080 -0.03153 0.06064 -0.04757 -0.05250 11 1PY -0.08721 -0.11699 0.01890 0.00179 -0.04538 12 1PZ 0.10569 0.10010 0.07169 -0.08832 0.06225 13 4 C 1S 0.20036 0.08120 0.29191 -0.29814 0.03051 14 1PX -0.06245 -0.01218 -0.10514 0.09367 -0.02962 15 1PY 0.02955 0.05380 -0.13515 0.13477 0.04378 16 1PZ -0.07024 -0.01149 -0.11595 0.11391 -0.04884 17 5 C 1S -0.28240 -0.23917 0.20177 -0.18031 -0.06952 18 1PX 0.07381 0.03101 0.00395 0.01012 0.08507 19 1PY -0.09127 -0.08874 0.17570 -0.17560 -0.03246 20 1PZ -0.01308 -0.03881 0.04987 -0.05350 -0.01829 21 6 C 1S 0.11281 0.16263 -0.10073 0.02776 -0.27327 22 1PX -0.02075 0.00964 0.01410 -0.02501 -0.10027 23 1PY 0.01067 0.01785 -0.09452 0.09722 -0.03223 24 1PZ -0.00631 0.02663 0.01732 -0.00434 0.10334 25 7 C 1S 0.02256 -0.10717 0.02085 0.06249 0.09121 26 1PX 0.05230 -0.09182 -0.00662 0.04637 -0.02469 27 1PY -0.02091 0.03609 0.00504 0.00884 0.13675 28 1PZ -0.03441 0.01241 -0.01034 -0.01189 0.18563 29 8 C 1S 0.11678 -0.10738 0.05358 0.05240 -0.19865 30 1PX -0.04397 0.04691 -0.01949 -0.03908 0.20518 31 1PY 0.11901 -0.19681 0.04933 0.10655 -0.00268 32 1PZ 0.12140 -0.18002 0.06630 0.11929 -0.02303 33 9 C 1S -0.12601 0.14490 0.04237 0.03843 -0.17806 34 1PX -0.01079 0.03152 0.06081 0.04737 -0.05252 35 1PY -0.08726 0.11694 0.01890 -0.00184 -0.04540 36 1PZ -0.10573 0.10005 -0.07199 -0.08806 -0.06226 37 10 C 1S -0.20048 0.08116 -0.29292 -0.29710 -0.03053 38 1PX -0.06249 0.01216 -0.10548 -0.09331 -0.02963 39 1PY 0.02956 -0.05377 -0.13560 -0.13429 0.04380 40 1PZ 0.07025 -0.01147 0.11633 0.11349 0.04885 41 11 C 1S 0.28251 -0.23905 -0.20243 -0.17967 0.06954 42 1PX 0.07382 -0.03097 0.00393 -0.01013 0.08509 43 1PY -0.09129 0.08870 0.17632 0.17501 -0.03247 44 1PZ 0.01311 -0.03881 -0.05006 -0.05334 0.01830 45 12 C 1S -0.11287 0.16258 0.10084 0.02742 0.27334 46 1PX -0.02075 -0.00965 0.01418 0.02496 -0.10030 47 1PY 0.01066 -0.01784 -0.09486 -0.09690 -0.03225 48 1PZ 0.00628 0.02663 -0.01734 -0.00428 -0.10337 49 13 H 1S 0.22845 0.29742 0.10491 -0.16755 -0.21715 50 14 H 1S -0.12229 -0.12668 -0.00375 0.01359 -0.14224 51 15 H 1S -0.15431 -0.03031 -0.31223 0.31419 -0.03112 52 16 H 1S 0.22533 0.16549 -0.14444 0.13228 0.06347 53 17 H 1S -0.07281 -0.12628 0.12702 -0.07839 0.20784 54 18 H 1S -0.22861 0.29731 -0.10548 -0.16715 0.21718 55 19 H 1S 0.14146 -0.18221 -0.05902 -0.03774 0.14207 56 20 H 1S 0.15439 -0.03028 0.31329 0.31307 0.03113 57 21 H 1S -0.22539 0.16539 0.14493 0.13183 -0.06349 58 22 H 1S 0.07285 -0.12624 -0.12731 -0.07797 -0.20792 59 23 H 1S -0.14142 -0.18232 0.05888 -0.03792 -0.14203 60 24 H 1S -0.16450 -0.06516 -0.21504 0.21092 -0.03473 61 25 H 1S 0.24385 0.22689 -0.23769 0.22660 0.07406 62 26 H 1S -0.07298 -0.07468 0.05861 -0.00038 0.23857 63 27 H 1S 0.07299 -0.07465 -0.05861 -0.00018 -0.23862 64 28 H 1S -0.24395 0.22678 0.23850 0.22583 -0.07409 65 29 H 1S 0.16459 -0.06512 0.21575 0.21014 0.03475 66 30 H 1S 0.12231 -0.12661 0.00379 0.01357 0.14226 66 V Eigenvalues -- 0.24912 1 1 C 1S -0.12820 2 1PX 0.08452 3 1PY 0.21860 4 1PZ -0.14386 5 2 C 1S 0.24591 6 1PX 0.19035 7 1PY 0.04185 8 1PZ -0.04826 9 3 C 1S 0.15909 10 1PX -0.07451 11 1PY -0.05384 12 1PZ 0.08275 13 4 C 1S 0.05488 14 1PX -0.01681 15 1PY 0.03572 16 1PZ -0.05636 17 5 C 1S -0.07798 18 1PX 0.07182 19 1PY -0.01187 20 1PZ -0.00141 21 6 C 1S -0.22610 22 1PX -0.11696 23 1PY -0.09009 24 1PZ 0.07116 25 7 C 1S -0.12817 26 1PX -0.08454 27 1PY -0.21856 28 1PZ -0.14382 29 8 C 1S 0.24585 30 1PX -0.19029 31 1PY -0.04186 32 1PZ -0.04827 33 9 C 1S 0.15903 34 1PX 0.07449 35 1PY 0.05384 36 1PZ 0.08272 37 10 C 1S 0.05487 38 1PX 0.01681 39 1PY -0.03572 40 1PZ -0.05633 41 11 C 1S -0.07797 42 1PX -0.07180 43 1PY 0.01187 44 1PZ -0.00142 45 12 C 1S -0.22603 46 1PX 0.11694 47 1PY 0.09007 48 1PZ 0.07115 49 13 H 1S -0.19118 50 14 H 1S -0.14488 51 15 H 1S -0.05425 52 16 H 1S 0.06906 53 17 H 1S 0.23114 54 18 H 1S -0.19111 55 19 H 1S -0.14153 56 20 H 1S -0.05423 57 21 H 1S 0.06905 58 22 H 1S 0.23110 59 23 H 1S -0.14158 60 24 H 1S -0.03791 61 25 H 1S 0.05890 62 26 H 1S 0.16104 63 27 H 1S 0.16098 64 28 H 1S 0.05889 65 29 H 1S -0.03790 66 30 H 1S -0.14483 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09690 2 1PX 0.00783 0.94850 3 1PY 0.01218 0.00339 0.97447 4 1PZ -0.00665 -0.00469 0.01404 0.98099 5 2 C 1S 0.33317 -0.26423 -0.31748 0.28101 1.11008 6 1PX 0.25318 -0.04884 -0.24347 0.19365 0.01755 7 1PY 0.33821 -0.25275 0.21968 0.68394 -0.04679 8 1PZ -0.30287 0.20417 0.68384 0.33682 0.03925 9 3 C 1S -0.00336 0.00434 -0.00027 -0.00382 0.23238 10 1PX -0.01561 0.00646 0.02012 -0.01142 0.48625 11 1PY -0.00799 -0.00417 -0.02965 -0.04453 0.03123 12 1PZ 0.00488 0.00739 -0.03521 -0.03040 -0.03087 13 4 C 1S -0.02305 0.01444 0.00948 0.01288 0.00029 14 1PX -0.01611 0.00842 0.00428 0.00821 -0.00894 15 1PY -0.00609 0.00477 -0.02650 0.00720 0.00192 16 1PZ -0.01133 0.00782 0.02499 0.00455 0.00616 17 5 C 1S -0.00341 0.00108 0.00288 0.00230 -0.02153 18 1PX -0.00989 0.00187 -0.00875 0.01291 -0.00864 19 1PY 0.00432 0.00790 -0.00236 -0.01458 0.01716 20 1PZ -0.01001 -0.00428 -0.00870 0.00742 -0.00079 21 6 C 1S 0.23672 -0.19602 0.26917 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0.00000 0.00000 0.00000 0.86829 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.87725 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 25 H 1S 0.86678 62 26 H 1S 0.00000 0.85803 63 27 H 1S 0.00000 0.00000 0.85803 64 28 H 1S 0.00000 0.00000 0.00000 0.86678 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.87725 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.86182 Gross orbital populations: 1 1 1 C 1S 1.09690 2 1PX 0.94850 3 1PY 0.97447 4 1PZ 0.98099 5 2 C 1S 1.11008 6 1PX 0.99217 7 1PY 1.04442 8 1PZ 1.05013 9 3 C 1S 1.08059 10 1PX 0.99698 11 1PY 1.10581 12 1PZ 1.06355 13 4 C 1S 1.08578 14 1PX 1.07252 15 1PY 1.02568 16 1PZ 1.06532 17 5 C 1S 1.08526 18 1PX 0.99361 19 1PY 1.03262 20 1PZ 1.13307 21 6 C 1S 1.08471 22 1PX 1.00861 23 1PY 1.09017 24 1PZ 1.08552 25 7 C 1S 1.09690 26 1PX 0.94850 27 1PY 0.97448 28 1PZ 0.98099 29 8 C 1S 1.11008 30 1PX 0.99217 31 1PY 1.04442 32 1PZ 1.05013 33 9 C 1S 1.08059 34 1PX 0.99698 35 1PY 1.10580 36 1PZ 1.06356 37 10 C 1S 1.08578 38 1PX 1.07251 39 1PY 1.02568 40 1PZ 1.06532 41 11 C 1S 1.08526 42 1PX 0.99361 43 1PY 1.03262 44 1PZ 1.13307 45 12 C 1S 1.08471 46 1PX 1.00862 47 1PY 1.09017 48 1PZ 1.08551 49 13 H 1S 0.85744 50 14 H 1S 0.86182 51 15 H 1S 0.86745 52 16 H 1S 0.87720 53 17 H 1S 0.85828 54 18 H 1S 0.85744 55 19 H 1S 0.86829 56 20 H 1S 0.86745 57 21 H 1S 0.87720 58 22 H 1S 0.85828 59 23 H 1S 0.86829 60 24 H 1S 0.87725 61 25 H 1S 0.86678 62 26 H 1S 0.85803 63 27 H 1S 0.85803 64 28 H 1S 0.86678 65 29 H 1S 0.87725 66 30 H 1S 0.86182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.000870 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.196794 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.246928 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.249292 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.244564 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269005 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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0.000000 8 C 0.000000 4.196794 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.246928 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.249293 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.244564 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269005 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857440 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861822 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867447 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.877203 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858280 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857440 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.868293 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867448 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.877203 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.858280 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.868294 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877254 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.866779 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.858027 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.858027 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.866778 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.877254 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861823 Mulliken charges: 1 1 C -0.000870 2 C -0.196794 3 C -0.246928 4 C -0.249292 5 C -0.244564 6 C -0.269005 7 C -0.000871 8 C -0.196794 9 C -0.246928 10 C -0.249293 11 C -0.244564 12 C -0.269005 13 H 0.142560 14 H 0.138178 15 H 0.132553 16 H 0.122797 17 H 0.141720 18 H 0.142560 19 H 0.131707 20 H 0.132552 21 H 0.122797 22 H 0.141720 23 H 0.131706 24 H 0.122746 25 H 0.133221 26 H 0.141973 27 H 0.141973 28 H 0.133222 29 H 0.122746 30 H 0.138177 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000870 2 C -0.054234 3 C 0.022956 4 C 0.006006 5 C 0.011454 6 C 0.014688 7 C -0.000871 8 C -0.054234 9 C 0.022956 10 C 0.006004 11 C 0.011456 12 C 0.014689 APT charges: 1 1 C 0.097179 2 C -0.198528 3 C -0.276623 4 C -0.229403 5 C -0.215728 6 C -0.317698 7 C 0.097172 8 C -0.198522 9 C -0.276628 10 C -0.229402 11 C -0.215728 12 C -0.317693 13 H 0.143179 14 H 0.127760 15 H 0.119599 16 H 0.112991 17 H 0.134513 18 H 0.143178 19 H 0.132620 20 H 0.119597 21 H 0.112991 22 H 0.134513 23 H 0.132620 24 H 0.117378 25 H 0.116163 26 H 0.136604 27 H 0.136603 28 H 0.116164 29 H 0.117378 30 H 0.127760 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.097179 2 C -0.055349 3 C -0.016243 4 C 0.007574 5 C 0.013425 6 C -0.046581 7 C 0.097172 8 C -0.055345 9 C -0.016247 10 C 0.007573 11 C 0.013427 12 C -0.046577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= -0.4087 Tot= 0.4087 N-N= 4.026982914775D+02 E-N=-7.217167335212D+02 KE=-4.336073605338D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.083439 -1.146516 2 O -1.067466 -1.128857 3 O -0.984179 -1.035257 4 O -0.949587 -1.011863 5 O -0.946346 -1.008180 6 O -0.900643 -0.952465 7 O -0.796193 -0.843122 8 O -0.788653 -0.834372 9 O -0.777722 -0.825217 10 O -0.738690 -0.789135 11 O -0.650436 -0.703000 12 O -0.633872 -0.680302 13 O -0.615739 -0.642610 14 O -0.566885 -0.610145 15 O -0.553210 -0.606922 16 O -0.533636 -0.560661 17 O -0.532134 -0.564101 18 O -0.525893 -0.572693 19 O -0.508563 -0.525679 20 O -0.504336 -0.515773 21 O -0.484575 -0.516741 22 O -0.478958 -0.523751 23 O -0.472079 -0.506963 24 O -0.470225 -0.507513 25 O -0.467009 -0.505480 26 O -0.424254 -0.461942 27 O -0.418749 -0.474074 28 O -0.415898 -0.482540 29 O -0.410888 -0.458052 30 O -0.410694 -0.450243 31 O -0.389153 -0.425284 32 O -0.341302 -0.407869 33 O -0.333544 -0.403050 34 V 0.053011 -0.298180 35 V 0.057589 -0.294718 36 V 0.139697 -0.227555 37 V 0.153996 -0.213486 38 V 0.154131 -0.212770 39 V 0.156658 -0.212336 40 V 0.166865 -0.223521 41 V 0.170889 -0.216632 42 V 0.171614 -0.220989 43 V 0.177151 -0.232845 44 V 0.177152 -0.226133 45 V 0.185822 -0.224664 46 V 0.199504 -0.229313 47 V 0.209851 -0.257635 48 V 0.209973 -0.250141 49 V 0.213859 -0.262565 50 V 0.215013 -0.262717 51 V 0.222546 -0.259179 52 V 0.223737 -0.248556 53 V 0.224597 -0.248622 54 V 0.224925 -0.248080 55 V 0.226742 -0.218597 56 V 0.231989 -0.262344 57 V 0.238101 -0.245737 58 V 0.238335 -0.261822 59 V 0.240313 -0.266465 60 V 0.240377 -0.264182 61 V 0.242221 -0.268814 62 V 0.242935 -0.259112 63 V 0.244452 -0.259655 64 V 0.244503 -0.254415 65 V 0.248598 -0.245298 66 V 0.249124 -0.233574 Total kinetic energy from orbitals=-4.336073605338D+01 Exact polarizability: 109.209 18.091 82.726 0.000 0.000 77.025 Approx polarizability: 64.203 11.167 59.608 0.000 0.000 57.450 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.6885 -1.4638 -1.4494 0.1242 0.1298 0.3620 Low frequencies --- 11.4061 64.8806 66.0899 Diagonal vibrational polarizability: 4.9439616 9.1537857 14.6308415 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 -- 11.4061 64.8806 66.0899 Red. masses -- 2.8995 2.7521 2.6278 Frc consts -- 0.0002 0.0068 0.0068 IR Inten -- 0.0246 0.0156 0.2506 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.10 -0.02 0.00 -0.02 -0.11 2 6 0.00 0.09 0.11 -0.05 -0.05 -0.02 0.04 -0.01 -0.06 3 6 0.00 0.10 0.11 -0.05 0.03 -0.01 0.05 -0.02 0.03 4 6 0.00 -0.03 0.02 -0.05 0.14 0.05 -0.06 0.06 0.14 5 6 0.01 -0.06 -0.13 0.09 0.07 0.03 -0.01 0.03 0.08 6 6 0.01 -0.10 -0.11 0.05 -0.11 -0.07 -0.06 -0.06 -0.11 7 6 0.00 0.00 0.01 0.00 -0.10 0.02 0.00 0.02 -0.11 8 6 0.00 -0.09 0.11 -0.05 -0.05 0.02 -0.04 0.01 -0.06 9 6 0.00 -0.10 0.11 -0.05 0.03 0.01 -0.05 0.02 0.03 10 6 0.00 0.03 0.02 -0.05 0.14 -0.05 0.06 -0.06 0.14 11 6 -0.01 0.06 -0.13 0.09 0.07 -0.03 0.01 -0.03 0.08 12 6 -0.01 0.10 -0.11 0.05 -0.11 0.07 0.06 0.06 -0.11 13 1 -0.01 0.17 0.19 -0.09 -0.06 0.01 0.08 0.01 -0.07 14 1 -0.01 0.21 0.05 -0.01 -0.02 0.02 0.11 -0.09 0.09 15 1 0.00 -0.14 0.10 -0.19 0.16 0.03 -0.22 0.08 0.11 16 1 0.01 -0.16 -0.19 0.10 0.14 0.08 -0.08 0.07 0.15 17 1 0.01 -0.10 -0.21 0.16 -0.16 -0.19 -0.01 -0.09 -0.26 18 1 0.01 -0.17 0.19 -0.09 -0.06 -0.01 -0.08 -0.01 -0.07 19 1 0.01 -0.10 0.23 -0.11 0.04 0.08 -0.05 0.02 -0.02 20 1 0.00 0.14 0.10 -0.19 0.16 -0.03 0.22 -0.08 0.11 21 1 -0.01 0.16 -0.19 0.10 0.14 -0.08 0.08 -0.07 0.15 22 1 -0.01 0.10 -0.21 0.16 -0.16 0.19 0.01 0.09 -0.26 23 1 -0.01 0.10 0.23 -0.11 0.04 -0.08 0.05 -0.02 -0.02 24 1 0.00 -0.01 0.00 -0.02 0.27 0.13 -0.03 0.12 0.28 25 1 0.01 0.04 -0.20 0.23 0.07 0.05 0.14 0.02 0.11 26 1 0.01 -0.22 -0.06 -0.07 -0.22 -0.04 -0.21 -0.16 -0.09 27 1 -0.01 0.22 -0.06 -0.07 -0.22 0.04 0.21 0.16 -0.09 28 1 -0.01 -0.04 -0.20 0.23 0.07 -0.05 -0.14 -0.02 0.11 29 1 0.00 0.01 0.00 -0.02 0.27 -0.13 0.03 -0.12 0.28 30 1 0.01 -0.21 0.05 -0.01 -0.02 -0.02 -0.11 0.09 0.09 4 5 6 A A A Frequencies -- 141.9883 145.5509 229.7431 Red. masses -- 2.2142 2.0949 2.1076 Frc consts -- 0.0263 0.0261 0.0655 IR Inten -- 0.4927 2.6776 0.5661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.09 0.01 0.09 -0.02 -0.02 -0.03 0.03 2 6 0.04 -0.01 -0.08 0.04 0.08 0.01 -0.04 0.06 0.11 3 6 0.05 0.08 0.09 0.05 -0.10 -0.07 -0.05 0.02 0.00 4 6 0.01 -0.04 0.04 -0.02 -0.01 0.02 0.06 -0.03 -0.09 5 6 -0.07 -0.01 -0.02 -0.02 0.00 0.03 0.03 0.02 0.11 6 6 -0.04 0.11 0.03 -0.05 -0.03 -0.10 0.00 -0.03 0.02 7 6 0.00 -0.02 -0.09 0.01 0.09 0.02 -0.02 -0.03 -0.03 8 6 -0.04 0.01 -0.08 0.04 0.08 -0.01 -0.04 0.06 -0.11 9 6 -0.05 -0.08 0.09 0.05 -0.10 0.07 -0.05 0.02 0.00 10 6 -0.01 0.04 0.04 -0.02 -0.01 -0.02 0.06 -0.03 0.09 11 6 0.07 0.01 -0.02 -0.02 0.00 -0.03 0.03 0.02 -0.11 12 6 0.04 -0.11 0.03 -0.05 -0.03 0.10 0.00 -0.03 -0.02 13 1 0.08 -0.08 -0.18 0.08 0.18 0.08 -0.07 0.13 0.21 14 1 0.17 0.25 0.06 -0.05 -0.29 -0.01 -0.16 0.04 -0.05 15 1 0.07 -0.09 0.08 -0.10 0.04 -0.03 0.28 0.01 -0.10 16 1 -0.08 -0.10 -0.07 -0.08 0.05 0.10 0.01 0.18 0.22 17 1 -0.10 0.13 0.20 -0.04 -0.03 -0.28 0.05 -0.05 -0.03 18 1 -0.08 0.08 -0.18 0.08 0.18 -0.08 -0.07 0.13 -0.21 19 1 0.03 -0.11 0.28 0.19 -0.15 0.25 -0.02 0.01 0.00 20 1 -0.07 0.09 0.08 -0.10 0.04 0.03 0.28 0.01 0.10 21 1 0.08 0.10 -0.07 -0.08 0.05 -0.10 0.01 0.18 -0.22 22 1 0.10 -0.13 0.20 -0.04 -0.03 0.28 0.05 -0.05 0.03 23 1 -0.03 0.11 0.28 0.19 -0.15 -0.25 -0.02 0.01 0.00 24 1 0.00 -0.10 0.02 0.00 0.00 0.11 0.02 -0.13 -0.28 25 1 -0.15 0.03 -0.06 0.07 -0.05 0.08 0.09 -0.13 0.22 26 1 0.03 0.27 -0.02 -0.15 -0.17 -0.06 -0.06 -0.06 0.02 27 1 -0.03 -0.27 -0.02 -0.15 -0.17 0.06 -0.06 -0.06 -0.02 28 1 0.15 -0.03 -0.06 0.07 -0.05 -0.08 0.09 -0.13 -0.22 29 1 0.00 0.10 0.02 0.00 0.00 -0.11 0.02 -0.13 0.28 30 1 -0.17 -0.25 0.06 -0.05 -0.29 0.01 -0.16 0.04 0.05 7 8 9 A A A Frequencies -- 235.1819 268.6569 284.8062 Red. masses -- 2.1047 2.9895 1.9199 Frc consts -- 0.0686 0.1271 0.0918 IR Inten -- 0.0693 0.0416 0.1589 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.06 -0.01 0.07 -0.04 0.00 -0.04 0.05 2 6 0.04 0.08 0.04 -0.04 0.18 0.06 -0.02 0.05 0.12 3 6 0.05 0.02 0.02 -0.04 -0.02 -0.04 -0.02 -0.06 -0.02 4 6 0.11 -0.05 -0.06 -0.11 -0.01 0.00 -0.02 0.04 0.03 5 6 0.03 0.03 0.10 -0.13 -0.01 0.01 0.02 -0.01 -0.06 6 6 0.00 0.02 -0.05 -0.10 0.07 0.01 0.05 0.01 0.08 7 6 -0.01 -0.02 -0.06 0.01 -0.07 -0.04 0.00 -0.04 -0.05 8 6 -0.04 -0.08 0.04 0.04 -0.18 0.06 -0.02 0.05 -0.12 9 6 -0.05 -0.02 0.02 0.04 0.02 -0.04 -0.02 -0.06 0.02 10 6 -0.11 0.05 -0.06 0.11 0.01 0.00 -0.02 0.04 -0.03 11 6 -0.03 -0.03 0.10 0.13 0.01 0.01 0.02 -0.01 0.06 12 6 0.00 -0.02 -0.05 0.10 -0.07 0.01 0.05 0.01 -0.08 13 1 0.07 0.15 0.09 -0.04 0.29 0.18 -0.05 0.12 0.22 14 1 -0.01 0.06 -0.02 -0.19 -0.20 -0.01 -0.17 -0.26 0.02 15 1 0.33 -0.01 -0.07 -0.14 0.01 -0.02 -0.14 0.03 0.02 16 1 -0.05 0.17 0.25 -0.13 -0.01 0.01 0.09 -0.10 -0.16 17 1 0.03 0.00 -0.11 -0.16 0.10 0.08 0.03 0.02 0.23 18 1 -0.07 -0.15 0.09 0.04 -0.29 0.18 -0.05 0.12 -0.22 19 1 -0.08 -0.01 0.05 -0.15 0.09 -0.19 0.09 -0.11 0.23 20 1 -0.33 0.01 -0.07 0.15 -0.01 -0.02 -0.14 0.03 -0.02 21 1 0.05 -0.17 0.25 0.13 0.01 0.01 0.09 -0.10 0.16 22 1 -0.03 0.00 -0.11 0.16 -0.10 0.08 0.03 0.02 -0.23 23 1 0.08 0.01 0.05 0.15 -0.09 -0.19 0.09 -0.10 -0.23 24 1 0.07 -0.18 -0.22 -0.10 -0.03 0.05 0.00 0.12 0.11 25 1 0.12 -0.13 0.23 -0.16 -0.02 0.01 -0.06 0.09 -0.14 26 1 -0.10 0.00 -0.06 -0.09 0.15 -0.02 0.16 0.13 0.05 27 1 0.10 0.00 -0.06 0.09 -0.15 -0.02 0.16 0.13 -0.05 28 1 -0.12 0.13 0.23 0.16 0.02 0.01 -0.06 0.09 0.14 29 1 -0.07 0.18 -0.22 0.10 0.03 0.05 0.00 0.12 -0.11 30 1 0.01 -0.06 -0.02 0.19 0.20 -0.01 -0.17 -0.26 -0.02 10 11 12 A A A Frequencies -- 285.3181 459.6207 470.8372 Red. masses -- 2.4590 2.9957 2.9017 Frc consts -- 0.1179 0.3729 0.3790 IR Inten -- 0.2914 2.8244 6.3430 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.03 0.02 0.01 0.13 0.00 0.01 0.06 2 6 0.09 0.05 0.05 0.08 -0.08 0.07 0.09 -0.05 0.05 3 6 0.11 -0.08 0.00 0.07 0.03 -0.06 0.10 0.02 -0.05 4 6 0.09 0.03 0.07 0.03 0.05 -0.04 0.06 0.05 -0.03 5 6 0.07 0.01 -0.07 -0.09 0.10 -0.03 -0.12 0.13 -0.04 6 6 0.08 0.07 -0.01 -0.09 -0.09 0.09 -0.12 -0.04 0.05 7 6 -0.01 -0.03 -0.03 0.02 0.01 -0.13 0.00 -0.01 0.06 8 6 -0.09 -0.05 0.05 0.08 -0.08 -0.07 -0.09 0.05 0.05 9 6 -0.11 0.08 0.00 0.07 0.03 0.06 -0.10 -0.02 -0.05 10 6 -0.09 -0.03 0.07 0.03 0.05 0.04 -0.06 -0.05 -0.03 11 6 -0.07 -0.01 -0.07 -0.09 0.10 0.03 0.12 -0.13 -0.04 12 6 -0.08 -0.07 -0.01 -0.09 -0.09 -0.09 0.12 0.04 0.05 13 1 0.14 0.12 0.08 0.03 -0.16 0.01 0.08 -0.07 0.03 14 1 0.02 -0.27 0.06 0.06 0.05 -0.07 0.08 0.00 -0.04 15 1 -0.04 0.02 0.06 0.09 0.09 -0.07 0.17 0.10 -0.05 16 1 0.06 -0.12 -0.15 0.01 0.01 -0.15 -0.06 0.00 -0.16 17 1 0.07 0.08 0.11 -0.02 -0.12 -0.17 -0.04 -0.08 -0.17 18 1 -0.14 -0.12 0.08 0.03 -0.16 -0.01 -0.08 0.07 0.03 19 1 -0.21 0.12 -0.19 0.01 0.05 0.09 -0.06 -0.03 -0.11 20 1 0.04 -0.02 0.06 0.09 0.09 0.07 -0.17 -0.10 -0.05 21 1 -0.06 0.12 -0.15 0.01 0.01 0.15 0.06 0.00 -0.16 22 1 -0.07 -0.08 0.11 -0.02 -0.12 0.17 0.04 0.08 -0.17 23 1 0.21 -0.12 -0.19 0.01 0.05 -0.09 0.06 0.03 -0.11 24 1 0.11 0.09 0.18 0.01 -0.07 -0.04 0.03 -0.13 -0.04 25 1 0.01 0.12 -0.16 -0.19 0.19 -0.13 -0.22 0.23 -0.15 26 1 0.17 0.17 -0.03 -0.17 -0.35 0.16 -0.22 -0.26 0.10 27 1 -0.17 -0.17 -0.03 -0.17 -0.35 -0.16 0.22 0.26 0.10 28 1 -0.02 -0.12 -0.16 -0.19 0.19 0.13 0.22 -0.23 -0.15 29 1 -0.11 -0.09 0.18 0.01 -0.07 0.04 -0.03 0.13 -0.04 30 1 -0.02 0.27 0.06 0.06 0.05 0.07 -0.08 0.00 -0.04 13 14 15 A A A Frequencies -- 475.0827 540.3390 559.5442 Red. masses -- 3.2268 2.7755 3.1759 Frc consts -- 0.4291 0.4774 0.5858 IR Inten -- 1.9155 8.5346 5.7835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.03 -0.01 0.20 0.12 -0.01 0.17 0.19 2 6 -0.04 -0.06 0.01 -0.05 0.04 -0.09 -0.07 -0.01 -0.03 3 6 -0.02 -0.10 0.09 -0.02 -0.04 0.04 -0.09 -0.04 0.04 4 6 0.17 0.03 0.06 0.03 -0.03 0.04 0.00 -0.03 0.01 5 6 0.01 0.10 -0.05 0.00 0.00 0.00 0.09 -0.06 0.00 6 6 -0.02 0.05 -0.08 0.01 0.07 -0.04 0.07 0.02 0.03 7 6 -0.14 0.00 0.03 0.01 -0.20 0.12 -0.01 0.17 -0.19 8 6 -0.04 -0.06 -0.01 0.05 -0.04 -0.09 -0.07 -0.01 0.03 9 6 -0.02 -0.10 -0.09 0.02 0.04 0.04 -0.09 -0.04 -0.04 10 6 0.17 0.03 -0.06 -0.03 0.03 0.04 0.00 -0.03 -0.01 11 6 0.01 0.10 0.05 0.00 0.00 0.00 0.09 -0.06 0.00 12 6 -0.02 0.05 0.08 -0.01 -0.07 -0.04 0.07 0.02 -0.03 13 1 0.06 -0.04 -0.05 0.02 -0.15 -0.33 -0.06 -0.23 -0.27 14 1 -0.06 -0.23 0.13 -0.01 -0.10 0.07 -0.09 -0.05 0.04 15 1 0.38 0.02 0.07 0.09 -0.04 0.05 -0.03 -0.06 0.03 16 1 -0.07 -0.07 -0.11 -0.05 -0.07 -0.01 0.09 -0.06 0.00 17 1 0.07 0.00 -0.10 -0.02 0.09 -0.40 0.04 0.04 -0.29 18 1 0.06 -0.04 0.05 -0.02 0.15 -0.32 -0.06 -0.23 0.27 19 1 -0.03 -0.10 0.07 -0.02 0.06 0.01 -0.08 -0.04 -0.04 20 1 0.38 0.02 -0.07 -0.09 0.04 0.05 -0.03 -0.06 -0.03 21 1 -0.07 -0.07 0.11 0.05 0.07 -0.01 0.09 -0.06 0.00 22 1 0.07 0.00 0.10 0.02 -0.09 -0.40 0.04 0.04 0.29 23 1 -0.03 -0.10 -0.07 0.02 -0.06 0.01 -0.08 -0.04 0.04 24 1 0.13 -0.08 -0.12 0.02 -0.04 -0.03 0.00 0.09 -0.03 25 1 -0.02 0.22 -0.15 -0.01 0.02 -0.02 0.08 -0.06 0.01 26 1 -0.04 0.02 -0.07 -0.05 -0.27 0.06 0.10 -0.31 0.13 27 1 -0.04 0.02 0.07 0.05 0.27 0.06 0.10 -0.31 -0.13 28 1 -0.02 0.22 0.15 0.01 -0.02 -0.02 0.08 -0.06 -0.01 29 1 0.13 -0.08 0.12 -0.02 0.04 -0.03 0.00 0.09 0.04 30 1 -0.06 -0.23 -0.13 0.01 0.10 0.07 -0.09 -0.05 -0.04 16 17 18 A A A Frequencies -- 571.8703 692.5671 798.0052 Red. masses -- 2.4192 2.1781 1.3046 Frc consts -- 0.4661 0.6155 0.4895 IR Inten -- 5.8930 15.7353 23.3252 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.07 0.14 -0.03 -0.05 0.00 0.00 0.01 2 6 0.09 0.01 0.02 -0.04 0.09 -0.09 0.02 0.00 0.03 3 6 0.11 0.07 -0.09 -0.05 0.01 0.03 0.01 0.07 0.03 4 6 -0.08 -0.02 -0.06 -0.01 0.01 0.04 -0.02 0.03 0.00 5 6 0.02 -0.07 0.02 -0.03 0.01 0.04 -0.02 -0.02 -0.04 6 6 0.03 0.01 0.02 0.01 -0.04 0.06 -0.01 -0.03 -0.03 7 6 -0.03 -0.08 0.07 0.14 -0.03 0.05 0.00 0.00 -0.01 8 6 -0.09 -0.01 0.02 -0.04 0.09 0.09 0.02 0.00 -0.03 9 6 -0.11 -0.07 -0.09 -0.05 0.01 -0.03 0.01 0.07 -0.03 10 6 0.08 0.02 -0.06 -0.01 0.01 -0.04 -0.02 0.03 0.00 11 6 -0.02 0.07 0.02 -0.03 0.01 -0.04 -0.02 -0.02 0.04 12 6 -0.03 -0.01 0.02 0.01 -0.04 -0.06 -0.01 -0.03 0.03 13 1 0.08 0.00 0.00 -0.09 0.01 -0.12 0.01 -0.28 -0.25 14 1 0.17 0.24 -0.14 -0.10 -0.20 0.10 -0.11 -0.23 0.10 15 1 -0.37 -0.01 -0.07 0.29 0.00 0.05 0.10 -0.06 0.06 16 1 0.04 0.10 0.12 0.07 -0.18 -0.15 -0.07 0.16 0.11 17 1 -0.03 0.04 -0.04 0.01 -0.04 -0.07 -0.09 0.01 0.14 18 1 -0.08 0.00 0.00 -0.09 0.01 0.12 0.01 -0.28 0.26 19 1 -0.09 -0.09 0.09 0.09 -0.05 0.14 0.14 0.00 0.27 20 1 0.37 0.01 -0.07 0.29 0.00 -0.05 0.10 -0.06 -0.06 21 1 -0.04 -0.10 0.12 0.07 -0.18 0.15 -0.07 0.16 -0.11 22 1 0.03 -0.04 -0.04 0.01 -0.04 0.07 -0.09 0.01 -0.14 23 1 0.09 0.09 0.09 0.09 -0.05 -0.14 0.14 0.00 -0.27 24 1 -0.02 0.09 0.22 -0.06 -0.15 -0.22 -0.04 -0.05 -0.10 25 1 0.07 -0.20 0.13 -0.16 0.18 -0.13 0.14 -0.14 0.09 26 1 0.06 -0.07 0.05 -0.13 -0.11 0.06 0.14 0.09 -0.04 27 1 -0.06 0.07 0.05 -0.13 -0.11 -0.06 0.14 0.09 0.04 28 1 -0.07 0.20 0.13 -0.16 0.18 0.13 0.14 -0.14 -0.09 29 1 0.02 -0.09 0.22 -0.06 -0.15 0.22 -0.04 -0.05 0.10 30 1 -0.17 -0.24 -0.14 -0.10 -0.20 -0.10 -0.11 -0.23 -0.10 19 20 21 A A A Frequencies -- 800.3356 810.2111 868.9932 Red. masses -- 1.3003 2.0323 1.5075 Frc consts -- 0.4907 0.7860 0.6707 IR Inten -- 4.9248 33.9622 26.1112 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.05 -0.02 -0.07 0.02 0.06 0.06 2 6 0.02 0.00 0.03 0.00 0.07 -0.05 0.01 -0.05 -0.05 3 6 0.01 0.08 0.03 0.02 0.07 -0.02 -0.02 -0.03 -0.01 4 6 -0.02 0.02 0.00 -0.03 -0.01 0.01 -0.03 0.04 0.04 5 6 -0.01 -0.03 -0.04 0.05 -0.05 0.09 -0.01 0.00 -0.01 6 6 -0.01 -0.03 -0.02 0.04 -0.04 0.10 0.00 -0.06 -0.03 7 6 0.00 0.00 0.01 -0.05 0.02 -0.07 0.02 0.06 -0.06 8 6 -0.02 0.00 0.03 0.00 -0.07 -0.05 0.01 -0.05 0.05 9 6 -0.01 -0.08 0.03 -0.02 -0.07 -0.02 -0.02 -0.03 0.01 10 6 0.02 -0.02 0.00 0.03 0.01 0.01 -0.03 0.04 -0.04 11 6 0.01 0.03 -0.04 -0.05 0.05 0.09 -0.01 0.00 0.01 12 6 0.01 0.03 -0.02 -0.04 0.04 0.10 0.00 -0.06 0.03 13 1 0.01 -0.29 -0.27 -0.01 -0.03 -0.14 -0.01 0.28 0.31 14 1 -0.12 -0.24 0.10 -0.04 -0.09 0.02 0.16 0.01 0.04 15 1 0.10 -0.06 0.06 0.09 0.00 0.00 0.24 0.05 0.03 16 1 -0.04 0.13 0.09 0.24 -0.28 -0.20 -0.04 0.05 0.04 17 1 -0.08 0.01 0.12 0.09 -0.06 -0.12 -0.12 0.01 0.21 18 1 -0.01 0.29 -0.27 0.01 0.03 -0.14 -0.01 0.28 -0.31 19 1 -0.16 0.00 -0.29 -0.18 0.00 -0.14 -0.13 0.02 -0.02 20 1 -0.10 0.06 0.06 -0.09 0.00 0.00 0.24 0.05 -0.03 21 1 0.04 -0.13 0.09 -0.24 0.28 -0.20 -0.04 0.05 -0.04 22 1 0.08 -0.01 0.12 -0.09 0.06 -0.12 -0.12 0.01 -0.21 23 1 0.16 0.00 -0.29 0.18 0.00 -0.14 -0.13 0.02 0.02 24 1 -0.04 -0.05 -0.11 -0.05 -0.06 -0.12 -0.08 -0.12 -0.18 25 1 0.12 -0.13 0.08 -0.19 0.15 -0.12 0.15 0.02 0.00 26 1 0.13 0.06 -0.02 -0.15 -0.19 0.10 0.21 0.12 -0.04 27 1 -0.13 -0.06 -0.02 0.15 0.19 0.10 0.21 0.12 0.04 28 1 -0.12 0.13 0.08 0.19 -0.15 -0.12 0.15 0.02 0.00 29 1 0.04 0.05 -0.11 0.05 0.06 -0.12 -0.08 -0.12 0.18 30 1 0.12 0.24 0.10 0.04 0.09 0.02 0.15 0.01 -0.04 22 23 24 A A A Frequencies -- 874.9061 920.3158 934.7055 Red. masses -- 1.5416 2.3761 1.6775 Frc consts -- 0.6953 1.1858 0.8635 IR Inten -- 4.9017 4.3680 4.0451 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.05 0.09 0.00 0.01 0.02 -0.03 -0.01 2 6 0.01 -0.03 -0.07 -0.05 0.07 -0.05 0.02 -0.05 -0.03 3 6 0.02 0.02 -0.03 -0.03 -0.07 0.04 -0.01 0.00 0.06 4 6 -0.06 0.04 0.05 0.12 -0.01 -0.02 -0.04 -0.01 -0.02 5 6 -0.01 -0.02 0.02 -0.04 0.05 -0.08 -0.03 0.03 -0.08 6 6 0.02 -0.05 -0.03 -0.06 -0.08 0.04 0.03 0.08 0.04 7 6 -0.02 -0.05 0.05 0.09 0.00 -0.01 0.02 -0.03 0.01 8 6 -0.01 0.03 -0.07 -0.05 0.07 0.05 0.02 -0.06 0.03 9 6 -0.02 -0.02 -0.03 -0.03 -0.07 -0.04 -0.01 0.01 -0.07 10 6 0.06 -0.04 0.05 0.12 -0.01 0.02 -0.05 -0.02 0.02 11 6 0.01 0.02 0.02 -0.04 0.05 0.08 -0.03 0.03 0.08 12 6 -0.02 0.05 -0.03 -0.06 -0.08 -0.04 0.04 0.09 -0.04 13 1 -0.02 0.28 0.28 -0.06 0.02 -0.08 0.01 0.21 0.24 14 1 0.18 -0.02 0.05 -0.04 0.04 -0.01 0.02 -0.15 0.12 15 1 0.29 0.05 0.04 -0.19 -0.03 0.00 -0.03 -0.16 0.10 16 1 -0.01 -0.05 -0.01 -0.10 0.29 0.13 0.00 0.26 0.08 17 1 -0.08 0.01 0.15 -0.12 -0.04 0.21 0.12 0.01 -0.22 18 1 0.02 -0.28 0.28 -0.06 0.02 0.08 0.02 0.22 -0.26 19 1 0.02 -0.03 -0.06 -0.07 -0.04 -0.18 0.03 -0.02 0.08 20 1 -0.29 -0.05 0.04 -0.19 -0.03 0.00 -0.02 -0.18 -0.10 21 1 0.01 0.05 -0.01 -0.10 0.29 -0.13 0.00 0.28 -0.08 22 1 0.08 -0.01 0.15 -0.12 -0.04 -0.21 0.14 0.02 0.25 23 1 -0.02 0.03 -0.06 -0.07 -0.04 0.18 0.02 -0.02 -0.07 24 1 -0.11 -0.21 -0.21 0.17 0.20 0.26 -0.03 0.02 -0.05 25 1 0.11 0.07 -0.03 0.07 -0.14 0.10 -0.04 -0.21 0.11 26 1 0.17 0.10 -0.04 0.05 0.01 0.03 -0.08 -0.18 0.09 27 1 -0.17 -0.10 -0.04 0.05 0.01 -0.03 -0.09 -0.19 -0.10 28 1 -0.11 -0.07 -0.03 0.07 -0.14 -0.10 -0.05 -0.22 -0.12 29 1 0.11 0.21 -0.21 0.17 0.20 -0.26 -0.05 0.01 0.07 30 1 -0.18 0.02 0.05 -0.04 0.04 0.01 0.02 -0.16 -0.13 25 26 27 A A A Frequencies -- 934.7404 942.5394 951.3093 Red. masses -- 2.2192 1.7981 2.3295 Frc consts -- 1.1424 0.9412 1.2421 IR Inten -- 1.3705 22.0256 10.1650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.01 0.00 -0.05 0.02 0.00 2 6 0.06 -0.09 0.03 0.04 0.01 0.10 -0.03 -0.04 -0.07 3 6 -0.01 0.01 0.06 -0.01 -0.05 -0.04 0.02 0.12 -0.02 4 6 -0.12 -0.01 -0.02 -0.09 0.00 0.02 0.12 0.01 0.00 5 6 -0.01 0.02 -0.05 0.00 0.02 0.05 0.04 -0.10 0.04 6 6 0.07 0.13 0.01 0.04 0.02 -0.08 -0.06 -0.02 0.04 7 6 0.02 0.04 -0.02 0.02 0.01 0.00 -0.05 0.02 0.00 8 6 -0.06 0.08 0.03 -0.04 -0.01 0.10 -0.03 -0.04 0.07 9 6 0.01 -0.01 0.05 0.01 0.05 -0.04 0.02 0.12 0.02 10 6 0.11 0.01 -0.02 0.09 0.00 0.02 0.12 0.01 0.00 11 6 0.01 -0.02 -0.04 0.00 -0.02 0.05 0.04 -0.10 -0.04 12 6 -0.07 -0.12 0.00 -0.04 -0.02 -0.08 -0.06 -0.02 -0.04 13 1 0.07 0.13 0.24 0.06 -0.30 -0.25 -0.09 0.22 0.24 14 1 0.01 -0.14 0.11 -0.01 0.16 -0.12 -0.03 -0.15 0.08 15 1 0.05 -0.14 0.08 0.11 0.17 -0.10 -0.09 -0.12 0.07 16 1 0.04 0.15 0.02 -0.02 -0.18 -0.07 0.03 -0.16 -0.02 17 1 0.21 0.04 -0.36 0.05 0.02 -0.01 -0.12 0.02 0.02 18 1 -0.07 -0.10 0.21 -0.06 0.30 -0.25 -0.09 0.22 -0.24 19 1 -0.02 0.01 -0.09 0.03 0.02 0.16 0.02 0.08 0.34 20 1 -0.05 0.12 0.07 -0.11 -0.17 -0.10 -0.09 -0.12 -0.07 21 1 -0.04 -0.11 0.01 0.02 0.18 -0.07 0.03 -0.16 0.02 22 1 -0.19 -0.04 -0.33 -0.05 -0.02 -0.01 -0.12 0.02 -0.02 23 1 0.02 -0.01 -0.10 -0.03 -0.02 0.16 0.02 0.08 -0.34 24 1 -0.14 -0.07 -0.21 -0.12 -0.19 -0.12 0.14 0.22 0.10 25 1 -0.07 -0.14 0.06 0.04 0.21 -0.11 -0.09 -0.07 0.02 26 1 -0.13 -0.17 0.07 0.05 0.13 -0.10 -0.08 -0.03 0.03 27 1 0.12 0.15 0.05 -0.05 -0.13 -0.10 -0.08 -0.03 -0.03 28 1 0.07 0.11 0.05 -0.04 -0.21 -0.11 -0.09 -0.07 -0.02 29 1 0.13 0.07 -0.20 0.12 0.19 -0.12 0.14 0.22 -0.10 30 1 0.00 0.12 0.09 0.01 -0.16 -0.12 -0.03 -0.15 -0.08 28 29 30 A A A Frequencies -- 975.9794 1013.5842 1031.8078 Red. masses -- 2.1598 1.8775 1.8776 Frc consts -- 1.2121 1.1365 1.1777 IR Inten -- 3.1602 14.7749 10.2927 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.07 0.05 -0.05 0.02 -0.06 0.01 2 6 0.00 0.08 -0.03 0.04 0.02 -0.02 -0.08 0.02 -0.02 3 6 0.02 -0.10 0.05 0.01 -0.04 0.07 0.04 0.05 -0.05 4 6 -0.07 0.00 -0.02 -0.05 0.02 -0.06 0.01 -0.07 0.05 5 6 -0.01 0.09 -0.07 0.07 0.01 0.01 -0.06 0.06 -0.02 6 6 0.02 -0.08 0.07 -0.05 -0.07 0.05 0.08 0.02 0.00 7 6 -0.02 -0.02 -0.03 -0.07 0.05 0.05 -0.02 0.06 0.01 8 6 0.00 -0.08 -0.03 0.04 0.02 0.02 0.08 -0.02 -0.02 9 6 -0.02 0.10 0.05 0.01 -0.04 -0.07 -0.04 -0.05 -0.05 10 6 0.07 0.00 -0.02 -0.05 0.02 0.06 -0.01 0.07 0.05 11 6 0.01 -0.09 -0.07 0.07 0.01 -0.01 0.06 -0.06 -0.02 12 6 -0.02 0.08 0.07 -0.05 -0.07 -0.05 -0.08 -0.02 0.00 13 1 0.16 0.05 -0.18 0.29 0.11 -0.12 -0.25 -0.07 0.03 14 1 0.11 0.05 0.02 0.04 -0.04 0.06 -0.02 0.01 -0.03 15 1 0.06 0.01 -0.01 -0.01 -0.06 0.01 -0.01 0.04 -0.02 16 1 0.20 0.36 0.01 0.41 0.14 -0.13 -0.22 0.03 0.09 17 1 0.10 -0.10 0.14 0.02 -0.08 0.14 0.24 -0.08 -0.02 18 1 -0.16 -0.05 -0.18 0.29 0.11 0.12 0.25 0.07 0.03 19 1 -0.10 0.10 0.30 0.09 -0.05 -0.08 -0.17 0.01 -0.01 20 1 -0.06 -0.01 -0.01 -0.01 -0.06 -0.01 0.01 -0.04 -0.02 21 1 -0.20 -0.36 0.01 0.41 0.14 0.13 0.22 -0.03 0.09 22 1 -0.10 0.10 0.14 0.02 -0.08 -0.14 -0.24 0.08 -0.02 23 1 0.10 -0.10 0.30 0.09 -0.05 0.08 0.17 -0.01 -0.01 24 1 -0.07 -0.10 -0.07 -0.04 0.18 -0.19 0.01 -0.37 0.29 25 1 0.07 -0.06 0.05 -0.11 -0.02 0.00 0.08 0.01 0.02 26 1 0.10 -0.09 0.08 -0.08 0.04 0.00 0.07 -0.07 0.03 27 1 -0.10 0.09 0.08 -0.08 0.04 0.00 -0.07 0.07 0.03 28 1 -0.07 0.06 0.05 -0.11 -0.02 0.00 -0.08 -0.01 0.02 29 1 0.07 0.10 -0.07 -0.04 0.18 0.19 -0.01 0.37 0.29 30 1 -0.11 -0.05 0.02 0.04 -0.04 -0.06 0.02 -0.01 -0.03 31 32 33 A A A Frequencies -- 1043.1824 1064.4882 1071.6243 Red. masses -- 2.0858 1.8547 1.9886 Frc consts -- 1.3374 1.2382 1.3455 IR Inten -- 13.9288 0.0029 1.7506 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.00 -0.02 0.04 0.05 0.04 0.03 0.06 2 6 0.10 -0.04 0.06 0.01 -0.05 -0.04 0.02 -0.07 -0.04 3 6 -0.09 -0.04 0.03 0.00 0.04 0.08 -0.03 0.04 0.07 4 6 0.01 0.05 -0.04 -0.02 -0.06 -0.07 -0.01 -0.07 -0.06 5 6 0.00 -0.05 0.02 0.00 0.07 0.06 -0.02 0.08 0.05 6 6 -0.05 0.05 -0.05 0.01 -0.04 -0.07 0.03 -0.02 -0.08 7 6 0.10 -0.01 0.00 0.02 -0.04 0.05 0.04 0.03 -0.06 8 6 0.10 -0.04 -0.06 -0.01 0.05 -0.04 0.02 -0.07 0.04 9 6 -0.09 -0.04 -0.03 0.00 -0.04 0.08 -0.03 0.04 -0.07 10 6 0.01 0.05 0.04 0.02 0.06 -0.07 -0.01 -0.07 0.06 11 6 0.00 -0.05 -0.02 0.00 -0.07 0.06 -0.02 0.08 -0.05 12 6 -0.05 0.05 0.05 -0.01 0.04 -0.07 0.03 -0.02 0.08 13 1 0.06 -0.07 0.03 0.06 0.08 0.06 -0.03 0.05 0.12 14 1 -0.08 -0.01 0.00 -0.23 -0.09 0.02 -0.33 -0.08 -0.02 15 1 -0.04 -0.04 0.03 -0.18 -0.02 -0.07 -0.20 0.02 -0.10 16 1 -0.08 -0.12 -0.01 0.16 -0.01 -0.10 0.01 -0.06 -0.05 17 1 -0.21 0.13 -0.09 0.18 -0.12 0.17 0.16 -0.09 0.14 18 1 0.06 -0.07 -0.03 -0.06 -0.08 0.06 -0.03 0.05 -0.12 19 1 -0.29 0.04 0.02 -0.27 0.07 0.00 0.25 -0.07 -0.01 20 1 -0.04 -0.04 -0.03 0.18 0.02 -0.07 -0.20 0.02 0.10 21 1 -0.08 -0.12 0.01 -0.16 0.01 -0.10 0.01 -0.06 0.05 22 1 -0.21 0.13 0.09 -0.18 0.12 0.17 0.16 -0.09 -0.14 23 1 -0.29 0.04 -0.02 0.27 -0.07 0.00 0.25 -0.07 0.01 24 1 0.01 0.38 -0.23 0.01 0.01 0.09 0.02 -0.02 0.14 25 1 -0.09 0.00 -0.02 -0.19 0.12 -0.05 -0.13 0.15 -0.06 26 1 -0.17 0.12 -0.08 -0.11 0.24 -0.16 -0.07 0.23 -0.15 27 1 -0.17 0.12 0.08 0.11 -0.24 -0.16 -0.07 0.23 0.15 28 1 -0.09 0.00 0.02 0.19 -0.12 -0.05 -0.13 0.15 0.06 29 1 0.01 0.38 0.23 -0.01 -0.01 0.09 0.02 -0.02 -0.14 30 1 -0.08 -0.01 0.00 0.23 0.09 0.02 -0.33 -0.08 0.02 34 35 36 A A A Frequencies -- 1108.8777 1112.9326 1125.9544 Red. masses -- 1.1234 1.1500 1.1770 Frc consts -- 0.8139 0.8393 0.8792 IR Inten -- 1.8495 7.4886 4.1687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.01 0.02 0.03 0.01 0.00 -0.01 2 6 -0.02 0.03 0.02 -0.02 0.02 0.02 0.00 0.00 0.01 3 6 0.02 -0.01 -0.04 0.01 0.00 -0.04 -0.01 0.00 0.04 4 6 0.00 -0.01 0.02 0.00 -0.02 0.02 0.02 0.02 -0.03 5 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 -0.02 0.02 6 6 0.01 -0.01 -0.02 0.01 -0.01 -0.03 0.04 -0.01 -0.03 7 6 0.00 -0.01 0.02 0.01 0.02 -0.03 0.01 0.00 0.01 8 6 0.02 -0.03 0.02 -0.02 0.02 -0.02 0.00 0.00 -0.01 9 6 -0.02 0.01 -0.04 0.01 0.00 0.04 -0.01 0.00 -0.04 10 6 0.00 0.01 0.02 0.00 -0.02 -0.02 0.02 0.02 0.03 11 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 -0.02 -0.02 12 6 -0.01 0.01 -0.02 0.01 -0.01 0.03 0.04 -0.01 0.03 13 1 -0.09 -0.09 -0.05 -0.13 -0.10 -0.02 0.06 0.02 -0.02 14 1 0.33 -0.05 0.11 0.28 -0.05 0.10 0.09 -0.08 0.11 15 1 0.03 -0.19 0.14 0.01 -0.21 0.14 -0.05 0.19 -0.15 16 1 0.11 0.07 -0.03 0.06 0.05 -0.01 0.24 0.09 -0.08 17 1 0.22 -0.12 0.08 0.27 -0.14 0.11 -0.13 0.08 -0.06 18 1 0.09 0.09 -0.05 -0.13 -0.10 0.02 0.06 0.02 0.02 19 1 0.21 -0.06 -0.09 -0.19 0.06 0.08 -0.28 0.09 0.13 20 1 -0.03 0.19 0.14 0.01 -0.20 -0.14 -0.05 0.19 0.15 21 1 -0.11 -0.07 -0.03 0.06 0.05 0.01 0.24 0.09 0.08 22 1 -0.22 0.12 0.08 0.27 -0.14 -0.11 -0.13 0.08 0.06 23 1 -0.21 0.06 -0.09 -0.19 0.06 -0.08 -0.29 0.09 -0.13 24 1 0.00 0.05 -0.04 0.00 0.04 -0.03 0.02 -0.25 0.23 25 1 -0.20 -0.10 0.05 -0.17 -0.08 0.04 -0.24 -0.09 0.04 26 1 -0.24 0.16 -0.11 -0.26 0.18 -0.12 0.11 -0.01 -0.01 27 1 0.24 -0.16 -0.11 -0.26 0.18 0.12 0.11 -0.01 0.01 28 1 0.20 0.10 0.05 -0.17 -0.08 -0.04 -0.24 -0.09 -0.04 29 1 0.00 -0.05 -0.04 0.00 0.04 0.03 0.02 -0.25 -0.23 30 1 -0.33 0.05 0.11 0.28 -0.05 -0.10 0.09 -0.08 -0.11 37 38 39 A A A Frequencies -- 1126.1193 1161.9436 1162.4977 Red. masses -- 1.1485 1.1642 1.1539 Frc consts -- 0.8581 0.9261 0.9187 IR Inten -- 0.6064 0.8359 0.6186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 0.02 -0.01 0.01 -0.02 0.02 2 6 -0.01 0.00 0.01 0.02 0.01 0.00 -0.02 -0.01 0.00 3 6 0.00 0.00 0.04 -0.02 0.01 0.03 0.02 -0.01 -0.03 4 6 0.01 0.02 -0.03 0.00 -0.01 -0.04 0.00 0.01 0.04 5 6 -0.03 -0.02 0.02 -0.02 -0.01 0.00 0.01 0.01 0.01 6 6 0.03 -0.01 -0.02 0.03 -0.02 0.03 -0.02 0.01 -0.04 7 6 0.01 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.02 8 6 0.01 0.00 0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.00 9 6 0.00 0.00 0.04 0.02 -0.01 0.03 0.02 -0.01 0.03 10 6 -0.01 -0.02 -0.03 0.00 0.01 -0.04 0.00 0.01 -0.04 11 6 0.03 0.02 0.02 0.02 0.01 0.00 0.01 0.01 -0.01 12 6 -0.04 0.01 -0.02 -0.03 0.02 0.03 -0.02 0.01 0.04 13 1 0.08 0.03 -0.03 0.26 0.11 -0.09 -0.27 -0.11 0.10 14 1 0.07 -0.07 0.09 0.06 -0.06 0.08 -0.04 0.06 -0.07 15 1 -0.04 0.22 -0.16 -0.08 0.07 -0.09 0.07 -0.09 0.11 16 1 0.24 0.09 -0.07 -0.32 -0.17 0.08 0.30 0.16 -0.07 17 1 -0.14 0.08 -0.07 0.26 -0.14 0.09 -0.26 0.14 -0.09 18 1 -0.08 -0.03 -0.03 -0.26 -0.11 -0.09 -0.27 -0.11 -0.10 19 1 0.26 -0.08 -0.13 0.24 -0.08 -0.14 0.23 -0.07 -0.14 20 1 0.04 -0.22 -0.16 0.08 -0.07 -0.09 0.07 -0.09 -0.11 21 1 -0.24 -0.09 -0.07 0.32 0.17 0.08 0.30 0.16 0.07 22 1 0.14 -0.08 -0.07 -0.26 0.14 0.09 -0.26 0.14 0.09 23 1 -0.26 0.08 -0.13 -0.24 0.08 -0.14 0.23 -0.07 0.14 24 1 0.01 -0.28 0.24 0.00 -0.01 0.01 0.00 0.05 -0.03 25 1 -0.20 -0.09 0.04 0.20 0.08 -0.04 -0.22 -0.07 0.04 26 1 0.13 -0.03 0.00 -0.05 -0.02 0.02 0.07 0.03 -0.03 27 1 -0.13 0.03 0.00 0.05 0.03 0.02 0.07 0.03 0.03 28 1 0.20 0.09 0.04 -0.20 -0.08 -0.04 -0.22 -0.07 -0.04 29 1 -0.01 0.28 0.24 0.00 0.01 0.01 0.00 0.05 0.03 30 1 -0.07 0.07 0.09 -0.06 0.06 0.08 -0.04 0.06 0.07 40 41 42 A A A Frequencies -- 1177.1111 1178.2090 1192.3968 Red. masses -- 1.3252 1.3759 1.5163 Frc consts -- 1.0818 1.1253 1.2702 IR Inten -- 1.3459 1.6533 0.0057 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.02 -0.03 -0.01 0.00 -0.01 0.01 2 6 0.01 -0.02 -0.01 0.00 0.02 0.00 -0.03 0.00 0.01 3 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.02 0.01 0.04 4 6 0.01 0.04 0.05 0.00 -0.04 -0.04 -0.03 -0.05 -0.05 5 6 0.03 -0.06 -0.06 -0.04 0.06 0.06 0.08 0.02 -0.02 6 6 -0.02 0.01 0.02 0.04 -0.01 -0.03 -0.08 0.03 0.02 7 6 0.01 0.02 -0.01 -0.02 0.03 -0.01 0.00 0.01 0.01 8 6 0.01 -0.02 0.01 0.00 -0.02 0.00 0.03 0.00 0.01 9 6 -0.01 0.00 0.01 0.00 0.00 0.01 -0.02 -0.01 0.04 10 6 0.01 0.04 -0.05 0.00 0.04 -0.04 0.03 0.05 -0.05 11 6 0.03 -0.06 0.06 0.04 -0.06 0.06 -0.08 -0.02 -0.02 12 6 -0.02 0.01 -0.02 -0.04 0.01 -0.03 0.08 -0.03 0.02 13 1 0.01 0.00 0.01 -0.06 -0.03 0.00 -0.21 -0.08 0.07 14 1 -0.28 0.09 -0.15 0.24 -0.09 0.14 0.34 -0.14 0.22 15 1 0.10 0.19 -0.07 -0.10 -0.18 0.07 -0.05 0.13 -0.16 16 1 0.13 0.10 -0.01 -0.12 -0.08 0.01 0.04 -0.02 -0.03 17 1 0.11 -0.05 0.00 -0.16 0.08 -0.01 -0.12 0.06 -0.05 18 1 0.01 0.00 -0.01 0.06 0.03 0.00 0.21 0.08 0.07 19 1 0.01 0.00 -0.04 0.01 0.00 -0.02 -0.05 0.01 -0.02 20 1 0.10 0.19 0.07 0.10 0.18 0.07 0.05 -0.13 -0.16 21 1 0.13 0.10 0.01 0.12 0.08 0.01 -0.04 0.02 -0.03 22 1 0.11 -0.05 0.00 0.16 -0.08 -0.01 0.12 -0.06 -0.05 23 1 0.01 0.00 0.04 -0.01 0.00 -0.02 0.05 -0.01 -0.02 24 1 -0.01 -0.24 0.11 0.02 0.25 -0.11 -0.01 -0.11 0.06 25 1 0.08 -0.13 0.03 -0.13 0.11 -0.02 0.31 0.17 -0.09 26 1 -0.40 0.16 -0.08 0.40 -0.16 0.08 -0.11 0.06 -0.01 27 1 -0.40 0.16 0.08 -0.40 0.16 0.08 0.11 -0.06 -0.01 28 1 0.08 -0.13 -0.03 0.13 -0.11 -0.02 -0.32 -0.17 -0.09 29 1 -0.01 -0.24 -0.11 -0.02 -0.25 -0.11 0.01 0.11 0.06 30 1 -0.28 0.09 0.15 -0.24 0.09 0.14 -0.34 0.14 0.22 43 44 45 A A A Frequencies -- 1193.8413 1212.7299 1215.8459 Red. masses -- 1.4130 1.4724 1.4188 Frc consts -- 1.1866 1.2759 1.2358 IR Inten -- 0.7917 0.9324 0.1346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.03 -0.03 0.02 -0.01 -0.01 0.03 2 6 0.02 -0.01 -0.01 -0.02 0.01 -0.01 -0.04 0.01 -0.01 3 6 -0.02 0.00 -0.04 0.02 -0.02 0.05 0.03 -0.02 0.04 4 6 0.03 0.03 0.05 0.01 0.08 -0.03 0.01 0.08 -0.03 5 6 -0.07 -0.01 0.02 -0.04 -0.06 -0.01 -0.04 -0.06 0.00 6 6 0.07 -0.03 -0.01 0.04 0.01 -0.02 0.03 0.00 -0.02 7 6 -0.02 0.02 0.01 -0.03 0.03 0.02 -0.01 -0.01 -0.03 8 6 0.02 -0.01 0.01 0.02 -0.01 -0.01 -0.04 0.01 0.01 9 6 -0.02 0.00 0.04 -0.02 0.02 0.05 0.03 -0.02 -0.04 10 6 0.03 0.03 -0.05 -0.01 -0.08 -0.03 0.01 0.08 0.03 11 6 -0.07 -0.01 -0.02 0.04 0.06 -0.01 -0.04 -0.06 0.00 12 6 0.07 -0.03 0.01 -0.04 -0.01 -0.02 0.03 0.00 0.02 13 1 0.24 0.09 -0.08 -0.12 -0.04 0.03 -0.06 -0.01 0.01 14 1 -0.31 0.14 -0.21 0.17 -0.01 0.09 0.19 0.01 0.08 15 1 0.05 -0.16 0.17 0.03 0.33 -0.21 0.04 0.30 -0.19 16 1 -0.03 0.01 0.02 -0.19 -0.09 0.05 -0.18 -0.10 0.05 17 1 0.14 -0.07 0.06 0.08 -0.03 0.02 0.13 -0.06 0.04 18 1 0.24 0.09 0.08 0.12 0.04 0.03 -0.06 -0.01 -0.01 19 1 -0.06 0.02 0.00 -0.27 0.09 0.13 0.29 -0.09 -0.12 20 1 0.05 -0.16 -0.17 -0.03 -0.33 -0.21 0.04 0.30 0.19 21 1 -0.03 0.01 -0.02 0.19 0.09 0.05 -0.18 -0.10 -0.05 22 1 0.14 -0.07 -0.06 -0.08 0.03 0.02 0.13 -0.06 -0.04 23 1 -0.06 0.02 0.00 0.27 -0.09 0.13 0.29 -0.09 0.12 24 1 0.01 0.09 -0.05 0.00 0.18 -0.12 0.00 0.18 -0.13 25 1 -0.29 -0.14 0.09 -0.19 -0.15 0.04 -0.23 -0.17 0.06 26 1 0.17 -0.09 0.03 -0.12 0.01 -0.03 -0.05 -0.01 -0.02 27 1 0.17 -0.09 -0.03 0.12 -0.01 -0.03 -0.05 -0.01 0.02 28 1 -0.29 -0.14 -0.09 0.19 0.15 0.04 -0.23 -0.17 -0.06 29 1 0.01 0.09 0.05 0.00 -0.18 -0.12 0.00 0.18 0.13 30 1 -0.31 0.14 0.21 -0.17 0.01 0.09 0.19 0.01 -0.08 46 47 48 A A A Frequencies -- 1255.5069 1258.2660 1261.6438 Red. masses -- 1.6319 1.8367 1.3452 Frc consts -- 1.5156 1.7133 1.2616 IR Inten -- 1.3421 3.0001 28.9427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.02 0.00 0.02 -0.04 -0.05 -0.02 0.01 2 6 0.00 -0.01 0.01 0.07 0.00 0.00 -0.07 -0.01 0.01 3 6 -0.03 0.03 -0.03 -0.06 0.04 -0.03 0.03 -0.02 0.03 4 6 -0.01 -0.05 0.05 0.00 -0.07 0.07 0.00 0.04 -0.03 5 6 0.08 0.02 -0.02 0.08 0.04 -0.03 -0.02 -0.02 0.02 6 6 -0.09 0.01 0.00 -0.08 0.01 0.00 -0.01 -0.01 0.03 7 6 0.07 -0.02 -0.02 0.00 0.02 0.04 0.05 0.02 0.01 8 6 0.00 0.01 0.01 0.07 0.00 0.00 0.07 0.01 0.01 9 6 0.03 -0.03 -0.03 -0.06 0.04 0.03 -0.03 0.02 0.03 10 6 0.01 0.05 0.05 0.00 -0.07 -0.07 0.00 -0.04 -0.03 11 6 -0.08 -0.02 -0.02 0.08 0.04 0.03 0.02 0.02 0.02 12 6 0.09 -0.01 0.00 -0.08 0.01 0.00 0.01 0.01 0.03 13 1 0.07 0.02 -0.02 -0.11 -0.06 0.05 0.18 0.08 -0.08 14 1 0.11 0.03 0.03 -0.02 -0.15 0.07 0.14 0.28 -0.08 15 1 0.06 0.23 -0.14 0.02 0.30 -0.19 0.06 -0.13 0.10 16 1 -0.04 -0.07 0.00 -0.05 -0.04 0.00 0.00 0.00 0.01 17 1 0.26 -0.16 0.00 0.19 -0.12 0.06 0.04 -0.02 -0.31 18 1 -0.07 -0.02 -0.02 -0.11 -0.06 -0.05 -0.18 -0.08 -0.08 19 1 -0.09 0.02 -0.05 -0.07 0.03 -0.10 -0.19 0.07 -0.25 20 1 -0.06 -0.23 -0.14 0.02 0.30 0.19 -0.06 0.13 0.10 21 1 0.04 0.07 0.00 -0.05 -0.04 0.00 0.00 0.00 0.01 22 1 -0.26 0.16 0.00 0.19 -0.12 -0.06 -0.04 0.02 -0.31 23 1 0.09 -0.02 -0.05 -0.07 0.03 0.10 0.19 -0.07 -0.25 24 1 -0.01 0.05 -0.04 -0.01 0.05 -0.06 0.01 0.00 0.07 25 1 -0.27 -0.20 0.10 -0.26 -0.20 0.11 0.05 0.06 -0.03 26 1 0.36 -0.08 0.07 0.26 -0.11 0.07 0.14 0.25 -0.05 27 1 -0.36 0.08 0.07 0.26 -0.11 -0.07 -0.14 -0.25 -0.05 28 1 0.27 0.20 0.10 -0.26 -0.20 -0.11 -0.05 -0.06 -0.03 29 1 0.01 -0.05 -0.04 -0.01 0.05 0.06 -0.01 0.00 0.07 30 1 -0.11 -0.03 0.03 -0.02 -0.15 -0.07 -0.14 -0.28 -0.08 49 50 51 A A A Frequencies -- 1265.9952 1266.1451 1270.6197 Red. masses -- 1.1757 1.1053 1.1552 Frc consts -- 1.1102 1.0440 1.0989 IR Inten -- 3.8820 60.3553 16.1416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.01 -0.01 0.02 -0.01 -0.01 0.01 0.05 0.02 -0.04 4 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.02 5 6 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.02 0.00 0.01 6 6 0.00 0.04 -0.05 -0.02 -0.03 0.05 0.01 -0.01 0.02 7 6 0.04 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 9 6 -0.01 0.01 0.02 -0.01 -0.01 -0.01 0.05 0.02 0.04 10 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 11 6 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.02 0.00 -0.01 12 6 0.00 -0.04 -0.05 -0.02 -0.04 -0.05 0.01 -0.01 -0.02 13 1 0.09 0.04 -0.04 0.01 0.01 -0.01 0.01 0.01 0.00 14 1 0.10 0.22 -0.06 0.06 0.13 -0.03 -0.18 -0.41 0.10 15 1 -0.02 -0.06 0.04 0.06 0.01 0.00 0.03 -0.02 0.01 16 1 0.04 0.01 0.00 -0.03 0.01 0.02 -0.01 -0.07 -0.04 17 1 -0.06 0.04 0.41 0.11 -0.07 -0.45 0.01 0.00 -0.15 18 1 -0.09 -0.04 -0.04 0.01 0.00 0.01 0.01 0.01 0.00 19 1 -0.12 0.05 -0.21 0.05 -0.03 0.13 -0.16 0.09 -0.43 20 1 0.02 0.06 0.04 0.06 0.01 0.00 0.03 -0.02 -0.01 21 1 -0.04 -0.01 0.00 -0.03 0.01 -0.02 -0.01 -0.07 0.04 22 1 0.06 -0.04 0.40 0.11 -0.07 0.45 0.01 0.00 0.15 23 1 0.12 -0.05 -0.21 0.06 -0.03 -0.13 -0.16 0.09 0.43 24 1 -0.01 -0.07 0.00 0.02 0.05 0.05 0.00 0.04 0.00 25 1 0.00 0.03 -0.02 -0.02 0.00 0.00 0.07 -0.02 0.03 26 1 -0.16 -0.38 0.09 0.23 0.40 -0.09 0.02 0.14 -0.04 27 1 0.15 0.38 0.09 0.23 0.40 0.09 0.02 0.14 0.04 28 1 0.00 -0.03 -0.02 -0.02 -0.01 0.00 0.07 -0.02 -0.03 29 1 0.01 0.07 0.00 0.02 0.05 -0.05 0.00 0.04 0.00 30 1 -0.10 -0.22 -0.06 0.06 0.13 0.03 -0.18 -0.41 -0.10 52 53 54 A A A Frequencies -- 1275.6045 1288.6448 1288.9971 Red. masses -- 1.7469 1.0951 1.1181 Frc consts -- 1.6748 1.0715 1.0946 IR Inten -- 20.7739 40.5923 1.9414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 2 6 -0.10 -0.01 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 3 6 0.10 0.02 -0.04 0.00 0.00 0.01 0.02 0.00 -0.01 4 6 -0.02 0.05 -0.04 -0.03 -0.01 -0.02 0.03 0.02 0.02 5 6 0.01 -0.01 0.02 -0.02 0.04 0.00 0.03 -0.04 0.00 6 6 -0.02 0.02 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 7 6 0.07 0.03 0.01 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.10 0.01 0.01 0.00 0.00 0.00 0.02 0.00 0.00 9 6 -0.10 -0.02 -0.04 0.00 0.00 -0.01 -0.02 0.00 -0.01 10 6 0.02 -0.05 -0.04 -0.03 -0.01 0.02 -0.03 -0.02 0.02 11 6 -0.01 0.01 0.02 -0.02 0.04 0.00 -0.03 0.04 0.00 12 6 0.02 -0.02 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 13 1 0.23 0.10 -0.09 0.00 0.00 0.00 0.05 0.02 -0.02 14 1 -0.13 -0.36 0.08 0.01 0.05 -0.02 -0.02 -0.07 0.02 15 1 0.11 -0.10 0.08 0.34 0.00 0.01 -0.30 -0.02 0.00 16 1 0.01 -0.13 -0.07 0.07 -0.26 -0.23 -0.09 0.26 0.25 17 1 0.02 -0.01 0.06 -0.02 0.01 0.05 0.03 -0.01 -0.03 18 1 -0.23 -0.10 -0.09 0.00 0.00 0.00 -0.05 -0.02 -0.02 19 1 0.07 -0.07 0.40 0.01 -0.01 0.06 0.01 -0.01 0.07 20 1 -0.11 0.10 0.08 0.34 0.00 -0.01 0.30 0.02 0.00 21 1 -0.01 0.13 -0.07 0.07 -0.26 0.23 0.09 -0.26 0.25 22 1 -0.02 0.01 0.06 -0.02 0.01 -0.05 -0.03 0.01 -0.03 23 1 -0.07 0.07 0.40 0.01 -0.01 -0.06 -0.01 0.01 0.07 24 1 0.00 0.01 0.06 0.06 0.19 0.28 -0.05 -0.20 -0.24 25 1 0.04 -0.05 0.05 0.17 -0.23 0.21 -0.20 0.24 -0.22 26 1 0.03 -0.09 0.03 -0.03 -0.04 0.01 0.04 0.01 0.00 27 1 -0.03 0.09 0.03 -0.03 -0.04 -0.01 -0.04 -0.01 0.00 28 1 -0.04 0.05 0.05 0.17 -0.23 -0.21 0.20 -0.24 -0.22 29 1 0.00 -0.01 0.06 0.06 0.19 -0.28 0.05 0.20 -0.24 30 1 0.13 0.36 0.08 0.01 0.05 0.02 0.02 0.07 0.02 55 56 57 A A A Frequencies -- 1293.0358 1294.1248 1305.5549 Red. masses -- 1.2314 1.1470 1.4986 Frc consts -- 1.2130 1.1318 1.5049 IR Inten -- 10.3605 8.5979 0.0747 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.02 0.00 0.00 0.01 -0.03 0.03 2 6 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.02 3 6 0.03 0.00 0.01 0.01 -0.01 0.01 -0.04 0.05 -0.05 4 6 -0.05 0.00 -0.04 -0.05 -0.01 -0.03 0.00 -0.07 0.05 5 6 0.05 -0.03 0.00 0.04 -0.03 0.00 0.02 0.03 -0.03 6 6 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.05 -0.02 0.01 7 6 0.01 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.03 0.03 8 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 0.01 0.02 9 6 0.03 0.00 -0.01 -0.01 0.01 0.01 0.04 -0.05 -0.05 10 6 -0.05 0.00 0.04 0.05 0.01 -0.03 0.00 0.07 0.05 11 6 0.05 -0.03 0.00 -0.04 0.03 0.00 -0.02 -0.03 -0.03 12 6 -0.03 0.01 0.01 0.01 0.00 0.00 -0.05 0.02 0.01 13 1 0.03 0.02 -0.01 -0.04 -0.02 0.02 0.39 0.14 -0.13 14 1 -0.07 -0.03 -0.02 -0.06 -0.01 -0.02 0.13 -0.05 0.07 15 1 0.36 -0.04 0.04 0.39 -0.01 0.02 0.06 0.13 -0.09 16 1 -0.15 0.17 0.23 -0.13 0.17 0.21 -0.06 0.07 0.06 17 1 0.04 -0.02 0.05 0.02 -0.01 0.03 -0.30 0.16 -0.05 18 1 0.03 0.02 0.01 0.04 0.02 0.02 -0.39 -0.14 -0.13 19 1 -0.07 0.03 -0.01 0.07 -0.02 -0.02 -0.11 0.02 0.02 20 1 0.36 -0.04 -0.04 -0.39 0.01 0.02 -0.06 -0.13 -0.09 21 1 -0.15 0.17 -0.23 0.13 -0.17 0.21 0.06 -0.07 0.06 22 1 0.04 -0.02 -0.05 -0.02 0.01 0.03 0.30 -0.16 -0.05 23 1 -0.07 0.03 0.01 -0.07 0.02 -0.02 0.11 -0.02 0.02 24 1 0.04 0.10 0.31 0.05 0.16 0.33 0.02 0.13 -0.01 25 1 -0.23 0.19 -0.19 -0.19 0.18 -0.18 -0.08 -0.01 -0.01 26 1 0.04 -0.06 0.02 0.01 -0.04 0.01 -0.24 0.09 -0.07 27 1 0.04 -0.06 -0.02 -0.01 0.04 0.01 0.24 -0.09 -0.07 28 1 -0.23 0.19 0.19 0.19 -0.18 -0.18 0.08 0.01 -0.01 29 1 0.04 0.10 -0.31 -0.05 -0.16 0.33 -0.02 -0.13 -0.01 30 1 -0.07 -0.03 0.02 0.06 0.01 -0.02 -0.13 0.05 0.07 58 59 60 A A A Frequencies -- 1306.2808 1309.8098 1318.6693 Red. masses -- 1.4887 1.8410 1.7000 Frc consts -- 1.4967 1.8609 1.7416 IR Inten -- 4.6473 16.2616 0.1172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.03 0.04 -0.04 0.05 0.08 -0.03 0.02 2 6 -0.03 -0.02 0.02 -0.07 0.00 -0.01 -0.01 0.02 -0.02 3 6 -0.04 0.05 -0.05 0.06 -0.02 0.02 0.04 -0.03 0.04 4 6 0.00 -0.07 0.05 -0.02 0.05 -0.02 -0.04 0.03 -0.02 5 6 0.02 0.03 -0.03 0.10 0.05 -0.01 0.11 0.07 -0.02 6 6 0.05 -0.02 0.01 -0.07 0.02 -0.02 -0.02 -0.02 0.00 7 6 0.00 -0.03 -0.03 0.04 -0.04 -0.05 -0.08 0.03 0.02 8 6 -0.03 -0.02 -0.02 -0.07 0.00 0.01 0.01 -0.02 -0.02 9 6 -0.04 0.05 0.05 0.06 -0.02 -0.02 -0.04 0.03 0.04 10 6 0.00 -0.07 -0.05 -0.02 0.05 0.02 0.04 -0.03 -0.02 11 6 0.02 0.03 0.03 0.10 0.05 0.01 -0.11 -0.07 -0.02 12 6 0.05 -0.02 -0.01 -0.07 0.02 0.02 0.02 0.02 0.00 13 1 0.40 0.15 -0.13 0.23 0.11 -0.08 0.02 0.02 -0.02 14 1 0.13 -0.05 0.07 -0.06 0.05 -0.05 -0.12 0.08 -0.08 15 1 0.08 0.13 -0.09 -0.15 -0.13 0.10 -0.08 -0.10 0.08 16 1 -0.07 0.07 0.06 -0.20 -0.27 -0.05 -0.32 -0.26 0.02 17 1 -0.29 0.15 -0.06 -0.05 0.02 -0.02 -0.17 0.07 -0.03 18 1 0.40 0.15 0.13 0.23 0.11 0.08 -0.02 -0.02 -0.02 19 1 0.11 -0.02 -0.03 -0.06 0.02 0.05 0.13 -0.03 -0.10 20 1 0.08 0.13 0.09 -0.15 -0.13 -0.10 0.08 0.10 0.08 21 1 -0.07 0.07 -0.06 -0.20 -0.27 0.05 0.32 0.26 0.02 22 1 -0.29 0.15 0.06 -0.05 0.02 0.02 0.17 -0.07 -0.03 23 1 0.11 -0.02 0.03 -0.06 0.02 -0.05 -0.13 0.03 -0.10 24 1 0.02 0.13 -0.01 -0.06 -0.29 -0.07 -0.05 -0.23 -0.01 25 1 -0.10 -0.01 -0.02 -0.19 -0.22 0.15 -0.25 -0.21 0.13 26 1 -0.22 0.10 -0.07 0.04 0.04 -0.01 -0.06 0.07 -0.04 27 1 -0.22 0.10 0.07 0.04 0.04 0.01 0.06 -0.07 -0.04 28 1 -0.10 -0.01 0.02 -0.19 -0.22 -0.15 0.25 0.21 0.13 29 1 0.02 0.13 0.01 -0.06 -0.29 0.07 0.05 0.23 -0.01 30 1 0.13 -0.05 -0.07 -0.06 0.05 0.05 0.12 -0.08 -0.08 61 62 63 A A A Frequencies -- 1339.1643 1339.3005 1347.5890 Red. masses -- 1.6860 1.6953 1.8357 Frc consts -- 1.7815 1.7917 1.9641 IR Inten -- 13.8771 6.7095 48.9806 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.01 0.02 -0.01 -0.06 0.05 -0.06 2 6 -0.05 0.01 -0.02 0.05 -0.01 0.01 0.05 0.01 -0.01 3 6 0.13 -0.01 0.04 -0.13 0.01 -0.04 0.01 -0.02 0.03 4 6 -0.03 -0.08 0.04 0.02 0.07 -0.04 -0.02 0.01 -0.01 5 6 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.05 0.05 -0.02 6 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.09 -0.08 0.06 7 6 0.00 -0.01 -0.01 0.01 -0.02 -0.01 -0.06 0.05 0.06 8 6 -0.05 0.01 0.02 -0.06 0.01 0.01 0.05 0.01 0.01 9 6 0.13 -0.01 -0.04 0.13 -0.01 -0.04 0.01 -0.02 -0.03 10 6 -0.03 -0.07 -0.04 -0.02 -0.08 -0.04 -0.02 0.01 0.01 11 6 -0.02 0.01 0.01 -0.02 0.01 0.01 0.05 0.05 0.02 12 6 0.01 0.00 0.00 0.00 0.01 0.01 0.09 -0.08 -0.06 13 1 -0.07 0.00 0.01 0.04 -0.01 0.00 -0.32 -0.13 0.10 14 1 -0.23 0.10 -0.13 0.22 -0.09 0.13 -0.07 0.03 -0.04 15 1 -0.01 0.22 -0.16 0.01 -0.22 0.15 0.00 -0.03 0.02 16 1 0.07 0.07 -0.01 -0.09 -0.08 0.02 -0.32 -0.12 0.10 17 1 -0.02 0.02 -0.01 0.00 -0.01 0.01 -0.28 0.13 -0.01 18 1 -0.07 0.00 -0.01 -0.05 0.01 0.00 -0.32 -0.13 -0.10 19 1 -0.29 0.10 0.22 -0.29 0.10 0.22 -0.08 0.01 0.04 20 1 -0.01 0.22 0.15 -0.01 0.23 0.16 0.00 -0.03 -0.02 21 1 0.07 0.07 0.01 0.09 0.08 0.02 -0.32 -0.12 -0.10 22 1 -0.02 0.02 0.01 0.00 0.01 0.01 -0.28 0.13 0.01 23 1 -0.30 0.11 -0.22 0.28 -0.10 0.21 -0.08 0.01 -0.04 24 1 -0.02 0.29 -0.27 0.02 -0.29 0.26 -0.02 -0.07 0.02 25 1 0.04 0.02 -0.02 -0.06 -0.03 0.02 -0.20 -0.09 0.04 26 1 -0.03 0.01 -0.01 0.01 0.00 0.00 -0.20 0.05 -0.04 27 1 -0.03 0.01 0.01 -0.01 0.00 0.00 -0.20 0.05 0.04 28 1 0.04 0.02 0.02 0.06 0.03 0.02 -0.20 -0.09 -0.04 29 1 -0.02 0.28 0.26 -0.02 0.30 0.27 -0.02 -0.07 -0.02 30 1 -0.22 0.09 0.13 -0.22 0.09 0.13 -0.07 0.03 0.04 64 65 66 A A A Frequencies -- 1381.1580 1797.1713 1815.7037 Red. masses -- 3.4992 9.8283 10.0104 Frc consts -- 3.9329 18.7029 19.4442 IR Inten -- 5.9900 1.8715 0.1362 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.11 0.10 0.20 0.29 -0.28 -0.29 -0.29 0.25 2 6 0.00 0.03 -0.02 -0.28 -0.26 0.23 0.25 0.25 -0.22 3 6 -0.05 0.01 -0.01 0.04 0.02 -0.01 -0.03 -0.01 0.01 4 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.12 0.10 -0.07 0.00 -0.03 0.03 0.00 0.03 -0.03 7 6 -0.24 0.11 0.10 0.20 0.29 0.27 0.29 0.29 0.25 8 6 0.00 -0.03 -0.02 -0.28 -0.26 -0.23 -0.25 -0.25 -0.22 9 6 0.05 -0.01 -0.01 0.04 0.02 0.01 0.03 0.01 0.01 10 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.12 -0.10 -0.07 0.00 -0.03 -0.03 0.00 -0.03 -0.03 13 1 0.36 0.14 -0.13 0.11 -0.11 0.09 -0.12 0.10 -0.10 14 1 0.02 0.00 0.01 0.08 0.02 0.05 -0.08 -0.02 -0.05 15 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.23 0.06 -0.11 -0.02 0.00 0.01 0.02 0.00 -0.01 17 1 0.27 -0.13 -0.01 0.11 -0.03 0.10 -0.11 0.03 -0.09 18 1 -0.36 -0.14 -0.13 0.11 -0.11 -0.09 0.12 -0.10 -0.10 19 1 -0.01 0.01 0.00 0.13 -0.07 0.00 0.11 -0.07 0.00 20 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.23 -0.06 -0.11 -0.02 0.00 -0.01 -0.02 0.00 -0.01 22 1 -0.27 0.13 -0.01 0.11 -0.03 -0.10 0.11 -0.03 -0.09 23 1 0.01 -0.01 0.00 0.13 -0.07 0.00 -0.11 0.07 0.00 24 1 0.01 -0.01 0.04 0.00 0.01 -0.02 0.00 -0.01 0.02 25 1 0.14 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.19 0.00 0.03 0.06 -0.08 0.01 -0.06 0.06 0.00 27 1 -0.19 0.00 0.03 0.06 -0.08 -0.01 0.06 -0.06 0.00 28 1 -0.14 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.01 0.04 0.00 0.01 0.02 0.00 0.01 0.02 30 1 -0.02 0.00 0.01 0.08 0.02 -0.05 0.08 0.02 -0.05 67 68 69 A A A Frequencies -- 2663.4265 2663.6342 2665.3611 Red. masses -- 1.0777 1.0778 1.0803 Frc consts -- 4.5044 4.5053 4.5218 IR Inten -- 1.1468 2.3454 43.0688 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 -0.03 -0.02 0.00 0.03 0.02 0.00 -0.03 -0.02 4 6 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.01 0.01 0.01 5 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 6 6 0.01 0.02 0.02 0.00 -0.02 -0.01 -0.01 -0.03 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.03 0.02 0.00 -0.03 0.02 0.00 -0.03 0.02 10 6 -0.02 0.01 -0.02 -0.02 0.01 -0.02 -0.01 0.01 -0.01 11 6 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 12 6 0.01 0.02 -0.02 0.00 0.02 -0.01 -0.01 -0.03 0.02 13 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 14 1 -0.11 0.12 0.28 0.12 -0.13 -0.30 -0.11 0.12 0.27 15 1 0.01 -0.15 -0.22 -0.01 0.16 0.23 0.00 -0.08 -0.11 16 1 0.08 -0.09 0.13 -0.08 0.09 -0.12 -0.07 0.08 -0.12 17 1 -0.10 -0.19 0.00 0.09 0.17 0.00 0.15 0.28 -0.01 18 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 19 1 0.09 0.26 0.02 0.10 0.28 0.02 0.09 0.25 0.02 20 1 0.01 -0.15 0.22 0.01 -0.16 0.23 0.00 -0.08 0.11 21 1 0.08 -0.09 -0.13 0.08 -0.09 -0.12 -0.07 0.08 0.12 22 1 -0.10 -0.20 0.00 -0.09 -0.16 0.00 0.15 0.28 0.01 23 1 0.09 0.26 -0.02 -0.10 -0.28 0.02 0.09 0.26 -0.02 24 1 0.20 -0.02 -0.02 -0.21 0.02 0.03 0.12 -0.01 -0.01 25 1 -0.03 0.15 0.19 0.03 -0.14 -0.18 0.02 -0.12 -0.15 26 1 0.03 -0.07 -0.25 -0.03 0.06 0.21 -0.05 0.10 0.34 27 1 0.03 -0.07 0.25 0.03 -0.06 0.20 -0.05 0.10 -0.34 28 1 -0.03 0.15 -0.19 -0.03 0.14 -0.18 0.02 -0.12 0.15 29 1 0.20 -0.02 0.02 0.21 -0.02 0.03 0.12 -0.01 0.01 30 1 -0.11 0.12 -0.28 -0.12 0.13 -0.30 -0.11 0.12 -0.27 70 71 72 A A A Frequencies -- 2665.5357 2677.6867 2677.9874 Red. masses -- 1.0803 1.0862 1.0862 Frc consts -- 4.5224 4.5884 4.5897 IR Inten -- 6.2687 18.9320 2.3295 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 0.03 0.02 0.00 -0.02 -0.01 0.00 -0.02 -0.01 4 6 0.01 0.00 -0.01 0.02 -0.02 -0.02 0.02 -0.02 -0.02 5 6 0.00 0.00 -0.02 0.01 0.00 0.03 0.01 0.00 0.03 6 6 0.01 0.03 0.03 0.01 0.02 0.02 0.01 0.02 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.03 0.02 0.00 -0.02 0.01 0.00 0.02 -0.01 10 6 -0.01 0.00 -0.01 0.02 -0.02 0.02 -0.02 0.02 -0.02 11 6 0.00 0.00 -0.02 0.01 0.00 -0.03 -0.01 0.00 0.03 12 6 -0.01 -0.03 0.03 0.01 0.02 -0.02 -0.01 -0.02 0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 14 1 0.10 -0.10 -0.25 -0.07 0.07 0.18 -0.07 0.07 0.18 15 1 0.00 0.06 0.08 -0.01 0.16 0.23 -0.01 0.16 0.23 16 1 0.08 -0.10 0.13 -0.12 0.14 -0.19 -0.12 0.13 -0.18 17 1 -0.16 -0.29 0.01 -0.11 -0.21 0.00 -0.12 -0.22 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 19 1 0.08 0.24 0.02 0.07 0.21 0.02 -0.07 -0.21 -0.02 20 1 0.00 -0.06 0.08 -0.01 0.16 -0.23 0.01 -0.16 0.23 21 1 -0.09 0.10 0.13 -0.12 0.14 0.19 0.12 -0.13 -0.18 22 1 0.16 0.29 0.01 -0.11 -0.21 0.00 0.12 0.22 0.00 23 1 -0.08 -0.23 0.02 0.07 0.21 -0.02 0.07 0.21 -0.02 24 1 -0.09 0.01 0.01 -0.25 0.02 0.03 -0.25 0.02 0.03 25 1 -0.03 0.14 0.17 0.04 -0.18 -0.22 0.04 -0.17 -0.21 26 1 0.05 -0.11 -0.35 0.03 -0.06 -0.21 0.03 -0.06 -0.22 27 1 -0.05 0.11 -0.35 0.03 -0.06 0.21 -0.03 0.06 -0.22 28 1 0.03 -0.14 0.17 0.04 -0.18 0.22 -0.04 0.17 -0.21 29 1 0.09 -0.01 0.01 -0.25 0.02 -0.03 0.25 -0.02 0.03 30 1 -0.10 0.11 -0.25 -0.07 0.07 -0.18 0.07 -0.07 0.18 73 74 75 A A A Frequencies -- 2686.3602 2686.3939 2738.5737 Red. masses -- 1.0897 1.0896 1.0475 Frc consts -- 4.6331 4.6330 4.6285 IR Inten -- 42.9357 97.8859 69.0289 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 -0.01 0.00 0.00 3 6 0.00 0.02 0.01 0.00 0.02 0.01 -0.02 -0.02 0.03 4 6 -0.03 0.02 0.02 -0.03 0.02 0.02 0.00 0.00 0.00 5 6 0.01 0.00 0.04 0.01 0.00 0.04 0.00 0.00 0.00 6 6 0.01 0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 6 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.02 -0.02 -0.03 10 6 -0.03 0.02 -0.02 0.03 -0.02 0.02 0.00 0.00 0.00 11 6 0.01 0.00 -0.04 -0.01 0.00 0.04 0.00 0.00 0.00 12 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 13 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.02 -0.03 0.03 14 1 0.05 -0.05 -0.12 0.04 -0.05 -0.12 0.14 -0.18 -0.37 15 1 0.00 -0.17 -0.24 0.00 -0.16 -0.23 0.00 0.02 0.02 16 1 -0.16 0.18 -0.25 -0.16 0.18 -0.25 -0.02 0.02 -0.04 17 1 -0.08 -0.15 0.00 -0.08 -0.16 0.00 0.07 0.15 0.01 18 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.02 -0.03 -0.03 19 1 -0.06 -0.16 -0.01 0.06 0.16 0.01 0.15 0.47 0.00 20 1 0.00 -0.17 0.23 0.00 0.16 -0.23 -0.01 0.02 -0.02 21 1 -0.16 0.17 0.25 0.16 -0.18 -0.25 -0.02 0.02 0.04 22 1 -0.08 -0.15 0.00 0.08 0.16 0.00 0.08 0.15 -0.01 23 1 -0.06 -0.16 0.01 -0.06 -0.16 0.01 0.14 0.46 0.00 24 1 0.35 -0.04 -0.05 0.35 -0.04 -0.05 0.08 -0.01 -0.01 25 1 0.04 -0.17 -0.20 0.04 -0.17 -0.21 0.00 0.02 0.02 26 1 0.02 -0.04 -0.12 0.02 -0.03 -0.12 0.02 -0.05 -0.14 27 1 0.02 -0.04 0.12 -0.02 0.03 -0.12 0.02 -0.05 0.15 28 1 0.04 -0.17 0.20 -0.04 0.17 -0.21 0.00 0.02 -0.02 29 1 0.35 -0.04 0.05 -0.35 0.04 -0.05 0.08 -0.01 0.01 30 1 0.05 -0.05 0.12 -0.05 0.05 -0.12 0.14 -0.19 0.38 76 77 78 A A A Frequencies -- 2738.6593 2740.4466 2740.9407 Red. masses -- 1.0474 1.0481 1.0487 Frc consts -- 4.6286 4.6377 4.6421 IR Inten -- 42.9057 13.7060 21.9257 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.02 0.02 -0.03 0.01 0.01 -0.01 0.01 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.01 0.01 -0.01 -0.02 -0.02 0.03 -0.02 -0.02 0.03 7 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 6 -0.02 -0.02 -0.03 0.01 0.01 0.01 -0.01 -0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 0.02 0.02 0.03 13 1 -0.03 0.04 -0.04 -0.02 0.03 -0.03 -0.05 0.08 -0.07 14 1 -0.14 0.19 0.37 -0.05 0.07 0.13 -0.06 0.08 0.16 15 1 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 0.03 0.04 16 1 0.03 -0.03 0.06 -0.04 0.04 -0.07 -0.03 0.04 -0.06 17 1 -0.09 -0.18 -0.01 0.22 0.43 0.02 0.21 0.40 0.02 18 1 0.03 -0.04 -0.03 -0.02 0.03 0.03 0.05 -0.08 -0.07 19 1 0.14 0.44 0.00 -0.05 -0.16 0.00 0.06 0.19 0.00 20 1 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.03 0.04 21 1 -0.03 0.03 0.05 -0.04 0.04 0.07 0.03 -0.04 -0.06 22 1 0.09 0.17 -0.01 0.22 0.43 -0.02 -0.21 -0.41 0.02 23 1 -0.14 -0.46 0.00 -0.05 -0.16 0.00 -0.06 -0.19 0.00 24 1 -0.08 0.01 0.01 -0.01 0.00 0.00 0.03 0.00 -0.01 25 1 0.00 -0.03 -0.04 0.00 0.02 0.03 0.00 0.01 0.02 26 1 -0.02 0.07 0.18 0.05 -0.15 -0.42 0.05 -0.15 -0.41 27 1 0.02 -0.06 0.17 0.05 -0.15 0.42 -0.05 0.15 -0.41 28 1 0.00 0.02 -0.04 0.00 0.02 -0.03 0.00 -0.01 0.02 29 1 0.07 -0.01 0.01 -0.01 0.00 0.00 -0.03 0.00 -0.01 30 1 0.13 -0.18 0.36 -0.05 0.07 -0.13 0.06 -0.08 0.16 79 80 81 A A A Frequencies -- 2743.7077 2743.8992 2747.7203 Red. masses -- 1.0451 1.0448 1.0542 Frc consts -- 4.6354 4.6348 4.6895 IR Inten -- 49.5785 6.7641 31.7959 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 0.01 4 6 0.02 0.00 0.01 -0.02 0.00 -0.01 0.02 0.02 0.02 5 6 0.02 -0.02 0.00 -0.02 0.02 0.00 -0.01 0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.02 0.02 -0.02 11 6 0.02 -0.02 0.00 0.02 -0.02 0.00 -0.01 0.03 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 13 1 0.00 0.00 0.00 0.02 -0.03 0.03 0.00 0.00 0.00 14 1 0.01 -0.01 -0.03 0.00 0.00 0.01 0.02 -0.03 -0.06 15 1 0.03 -0.17 -0.25 -0.03 0.17 0.24 0.03 -0.23 -0.32 16 1 -0.17 0.18 -0.30 0.18 -0.18 0.30 0.13 -0.13 0.23 17 1 -0.01 -0.03 0.00 0.00 0.01 0.00 0.01 0.03 0.00 18 1 0.00 0.00 0.00 -0.02 0.03 0.03 0.00 0.00 0.00 19 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 20 1 0.03 -0.17 0.25 0.03 -0.17 0.24 0.03 -0.23 0.32 21 1 -0.17 0.18 0.30 -0.18 0.18 0.30 0.13 -0.13 -0.23 22 1 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 23 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.00 24 1 -0.35 0.05 0.06 0.35 -0.05 -0.06 -0.33 0.05 0.06 25 1 -0.04 0.20 0.28 0.04 -0.20 -0.28 0.04 -0.21 -0.29 26 1 -0.01 0.02 0.06 0.01 -0.01 -0.04 0.01 -0.03 -0.07 27 1 -0.01 0.02 -0.06 -0.01 0.01 -0.04 0.01 -0.03 0.08 28 1 -0.04 0.20 -0.28 -0.04 0.20 -0.28 0.04 -0.21 0.29 29 1 -0.35 0.05 -0.06 -0.35 0.05 -0.06 -0.33 0.05 -0.06 30 1 0.01 -0.01 0.03 0.00 0.00 0.01 0.02 -0.03 0.06 82 83 84 A A A Frequencies -- 2747.7747 2753.9242 2755.8381 Red. masses -- 1.0545 1.0721 1.0717 Frc consts -- 4.6909 4.7908 4.7954 IR Inten -- 18.6095 85.5550 55.4340 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 0.02 -0.04 0.03 0.02 -0.04 0.03 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 4 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.02 -0.04 -0.03 -0.02 0.04 0.03 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 10 6 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.02 -0.02 -0.32 0.45 -0.43 -0.31 0.44 -0.43 14 1 -0.02 0.02 0.06 0.01 -0.01 -0.02 0.02 -0.03 -0.05 15 1 -0.03 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.13 0.13 -0.22 0.00 0.00 0.01 0.02 -0.02 0.04 17 1 -0.03 -0.06 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 18 1 0.01 -0.02 -0.02 -0.32 0.45 0.43 0.31 -0.44 -0.42 19 1 0.00 0.02 0.00 0.02 0.06 0.00 -0.03 -0.08 0.00 20 1 0.03 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.13 -0.13 -0.22 0.00 0.00 -0.01 -0.02 0.02 0.04 22 1 0.03 0.06 0.00 -0.01 -0.01 0.00 0.03 0.05 0.00 23 1 0.00 -0.02 0.00 0.02 0.06 0.00 0.03 0.08 0.00 24 1 0.33 -0.05 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 25 1 -0.04 0.21 0.28 0.00 0.00 0.00 0.00 -0.03 -0.04 26 1 -0.01 0.04 0.10 0.00 0.01 0.02 0.00 0.02 0.05 27 1 0.01 -0.04 0.10 0.00 0.01 -0.02 0.00 -0.02 0.05 28 1 0.04 -0.20 0.28 0.00 0.00 0.00 0.00 0.03 -0.04 29 1 -0.33 0.05 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 30 1 0.02 -0.02 0.06 0.01 -0.01 0.02 -0.02 0.03 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 162.14085 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 790.476683839.832613967.67657 X 1.00000 -0.00162 0.00000 Y 0.00162 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10957 0.02256 0.02183 Rotational constants (GHZ): 2.28310 0.47001 0.45486 Zero-point vibrational energy 667668.9 (Joules/Mol) 159.57670 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.41 93.35 95.09 204.29 209.42 (Kelvin) 330.55 338.37 386.54 409.77 410.51 661.29 677.43 683.54 777.43 805.06 822.79 996.45 1148.15 1151.50 1165.71 1250.29 1258.79 1324.13 1344.83 1344.88 1356.10 1368.72 1404.21 1458.32 1484.54 1500.90 1531.56 1541.83 1595.43 1601.26 1620.00 1620.23 1671.78 1672.57 1693.60 1695.18 1715.59 1717.67 1744.85 1749.33 1806.39 1810.36 1815.22 1821.48 1821.70 1828.14 1835.31 1854.07 1854.58 1860.39 1861.95 1878.40 1879.44 1884.52 1897.27 1926.76 1926.95 1938.88 1987.18 2585.73 2612.39 3832.07 3832.37 3834.86 3835.11 3852.59 3853.02 3865.07 3865.12 3940.19 3940.31 3942.89 3943.60 3947.58 3947.85 3953.35 3953.43 3962.28 3965.03 Zero-point correction= 0.254302 (Hartree/Particle) Thermal correction to Energy= 0.265983 Thermal correction to Enthalpy= 0.266928 Thermal correction to Gibbs Free Energy= 0.214922 Sum of electronic and zero-point Energies= 0.238908 Sum of electronic and thermal Energies= 0.250590 Sum of electronic and thermal Enthalpies= 0.251534 Sum of electronic and thermal Free Energies= 0.199529 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 166.907 45.614 109.454 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.866 Vibrational 165.130 39.652 37.430 Vibration 1 0.593 1.987 7.750 Vibration 2 0.597 1.971 4.303 Vibration 3 0.597 1.970 4.267 Vibration 4 0.615 1.911 2.777 Vibration 5 0.617 1.907 2.730 Vibration 6 0.652 1.796 1.881 Vibration 7 0.655 1.787 1.839 Vibration 8 0.673 1.731 1.605 Vibration 9 0.683 1.702 1.505 Vibration 10 0.683 1.701 1.502 Vibration 11 0.818 1.340 0.767 Vibration 12 0.828 1.315 0.735 Vibration 13 0.832 1.305 0.723 Vibration 14 0.895 1.161 0.565 Vibration 15 0.915 1.119 0.525 Vibration 16 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.138957D-98 -98.857119 -227.626930 Total V=0 0.129800D+19 18.113274 41.707355 Vib (Bot) 0.137839-112 -112.860629 -259.871201 Vib (Bot) 1 0.181656D+02 1.259251 2.899532 Vib (Bot) 2 0.318094D+01 0.502555 1.157175 Vib (Bot) 3 0.312225D+01 0.494468 1.138554 Vib (Bot) 4 0.143129D+01 0.155727 0.358574 Vib (Bot) 5 0.139488D+01 0.144536 0.332807 Vib (Bot) 6 0.857395D+00 -0.066819 -0.153857 Vib (Bot) 7 0.835556D+00 -0.078024 -0.179658 Vib (Bot) 8 0.719853D+00 -0.142756 -0.328708 Vib (Bot) 9 0.673339D+00 -0.171766 -0.395507 Vib (Bot) 10 0.671946D+00 -0.172665 -0.397577 Vib (Bot) 11 0.370178D+00 -0.431589 -0.993771 Vib (Bot) 12 0.357991D+00 -0.446128 -1.027249 Vib (Bot) 13 0.353518D+00 -0.451588 -1.039821 Vib (Bot) 14 0.293120D+00 -0.532955 -1.227173 Vib (Bot) 15 0.277889D+00 -0.556128 -1.280532 Vib (Bot) 16 0.268629D+00 -0.570847 -1.314424 Vib (V=0) 0.128755D+05 4.109765 9.463083 Vib (V=0) 1 0.186725D+02 1.271203 2.927053 Vib (V=0) 2 0.371999D+01 0.570542 1.313722 Vib (V=0) 3 0.366203D+01 0.563722 1.298018 Vib (V=0) 4 0.201611D+01 0.304514 0.701169 Vib (V=0) 5 0.198178D+01 0.297056 0.683997 Vib (V=0) 6 0.149254D+01 0.173925 0.400476 Vib (V=0) 7 0.147373D+01 0.168418 0.387798 Vib (V=0) 8 0.137646D+01 0.138765 0.319518 Vib (V=0) 9 0.133868D+01 0.126677 0.291685 Vib (V=0) 10 0.133756D+01 0.126314 0.290849 Vib (V=0) 11 0.112212D+01 0.050039 0.115219 Vib (V=0) 12 0.111494D+01 0.047253 0.108805 Vib (V=0) 13 0.111235D+01 0.046242 0.106477 Vib (V=0) 14 0.107959D+01 0.033257 0.076577 Vib (V=0) 15 0.107203D+01 0.030208 0.069558 Vib (V=0) 16 0.106759D+01 0.028406 0.065406 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.124227D+07 6.094215 14.032449 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006041 0.000009518 -0.000003198 2 6 -0.000007863 -0.000006529 0.000009602 3 6 0.000004294 -0.000005345 -0.000002416 4 6 -0.000002112 0.000000757 -0.000003548 5 6 -0.000003566 0.000003256 0.000000703 6 6 0.000009683 -0.000002916 -0.000001005 7 6 -0.000005540 -0.000010040 -0.000003012 8 6 0.000007326 0.000007019 0.000010076 9 6 -0.000003828 0.000005953 -0.000002663 10 6 0.000001626 -0.000000376 -0.000003560 11 6 0.000003705 -0.000003382 0.000000726 12 6 -0.000009552 0.000003532 -0.000000671 13 1 0.000003931 -0.000000081 -0.000001356 14 1 -0.000000157 0.000000427 0.000002912 15 1 -0.000000274 -0.000000917 0.000000325 16 1 -0.000000265 0.000002393 0.000000417 17 1 -0.000003428 0.000004253 -0.000001641 18 1 -0.000004036 0.000000166 -0.000001840 19 1 -0.000000052 -0.000003495 0.000000344 20 1 0.000000304 0.000000794 0.000000545 21 1 0.000000154 -0.000002330 0.000000333 22 1 0.000003323 -0.000004616 -0.000001273 23 1 -0.000000048 0.000002874 -0.000000108 24 1 -0.000000133 0.000000312 -0.000000452 25 1 0.000000177 -0.000000848 -0.000000229 26 1 -0.000001998 -0.000002418 -0.000000292 27 1 0.000001725 0.000002275 -0.000000569 28 1 -0.000000214 0.000000849 -0.000000381 29 1 0.000000440 -0.000000344 -0.000000564 30 1 0.000000337 -0.000000739 0.000002796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010076 RMS 0.000003734 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007920 RMS 0.000001805 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00024 0.00115 0.00117 0.00303 0.00303 Eigenvalues --- 0.00677 0.00680 0.01538 0.01544 0.01627 Eigenvalues --- 0.01639 0.02680 0.02689 0.03025 0.03027 Eigenvalues --- 0.03091 0.03092 0.03228 0.03235 0.03363 Eigenvalues --- 0.03369 0.03407 0.03416 0.03951 0.03952 Eigenvalues --- 0.04502 0.04504 0.05964 0.05966 0.06623 Eigenvalues --- 0.06623 0.06834 0.06835 0.07634 0.07655 Eigenvalues --- 0.07663 0.07685 0.07783 0.07800 0.09270 Eigenvalues --- 0.09279 0.09515 0.09523 0.10915 0.10929 Eigenvalues --- 0.13643 0.14006 0.14515 0.14630 0.15197 Eigenvalues --- 0.15231 0.15872 0.15938 0.24523 0.24556 Eigenvalues --- 0.24877 0.24995 0.25337 0.25346 0.25391 Eigenvalues --- 0.25395 0.25456 0.25457 0.25486 0.25487 Eigenvalues --- 0.26197 0.26260 0.27272 0.27280 0.27531 Eigenvalues --- 0.27584 0.31865 0.32118 0.34444 0.36334 Eigenvalues --- 0.36415 0.36428 0.37485 0.38007 0.42790 Eigenvalues --- 0.43724 0.44248 0.70511 0.72223 Angle between quadratic step and forces= 79.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031519 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53296 0.00001 0.00000 0.00002 0.00002 2.53298 R2 2.84634 0.00000 0.00000 -0.00001 -0.00001 2.84634 R3 2.80628 0.00000 0.00000 -0.00002 -0.00002 2.80627 R4 2.83373 0.00000 0.00000 -0.00001 -0.00001 2.83372 R5 2.05682 0.00000 0.00000 0.00001 0.00001 2.05683 R6 2.90428 0.00000 0.00000 0.00002 0.00002 2.90430 R7 2.09891 0.00000 0.00000 0.00001 0.00001 2.09893 R8 2.09403 0.00000 0.00000 -0.00001 -0.00001 2.09402 R9 2.89936 0.00000 0.00000 0.00000 0.00000 2.89936 R10 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 R11 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 R12 2.90220 0.00000 0.00000 0.00002 0.00002 2.90222 R13 2.08805 0.00000 0.00000 0.00000 0.00000 2.08805 R14 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 R15 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 R16 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 R17 2.53296 0.00001 0.00000 0.00002 0.00002 2.53298 R18 2.84634 0.00000 0.00000 -0.00001 -0.00001 2.84634 R19 2.83373 0.00000 0.00000 -0.00001 -0.00001 2.83372 R20 2.05682 0.00000 0.00000 0.00000 0.00000 2.05683 R21 2.90428 0.00000 0.00000 0.00002 0.00002 2.90430 R22 2.09403 0.00000 0.00000 -0.00001 -0.00001 2.09402 R23 2.09891 0.00000 0.00000 0.00001 0.00001 2.09893 R24 2.89936 0.00000 0.00000 0.00000 0.00000 2.89936 R25 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 R26 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 R27 2.90220 0.00000 0.00000 0.00002 0.00002 2.90222 R28 2.08805 0.00000 0.00000 0.00000 0.00000 2.08805 R29 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 R30 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 R31 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A1 2.15039 0.00000 0.00000 -0.00002 -0.00002 2.15037 A2 2.12298 0.00000 0.00000 -0.00002 -0.00002 2.12295 A3 2.00959 0.00000 0.00000 0.00004 0.00004 2.00963 A4 2.15348 0.00000 0.00000 0.00001 0.00001 2.15349 A5 2.12034 0.00000 0.00000 -0.00004 -0.00004 2.12030 A6 2.00919 0.00000 0.00000 0.00003 0.00003 2.00922 A7 1.96632 0.00000 0.00000 0.00005 0.00005 1.96637 A8 1.89518 0.00000 0.00000 -0.00002 -0.00002 1.89516 A9 1.91877 0.00000 0.00000 0.00000 0.00000 1.91877 A10 1.91671 0.00000 0.00000 -0.00001 -0.00001 1.91670 A11 1.91454 0.00000 0.00000 -0.00002 -0.00002 1.91452 A12 1.84854 0.00000 0.00000 -0.00001 -0.00001 1.84853 A13 1.93341 0.00000 0.00000 0.00001 0.00001 1.93342 A14 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A15 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A16 1.91382 0.00000 0.00000 0.00001 0.00001 1.91383 A17 1.92494 0.00000 0.00000 0.00000 0.00000 1.92494 A18 1.85554 0.00000 0.00000 0.00000 0.00000 1.85553 A19 1.93606 0.00000 0.00000 -0.00005 -0.00005 1.93601 A20 1.92502 0.00000 0.00000 0.00003 0.00003 1.92505 A21 1.91325 0.00000 0.00000 0.00000 0.00000 1.91325 A22 1.91990 0.00000 0.00000 0.00002 0.00002 1.91992 A23 1.91253 0.00000 0.00000 0.00000 0.00000 1.91252 A24 1.85537 0.00000 0.00000 0.00000 0.00000 1.85536 A25 1.96114 0.00000 0.00000 -0.00007 -0.00007 1.96107 A26 1.91973 0.00000 0.00000 0.00009 0.00009 1.91981 A27 1.89424 0.00000 0.00000 -0.00001 -0.00001 1.89424 A28 1.91702 0.00000 0.00000 -0.00002 -0.00002 1.91700 A29 1.92074 0.00000 0.00000 -0.00002 -0.00002 1.92072 A30 1.84743 0.00000 0.00000 0.00003 0.00003 1.84746 A31 2.12298 0.00000 0.00000 -0.00003 -0.00003 2.12295 A32 2.00960 0.00000 0.00000 0.00003 0.00003 2.00963 A33 2.15037 0.00000 0.00000 -0.00001 -0.00001 2.15037 A34 2.15349 0.00000 0.00000 0.00000 0.00000 2.15349 A35 2.12034 0.00000 0.00000 -0.00004 -0.00004 2.12030 A36 2.00918 0.00001 0.00000 0.00004 0.00004 2.00922 A37 1.96634 0.00000 0.00000 0.00003 0.00003 1.96637 A38 1.91876 0.00000 0.00000 0.00001 0.00001 1.91877 A39 1.89518 0.00000 0.00000 -0.00002 -0.00002 1.89516 A40 1.91453 0.00000 0.00000 -0.00001 -0.00001 1.91452 A41 1.91671 0.00000 0.00000 -0.00001 -0.00001 1.91670 A42 1.84854 0.00000 0.00000 -0.00001 -0.00001 1.84853 A43 1.93342 0.00000 0.00000 0.00000 0.00000 1.93342 A44 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A45 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A46 1.91382 0.00000 0.00000 0.00001 0.00001 1.91383 A47 1.92494 0.00000 0.00000 0.00000 0.00000 1.92494 A48 1.85554 0.00000 0.00000 0.00000 0.00000 1.85553 A49 1.93605 0.00000 0.00000 -0.00004 -0.00004 1.93601 A50 1.92502 0.00000 0.00000 0.00003 0.00003 1.92505 A51 1.91325 0.00000 0.00000 0.00000 0.00000 1.91325 A52 1.91991 0.00000 0.00000 0.00001 0.00001 1.91992 A53 1.91253 0.00000 0.00000 0.00000 0.00000 1.91252 A54 1.85537 0.00000 0.00000 0.00000 0.00000 1.85536 A55 1.96112 0.00000 0.00000 -0.00005 -0.00005 1.96107 A56 1.91974 0.00000 0.00000 0.00007 0.00007 1.91981 A57 1.89425 0.00000 0.00000 -0.00001 -0.00001 1.89424 A58 1.91703 0.00000 0.00000 -0.00003 -0.00003 1.91700 A59 1.92074 0.00000 0.00000 -0.00002 -0.00002 1.92072 A60 1.84743 0.00000 0.00000 0.00003 0.00003 1.84746 D1 -0.02812 0.00000 0.00000 -0.00006 -0.00006 -0.02818 D2 3.13441 0.00000 0.00000 -0.00008 -0.00008 3.13433 D3 3.13771 0.00000 0.00000 -0.00002 -0.00002 3.13769 D4 0.01705 0.00000 0.00000 -0.00004 -0.00004 0.01701 D5 0.28455 0.00000 0.00000 0.00038 0.00038 0.28493 D6 2.42599 0.00000 0.00000 0.00037 0.00037 2.42636 D7 -1.84359 0.00000 0.00000 0.00046 0.00046 -1.84313 D8 -2.87984 0.00000 0.00000 0.00035 0.00035 -2.87949 D9 -0.73840 0.00000 0.00000 0.00034 0.00034 -0.73806 D10 1.27521 0.00000 0.00000 0.00042 0.00042 1.27563 D11 -1.66007 0.00000 0.00000 0.00042 0.00042 -1.65965 D12 1.50392 0.00000 0.00000 0.00046 0.00046 1.50438 D13 1.50392 0.00000 0.00000 0.00045 0.00045 1.50438 D14 -1.61528 0.00000 0.00000 0.00050 0.00050 -1.61478 D15 0.27705 0.00000 0.00000 -0.00027 -0.00027 0.27678 D16 -1.85003 0.00000 0.00000 -0.00028 -0.00028 -1.85031 D17 2.41822 0.00000 0.00000 -0.00026 -0.00026 2.41796 D18 -2.88426 0.00000 0.00000 -0.00026 -0.00026 -2.88452 D19 1.27185 0.00000 0.00000 -0.00027 -0.00027 1.27158 D20 -0.74309 0.00000 0.00000 -0.00024 -0.00024 -0.74334 D21 -0.77151 0.00000 0.00000 0.00025 0.00025 -0.77126 D22 1.34251 0.00000 0.00000 0.00027 0.00027 1.34278 D23 -2.90550 0.00000 0.00000 0.00025 0.00025 -2.90524 D24 1.34335 0.00000 0.00000 0.00026 0.00026 1.34360 D25 -2.82581 0.00000 0.00000 0.00027 0.00027 -2.82555 D26 -0.79064 0.00000 0.00000 0.00025 0.00025 -0.79039 D27 -2.91504 0.00000 0.00000 0.00023 0.00023 -2.91481 D28 -0.80102 0.00000 0.00000 0.00024 0.00024 -0.80078 D29 1.23415 0.00000 0.00000 0.00023 0.00023 1.23438 D30 1.04060 0.00000 0.00000 0.00006 0.00006 1.04066 D31 -3.11096 0.00000 0.00000 0.00007 0.00007 -3.11088 D32 -1.07382 0.00000 0.00000 0.00009 0.00009 -1.07373 D33 -1.07282 0.00000 0.00000 0.00006 0.00006 -1.07276 D34 1.05881 0.00000 0.00000 0.00007 0.00007 1.05888 D35 3.09595 0.00000 0.00000 0.00009 0.00009 3.09604 D36 -3.11046 0.00000 0.00000 0.00006 0.00006 -3.11040 D37 -0.97883 0.00000 0.00000 0.00007 0.00007 -0.97876 D38 1.05831 0.00000 0.00000 0.00009 0.00009 1.05840 D39 -0.78003 0.00000 0.00000 -0.00037 -0.00037 -0.78040 D40 -2.92300 0.00000 0.00000 -0.00042 -0.00042 -2.92341 D41 1.33297 0.00000 0.00000 -0.00043 -0.00043 1.33254 D42 -2.91464 0.00000 0.00000 -0.00039 -0.00039 -2.91503 D43 1.22558 0.00000 0.00000 -0.00044 -0.00044 1.22514 D44 -0.80163 0.00000 0.00000 -0.00046 -0.00046 -0.80209 D45 1.33481 0.00000 0.00000 -0.00040 -0.00040 1.33441 D46 -0.80815 0.00000 0.00000 -0.00044 -0.00044 -0.80860 D47 -2.83537 0.00000 0.00000 -0.00046 -0.00046 -2.83583 D48 3.13770 0.00000 0.00000 -0.00002 -0.00002 3.13769 D49 0.01705 0.00000 0.00000 -0.00004 -0.00004 0.01701 D50 -0.02812 0.00000 0.00000 -0.00006 -0.00006 -0.02818 D51 3.13442 0.00000 0.00000 -0.00009 -0.00009 3.13433 D52 -2.87971 0.00000 0.00000 0.00022 0.00022 -2.87949 D53 -0.73826 0.00000 0.00000 0.00020 0.00020 -0.73806 D54 1.27535 0.00000 0.00000 0.00028 0.00028 1.27563 D55 0.28467 0.00000 0.00000 0.00026 0.00026 0.28493 D56 2.42611 0.00000 0.00000 0.00025 0.00025 2.42636 D57 -1.84346 0.00000 0.00000 0.00032 0.00032 -1.84313 D58 0.27693 0.00000 0.00000 -0.00015 -0.00015 0.27678 D59 2.41809 0.00000 0.00000 -0.00013 -0.00013 2.41796 D60 -1.85017 0.00000 0.00000 -0.00014 -0.00014 -1.85031 D61 -2.88439 0.00000 0.00000 -0.00012 -0.00012 -2.88452 D62 -0.74323 0.00000 0.00000 -0.00010 -0.00010 -0.74334 D63 1.27170 0.00000 0.00000 -0.00012 -0.00012 1.27158 D64 -0.77139 0.00000 0.00000 0.00014 0.00014 -0.77126 D65 1.34263 0.00000 0.00000 0.00015 0.00015 1.34278 D66 -2.90538 0.00000 0.00000 0.00014 0.00014 -2.90524 D67 -2.91492 0.00000 0.00000 0.00011 0.00011 -2.91481 D68 -0.80089 0.00000 0.00000 0.00012 0.00012 -0.80078 D69 1.23428 0.00000 0.00000 0.00011 0.00011 1.23438 D70 1.34347 0.00000 0.00000 0.00013 0.00013 1.34360 D71 -2.82569 0.00000 0.00000 0.00014 0.00014 -2.82555 D72 -0.79051 0.00000 0.00000 0.00013 0.00013 -0.79039 D73 1.04060 0.00000 0.00000 0.00006 0.00006 1.04066 D74 -3.11095 0.00000 0.00000 0.00007 0.00007 -3.11088 D75 -1.07381 0.00000 0.00000 0.00009 0.00009 -1.07373 D76 -1.07282 0.00000 0.00000 0.00006 0.00006 -1.07276 D77 1.05881 0.00000 0.00000 0.00007 0.00007 1.05888 D78 3.09595 0.00000 0.00000 0.00009 0.00009 3.09604 D79 -3.11046 0.00000 0.00000 0.00006 0.00006 -3.11040 D80 -0.97883 0.00000 0.00000 0.00007 0.00007 -0.97876 D81 1.05831 0.00000 0.00000 0.00009 0.00009 1.05840 D82 -0.78015 0.00000 0.00000 -0.00025 -0.00025 -0.78040 D83 -2.92312 0.00000 0.00000 -0.00029 -0.00029 -2.92341 D84 1.33284 0.00000 0.00000 -0.00031 -0.00031 1.33254 D85 -2.91475 0.00000 0.00000 -0.00028 -0.00028 -2.91503 D86 1.22546 0.00000 0.00000 -0.00032 -0.00032 1.22514 D87 -0.80176 0.00000 0.00000 -0.00033 -0.00033 -0.80209 D88 1.33469 0.00000 0.00000 -0.00028 -0.00028 1.33441 D89 -0.80828 0.00000 0.00000 -0.00032 -0.00032 -0.80860 D90 -2.83550 0.00000 0.00000 -0.00033 -0.00033 -2.83583 Item Value Threshold Converged? 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NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 19:56:46 2018.