Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1184. 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 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Extension\New\SJP115_Extension_Products_From_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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 1.69153 -0.9588 -0.97677 C -1.27974 -0.93982 -0.76385 C -0.50822 0.11631 -0.43206 C 0.8871 0.15188 -0.86221 H 2.52576 -0.98858 -1.6691 H -0.8823 -1.76468 -1.35451 C -2.72079 -1.07417 -0.38029 H -3.34754 -0.88674 -1.27833 H -2.93481 -2.1179 -0.07504 C -3.12159 -0.10997 0.74636 H -4.22083 -0.07968 0.85065 H -2.72703 -0.48029 1.71195 C -2.572 1.29398 0.4655 H -2.89316 1.99689 1.25528 H -2.99784 1.67635 -0.48257 C -1.03938 1.27629 0.3718 H -0.68535 2.23379 -0.06311 H -0.59931 1.22234 1.38977 C 1.77645 1.34487 -0.65882 H 2.39214 1.59093 -1.54024 H 1.21836 2.25973 -0.40204 C 2.7012 0.88636 0.53515 H 2.70968 1.68206 1.29854 H 3.73127 0.80466 0.14458 C 2.34112 -0.4588 1.24459 H 1.52218 -0.26081 1.95953 H 3.21547 -0.78261 1.83194 C 1.87573 -1.65778 0.32467 H 2.63908 -2.44919 0.28031 H 0.96008 -2.11246 0.73768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3762 estimate D2E/DX2 ! ! R2 R(1,5) 1.0845 estimate D2E/DX2 ! ! R3 R(1,28) 1.4887 estimate D2E/DX2 ! ! R4 R(2,3) 1.3493 estimate D2E/DX2 ! ! R5 R(2,6) 1.0896 estimate D2E/DX2 ! ! R6 R(2,7) 1.4973 estimate D2E/DX2 ! ! R7 R(3,4) 1.4605 estimate D2E/DX2 ! ! R8 R(3,16) 1.5079 estimate D2E/DX2 ! ! R9 R(4,19) 1.5018 estimate D2E/DX2 ! ! R10 R(7,8) 1.111 estimate D2E/DX2 ! ! R11 R(7,9) 1.1083 estimate D2E/DX2 ! ! R12 R(7,10) 1.5361 estimate D2E/DX2 ! ! R13 R(10,11) 1.1046 estimate D2E/DX2 ! ! R14 R(10,12) 1.1069 estimate D2E/DX2 ! ! R15 R(10,13) 1.5336 estimate D2E/DX2 ! ! R16 R(13,14) 1.105 estimate D2E/DX2 ! ! R17 R(13,15) 1.1074 estimate D2E/DX2 ! ! R18 R(13,16) 1.5356 estimate D2E/DX2 ! ! R19 R(16,17) 1.1096 estimate D2E/DX2 ! ! R20 R(16,18) 1.1103 estimate D2E/DX2 ! ! R21 R(19,20) 1.103 estimate D2E/DX2 ! ! R22 R(19,21) 1.102 estimate D2E/DX2 ! ! R23 R(19,22) 1.5783 estimate D2E/DX2 ! ! R24 R(22,23) 1.1027 estimate D2E/DX2 ! ! R25 R(22,24) 1.1046 estimate D2E/DX2 ! ! R26 R(22,25) 1.5628 estimate D2E/DX2 ! ! R27 R(25,26) 1.105 estimate D2E/DX2 ! ! R28 R(25,27) 1.102 estimate D2E/DX2 ! ! R29 R(25,28) 1.5813 estimate D2E/DX2 ! ! R30 R(28,29) 1.1005 estimate D2E/DX2 ! ! R31 R(28,30) 1.1026 estimate D2E/DX2 ! ! A1 A(4,1,5) 121.6652 estimate D2E/DX2 ! ! A2 A(4,1,28) 112.2401 estimate D2E/DX2 ! ! A3 A(5,1,28) 116.7445 estimate D2E/DX2 ! ! A4 A(3,2,6) 121.1484 estimate D2E/DX2 ! ! A5 A(3,2,7) 123.8865 estimate D2E/DX2 ! ! A6 A(6,2,7) 114.9612 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.5304 estimate D2E/DX2 ! ! A8 A(2,3,16) 122.1248 estimate D2E/DX2 ! ! A9 A(4,3,16) 118.3446 estimate D2E/DX2 ! ! A10 A(1,4,3) 124.2843 estimate D2E/DX2 ! ! A11 A(1,4,19) 107.8319 estimate D2E/DX2 ! ! A12 A(3,4,19) 123.0375 estimate D2E/DX2 ! ! A13 A(2,7,8) 108.7078 estimate D2E/DX2 ! ! A14 A(2,7,9) 109.9326 estimate D2E/DX2 ! ! A15 A(2,7,10) 112.5002 estimate D2E/DX2 ! ! A16 A(8,7,9) 105.816 estimate D2E/DX2 ! ! A17 A(8,7,10) 109.8616 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.7988 estimate D2E/DX2 ! ! A19 A(7,10,11) 110.2498 estimate D2E/DX2 ! ! A20 A(7,10,12) 109.6829 estimate D2E/DX2 ! ! A21 A(7,10,13) 110.2914 estimate D2E/DX2 ! ! A22 A(11,10,12) 106.3523 estimate D2E/DX2 ! ! A23 A(11,10,13) 110.4143 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.7729 estimate D2E/DX2 ! ! A25 A(10,13,14) 110.3222 estimate D2E/DX2 ! ! A26 A(10,13,15) 109.5768 estimate D2E/DX2 ! ! A27 A(10,13,16) 110.9953 estimate D2E/DX2 ! ! A28 A(14,13,15) 106.2898 estimate D2E/DX2 ! ! A29 A(14,13,16) 109.9394 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.6043 estimate D2E/DX2 ! ! A31 A(3,16,13) 113.1385 estimate D2E/DX2 ! ! A32 A(3,16,17) 110.0271 estimate D2E/DX2 ! ! A33 A(3,16,18) 108.165 estimate D2E/DX2 ! ! A34 A(13,16,17) 109.4152 estimate D2E/DX2 ! ! A35 A(13,16,18) 109.8887 estimate D2E/DX2 ! ! A36 A(17,16,18) 105.9504 estimate D2E/DX2 ! ! A37 A(4,19,20) 113.5499 estimate D2E/DX2 ! ! A38 A(4,19,21) 113.0241 estimate D2E/DX2 ! ! A39 A(4,19,22) 102.6297 estimate D2E/DX2 ! ! A40 A(20,19,21) 106.4815 estimate D2E/DX2 ! ! A41 A(20,19,22) 110.0162 estimate D2E/DX2 ! ! A42 A(21,19,22) 111.2015 estimate D2E/DX2 ! ! A43 A(19,22,23) 108.5775 estimate D2E/DX2 ! ! A44 A(19,22,24) 107.4804 estimate D2E/DX2 ! ! A45 A(19,22,25) 117.2882 estimate D2E/DX2 ! ! A46 A(23,22,24) 106.9158 estimate D2E/DX2 ! ! A47 A(23,22,25) 107.9744 estimate D2E/DX2 ! ! A48 A(24,22,25) 108.1611 estimate D2E/DX2 ! ! A49 A(22,25,26) 108.0739 estimate D2E/DX2 ! ! A50 A(22,25,27) 108.1834 estimate D2E/DX2 ! ! A51 A(22,25,28) 117.1519 estimate D2E/DX2 ! ! A52 A(26,25,27) 107.2079 estimate D2E/DX2 ! ! A53 A(26,25,28) 107.1065 estimate D2E/DX2 ! ! A54 A(27,25,28) 108.7116 estimate D2E/DX2 ! ! A55 A(1,28,25) 100.894 estimate D2E/DX2 ! ! A56 A(1,28,29) 112.8461 estimate D2E/DX2 ! ! A57 A(1,28,30) 114.7291 estimate D2E/DX2 ! ! A58 A(25,28,29) 111.3826 estimate D2E/DX2 ! ! A59 A(25,28,30) 109.8261 estimate D2E/DX2 ! ! A60 A(29,28,30) 107.1327 estimate D2E/DX2 ! ! D1 D(5,1,4,3) 152.9834 estimate D2E/DX2 ! ! D2 D(5,1,4,19) -51.1724 estimate D2E/DX2 ! ! D3 D(28,1,4,3) -61.5876 estimate D2E/DX2 ! ! D4 D(28,1,4,19) 94.2566 estimate D2E/DX2 ! ! D5 D(4,1,28,25) -51.9766 estimate D2E/DX2 ! ! D6 D(4,1,28,29) -170.922 estimate D2E/DX2 ! ! D7 D(4,1,28,30) 65.9865 estimate D2E/DX2 ! ! D8 D(5,1,28,25) 95.2846 estimate D2E/DX2 ! ! D9 D(5,1,28,29) -23.6608 estimate D2E/DX2 ! ! D10 D(5,1,28,30) -146.7523 estimate D2E/DX2 ! ! D11 D(6,2,3,4) -0.4789 estimate D2E/DX2 ! ! D12 D(6,2,3,16) 179.3379 estimate D2E/DX2 ! ! D13 D(7,2,3,4) -179.7261 estimate D2E/DX2 ! ! D14 D(7,2,3,16) 0.0907 estimate D2E/DX2 ! ! D15 D(3,2,7,8) 105.5225 estimate D2E/DX2 ! ! D16 D(3,2,7,9) -139.0804 estimate D2E/DX2 ! ! D17 D(3,2,7,10) -16.3832 estimate D2E/DX2 ! ! D18 D(6,2,7,8) -73.7669 estimate D2E/DX2 ! ! D19 D(6,2,7,9) 41.6302 estimate D2E/DX2 ! ! D20 D(6,2,7,10) 164.3274 estimate D2E/DX2 ! ! D21 D(2,3,4,1) -34.0608 estimate D2E/DX2 ! ! D22 D(2,3,4,19) 173.6296 estimate D2E/DX2 ! ! D23 D(16,3,4,1) 146.1154 estimate D2E/DX2 ! ! D24 D(16,3,4,19) -6.1941 estimate D2E/DX2 ! ! D25 D(2,3,16,13) -14.0078 estimate D2E/DX2 ! ! D26 D(2,3,16,17) -136.7268 estimate D2E/DX2 ! ! D27 D(2,3,16,18) 107.9685 estimate D2E/DX2 ! ! D28 D(4,3,16,13) 165.8111 estimate D2E/DX2 ! ! D29 D(4,3,16,17) 43.0921 estimate D2E/DX2 ! ! D30 D(4,3,16,18) -72.2126 estimate D2E/DX2 ! ! D31 D(1,4,19,20) 67.4164 estimate D2E/DX2 ! ! D32 D(1,4,19,21) -171.1512 estimate D2E/DX2 ! ! D33 D(1,4,19,22) -51.2888 estimate D2E/DX2 ! ! D34 D(3,4,19,20) -136.3702 estimate D2E/DX2 ! ! D35 D(3,4,19,21) -14.9378 estimate D2E/DX2 ! ! D36 D(3,4,19,22) 104.9246 estimate D2E/DX2 ! ! D37 D(2,7,10,11) 167.7586 estimate D2E/DX2 ! ! D38 D(2,7,10,12) -75.4542 estimate D2E/DX2 ! ! D39 D(2,7,10,13) 45.5646 estimate D2E/DX2 ! ! D40 D(8,7,10,11) 46.5097 estimate D2E/DX2 ! ! D41 D(8,7,10,12) 163.2969 estimate D2E/DX2 ! ! D42 D(8,7,10,13) -75.6842 estimate D2E/DX2 ! ! D43 D(9,7,10,11) -69.469 estimate D2E/DX2 ! ! D44 D(9,7,10,12) 47.3183 estimate D2E/DX2 ! ! D45 D(9,7,10,13) 168.3371 estimate D2E/DX2 ! ! D46 D(7,10,13,14) 177.7936 estimate D2E/DX2 ! ! D47 D(7,10,13,15) 61.1029 estimate D2E/DX2 ! ! D48 D(7,10,13,16) -60.0893 estimate D2E/DX2 ! ! D49 D(11,10,13,14) 55.6966 estimate D2E/DX2 ! ! D50 D(11,10,13,15) -60.994 estimate D2E/DX2 ! ! D51 D(11,10,13,16) 177.8138 estimate D2E/DX2 ! ! D52 D(12,10,13,14) -61.2413 estimate D2E/DX2 ! ! D53 D(12,10,13,15) -177.932 estimate D2E/DX2 ! ! D54 D(12,10,13,16) 60.8758 estimate D2E/DX2 ! ! D55 D(10,13,16,3) 43.6543 estimate D2E/DX2 ! ! D56 D(10,13,16,17) 166.7125 estimate D2E/DX2 ! ! D57 D(10,13,16,18) -77.3517 estimate D2E/DX2 ! ! D58 D(14,13,16,3) 165.994 estimate D2E/DX2 ! ! D59 D(14,13,16,17) -70.9477 estimate D2E/DX2 ! ! D60 D(14,13,16,18) 44.9881 estimate D2E/DX2 ! ! D61 D(15,13,16,3) -77.5217 estimate D2E/DX2 ! ! D62 D(15,13,16,17) 45.5365 estimate D2E/DX2 ! ! D63 D(15,13,16,18) 161.4723 estimate D2E/DX2 ! ! D64 D(4,19,22,23) -130.5916 estimate D2E/DX2 ! ! D65 D(4,19,22,24) 114.0887 estimate D2E/DX2 ! ! D66 D(4,19,22,25) -7.9278 estimate D2E/DX2 ! ! D67 D(20,19,22,23) 108.25 estimate D2E/DX2 ! ! D68 D(20,19,22,24) -7.0696 estimate D2E/DX2 ! ! D69 D(20,19,22,25) -129.0862 estimate D2E/DX2 ! ! D70 D(21,19,22,23) -9.4715 estimate D2E/DX2 ! ! D71 D(21,19,22,24) -124.7912 estimate D2E/DX2 ! ! D72 D(21,19,22,25) 113.1923 estimate D2E/DX2 ! ! D73 D(19,22,25,26) -80.5254 estimate D2E/DX2 ! ! D74 D(19,22,25,27) 163.7056 estimate D2E/DX2 ! ! D75 D(19,22,25,28) 40.4794 estimate D2E/DX2 ! ! D76 D(23,22,25,26) 42.4472 estimate D2E/DX2 ! ! D77 D(23,22,25,27) -73.3218 estimate D2E/DX2 ! ! D78 D(23,22,25,28) 163.452 estimate D2E/DX2 ! ! D79 D(24,22,25,26) 157.8105 estimate D2E/DX2 ! ! D80 D(24,22,25,27) 42.0414 estimate D2E/DX2 ! ! D81 D(24,22,25,28) -81.1848 estimate D2E/DX2 ! ! D82 D(22,25,28,1) -10.6499 estimate D2E/DX2 ! ! D83 D(22,25,28,29) 109.3479 estimate D2E/DX2 ! ! D84 D(22,25,28,30) -132.1324 estimate D2E/DX2 ! ! D85 D(26,25,28,1) 110.8602 estimate D2E/DX2 ! ! D86 D(26,25,28,29) -129.1421 estimate D2E/DX2 ! ! D87 D(26,25,28,30) -10.6223 estimate D2E/DX2 ! ! D88 D(27,25,28,1) -133.6057 estimate D2E/DX2 ! ! D89 D(27,25,28,29) -13.608 estimate D2E/DX2 ! ! D90 D(27,25,28,30) 104.9118 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 1.691534 -0.958798 -0.976773 2 6 0 -1.279737 -0.939821 -0.763847 3 6 0 -0.508219 0.116307 -0.432062 4 6 0 0.887099 0.151881 -0.862206 5 1 0 2.525758 -0.988576 -1.669100 6 1 0 -0.882296 -1.764679 -1.354513 7 6 0 -2.720786 -1.074168 -0.380293 8 1 0 -3.347543 -0.886739 -1.278329 9 1 0 -2.934813 -2.117904 -0.075037 10 6 0 -3.121585 -0.109970 0.746356 11 1 0 -4.220832 -0.079679 0.850647 12 1 0 -2.727027 -0.480292 1.711953 13 6 0 -2.572003 1.293980 0.465499 14 1 0 -2.893158 1.996894 1.255278 15 1 0 -2.997835 1.676349 -0.482571 16 6 0 -1.039379 1.276288 0.371797 17 1 0 -0.685348 2.233788 -0.063109 18 1 0 -0.599305 1.222339 1.389769 19 6 0 1.776448 1.344869 -0.658817 20 1 0 2.392144 1.590930 -1.540241 21 1 0 1.218359 2.259725 -0.402044 22 6 0 2.701200 0.886357 0.535148 23 1 0 2.709676 1.682059 1.298542 24 1 0 3.731265 0.804660 0.144584 25 6 0 2.341119 -0.458804 1.244592 26 1 0 1.522179 -0.260810 1.959534 27 1 0 3.215473 -0.782608 1.831944 28 6 0 1.875732 -1.657777 0.324666 29 1 0 2.639081 -2.449189 0.280312 30 1 0 0.960078 -2.112459 0.737684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.978951 0.000000 3 C 2.508281 1.349343 0.000000 4 C 1.376172 2.428305 1.460548 0.000000 5 H 1.084497 3.911988 3.457752 2.153352 0.000000 6 H 2.723368 1.089604 2.128135 2.654492 3.509435 7 C 4.453950 1.497259 2.513039 3.840868 5.403200 8 H 5.048606 2.131509 3.127943 4.379964 5.887167 9 H 4.853838 2.145138 3.317759 4.514263 5.799505 10 C 5.182258 2.522255 2.875683 4.327307 6.204745 11 H 6.250471 3.463593 3.932842 5.392443 7.258905 12 H 5.194410 2.904376 3.142585 4.481946 6.267505 13 C 5.033180 2.858515 2.540026 3.877187 5.979443 14 H 5.893858 3.912070 3.474429 4.709369 6.843221 15 H 5.401705 3.142503 2.938447 4.190565 6.246580 16 C 3.777848 2.501719 1.507938 2.549190 4.690956 17 H 4.083743 3.303956 2.156670 2.728641 4.824317 18 H 3.950421 3.126657 2.133230 2.902872 4.900086 19 C 2.327056 3.817212 2.603937 1.501842 2.650868 20 H 2.703602 4.526610 3.437249 2.189921 2.586176 21 H 3.303498 4.075350 2.752492 2.182771 3.723732 22 C 2.590353 4.568389 3.439308 2.404790 2.899114 23 H 3.631501 5.200300 3.975100 3.214353 3.996626 24 H 2.920227 5.383178 4.333541 3.086912 2.821062 25 C 2.367787 4.168429 3.355689 2.631674 2.967213 26 H 3.022874 3.965929 3.159820 2.921619 3.834553 27 H 3.200363 5.193242 4.449680 3.681445 3.574275 28 C 1.488705 3.414280 3.066469 2.379269 2.201242 29 H 2.167804 4.327308 4.122468 3.337717 2.438532 30 H 2.192105 2.940484 2.914035 2.773483 3.083355 6 7 8 9 10 6 H 0.000000 7 C 2.192249 0.000000 8 H 2.618019 1.111046 0.000000 9 H 2.444310 1.108320 1.770318 0.000000 10 C 3.487998 1.536117 2.180316 2.177469 0.000000 11 H 4.341403 2.180449 2.438548 2.581685 1.104599 12 H 3.802091 2.174907 3.080913 2.432752 1.106884 13 C 3.939917 2.519052 2.897919 3.473437 1.533622 14 H 5.000401 3.483709 3.865355 4.324701 2.179462 15 H 4.132368 2.766326 2.706464 3.816597 2.171753 16 C 3.500329 2.986204 3.567804 3.913166 2.529345 17 H 4.206454 3.896946 4.278052 4.898720 3.476160 18 H 4.066134 3.592735 4.372616 4.330990 2.924196 19 C 4.149964 5.114140 5.623091 5.876017 5.299226 20 H 4.692181 5.881350 6.257112 6.654227 6.206673 21 H 4.638510 5.160637 5.613873 6.043129 5.076356 22 C 4.841514 5.837775 6.558953 6.415805 5.911184 23 H 5.641008 6.317056 7.066038 6.941664 6.125348 24 H 5.489421 6.740508 7.415864 7.281910 6.939757 25 C 4.341781 5.351804 6.237719 5.685903 5.496459 26 H 4.361884 4.913155 5.881304 5.239566 4.801989 27 H 5.282962 6.341780 7.263458 6.576139 6.464460 28 C 3.230757 4.686741 5.517852 4.849002 5.248496 29 H 3.942246 5.572724 6.380461 5.595026 6.234935 30 H 2.809374 3.984555 4.911445 3.978784 4.546428 11 12 13 14 15 11 H 0.000000 12 H 1.770252 0.000000 13 C 2.180347 2.173872 0.000000 14 H 2.497719 2.524401 1.104979 0.000000 15 H 2.521275 3.088749 1.107418 1.770261 0.000000 16 C 3.491359 2.780242 1.535588 2.176306 2.173831 17 H 4.322815 3.832170 2.173047 2.582380 2.415426 18 H 3.886047 2.744076 2.179666 2.424827 3.076480 19 C 6.346273 5.406760 4.491737 5.088626 4.789021 20 H 7.227637 6.408794 5.362269 5.992842 5.493436 21 H 6.052012 5.248118 4.006512 4.440762 4.257124 22 C 6.996234 5.719987 5.289393 5.748802 5.842845 23 H 7.164933 5.865527 5.361035 5.611839 5.978970 24 H 8.032212 6.768846 6.330372 6.821880 6.814246 25 C 6.584689 5.089695 5.274278 5.781715 6.003865 26 H 5.851890 4.262068 4.627293 5.008833 5.490627 27 H 7.533637 5.951395 6.298751 6.735989 7.071679 28 C 6.319426 4.949386 5.339948 6.079882 5.959839 29 H 7.279991 5.892475 6.418801 7.164069 7.026868 30 H 5.566577 4.148242 4.914622 5.657041 5.613302 16 17 18 19 20 16 C 0.000000 17 H 1.109634 0.000000 18 H 1.110334 1.772368 0.000000 19 C 2.999292 2.684303 3.139414 0.000000 20 H 3.940842 3.473635 4.203521 1.102967 0.000000 21 H 2.581348 1.933817 2.755116 1.101979 1.766508 22 C 3.764394 3.693533 3.425871 1.578275 2.213409 23 H 3.883158 3.699282 3.342008 2.194508 2.857940 24 H 4.799281 4.646721 4.525348 2.181419 2.291310 25 C 3.898728 4.256717 3.390193 2.682360 3.458223 26 H 3.383069 3.897086 2.650482 3.081983 4.053912 27 H 4.947206 5.282639 4.332189 3.577826 4.205138 28 C 4.136282 4.674802 3.944023 3.161167 3.781356 29 H 5.236279 5.753263 5.019777 4.002621 4.438238 30 H 3.951621 4.715778 3.738685 3.817040 4.577646 21 22 23 24 25 21 H 0.000000 22 C 2.227843 0.000000 23 H 2.334463 1.102717 0.000000 24 H 2.954778 1.104649 1.773441 0.000000 25 C 3.370816 1.562827 2.173025 2.176893 0.000000 26 H 3.467341 2.175996 2.371033 3.051120 1.104992 27 H 4.270241 2.175224 2.571951 2.373319 1.101965 28 C 4.038201 2.682968 3.577485 3.088532 1.581261 29 H 4.965675 3.345843 4.255465 3.434941 2.231647 30 H 4.525669 3.473532 4.215925 4.067042 2.213324 26 27 28 29 30 26 H 0.000000 27 H 1.776456 0.000000 28 C 2.179291 2.198343 0.000000 29 H 2.975947 2.348889 1.100455 0.000000 30 H 2.288554 2.837731 1.102607 1.772464 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720944 1.091284 -0.809699 2 6 0 1.250844 1.106953 -0.603844 3 6 0 0.506554 -0.010490 -0.469377 4 6 0 -0.889415 -0.001634 -0.898789 5 1 0 -2.558744 1.225773 -1.485079 6 1 0 0.830951 2.015332 -1.034858 7 6 0 2.689936 1.204781 -0.202309 8 1 0 3.316999 1.198978 -1.119468 9 1 0 2.880062 2.180679 0.287434 10 6 0 3.118957 0.062184 0.730466 11 1 0 4.219072 0.040471 0.827489 12 1 0 2.719909 0.241220 1.747274 13 6 0 2.602186 -1.280503 0.199300 14 1 0 2.943765 -2.107030 0.848266 15 1 0 3.032867 -1.473796 -0.802461 16 6 0 1.069176 -1.283744 0.110413 17 1 0 0.736424 -2.154764 -0.491157 18 1 0 0.632502 -1.426353 1.121265 19 6 0 -1.748771 -1.233202 -0.915436 20 1 0 -2.362296 -1.330180 -1.826874 21 1 0 -1.167604 -2.165484 -0.829112 22 6 0 -2.678958 -1.021957 0.341974 23 1 0 -2.664788 -1.943007 0.948150 24 1 0 -3.712438 -0.896030 -0.027227 25 6 0 -2.348287 0.180462 1.283925 26 1 0 -1.521603 -0.123877 1.950992 27 1 0 -3.227560 0.370660 1.920344 28 6 0 -1.916125 1.537601 0.597053 29 1 0 -2.698556 2.304918 0.697200 30 1 0 -1.009874 1.932086 1.085758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7786118 0.6225244 0.5553906 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.252113671486 2.062227824463 -1.530108505530 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 2.363752877871 2.091837804020 -1.141099956999 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 0.957248463993 -0.019823193375 -0.886994196222 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.680750235131 -0.003088405846 -1.698464715584 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.835324909935 2.316375016121 -2.806391746722 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 1.570269910113 3.808425873542 -1.955598782634 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 5.083241607627 2.276705816655 -0.382308466952 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 6.268218998387 2.265740205456 -2.115488085968 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 5.442528170374 4.120885924379 0.543172360508 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 5.893974226559 0.117510235136 1.380379882427 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 7.972890320017 0.076479185124 1.563728474742 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 5.139883330209 0.455839438228 3.301868951270 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 4.917418123462 -2.419799879150 0.376622901218 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 5.562908827195 -3.981709156128 1.602990760116 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 5.731288957278 -2.785071374187 -1.516432315944 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 2.020450111594 -2.425924658121 0.208650470187 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 1.391638756945 -4.071914452789 -0.928152564102 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 1.195255107638 -2.695416320774 2.118883015871 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 43 - 46 -3.304699045888 -2.330413320014 -1.729924178754 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -4.464092381461 -2.513674980459 -3.452291930246 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -2.206452114473 -4.092171239304 -1.566795227645 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 49 - 52 -5.062496583343 -1.931219244331 0.646237185773 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 53 - 53 -5.035719467710 -3.671751933397 1.791744221506 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 54 - 54 -7.015491586601 -1.693252057264 -0.051451011857 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C25 Shell 25 SP 6 bf 55 - 58 -4.437618728118 0.341023174327 2.426267553568 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H26 Shell 26 S 6 bf 59 - 59 -2.875412578214 -0.234093868802 3.686841001161 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 60 - 60 -6.099204791784 0.700446135083 3.628925000090 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C28 Shell 28 SP 6 bf 61 - 64 -3.620951790905 2.905645089494 1.128266351554 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H29 Shell 29 S 6 bf 65 - 65 -5.099531258200 4.355663568990 1.317516427287 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 -1.908385427193 3.651112576628 2.051785504451 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 413.1589859280 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) = 0.670319627108E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 1.0015 ********************************************************************** 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 -- -1.09657 -1.06618 -0.96687 -0.95848 -0.93441 Alpha occ. eigenvalues -- -0.90119 -0.80400 -0.78164 -0.75751 -0.73297 Alpha occ. eigenvalues -- -0.66631 -0.63169 -0.59430 -0.57719 -0.55325 Alpha occ. eigenvalues -- -0.54854 -0.53788 -0.52763 -0.50788 -0.49686 Alpha occ. eigenvalues -- -0.47775 -0.47709 -0.46854 -0.46270 -0.44511 Alpha occ. eigenvalues -- -0.43571 -0.42647 -0.41597 -0.40999 -0.40594 Alpha occ. eigenvalues -- -0.39582 -0.35408 -0.28295 Alpha virt. eigenvalues -- 0.00771 0.07609 0.14191 0.14541 0.14952 Alpha virt. eigenvalues -- 0.15415 0.15570 0.16828 0.17257 0.17835 Alpha virt. eigenvalues -- 0.18261 0.18844 0.19753 0.20434 0.20690 Alpha virt. eigenvalues -- 0.21184 0.21444 0.21828 0.22395 0.22548 Alpha virt. eigenvalues -- 0.22754 0.23047 0.23203 0.23445 0.23703 Alpha virt. eigenvalues -- 0.23981 0.24057 0.24097 0.24169 0.24452 Alpha virt. eigenvalues -- 0.24578 0.25032 0.25248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09657 -1.06618 -0.96687 -0.95848 -0.93441 1 1 C 1S 0.32741 -0.16838 0.08149 0.19510 -0.10779 2 1PX 0.03593 0.01284 -0.07362 0.07220 0.01669 3 1PY -0.10125 0.04137 0.08734 0.00219 -0.08067 4 1PZ 0.07462 -0.04061 0.10211 0.03126 -0.10293 5 2 C 1S 0.17731 0.27470 0.00899 0.38450 0.17731 6 1PX -0.03288 0.06426 0.13652 -0.07398 0.10759 7 1PY -0.06101 -0.07545 0.08815 -0.03954 0.05898 8 1PZ 0.01621 0.04127 0.02229 -0.00649 0.00883 9 3 C 1S 0.28426 0.22753 -0.30517 0.29489 -0.07486 10 1PX -0.04474 0.13600 0.06648 -0.01404 -0.00701 11 1PY 0.00600 0.00149 0.08440 0.18921 0.10027 12 1PZ 0.00161 0.03005 0.01053 -0.05456 -0.04585 13 4 C 1S 0.38753 -0.10185 -0.25846 0.17167 0.07228 14 1PX -0.05662 0.12013 -0.08652 0.10765 -0.07194 15 1PY 0.01345 -0.01140 0.10025 0.15156 -0.09483 16 1PZ 0.06459 -0.00828 0.00123 0.02446 -0.04057 17 5 H 1S 0.11641 -0.06924 0.03871 0.05259 -0.02803 18 6 H 1S 0.06767 0.07839 0.01148 0.17913 0.08150 19 7 C 1S 0.11482 0.33563 0.28877 0.12382 0.34892 20 1PX -0.02758 -0.03626 0.03465 -0.10111 -0.01008 21 1PY -0.03108 -0.07993 -0.01793 0.04727 0.02428 22 1PZ 0.00604 0.02624 0.03285 -0.05223 -0.00152 23 8 H 1S 0.04424 0.13400 0.12602 0.04810 0.15393 24 9 H 1S 0.04022 0.12322 0.13306 0.05759 0.16785 25 10 C 1S 0.11926 0.36460 0.26322 -0.17437 0.10901 26 1PX -0.02943 -0.06235 0.01143 -0.00647 0.01637 27 1PY -0.00757 -0.01356 0.05722 0.10070 0.14078 28 1PZ -0.02383 -0.06520 -0.03045 -0.00960 -0.03137 29 11 H 1S 0.04119 0.13687 0.12424 -0.08429 0.05547 30 12 H 1S 0.05077 0.14994 0.10641 -0.07390 0.04176 31 13 C 1S 0.13592 0.35505 0.02097 -0.31269 -0.24003 32 1PX -0.03265 -0.03728 0.09962 0.00401 0.08651 33 1PY 0.02840 0.08087 0.06709 0.00775 0.06406 34 1PZ -0.00063 0.00873 0.02635 -0.02426 0.00368 35 14 H 1S 0.04905 0.13258 0.00722 -0.15243 -0.11933 36 15 H 1S 0.05599 0.14709 0.01169 -0.12895 -0.09654 37 16 C 1S 0.19611 0.29193 -0.27505 -0.16762 -0.31421 38 1PX -0.01230 0.07939 0.07917 -0.08838 -0.04588 39 1PY 0.04558 0.05859 -0.02389 0.08444 0.01989 40 1PZ -0.01794 -0.00635 0.04183 -0.03686 -0.01095 41 17 H 1S 0.08742 0.09998 -0.14686 -0.09170 -0.13178 42 18 H 1S 0.08675 0.11053 -0.11666 -0.08255 -0.13802 43 19 C 1S 0.30928 -0.14468 -0.23843 -0.22846 0.32988 44 1PX 0.01485 0.02477 -0.07575 0.06330 -0.04468 45 1PY 0.08774 -0.04412 -0.01159 0.04745 -0.00331 46 1PZ 0.05253 -0.02649 0.02093 -0.04920 0.01858 47 20 H 1S 0.11618 -0.06095 -0.09485 -0.10263 0.15566 48 21 H 1S 0.12043 -0.03656 -0.13427 -0.11447 0.13084 49 22 C 1S 0.28220 -0.17256 0.05362 -0.30954 0.23684 50 1PX 0.05824 -0.02274 -0.03747 -0.00829 0.02081 51 1PY 0.05383 -0.03391 0.07340 0.02540 -0.06707 52 1PZ -0.02775 0.01050 0.09313 0.01393 -0.08625 53 23 H 1S 0.10468 -0.06373 0.01901 -0.15019 0.11287 54 24 H 1S 0.11404 -0.07395 0.03188 -0.13848 0.10877 55 25 C 1S 0.27567 -0.17219 0.30433 -0.11615 -0.13007 56 1PX 0.02352 -0.00452 -0.00201 0.03843 -0.03427 57 1PY 0.00163 -0.00166 0.06646 0.09945 -0.12859 58 1PZ -0.07849 0.04430 -0.00778 0.00762 -0.01967 59 26 H 1S 0.11712 -0.06604 0.12304 -0.05044 -0.06265 60 27 H 1S 0.09925 -0.06661 0.14506 -0.05874 -0.06282 61 28 C 1S 0.27789 -0.16251 0.33102 0.14179 -0.32271 62 1PX 0.00867 0.00924 -0.03431 0.04211 0.00285 63 1PY -0.08867 0.04871 -0.03513 0.01812 0.00251 64 1PZ -0.04719 0.02196 0.02462 -0.05550 -0.00572 65 29 H 1S 0.09555 -0.06122 0.15268 0.05331 -0.14796 66 30 H 1S 0.11003 -0.05489 0.13399 0.07797 -0.14498 6 7 8 9 10 O O O O O Eigenvalues -- -0.90119 -0.80400 -0.78164 -0.75751 -0.73297 1 1 C 1S 0.36066 -0.02293 -0.21213 -0.26697 -0.13300 2 1PX 0.02283 -0.10546 0.07433 -0.02269 0.08367 3 1PY -0.07525 0.09535 -0.04737 0.12616 -0.14143 4 1PZ -0.02990 0.07560 0.03220 0.12289 -0.06273 5 2 C 1S -0.24530 -0.05931 -0.27531 0.16543 0.07120 6 1PX 0.02797 0.21655 -0.02896 -0.13171 0.07305 7 1PY 0.05761 0.09179 -0.07775 -0.05962 0.12015 8 1PZ -0.00394 0.03215 0.03485 -0.02148 -0.04961 9 3 C 1S -0.21203 -0.15853 0.15843 0.09230 -0.13258 10 1PX -0.12558 0.07732 -0.17692 0.06281 -0.08159 11 1PY -0.02710 -0.19633 -0.16721 0.14842 0.04761 12 1PZ -0.02482 0.08094 0.01389 -0.04610 -0.07880 13 4 C 1S 0.25429 -0.15952 0.17110 -0.14103 0.17847 14 1PX -0.17680 -0.09116 0.15346 0.10168 -0.06102 15 1PY 0.07295 -0.14162 -0.13609 -0.17262 -0.09144 16 1PZ -0.03744 -0.01618 0.04824 -0.00468 -0.05361 17 5 H 1S 0.16234 0.01594 -0.14840 -0.14765 -0.09230 18 6 H 1S -0.08803 -0.03549 -0.16731 0.07967 0.08362 19 7 C 1S -0.00438 0.29538 0.02718 -0.20583 0.09213 20 1PX 0.10606 0.00404 0.16990 -0.07558 -0.04031 21 1PY -0.04116 0.10738 -0.06098 -0.07720 0.08736 22 1PZ 0.06310 -0.05493 0.13930 0.01233 -0.11820 23 8 H 1S 0.00362 0.15703 0.00115 -0.12254 0.08747 24 9 H 1S 0.00378 0.17234 0.03388 -0.13685 0.05321 25 10 C 1S 0.24913 -0.20899 0.29147 0.09725 -0.19314 26 1PX 0.03794 -0.04498 0.07882 0.01834 -0.01852 27 1PY -0.03958 0.15294 0.13463 -0.11735 -0.08111 28 1PZ 0.01208 -0.06483 0.07688 0.04341 -0.09900 29 11 H 1S 0.13457 -0.12543 0.18037 0.05863 -0.10360 30 12 H 1S 0.10661 -0.10305 0.16877 0.05084 -0.14616 31 13 C 1S 0.15243 -0.16532 -0.29035 0.09021 0.23288 32 1PX 0.09409 -0.16653 0.02540 0.12365 0.06425 33 1PY 0.03277 -0.05431 0.13590 0.03868 -0.13189 34 1PZ 0.03764 -0.05308 0.05710 0.02629 -0.06246 35 14 H 1S 0.08388 -0.09917 -0.16663 0.05540 0.15608 36 15 H 1S 0.06696 -0.07667 -0.16803 0.04937 0.16906 37 16 C 1S -0.13501 0.28859 0.02371 -0.22345 -0.11990 38 1PX 0.06310 -0.07917 -0.20764 0.04722 0.11891 39 1PY -0.05241 -0.08381 0.07335 0.06777 -0.09259 40 1PZ 0.02691 0.00208 -0.02416 -0.03096 -0.01526 41 17 H 1S -0.05398 0.18855 0.02453 -0.11698 -0.02085 42 18 H 1S -0.05874 0.15148 0.04157 -0.13282 -0.08016 43 19 C 1S 0.11674 0.21123 0.01507 0.31518 0.12988 44 1PX 0.05446 0.02142 0.16299 -0.01508 0.14984 45 1PY 0.09125 -0.08745 0.01855 -0.16466 0.06615 46 1PZ -0.08456 -0.05614 -0.02513 -0.06277 -0.11727 47 20 H 1S 0.06901 0.11873 -0.03668 0.18728 0.06137 48 21 H 1S 0.01740 0.15646 0.04992 0.20744 0.06208 49 22 C 1S -0.28932 -0.14853 -0.18792 -0.07699 -0.29045 50 1PX 0.04229 0.05107 0.07323 0.05050 0.12658 51 1PY -0.01668 -0.03799 0.05953 -0.09172 0.12954 52 1PZ -0.13231 -0.10898 0.06389 -0.13635 0.04733 53 23 H 1S -0.16542 -0.08271 -0.09342 -0.03360 -0.18259 54 24 H 1S -0.13002 -0.07547 -0.13509 -0.04136 -0.20545 55 25 C 1S -0.34741 -0.11021 0.19095 -0.09181 0.29963 56 1PX 0.04680 0.04305 0.04334 0.04691 0.04577 57 1PY 0.08962 0.13591 0.04871 0.15487 0.05024 58 1PZ -0.04941 -0.01642 0.09789 0.00766 0.16189 59 26 H 1S -0.17108 -0.05576 0.13539 -0.04356 0.20456 60 27 H 1S -0.18741 -0.06209 0.10537 -0.04491 0.17732 61 28 C 1S 0.05277 0.25112 0.00219 0.29180 -0.12720 62 1PX 0.04094 -0.02156 0.00296 0.00244 -0.00935 63 1PY 0.03580 0.08303 -0.04429 0.13801 -0.12805 64 1PZ -0.14647 0.01433 0.14093 0.12885 0.15904 65 29 H 1S 0.01433 0.15648 -0.01010 0.19569 -0.09892 66 30 H 1S 0.00942 0.12101 0.02790 0.19839 -0.04762 11 12 13 14 15 O O O O O Eigenvalues -- -0.66631 -0.63169 -0.59430 -0.57719 -0.55325 1 1 C 1S 0.16219 -0.06173 -0.09474 -0.20020 0.05547 2 1PX -0.17880 0.16394 0.15458 0.04550 0.24816 3 1PY -0.00330 -0.04196 -0.16079 -0.15814 -0.05590 4 1PZ -0.15715 0.07128 0.17792 -0.02797 -0.17210 5 2 C 1S 0.18438 0.16469 -0.02551 0.00158 -0.10827 6 1PX -0.01290 -0.07519 0.13705 0.04166 -0.08429 7 1PY -0.04127 0.35350 -0.12482 0.04170 -0.12891 8 1PZ 0.04005 -0.05694 0.15826 0.02033 0.04835 9 3 C 1S -0.07201 -0.21273 -0.04846 -0.00487 0.00253 10 1PX 0.28108 -0.16270 0.13032 -0.05102 0.01172 11 1PY 0.06979 0.10612 0.00697 -0.02508 0.12287 12 1PZ 0.08287 0.01014 0.16378 -0.00478 -0.02251 13 4 C 1S -0.18651 0.04894 0.01179 0.16810 0.04015 14 1PX -0.23045 -0.01044 -0.20160 -0.04355 0.01938 15 1PY 0.01256 0.06561 0.01319 -0.09769 0.30058 16 1PZ -0.10985 0.04666 0.11996 -0.05880 -0.13983 17 5 H 1S 0.22366 -0.14451 -0.21831 -0.12356 -0.02520 18 6 H 1S 0.06020 0.30167 -0.15593 0.00382 -0.11148 19 7 C 1S -0.15922 -0.07757 0.02508 0.01344 0.05037 20 1PX -0.18073 -0.10284 -0.14905 -0.07002 0.12218 21 1PY -0.09832 0.18168 -0.11501 0.06567 -0.01057 22 1PZ 0.08199 0.06980 0.04598 0.04875 0.09885 23 8 H 1S -0.18178 -0.11082 -0.07175 -0.04887 0.01518 24 9 H 1S -0.12611 0.07787 -0.06140 0.05283 0.06324 25 10 C 1S 0.12363 0.07502 -0.03355 -0.01485 -0.02638 26 1PX -0.07734 0.04123 -0.25581 -0.10774 -0.08505 27 1PY -0.00001 -0.00946 -0.01706 -0.00095 0.11287 28 1PZ 0.14802 0.27498 -0.05656 0.09220 -0.03402 29 11 H 1S 0.01701 0.07908 -0.19223 -0.07544 -0.07685 30 12 H 1S 0.15983 0.19099 0.00931 0.07669 0.00023 31 13 C 1S -0.13837 -0.05201 0.03169 0.01795 0.00899 32 1PX -0.12255 -0.04945 -0.12029 -0.08265 -0.14008 33 1PY 0.12256 -0.12089 0.14155 -0.01467 -0.02204 34 1PZ 0.10957 0.23416 0.03638 0.10767 -0.00553 35 14 H 1S -0.10654 0.11484 -0.06759 0.04242 -0.01685 36 15 H 1S -0.17162 -0.15983 -0.05690 -0.07807 -0.02742 37 16 C 1S 0.10157 0.09975 -0.01633 0.02523 0.03101 38 1PX 0.00594 -0.05386 0.12511 0.05930 0.12776 39 1PY 0.03944 -0.26027 0.19272 0.03478 -0.03140 40 1PZ 0.08792 0.22497 0.12220 0.08471 0.07306 41 17 H 1S -0.00076 0.11355 -0.18852 -0.06880 -0.02592 42 18 H 1S 0.09308 0.21978 0.01924 0.03582 0.03035 43 19 C 1S 0.12698 -0.02757 0.01751 -0.03376 -0.00393 44 1PX -0.05929 0.03186 -0.06291 -0.09206 -0.20868 45 1PY -0.02520 -0.02155 0.15633 0.32095 -0.14468 46 1PZ -0.16438 0.08620 0.15367 -0.13341 -0.27414 47 20 H 1S 0.16906 -0.07221 -0.06791 0.07416 0.24691 48 21 H 1S 0.04645 0.02434 -0.11317 -0.25009 -0.01055 49 22 C 1S -0.17973 0.03372 0.03432 0.03710 -0.03268 50 1PX 0.04255 0.05879 0.18654 -0.28796 -0.20754 51 1PY 0.11356 -0.06816 0.03186 0.21849 -0.22795 52 1PZ -0.02826 0.02882 -0.08389 -0.18639 0.00538 53 23 H 1S -0.15337 0.06549 -0.03261 -0.18604 0.11949 54 24 H 1S -0.09077 -0.03440 -0.08498 0.26296 0.10244 55 25 C 1S 0.17473 -0.04213 -0.02972 -0.03223 -0.02070 56 1PX -0.03748 0.10669 0.26772 -0.28752 0.02611 57 1PY 0.02848 -0.04034 -0.02355 0.17121 0.02803 58 1PZ 0.09939 0.00024 -0.12186 -0.11376 0.31456 59 26 H 1S 0.09499 0.04489 0.07624 -0.24187 0.13299 60 27 H 1S 0.13985 -0.08125 -0.21228 0.12109 0.10722 61 28 C 1S -0.14636 0.01889 0.03305 0.05274 -0.01368 62 1PX -0.11184 0.14948 0.22381 -0.19262 0.24535 63 1PY -0.11316 0.00646 -0.13983 0.07343 0.14526 64 1PZ -0.03973 0.04102 0.05885 0.17634 0.18131 65 29 H 1S -0.07029 -0.05553 -0.15577 0.16586 -0.04405 66 30 H 1S -0.15853 0.10627 0.11805 -0.01352 0.22450 16 17 18 19 20 O O O O O Eigenvalues -- -0.54854 -0.53788 -0.52763 -0.50788 -0.49686 1 1 C 1S -0.05602 -0.02988 -0.00214 -0.05351 -0.06229 2 1PX 0.11719 0.06586 0.02899 -0.19228 0.02387 3 1PY -0.11379 -0.07786 -0.00093 -0.03828 -0.09694 4 1PZ 0.11040 -0.17422 0.07397 -0.28222 -0.02822 5 2 C 1S 0.07188 0.09840 -0.00073 0.01854 0.01074 6 1PX -0.11345 0.16548 -0.04235 -0.08471 -0.18664 7 1PY 0.02043 0.13112 -0.01299 -0.07498 -0.29005 8 1PZ -0.13700 -0.09493 0.08597 0.02071 -0.01290 9 3 C 1S -0.06414 -0.17294 -0.01762 0.09847 -0.05301 10 1PX 0.11572 0.03108 0.02790 0.15686 0.08977 11 1PY 0.04970 -0.10228 0.03627 -0.03089 0.37216 12 1PZ -0.04694 -0.09586 -0.08221 0.03870 -0.10616 13 4 C 1S -0.09009 0.16147 -0.00418 -0.02620 0.03529 14 1PX -0.12057 -0.13555 0.00324 -0.13236 -0.09667 15 1PY 0.11759 -0.08121 0.00857 -0.15300 0.02363 16 1PZ 0.01193 -0.14294 0.00636 -0.08265 -0.02033 17 5 H 1S -0.14716 0.01300 -0.05155 0.20182 -0.05250 18 6 H 1S 0.11718 0.11334 -0.02097 -0.01794 -0.12275 19 7 C 1S -0.07671 -0.06262 -0.00585 -0.02420 0.03460 20 1PX 0.14729 -0.18126 -0.10732 0.05918 0.22751 21 1PY -0.14104 -0.25714 0.09045 0.20455 -0.19759 22 1PZ -0.13151 -0.09630 0.41484 0.06660 0.00859 23 8 H 1S 0.09852 -0.04609 -0.28778 -0.02778 0.10694 24 9 H 1S -0.14828 -0.24439 0.17419 0.14985 -0.08171 25 10 C 1S 0.07326 0.10215 0.01436 -0.04925 -0.00661 26 1PX 0.31673 -0.07191 -0.13516 0.22310 0.03242 27 1PY 0.04239 -0.05159 0.28821 0.06180 0.21831 28 1PZ -0.12061 -0.09823 0.16261 0.13365 -0.08941 29 11 H 1S 0.25275 -0.00567 -0.08483 0.14823 0.01174 30 12 H 1S -0.11679 -0.00366 0.17631 0.01347 -0.04608 31 13 C 1S -0.10066 -0.04753 0.01379 -0.01360 -0.03248 32 1PX 0.01680 -0.06316 -0.13268 0.06234 -0.19144 33 1PY 0.03182 0.24788 -0.13947 -0.20618 -0.15618 34 1PZ -0.22550 -0.16147 -0.28510 -0.03465 0.07440 35 14 H 1S -0.15764 -0.23985 -0.06953 0.10730 0.05989 36 15 H 1S 0.09620 0.03273 0.16560 0.05821 -0.09861 37 16 C 1S 0.11521 0.05415 -0.01783 0.01162 -0.00086 38 1PX -0.05957 0.03223 0.17488 -0.04539 0.18025 39 1PY -0.17820 -0.09103 -0.16148 0.09119 -0.26421 40 1PZ -0.14514 -0.15414 -0.37610 -0.07240 0.19115 41 17 H 1S 0.21118 0.13135 0.19642 -0.02763 0.04128 42 18 H 1S -0.00581 -0.07220 -0.28471 -0.03185 0.09968 43 19 C 1S -0.00247 -0.05591 -0.00317 -0.00322 0.03534 44 1PX -0.22552 0.20400 0.04692 -0.11695 0.08868 45 1PY 0.07050 0.15828 -0.03552 0.32296 0.02377 46 1PZ -0.05434 0.05073 0.03041 0.09117 0.19893 47 20 H 1S 0.11073 -0.14967 -0.03817 -0.02627 -0.14497 48 21 H 1S -0.11191 -0.03216 0.05063 -0.24471 0.04965 49 22 C 1S 0.00771 0.03841 0.00607 0.05284 0.01951 50 1PX -0.06047 -0.00017 0.01550 0.16432 0.21109 51 1PY 0.16044 -0.14086 0.04903 -0.03045 -0.02535 52 1PZ -0.19619 0.15863 0.01601 -0.08110 0.02802 53 23 H 1S -0.17072 0.16718 -0.02116 0.01425 0.04089 54 24 H 1S 0.10135 -0.03173 -0.00875 -0.06636 -0.14881 55 25 C 1S 0.02980 -0.07010 0.01845 -0.03014 -0.00500 56 1PX 0.08907 -0.04833 -0.02169 0.25777 -0.09288 57 1PY 0.09141 -0.07632 0.00710 -0.08900 0.02665 58 1PZ -0.12839 0.12268 -0.08073 0.07955 -0.07434 59 26 H 1S -0.01316 0.00512 -0.04726 0.18024 -0.09453 60 27 H 1S -0.07834 0.03478 -0.01150 -0.14681 0.02523 61 28 C 1S 0.00623 0.03268 0.00742 -0.00505 0.01218 62 1PX 0.13226 0.01254 -0.00052 0.02189 -0.24175 63 1PY -0.20072 0.27541 -0.07526 0.19474 0.06935 64 1PZ 0.05843 0.15765 -0.04596 0.23666 0.04913 65 29 H 1S -0.16066 0.15926 -0.03761 0.10237 0.17460 66 30 H 1S 0.04428 0.13910 -0.03088 0.14159 -0.10856 21 22 23 24 25 O O O O O Eigenvalues -- -0.47775 -0.47709 -0.46854 -0.46270 -0.44511 1 1 C 1S 0.00150 -0.02881 0.02888 0.02243 0.04206 2 1PX 0.02764 -0.08829 0.01774 0.22210 -0.09958 3 1PY -0.08001 0.10100 -0.15927 -0.11751 0.03173 4 1PZ -0.04215 -0.01418 -0.12253 0.16818 -0.16558 5 2 C 1S 0.03179 -0.07156 -0.03015 -0.00017 -0.00350 6 1PX -0.09360 -0.31274 0.05654 -0.03708 -0.12643 7 1PY 0.14481 0.26153 0.04107 -0.01462 -0.02241 8 1PZ 0.19802 -0.19378 -0.07226 0.01258 0.00187 9 3 C 1S -0.03462 -0.00319 0.02933 0.00909 -0.01365 10 1PX -0.07116 -0.12656 -0.00933 0.26271 0.09846 11 1PY 0.05483 -0.02052 -0.10101 -0.08244 0.04958 12 1PZ 0.24866 -0.04650 -0.02935 0.14127 0.03912 13 4 C 1S -0.00491 -0.01774 0.00139 -0.00029 -0.04822 14 1PX -0.06640 0.12156 0.01442 -0.26841 -0.07332 15 1PY 0.07514 -0.06029 0.18512 0.08343 -0.11362 16 1PZ 0.09951 0.00695 0.06843 -0.00642 -0.01738 17 5 H 1S -0.00413 0.05413 0.04574 -0.21791 0.16837 18 6 H 1S 0.07683 0.27274 0.01179 0.00453 0.02599 19 7 C 1S -0.00844 -0.04721 -0.01397 -0.06662 -0.01502 20 1PX -0.07271 0.31803 -0.00447 0.05272 0.11978 21 1PY -0.01058 0.10318 0.10293 0.28525 0.05557 22 1PZ 0.34296 0.06750 -0.14467 -0.09124 0.02945 23 8 H 1S -0.24682 0.06906 0.08137 0.04378 0.02477 24 9 H 1S 0.09397 0.11203 0.01338 0.13591 0.05817 25 10 C 1S 0.00224 0.02827 0.00146 -0.04847 -0.01146 26 1PX 0.09016 -0.12759 -0.04431 0.27719 0.02702 27 1PY 0.06675 -0.02482 -0.11786 -0.10853 -0.01620 28 1PZ -0.29828 -0.08750 0.14748 0.15839 -0.04002 29 11 H 1S 0.04894 -0.08895 -0.02157 0.20582 0.01290 30 12 H 1S -0.21591 -0.01270 0.09958 -0.00488 -0.04467 31 13 C 1S 0.01337 0.07736 0.01005 0.00066 0.01957 32 1PX 0.20802 -0.30773 -0.04841 -0.11065 -0.06989 33 1PY 0.06644 0.28436 0.07046 0.00982 0.03229 34 1PZ -0.26491 -0.11787 0.04175 -0.05269 0.04241 35 14 H 1S -0.10170 -0.25221 -0.02892 -0.05790 -0.00663 36 15 H 1S 0.23353 -0.00604 -0.04517 0.00190 -0.04630 37 16 C 1S 0.00647 0.06179 0.01323 0.06797 -0.00952 38 1PX -0.20203 0.30105 0.04789 0.12405 0.08527 39 1PY 0.06323 0.14824 0.06007 0.26896 0.06066 40 1PZ 0.25392 0.07787 -0.15924 -0.06260 0.03127 41 17 H 1S -0.09061 -0.16366 0.02693 -0.12567 -0.05088 42 18 H 1S 0.22924 -0.01593 -0.12236 -0.07440 -0.01757 43 19 C 1S 0.01230 0.03418 -0.02329 0.03603 0.02302 44 1PX -0.03276 -0.09569 -0.13234 0.09162 0.34186 45 1PY -0.03568 0.04200 -0.13440 -0.00737 -0.10586 46 1PZ 0.13578 0.00592 0.33240 -0.05642 0.23371 47 20 H 1S -0.06216 0.05393 -0.15843 0.00876 -0.28212 48 21 H 1S 0.02246 -0.06980 0.04411 0.04556 0.23701 49 22 C 1S -0.02140 0.01576 -0.01015 -0.02961 0.00992 50 1PX 0.03664 0.11577 0.06417 0.09089 -0.17217 51 1PY -0.10216 0.05567 -0.32296 -0.07583 0.18362 52 1PZ -0.10198 -0.02699 -0.31099 0.21771 -0.11440 53 23 H 1S 0.01261 -0.03881 0.07348 0.12818 -0.17132 54 24 H 1S -0.02064 -0.06092 -0.00093 -0.15087 0.18081 55 25 C 1S -0.01983 0.02249 -0.00191 -0.02264 -0.00203 56 1PX -0.11095 0.08046 0.04426 -0.28173 -0.16720 57 1PY 0.11666 -0.07853 0.44194 -0.05377 0.05148 58 1PZ 0.10383 -0.02718 0.12457 0.01130 -0.02486 59 26 H 1S -0.04233 0.06035 -0.01513 -0.16331 -0.12013 60 27 H 1S 0.12159 -0.06063 0.08862 0.16314 0.10210 61 28 C 1S -0.03179 -0.01118 -0.01625 0.01633 -0.02293 62 1PX -0.11384 -0.07832 -0.19667 0.00554 0.37933 63 1PY 0.03403 0.03519 -0.21649 0.07283 -0.02946 64 1PZ 0.05346 -0.04981 0.20479 -0.11053 0.17306 65 29 H 1S 0.06837 0.05179 -0.00206 0.03794 -0.23351 66 30 H 1S -0.05308 -0.05472 -0.12429 -0.01102 0.28902 26 27 28 29 30 O O O O O Eigenvalues -- -0.43571 -0.42647 -0.41597 -0.40999 -0.40594 1 1 C 1S 0.04742 0.02199 0.00549 0.00446 0.00905 2 1PX 0.11144 -0.12135 -0.00647 0.07890 0.02691 3 1PY 0.11099 0.15144 0.04990 -0.01441 -0.00928 4 1PZ 0.06990 0.25576 0.10051 -0.02099 -0.16463 5 2 C 1S -0.02142 0.04447 0.01350 0.01054 0.00136 6 1PX 0.03862 0.03512 -0.02441 0.18722 0.18600 7 1PY 0.00576 0.04604 -0.01304 -0.07173 0.19802 8 1PZ 0.00990 -0.02820 0.05612 0.11119 -0.00522 9 3 C 1S 0.01434 -0.01206 0.00158 -0.02914 0.03251 10 1PX -0.05386 -0.03117 0.03522 -0.07091 -0.14082 11 1PY -0.01725 -0.02985 0.00797 0.08003 -0.22770 12 1PZ 0.02125 0.01732 -0.06265 -0.01114 0.02623 13 4 C 1S -0.04443 0.04504 0.00839 0.07348 0.00766 14 1PX 0.04227 -0.00967 -0.01922 0.08453 0.17245 15 1PY 0.10482 -0.28646 -0.06967 0.09508 0.13897 16 1PZ 0.12845 0.07479 -0.00216 0.01807 0.01367 17 5 H 1S -0.05951 -0.02569 -0.04004 -0.03759 0.07875 18 6 H 1S -0.01726 0.05225 -0.01163 -0.14389 0.08677 19 7 C 1S 0.01207 -0.00623 0.02626 -0.01014 0.02744 20 1PX -0.01169 -0.00835 -0.04822 -0.20836 -0.14710 21 1PY -0.04255 -0.18011 0.07400 0.12285 -0.24638 22 1PZ -0.08573 -0.03048 0.24324 -0.07249 0.06259 23 8 H 1S 0.05950 0.01544 -0.18351 -0.05551 -0.09919 24 9 H 1S -0.05602 -0.14752 0.15152 0.02724 -0.16930 25 10 C 1S 0.00686 -0.01091 0.03114 -0.02307 -0.00022 26 1PX -0.08546 0.11773 0.12266 0.25654 0.20388 27 1PY -0.00674 0.25665 -0.19753 -0.08237 0.25859 28 1PZ 0.07135 0.04798 -0.37722 0.06835 -0.11751 29 11 H 1S -0.06086 0.09217 0.09513 0.21342 0.16288 30 12 H 1S 0.07969 0.02943 -0.34081 -0.05002 -0.12197 31 13 C 1S -0.00901 -0.01387 0.02720 0.00835 -0.00222 32 1PX 0.04325 -0.17167 -0.06738 -0.20271 -0.21536 33 1PY -0.01614 -0.22438 0.16383 0.05157 -0.25035 34 1PZ 0.00705 -0.08395 0.40662 -0.10746 0.10481 35 14 H 1S 0.01938 0.04778 0.09494 -0.13700 0.15736 36 15 H 1S 0.00756 0.03220 -0.34256 0.01171 -0.11897 37 16 C 1S -0.00741 -0.00095 0.02704 0.00930 0.03062 38 1PX -0.05123 0.15701 0.08821 0.22625 0.18029 39 1PY -0.04745 0.07951 -0.11781 -0.00900 0.21273 40 1PZ -0.09098 0.09635 -0.22734 0.10738 -0.03318 41 17 H 1S 0.06906 -0.14235 0.16514 -0.07906 -0.15826 42 18 H 1S -0.04796 0.01452 -0.17958 0.01929 -0.09560 43 19 C 1S 0.07804 0.03016 0.00645 -0.01373 -0.00635 44 1PX -0.25412 0.09415 -0.02473 0.12470 -0.14571 45 1PY 0.01832 0.22493 0.11056 -0.18220 -0.15853 46 1PZ 0.28648 0.01924 0.02056 0.05709 0.01203 47 20 H 1S -0.03524 -0.05465 -0.00833 -0.09162 0.07014 48 21 H 1S -0.05270 -0.11597 -0.07081 0.16796 0.02462 49 22 C 1S 0.00963 -0.05940 -0.01080 -0.00178 0.03530 50 1PX 0.22574 -0.18092 -0.01358 -0.21058 0.17461 51 1PY 0.18932 -0.26832 -0.08194 0.16499 0.09248 52 1PZ -0.30712 -0.12834 -0.06465 -0.13691 0.04776 53 23 H 1S -0.26337 0.09143 0.02037 -0.18396 -0.02272 54 24 H 1S -0.06475 0.11561 0.01410 0.22157 -0.12196 55 25 C 1S -0.00436 -0.05574 -0.01357 0.00248 0.04239 56 1PX -0.23041 0.01475 0.02135 0.26290 -0.09348 57 1PY -0.25506 0.14080 0.01786 -0.13907 -0.01333 58 1PZ 0.28299 0.33637 0.12800 0.07143 -0.18118 59 26 H 1S 0.05093 0.11197 0.05794 0.23558 -0.12506 60 27 H 1S 0.24827 0.14055 0.04271 -0.16021 -0.00337 61 28 C 1S -0.08017 0.00251 0.00067 -0.02497 -0.00654 62 1PX 0.12479 0.08670 0.00384 -0.19395 0.03315 63 1PY 0.34808 -0.09913 -0.00378 0.14120 -0.00384 64 1PZ -0.19807 -0.25996 -0.11081 -0.05022 0.15336 65 29 H 1S 0.06676 -0.12602 -0.01279 0.18369 -0.01410 66 30 H 1S 0.06541 -0.06107 -0.03934 -0.12433 0.07423 31 32 33 34 35 O O O V V Eigenvalues -- -0.39582 -0.35408 -0.28295 0.00771 0.07609 1 1 C 1S -0.01964 -0.04439 -0.04620 0.09256 -0.09124 2 1PX -0.14507 -0.19086 -0.35760 0.34918 -0.16259 3 1PY 0.14869 -0.15150 -0.47129 0.43279 -0.12827 4 1PZ -0.03547 -0.00133 0.18320 -0.23111 0.05497 5 2 C 1S 0.00156 0.00999 0.01263 0.00567 -0.01036 6 1PX 0.17584 -0.14717 0.10830 0.11488 0.15460 7 1PY -0.14602 0.14647 -0.11250 -0.15151 -0.14588 8 1PZ 0.09992 0.44519 -0.37330 -0.37897 -0.49315 9 3 C 1S 0.00144 0.02499 0.03727 -0.00979 0.00123 10 1PX -0.18908 -0.21925 -0.01471 -0.03875 -0.18707 11 1PY 0.17628 0.18523 -0.04888 0.06165 0.20619 12 1PZ -0.13674 0.48932 -0.23263 0.22283 0.59187 13 4 C 1S 0.03207 -0.01794 -0.03697 -0.07517 0.05801 14 1PX 0.23239 -0.04308 -0.09441 -0.09909 0.06525 15 1PY -0.10793 -0.03554 0.03380 -0.04227 0.05192 16 1PZ 0.00050 0.34836 0.50080 0.51938 -0.38450 17 5 H 1S 0.12250 0.09658 0.08552 0.02009 -0.01742 18 6 H 1S -0.20243 -0.00132 -0.00219 0.00137 -0.00594 19 7 C 1S 0.00418 0.00045 0.00001 -0.00529 -0.00637 20 1PX -0.21915 0.04902 -0.03019 -0.00330 -0.01259 21 1PY 0.17070 -0.05556 0.02896 0.01381 0.01551 22 1PZ -0.08025 -0.17137 0.07586 0.01821 -0.01063 23 8 H 1S -0.04728 0.16035 -0.08922 -0.06609 -0.09223 24 9 H 1S 0.07015 -0.11106 0.06201 0.05206 0.06360 25 10 C 1S -0.00780 0.00211 0.01061 0.01030 0.01796 26 1PX 0.14462 -0.00026 -0.00370 -0.00523 -0.01005 27 1PY -0.17948 -0.04888 0.01709 0.01064 0.02992 28 1PZ 0.07742 0.04299 -0.02429 -0.01033 -0.02269 29 11 H 1S 0.13150 0.00769 -0.00073 -0.00182 0.00328 30 12 H 1S -0.01264 0.03137 -0.01499 -0.00362 -0.00262 31 13 C 1S 0.00943 0.00915 0.00763 0.00721 0.01701 32 1PX -0.11207 -0.08970 -0.00846 -0.01152 -0.03005 33 1PY 0.16021 0.00998 0.01236 0.00287 0.00184 34 1PZ -0.14380 0.02271 -0.00149 0.00094 -0.00147 35 14 H 1S -0.20555 -0.01751 -0.00737 -0.00162 0.00686 36 15 H 1S 0.05670 -0.04765 0.00209 -0.00416 -0.00256 37 16 C 1S -0.00473 -0.01339 -0.01732 -0.01747 0.00541 38 1PX 0.13962 0.09118 0.01463 0.00897 -0.02566 39 1PY -0.21242 -0.10693 -0.02372 -0.03539 0.03037 40 1PZ 0.16452 -0.17487 0.05722 -0.00458 -0.01434 41 17 H 1S 0.01244 0.13325 -0.03343 0.02689 0.08499 42 18 H 1S 0.09604 -0.17789 0.04527 -0.03840 -0.10257 43 19 C 1S 0.02253 -0.02050 -0.05074 0.07549 -0.03458 44 1PX -0.15170 0.00160 -0.05586 0.08533 -0.00379 45 1PY 0.10785 0.00113 -0.11663 0.13244 -0.02827 46 1PZ -0.00573 -0.10580 -0.04689 -0.02870 -0.02948 47 20 H 1S 0.08580 0.07488 0.06109 0.07124 -0.05604 48 21 H 1S -0.13935 -0.00874 0.03775 -0.03736 0.02323 49 22 C 1S 0.02239 -0.03717 -0.06259 -0.01708 0.02815 50 1PX 0.19645 -0.06417 -0.06803 -0.04983 0.04857 51 1PY -0.06867 -0.01584 -0.00193 0.02192 -0.02451 52 1PZ 0.03108 0.10319 0.08266 0.07806 -0.07953 53 23 H 1S 0.07957 0.04148 0.00896 0.02105 -0.00628 54 24 H 1S -0.16003 0.00175 -0.00020 0.02314 -0.01053 55 25 C 1S 0.01670 -0.03016 -0.06952 0.03349 -0.00343 56 1PX -0.18203 -0.01037 -0.04555 0.03058 -0.01435 57 1PY 0.09122 -0.03372 -0.11506 0.10812 -0.04256 58 1PZ -0.07370 0.01254 0.08817 -0.05117 0.00030 59 26 H 1S -0.16470 -0.00759 0.00789 -0.02210 0.01318 60 27 H 1S 0.11138 -0.00814 0.02550 -0.02354 0.01776 61 28 C 1S 0.01550 -0.03822 -0.03398 -0.06680 0.05104 62 1PX 0.17969 -0.01908 0.04749 -0.03954 0.01939 63 1PY -0.10975 0.04467 0.09281 0.02542 -0.02153 64 1PZ 0.03562 0.08781 0.06597 0.13124 -0.10571 65 29 H 1S -0.16663 0.02848 0.02159 0.02484 -0.01825 66 30 H 1S 0.11327 0.03273 0.08230 -0.06602 0.03076 36 37 38 39 40 V V V V V Eigenvalues -- 0.14191 0.14541 0.14952 0.15415 0.15570 1 1 C 1S 0.03562 0.06987 0.04197 -0.06699 -0.00060 2 1PX 0.04662 -0.08325 0.04033 -0.03919 -0.04762 3 1PY 0.05975 0.14468 0.00981 -0.01498 -0.03961 4 1PZ -0.01656 0.23752 0.07231 -0.03902 0.04909 5 2 C 1S 0.02253 -0.06719 0.08617 0.00167 0.03678 6 1PX -0.01741 -0.04723 0.24229 0.03594 0.11003 7 1PY -0.04696 0.07145 0.00020 0.07034 -0.03170 8 1PZ -0.02170 -0.02627 0.04933 0.00046 0.01354 9 3 C 1S 0.02042 -0.03792 -0.04334 -0.05574 0.03996 10 1PX -0.04241 -0.06863 0.26185 0.02250 0.05285 11 1PY -0.03882 0.16065 -0.07904 0.14117 -0.09477 12 1PZ 0.05171 -0.08052 0.13562 -0.03301 0.08879 13 4 C 1S 0.09437 -0.11789 0.14736 0.07795 0.03643 14 1PX -0.09852 0.05581 0.24777 0.02910 0.06775 15 1PY -0.19458 0.28181 -0.03104 -0.00272 0.03147 16 1PZ -0.09826 -0.04301 0.06570 0.00550 -0.06265 17 5 H 1S -0.01610 0.01287 0.07332 0.00315 -0.00568 18 6 H 1S 0.01447 -0.07143 0.08418 -0.08263 0.08511 19 7 C 1S 0.00448 0.00239 -0.04455 -0.09748 0.05135 20 1PX -0.00132 -0.10760 0.27699 -0.03258 0.15707 21 1PY -0.01741 0.07482 -0.05990 0.23825 -0.18678 22 1PZ 0.00542 -0.07653 0.13359 -0.14082 0.16362 23 8 H 1S -0.00166 -0.00191 -0.02123 -0.02284 0.00249 24 9 H 1S 0.02026 -0.02779 -0.03531 -0.11575 0.04438 25 10 C 1S 0.00751 0.01241 -0.09240 -0.04438 -0.03796 26 1PX -0.00983 -0.01872 0.13103 0.07341 0.04316 27 1PY -0.04100 0.12721 0.02056 0.51384 -0.28495 28 1PZ -0.00320 -0.04160 0.13447 -0.02050 0.10564 29 11 H 1S 0.00754 0.02952 -0.13369 -0.05007 -0.04824 30 12 H 1S 0.00009 -0.00161 -0.00014 -0.00200 -0.00433 31 13 C 1S 0.00351 0.03233 -0.07977 0.06100 -0.07229 32 1PX -0.04336 -0.03407 0.39489 0.30190 0.04779 33 1PY -0.03034 0.06564 0.08893 0.35174 -0.14457 34 1PZ -0.00990 0.00605 0.07280 0.12238 -0.02280 35 14 H 1S -0.01245 0.06064 -0.06587 0.09082 -0.09222 36 15 H 1S 0.00210 0.00209 -0.01135 0.00318 -0.00425 37 16 C 1S -0.02286 0.04889 0.07736 0.10632 -0.00961 38 1PX -0.02341 -0.09223 0.37707 0.17903 0.10763 39 1PY -0.04812 0.16686 -0.09004 0.14705 -0.09687 40 1PZ 0.01602 -0.06651 0.07864 -0.02302 0.05479 41 17 H 1S -0.01643 0.03552 0.06051 0.12532 -0.02010 42 18 H 1S -0.02031 0.01761 0.00693 0.03369 -0.01892 43 19 C 1S 0.14382 0.08536 -0.04496 0.05103 0.02476 44 1PX -0.40252 0.16330 0.08524 -0.13973 -0.08566 45 1PY -0.09057 0.22880 -0.04411 0.02022 0.01990 46 1PZ 0.41267 -0.03427 -0.07420 0.16689 0.13598 47 20 H 1S -0.00334 0.02939 0.03248 0.03102 0.07072 48 21 H 1S -0.00899 0.06753 -0.05999 0.03974 0.05429 49 22 C 1S -0.20852 0.14400 0.02909 -0.04657 0.13061 50 1PX -0.35499 0.13298 0.06932 -0.10585 0.06653 51 1PY -0.04812 0.20317 -0.09488 0.10966 0.39495 52 1PZ 0.35364 0.10943 -0.13250 0.20212 0.34610 53 23 H 1S -0.12407 -0.01791 -0.05508 0.03322 0.05736 54 24 H 1S -0.06950 0.05352 0.01655 -0.01783 0.04332 55 25 C 1S -0.05589 -0.25643 -0.06177 0.04320 -0.12612 56 1PX -0.10612 -0.03296 -0.06469 0.05828 0.12506 57 1PY -0.27209 -0.10676 -0.26399 0.24988 0.45478 58 1PZ 0.11208 0.39944 0.06580 -0.03139 0.26073 59 26 H 1S -0.01970 -0.08235 -0.02885 0.02089 -0.03844 60 27 H 1S -0.11811 -0.06339 0.00891 -0.02457 -0.04840 61 28 C 1S 0.13414 0.06463 0.06022 -0.04660 -0.03948 62 1PX -0.09177 -0.14386 -0.07233 0.06753 0.05168 63 1PY -0.26099 -0.23440 -0.19430 0.16522 0.15837 64 1PZ 0.13267 0.37369 0.17093 -0.15050 -0.07049 65 29 H 1S 0.00703 -0.04094 0.03042 -0.02618 -0.05440 66 30 H 1S 0.01648 -0.02741 0.01140 -0.01720 -0.06236 41 42 43 44 45 V V V V V Eigenvalues -- 0.16828 0.17257 0.17835 0.18261 0.18844 1 1 C 1S -0.09994 -0.03253 0.06165 -0.02914 0.20141 2 1PX -0.10191 -0.06179 0.01846 -0.07940 -0.14146 3 1PY 0.08536 0.02920 0.00997 -0.02214 0.27651 4 1PZ 0.03540 0.00222 -0.04219 -0.00057 0.45007 5 2 C 1S 0.03336 -0.21783 -0.04980 0.00607 0.05140 6 1PX 0.10785 -0.27076 -0.18266 0.22088 0.02607 7 1PY 0.05430 0.02859 -0.10267 0.06163 -0.04490 8 1PZ -0.00103 -0.10231 -0.04837 0.06709 0.01964 9 3 C 1S -0.23045 0.11636 0.15251 0.30069 0.02087 10 1PX -0.07863 -0.09015 -0.26511 0.04195 -0.02224 11 1PY 0.32772 -0.02151 -0.15716 -0.18917 -0.06627 12 1PZ -0.13480 -0.00162 -0.02101 0.03995 0.03251 13 4 C 1S 0.04635 -0.11735 -0.15536 -0.24221 0.20312 14 1PX 0.05778 -0.06790 -0.26554 0.07084 -0.16811 15 1PY 0.19635 0.16617 -0.07594 0.37120 -0.03544 16 1PZ 0.04120 -0.03461 -0.06943 -0.04971 -0.09361 17 5 H 1S 0.02297 -0.03459 -0.08905 -0.04879 -0.03142 18 6 H 1S -0.04510 0.00458 0.05884 0.07031 0.01994 19 7 C 1S 0.12371 0.13833 0.19146 -0.06403 -0.03937 20 1PX 0.14977 -0.33767 -0.17245 0.16804 0.04589 21 1PY -0.26493 -0.07923 -0.21421 0.08553 0.03346 22 1PZ 0.24841 -0.07125 0.18202 0.01037 -0.02811 23 8 H 1S 0.03366 0.03416 0.13250 -0.04296 -0.02394 24 9 H 1S 0.00298 0.07507 -0.02670 -0.07642 0.00816 25 10 C 1S -0.16143 0.07341 -0.24480 0.01437 0.02254 26 1PX 0.12584 -0.04296 0.16967 0.01445 -0.00414 27 1PY -0.22065 -0.15767 0.12471 0.07182 0.01543 28 1PZ 0.27050 -0.10270 0.38147 -0.00173 -0.04154 29 11 H 1S -0.03953 -0.01642 0.00043 -0.02658 -0.01347 30 12 H 1S -0.06382 0.06897 -0.16364 -0.01474 0.02230 31 13 C 1S 0.00653 -0.24242 0.16035 0.09084 -0.00157 32 1PX -0.01702 0.38830 0.07286 -0.09883 0.00299 33 1PY 0.02581 -0.22075 0.28521 0.03770 -0.01242 34 1PZ 0.01554 -0.08794 0.22164 0.07426 -0.00487 35 14 H 1S 0.01268 -0.05735 -0.09624 -0.07586 -0.00673 36 15 H 1S 0.02657 -0.11534 0.14208 0.06512 -0.00711 37 16 C 1S 0.14399 0.16888 -0.03911 -0.17668 -0.01589 38 1PX -0.11271 0.44425 0.04297 -0.03207 0.01637 39 1PY 0.37245 0.00991 -0.08085 -0.25840 -0.04264 40 1PZ -0.17270 -0.01330 0.10158 0.16834 0.02776 41 17 H 1S 0.06819 -0.00933 0.04837 -0.00288 -0.00480 42 18 H 1S 0.06905 0.07725 -0.07744 -0.08792 -0.01661 43 19 C 1S 0.10298 0.11510 -0.05071 0.20679 -0.06743 44 1PX -0.00577 0.02907 -0.03540 0.06697 -0.15385 45 1PY 0.16170 0.14706 -0.04447 0.41210 -0.12597 46 1PZ 0.09424 0.03090 -0.11955 0.08123 -0.08591 47 20 H 1S 0.00644 -0.04769 -0.10393 -0.03722 -0.13019 48 21 H 1S 0.05419 0.04998 0.03793 0.17343 0.04763 49 22 C 1S -0.13329 -0.07366 0.05486 -0.13454 -0.00654 50 1PX -0.15722 -0.09717 0.05638 -0.19095 -0.06569 51 1PY -0.11957 -0.05647 0.03152 -0.06091 -0.00799 52 1PZ -0.00723 -0.00513 -0.04679 -0.00730 -0.10078 53 23 H 1S 0.01826 0.02371 0.00978 0.08019 0.06843 54 24 H 1S -0.04814 -0.03693 -0.00625 -0.08770 -0.10687 55 25 C 1S 0.10767 0.05204 -0.03166 0.07374 0.12242 56 1PX -0.03688 -0.03106 0.00461 -0.06642 -0.05958 57 1PY -0.03438 -0.02554 -0.02047 -0.03741 0.08382 58 1PZ -0.17642 -0.08415 0.05727 -0.12099 -0.14261 59 26 H 1S 0.05607 0.03775 -0.02052 0.07805 0.07773 60 27 H 1S -0.01434 -0.01932 0.00350 -0.04764 -0.09286 61 28 C 1S -0.04834 -0.01933 0.02306 -0.02167 -0.23603 62 1PX -0.00041 -0.01447 -0.01777 -0.02478 -0.10202 63 1PY 0.08552 0.03319 -0.04310 0.04604 0.34317 64 1PZ -0.02086 -0.01482 0.02193 -0.03577 0.41231 65 29 H 1S -0.03187 -0.02312 0.00044 -0.03586 -0.19352 66 30 H 1S 0.02703 0.02814 0.00216 0.05310 -0.03238 46 47 48 49 50 V V V V V Eigenvalues -- 0.19753 0.20434 0.20690 0.21184 0.21444 1 1 C 1S -0.00262 0.04834 -0.00685 0.01467 -0.05702 2 1PX 0.00202 -0.07850 0.03232 0.07198 -0.07027 3 1PY -0.03231 0.03663 0.01900 -0.07094 0.06614 4 1PZ 0.18770 0.08241 0.10350 0.09471 -0.07201 5 2 C 1S -0.16276 0.07239 -0.00592 -0.00992 -0.00826 6 1PX -0.25016 0.08579 0.04303 -0.10880 -0.07602 7 1PY -0.08542 0.01923 0.07126 -0.13253 -0.05996 8 1PZ -0.06226 0.01356 0.00164 0.03514 0.08695 9 3 C 1S -0.17202 0.13846 0.05534 -0.10279 -0.06944 10 1PX 0.31074 -0.19926 -0.00802 0.00206 0.00722 11 1PY -0.11238 -0.00348 0.05099 -0.10884 -0.07363 12 1PZ 0.13324 -0.02063 -0.04411 0.06664 -0.07073 13 4 C 1S 0.12530 -0.12345 -0.01440 -0.05736 0.08603 14 1PX 0.31862 -0.17629 -0.03348 0.14390 -0.04464 15 1PY 0.09477 0.10302 -0.04438 0.00308 0.05413 16 1PZ 0.00935 -0.11827 -0.03048 -0.02659 0.05276 17 5 H 1S 0.14649 -0.06124 0.10248 0.11935 -0.06667 18 6 H 1S 0.09675 -0.03814 -0.03611 0.09737 0.06111 19 7 C 1S 0.04977 0.01345 -0.00213 0.01408 -0.00955 20 1PX -0.28732 0.10655 0.02818 -0.02804 0.03612 21 1PY -0.05498 0.00532 0.04508 -0.24378 -0.24585 22 1PZ 0.02854 -0.01129 0.01121 -0.18769 -0.32133 23 8 H 1S 0.16106 -0.08192 -0.00321 -0.16663 -0.29743 24 9 H 1S 0.04153 -0.02543 -0.04656 0.29269 0.36104 25 10 C 1S -0.05928 0.00498 0.04188 -0.11779 -0.05085 26 1PX -0.12660 0.13375 -0.05056 0.22908 0.17358 27 1PY 0.06141 0.01390 -0.04067 0.04830 0.01079 28 1PZ 0.11508 -0.01069 -0.03829 0.00765 -0.11062 29 11 H 1S 0.19038 -0.14439 0.02021 -0.14116 -0.13058 30 12 H 1S -0.15086 0.07206 -0.00958 0.17233 0.21076 31 13 C 1S 0.02226 0.04926 -0.04428 0.07447 -0.00961 32 1PX -0.07141 0.03844 0.00647 -0.03804 -0.03849 33 1PY 0.05322 0.04820 -0.11208 0.24725 -0.00166 34 1PZ 0.09909 -0.02967 0.06183 -0.19089 0.08971 35 14 H 1S -0.02410 0.00849 -0.09226 0.25288 -0.03954 36 15 H 1S 0.12568 -0.07411 0.07910 -0.19602 0.10470 37 16 C 1S -0.03893 0.06338 -0.00476 -0.03848 -0.01990 38 1PX -0.10516 0.00887 0.02826 -0.04920 -0.02848 39 1PY -0.08139 -0.12924 0.13407 -0.14606 0.15556 40 1PZ 0.11715 -0.14049 0.18437 -0.17081 0.28222 41 17 H 1S 0.02443 -0.19740 0.20152 -0.19994 0.26968 42 18 H 1S -0.14233 0.08960 -0.14164 0.15590 -0.24807 43 19 C 1S 0.03849 0.09335 -0.02534 0.06134 -0.11069 44 1PX 0.14569 0.21672 -0.18635 -0.02385 -0.02488 45 1PY 0.02629 -0.11406 0.11345 0.08044 0.05563 46 1PZ 0.22077 0.17567 -0.07916 -0.00258 0.01077 47 20 H 1S 0.25507 0.19509 -0.15621 -0.05734 0.07531 48 21 H 1S -0.13108 -0.28174 0.20730 0.05032 0.10523 49 22 C 1S -0.07012 -0.04609 -0.03953 -0.03289 0.00338 50 1PX -0.00900 0.15821 -0.02592 -0.13055 0.10736 51 1PY -0.11525 -0.26054 -0.04183 0.11370 -0.10746 52 1PZ 0.08451 0.21183 0.03097 -0.07791 0.06481 53 23 H 1S -0.09290 -0.31064 -0.01997 0.16533 -0.13035 54 24 H 1S 0.09208 0.31311 0.02419 -0.14368 0.13215 55 25 C 1S 0.07264 0.06999 0.04012 -0.01625 0.01742 56 1PX 0.04485 0.17766 0.35936 0.04980 0.02168 57 1PY 0.01894 -0.01814 -0.10473 -0.01818 -0.01254 58 1PZ -0.09678 -0.08395 -0.03951 -0.02383 0.00917 59 26 H 1S -0.02533 -0.15995 -0.32470 -0.02435 -0.03162 60 27 H 1S 0.02965 0.14555 0.30914 0.06472 0.00475 61 28 C 1S -0.08792 -0.05029 -0.04433 -0.04493 0.02973 62 1PX 0.04615 0.05655 0.33738 0.19230 -0.16222 63 1PY 0.11758 0.10586 -0.02123 -0.03678 0.01937 64 1PZ 0.08276 0.07798 0.13144 0.07584 -0.07926 65 29 H 1S 0.01209 0.00230 0.29851 0.19649 -0.15008 66 30 H 1S -0.05672 -0.07877 -0.32058 -0.16323 0.14756 51 52 53 54 55 V V V V V Eigenvalues -- 0.21828 0.22395 0.22548 0.22754 0.23047 1 1 C 1S -0.16860 0.17156 -0.04276 0.09937 -0.14777 2 1PX -0.16315 0.12837 -0.01873 -0.08410 -0.07952 3 1PY 0.17714 -0.14198 0.03132 0.04808 0.06208 4 1PZ -0.09918 0.06201 -0.01117 -0.04074 -0.03359 5 2 C 1S -0.01487 -0.12341 0.03737 0.04755 0.32246 6 1PX 0.01742 0.09362 -0.12050 0.05671 -0.01815 7 1PY -0.12635 0.08754 -0.03444 -0.03918 -0.25983 8 1PZ 0.03294 -0.00871 -0.06964 0.03378 0.09020 9 3 C 1S -0.04445 0.17083 -0.08046 0.03560 -0.21340 10 1PX 0.06870 -0.00174 0.04584 -0.11960 -0.28360 11 1PY -0.11775 0.07646 -0.06466 -0.02430 -0.22693 12 1PZ 0.05276 -0.03106 0.02620 -0.03847 -0.04728 13 4 C 1S 0.23003 -0.19431 0.07409 -0.04237 0.01289 14 1PX -0.07609 0.03131 0.02579 -0.10240 -0.10252 15 1PY 0.15554 -0.17034 0.02802 -0.01128 0.17866 16 1PZ 0.07221 -0.05198 0.02157 -0.06138 0.00078 17 5 H 1S -0.07452 0.01165 0.00856 -0.18284 0.03348 18 6 H 1S 0.13984 0.06072 -0.07109 0.02623 -0.01881 19 7 C 1S -0.07200 0.03474 0.05529 -0.04469 -0.21766 20 1PX -0.03199 0.00360 -0.17783 0.06640 0.07402 21 1PY 0.02457 -0.01972 0.17862 -0.00655 0.03124 22 1PZ 0.10224 0.10008 0.28196 0.00582 0.05270 23 8 H 1S 0.15332 0.05181 0.28592 -0.00071 0.14725 24 9 H 1S -0.01628 -0.05698 -0.27865 0.02272 0.08907 25 10 C 1S -0.05443 -0.09089 0.05925 -0.03444 0.01140 26 1PX -0.13927 -0.02723 0.41919 -0.12532 -0.14732 27 1PY 0.01108 -0.08503 -0.07321 -0.01421 0.02914 28 1PZ 0.06626 0.02529 -0.17591 0.02471 -0.02243 29 11 H 1S 0.16714 0.08232 -0.41776 0.13132 0.11452 30 12 H 1S -0.08316 0.04159 0.28805 -0.04343 -0.04582 31 13 C 1S -0.02379 -0.06454 0.08921 -0.06012 -0.07298 32 1PX -0.00727 -0.04256 -0.05418 0.03055 0.09987 33 1PY 0.14347 0.15834 -0.00032 0.03997 0.00759 34 1PZ -0.24212 -0.34912 -0.11518 -0.11724 -0.09273 35 14 H 1S 0.25953 0.35582 0.02553 0.12303 0.08556 36 15 H 1S -0.19021 -0.23557 -0.14393 -0.06730 -0.06149 37 16 C 1S -0.09824 -0.18274 0.05458 -0.01170 0.21798 38 1PX 0.04025 0.07172 -0.11801 0.05962 0.00936 39 1PY -0.09095 0.14453 -0.00927 0.07822 0.02890 40 1PZ -0.07899 0.22254 0.15573 0.11873 0.15132 41 17 H 1S -0.06202 0.35924 0.00685 0.14612 -0.04174 42 18 H 1S 0.15052 -0.03819 -0.21361 -0.06994 -0.26149 43 19 C 1S -0.09503 -0.03497 -0.06592 -0.12387 0.00189 44 1PX -0.18579 0.01790 0.00480 0.19065 0.09739 45 1PY 0.12095 0.03595 0.02037 -0.09618 0.01147 46 1PZ -0.10585 0.01355 0.04026 0.26640 0.00836 47 20 H 1S -0.11440 0.04371 0.07704 0.37186 0.05447 48 21 H 1S 0.27655 0.00031 0.04979 -0.13215 -0.02729 49 22 C 1S -0.02073 0.04462 -0.01681 -0.13043 0.08587 50 1PX 0.11571 0.07578 -0.02452 -0.13758 -0.03122 51 1PY -0.09007 -0.13326 0.03675 0.24624 -0.05442 52 1PZ 0.09176 0.07396 -0.04380 -0.19370 -0.03036 53 23 H 1S -0.11647 -0.17008 0.06082 0.36278 -0.07197 54 24 H 1S 0.16089 0.07681 -0.03112 -0.13228 -0.07935 55 25 C 1S -0.02798 0.05252 0.00173 -0.11648 0.12249 56 1PX 0.19575 -0.17340 0.04810 0.21862 -0.16962 57 1PY -0.06878 0.07777 -0.03033 -0.11215 0.03325 58 1PZ -0.00398 -0.00959 0.00757 -0.07223 0.09864 59 26 H 1S -0.15472 0.11833 -0.04167 -0.07315 0.01165 60 27 H 1S 0.18812 -0.17457 0.03691 0.28695 -0.24861 61 28 C 1S 0.06462 -0.05354 0.01853 -0.05066 0.07638 62 1PX -0.15704 0.05486 -0.05298 -0.10578 0.21743 63 1PY -0.00491 0.04752 0.00223 -0.04475 -0.03113 64 1PZ -0.09451 0.06025 -0.02107 0.03032 -0.01761 65 29 H 1S -0.15665 0.04796 -0.05034 -0.01517 0.11741 66 30 H 1S 0.13013 -0.04922 0.04078 0.12181 -0.20037 56 57 58 59 60 V V V V V Eigenvalues -- 0.23203 0.23445 0.23703 0.23981 0.24057 1 1 C 1S 0.09575 0.28466 -0.09848 -0.01272 -0.13538 2 1PX 0.02087 0.16741 -0.02640 -0.15380 0.09559 3 1PY -0.08871 -0.20169 0.08045 0.13749 -0.01914 4 1PZ -0.02858 0.07761 0.02597 0.00847 -0.00509 5 2 C 1S -0.01841 0.27280 -0.06275 -0.10188 0.07100 6 1PX 0.01571 -0.05201 0.02030 0.07946 -0.00347 7 1PY 0.07802 -0.15998 0.01887 -0.11109 0.12319 8 1PZ -0.01089 0.00810 0.00691 0.05622 -0.02798 9 3 C 1S -0.00144 -0.22970 0.04405 -0.00546 0.06217 10 1PX 0.05298 -0.20162 0.03672 0.01167 -0.00062 11 1PY 0.07353 -0.12028 0.02918 0.01188 -0.01579 12 1PZ -0.02888 0.01850 -0.01464 -0.02122 -0.00782 13 4 C 1S -0.07621 -0.26603 0.08026 0.08908 -0.00528 14 1PX 0.13568 0.24960 -0.06875 -0.04943 -0.04998 15 1PY 0.00538 -0.17468 0.05424 0.11815 0.02939 16 1PZ 0.04433 -0.04901 -0.00399 0.01095 -0.00131 17 5 H 1S -0.04994 -0.03567 0.05169 -0.10955 0.17257 18 6 H 1S -0.04922 -0.10883 0.04101 0.19829 -0.15145 19 7 C 1S 0.00286 -0.18911 0.04763 -0.06838 -0.11618 20 1PX 0.01449 0.00676 0.00796 -0.04203 -0.02650 21 1PY -0.04425 0.01007 0.00872 0.02476 -0.06451 22 1PZ -0.01237 0.05618 -0.01137 0.05397 0.00187 23 8 H 1S -0.02020 0.15939 -0.04202 0.09524 0.08353 24 9 H 1S 0.03508 0.09254 -0.03359 0.00341 0.12449 25 10 C 1S -0.00620 0.03253 -0.00331 -0.03772 0.14561 26 1PX -0.04286 -0.03844 -0.00043 0.03469 0.03132 27 1PY -0.01873 0.03767 -0.01490 -0.01623 -0.01135 28 1PZ 0.04925 -0.04464 0.01230 -0.10308 0.06378 29 11 H 1S 0.03632 0.00957 0.00189 -0.00638 -0.12277 30 12 H 1S -0.04449 -0.00783 -0.00364 0.11331 -0.13392 31 13 C 1S -0.09622 0.01860 -0.03635 -0.10570 -0.16468 32 1PX 0.01709 0.05703 -0.00709 -0.05151 -0.05644 33 1PY 0.09388 -0.07098 0.03276 0.03649 0.06393 34 1PZ -0.10331 0.04100 -0.02558 0.06475 -0.01873 35 14 H 1S 0.17799 -0.08738 0.05838 0.06469 0.16454 36 15 H 1S -0.01004 -0.00952 0.01182 0.13532 0.11727 37 16 C 1S 0.22836 0.05549 0.05322 0.00210 0.02666 38 1PX -0.08761 0.03113 -0.02536 0.00120 0.02751 39 1PY -0.06133 0.08213 -0.03052 0.02349 -0.02889 40 1PZ 0.16087 -0.05390 0.06081 0.03430 0.06976 41 17 H 1S -0.08544 -0.02108 -0.01497 0.05394 0.00959 42 18 H 1S -0.29981 0.01800 -0.09512 -0.04073 -0.07812 43 19 C 1S 0.38561 0.04812 0.10388 0.18427 0.07189 44 1PX -0.00057 -0.10318 -0.07936 -0.00021 -0.02089 45 1PY -0.12854 0.18641 -0.08639 -0.11903 -0.04048 46 1PZ -0.16617 -0.01996 -0.00762 -0.07966 -0.01672 47 20 H 1S -0.36242 -0.09094 -0.12732 -0.16341 -0.07179 48 21 H 1S -0.30394 0.14414 -0.09479 -0.18497 -0.05969 49 22 C 1S 0.05951 -0.15814 -0.47919 0.11356 -0.07512 50 1PX -0.12613 0.11941 0.28775 -0.01768 0.05688 51 1PY 0.02778 -0.01924 0.15868 0.00444 0.05496 52 1PZ 0.02627 0.09760 -0.03634 0.12699 0.04613 53 23 H 1S -0.00681 0.03057 0.40827 -0.12225 0.05136 54 24 H 1S -0.11802 0.22391 0.49753 -0.04900 0.08879 55 25 C 1S 0.12247 -0.08652 0.11710 -0.30036 -0.32813 56 1PX 0.20487 0.04486 -0.14499 -0.04303 -0.05423 57 1PY -0.02305 0.01429 -0.04225 0.12306 -0.03615 58 1PZ 0.09986 -0.12410 0.03886 -0.17753 -0.20487 59 26 H 1S -0.26257 0.08018 -0.01988 0.32599 0.34161 60 27 H 1S 0.02660 0.13159 -0.19785 0.20530 0.26374 61 28 C 1S -0.00687 -0.18196 -0.07642 -0.28537 0.34821 62 1PX -0.17704 -0.17003 0.07636 0.08437 0.00785 63 1PY 0.08797 0.01484 -0.09245 -0.23839 0.11991 64 1PZ -0.05236 0.03309 -0.02017 -0.02073 0.08898 65 29 H 1S -0.15665 -0.00176 0.15165 0.35630 -0.29321 66 30 H 1S 0.14275 0.23003 0.02977 0.18134 -0.30196 61 62 63 64 65 V V V V V Eigenvalues -- 0.24097 0.24169 0.24452 0.24578 0.25032 1 1 C 1S 0.09383 -0.01937 -0.00162 -0.05537 -0.34988 2 1PX -0.08836 0.03348 -0.09897 0.03478 0.32947 3 1PY 0.03509 -0.05927 0.07191 -0.01144 0.02604 4 1PZ -0.02941 -0.02098 -0.04454 0.02961 0.29188 5 2 C 1S 0.02093 -0.09151 0.07042 -0.13658 0.03927 6 1PX 0.03883 0.14788 0.03261 0.07626 0.04957 7 1PY 0.16524 -0.16630 0.31708 -0.23096 0.07310 8 1PZ -0.04633 0.07569 -0.08991 0.11804 -0.01400 9 3 C 1S 0.08686 0.00224 0.12663 -0.04794 0.11796 10 1PX 0.06166 -0.07346 0.14478 -0.05060 -0.08323 11 1PY 0.03673 0.01148 0.03907 0.01157 -0.01158 12 1PZ 0.02476 -0.00166 0.01273 -0.04061 -0.02817 13 4 C 1S 0.02502 -0.06412 0.08584 -0.01846 -0.02123 14 1PX -0.01050 0.00002 -0.02804 -0.01130 -0.20147 15 1PY -0.03008 0.01984 0.05071 0.03239 0.03431 16 1PZ -0.00495 -0.00635 0.02021 0.00119 -0.07168 17 5 H 1S -0.15522 0.03856 -0.09537 0.08225 0.60443 18 6 H 1S -0.14726 0.26254 -0.30290 0.32251 -0.08011 19 7 C 1S -0.24690 -0.25556 -0.28492 -0.07652 -0.07329 20 1PX -0.10588 -0.09681 -0.09015 -0.05134 0.01295 21 1PY -0.09901 -0.02174 -0.22938 0.05493 -0.03861 22 1PZ 0.01076 0.13707 0.06239 -0.10397 0.02891 23 8 H 1S 0.20488 0.28448 0.25252 0.01468 0.05340 24 9 H 1S 0.23645 0.12142 0.31321 0.05601 0.05479 25 10 C 1S 0.32202 -0.14348 -0.13237 0.38351 -0.03256 26 1PX 0.10805 0.04565 -0.02425 0.06908 -0.01929 27 1PY -0.00012 0.00431 0.09952 0.09984 0.00049 28 1PZ 0.10218 -0.24452 -0.01948 0.20796 -0.01938 29 11 H 1S -0.29808 0.05105 0.10260 -0.28279 0.03242 30 12 H 1S -0.25899 0.27939 0.07473 -0.38219 0.02570 31 13 C 1S -0.28219 -0.08514 0.35075 0.23451 -0.02372 32 1PX -0.13687 -0.08113 0.10285 0.04039 0.00349 33 1PY 0.07702 0.00529 -0.09016 -0.17934 0.02143 34 1PZ 0.04774 0.18391 -0.07046 -0.13273 0.00225 35 14 H 1S 0.22954 -0.02664 -0.25254 -0.17909 0.02269 36 15 H 1S 0.26898 0.20616 -0.32455 -0.27639 0.01549 37 16 C 1S -0.03990 -0.20340 -0.09434 -0.10505 -0.01170 38 1PX 0.06699 0.09231 -0.06369 -0.03443 0.03122 39 1PY -0.04424 0.12122 -0.02555 0.14950 -0.02386 40 1PZ -0.04939 -0.12201 0.04530 0.03085 0.01519 41 17 H 1S -0.03063 0.17956 0.06734 0.17883 0.00541 42 18 H 1S 0.08416 0.25683 0.00743 0.05820 0.00285 43 19 C 1S -0.11024 0.13298 0.05654 0.10440 -0.04964 44 1PX 0.00614 0.04958 0.00164 0.02670 0.02805 45 1PY 0.03363 -0.07075 -0.07018 -0.06154 -0.03188 46 1PZ 0.03496 -0.01317 -0.02114 -0.02173 0.03064 47 20 H 1S 0.09731 -0.07056 -0.04735 -0.06643 0.04943 48 21 H 1S 0.08785 -0.17186 -0.08708 -0.13199 -0.00121 49 22 C 1S 0.02689 -0.05485 -0.00484 0.00184 0.05544 50 1PX -0.01054 -0.02796 0.00438 -0.02164 -0.03879 51 1PY -0.03014 0.03366 0.01712 0.01757 0.00695 52 1PZ -0.03699 -0.04186 0.00742 0.00664 -0.00738 53 23 H 1S -0.01827 0.07985 0.01144 0.01124 -0.02006 54 24 H 1S -0.02923 0.00336 0.00857 -0.01522 -0.07025 55 25 C 1S 0.15990 0.12898 -0.01868 0.00163 0.01849 56 1PX 0.00218 0.04773 -0.01690 0.02212 0.06686 57 1PY 0.01243 -0.05972 0.01054 -0.00059 0.02894 58 1PZ 0.09623 0.09037 -0.00582 0.00950 0.02694 59 26 H 1S -0.15037 -0.17327 0.02566 -0.02131 -0.06263 60 27 H 1S -0.14186 -0.07260 -0.00064 0.00952 0.01512 61 28 C 1S -0.15177 0.16827 -0.02098 0.00627 -0.18661 62 1PX 0.03233 -0.01458 0.05131 -0.02303 -0.18210 63 1PY -0.06020 0.11703 -0.04042 0.00496 -0.07724 64 1PZ -0.02439 0.01040 0.00133 -0.01716 -0.13035 65 29 H 1S 0.15474 -0.17483 0.06533 -0.02068 0.04354 66 30 H 1S 0.10636 -0.13176 -0.00908 0.01276 0.30119 66 V Eigenvalues -- 0.25248 1 1 C 1S 0.05812 2 1PX 0.06423 3 1PY -0.04640 4 1PZ 0.00262 5 2 C 1S -0.30365 6 1PX 0.25991 7 1PY -0.02933 8 1PZ 0.08378 9 3 C 1S 0.12180 10 1PX 0.00698 11 1PY 0.32445 12 1PZ -0.09106 13 4 C 1S -0.06181 14 1PX -0.04451 15 1PY -0.15250 16 1PZ -0.01725 17 5 H 1S 0.00104 18 6 H 1S 0.33127 19 7 C 1S -0.17880 20 1PX -0.07373 21 1PY -0.06029 22 1PZ 0.02670 23 8 H 1S 0.14756 24 9 H 1S 0.13336 25 10 C 1S -0.03306 26 1PX -0.02043 27 1PY 0.05795 28 1PZ -0.04470 29 11 H 1S 0.03368 30 12 H 1S 0.04164 31 13 C 1S 0.03213 32 1PX 0.09696 33 1PY -0.00603 34 1PZ 0.01814 35 14 H 1S -0.04412 36 15 H 1S -0.03292 37 16 C 1S 0.36305 38 1PX -0.13680 39 1PY -0.11495 40 1PZ 0.00796 41 17 H 1S -0.32000 42 18 H 1S -0.26695 43 19 C 1S -0.18895 44 1PX -0.03838 45 1PY 0.07799 46 1PZ 0.04242 47 20 H 1S 0.11822 48 21 H 1S 0.20521 49 22 C 1S -0.00074 50 1PX 0.03232 51 1PY -0.01871 52 1PZ -0.01836 53 23 H 1S -0.00895 54 24 H 1S 0.01520 55 25 C 1S -0.02749 56 1PX -0.02544 57 1PY -0.00603 58 1PZ -0.02697 59 26 H 1S 0.05311 60 27 H 1S 0.01292 61 28 C 1S 0.02807 62 1PX -0.00978 63 1PY 0.02356 64 1PZ 0.02845 65 29 H 1S -0.03498 66 30 H 1S -0.03179 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12152 2 1PX -0.01658 1.05500 3 1PY 0.05995 0.03716 1.05330 4 1PZ -0.05637 0.04610 -0.00767 0.98329 5 2 C 1S -0.01315 -0.01892 -0.01050 0.01117 1.11406 6 1PX 0.00371 -0.02928 -0.05734 0.02606 -0.01634 7 1PY 0.00529 0.05744 0.07704 -0.04620 0.05705 8 1PZ 0.00935 0.12423 0.19529 -0.10753 -0.02341 9 3 C 1S -0.01145 -0.03209 -0.00155 0.00261 0.32823 10 1PX 0.01184 0.02836 -0.00945 -0.00201 0.28359 11 1PY -0.00204 0.00923 -0.00389 0.00526 0.41210 12 1PZ 0.01099 0.02320 -0.00365 -0.00779 -0.04227 13 4 C 1S 0.30999 0.35816 -0.34177 -0.08000 -0.02064 14 1PX -0.24242 -0.01136 0.47129 -0.06038 -0.01916 15 1PY 0.42571 0.46688 -0.27146 -0.12024 -0.00170 16 1PZ -0.06320 -0.43128 -0.53585 0.47667 -0.00130 17 5 H 1S 0.57092 -0.63397 0.07289 -0.48313 0.00274 18 6 H 1S 0.00844 0.01889 0.01306 -0.00537 0.56777 19 7 C 1S 0.00250 0.00316 0.00287 -0.00227 0.23323 20 1PX -0.00400 -0.00046 0.00311 0.00009 -0.47160 21 1PY -0.00193 -0.00851 -0.01052 0.00605 -0.05035 22 1PZ -0.00234 -0.01284 -0.01854 0.01078 -0.11852 23 8 H 1S 0.00111 0.01893 0.03044 -0.01655 0.00005 24 9 H 1S -0.00222 -0.01728 -0.02442 0.01418 -0.00588 25 10 C 1S -0.00154 -0.00473 -0.00379 0.00295 0.00045 26 1PX 0.00098 0.00270 0.00196 -0.00165 0.00997 27 1PY 0.00086 -0.00120 -0.00566 0.00192 0.00154 28 1PZ 0.00126 0.00422 0.00410 -0.00272 -0.00427 29 11 H 1S 0.00047 0.00103 0.00133 -0.00098 0.03655 30 12 H 1S 0.00009 0.00146 0.00224 -0.00127 -0.00219 31 13 C 1S -0.00309 -0.00653 -0.00065 0.00243 -0.02145 32 1PX 0.00626 0.01231 -0.00018 -0.00451 0.01083 33 1PY -0.00151 -0.00314 -0.00230 0.00252 -0.01500 34 1PZ 0.00097 0.00007 -0.00244 0.00048 -0.00393 35 14 H 1S 0.00442 0.00626 -0.00213 -0.00224 0.00881 36 15 H 1S -0.00026 0.00100 0.00256 -0.00139 0.00063 37 16 C 1S 0.02062 0.03381 -0.00401 -0.01330 -0.00390 38 1PX -0.01347 -0.01970 0.00058 0.01147 -0.00097 39 1PY 0.03228 0.05362 -0.00073 -0.02486 -0.01370 40 1PZ -0.01773 -0.01921 0.01397 0.00296 0.00299 41 17 H 1S 0.00397 0.00235 -0.00717 0.00104 0.02793 42 18 H 1S -0.00088 0.00182 0.00458 -0.00208 0.01609 43 19 C 1S -0.01420 -0.00687 -0.00308 0.01641 0.02094 44 1PX -0.00262 -0.00633 0.01322 0.00692 0.02579 45 1PY -0.01721 -0.05642 -0.03361 0.03220 0.03003 46 1PZ 0.01812 0.02830 0.03132 -0.02408 0.00041 47 20 H 1S -0.01383 -0.04391 -0.04835 0.03269 -0.00569 48 21 H 1S 0.04250 0.03893 -0.02236 -0.02224 0.00444 49 22 C 1S -0.01773 0.02847 0.03460 -0.03637 -0.00155 50 1PX 0.00032 0.04091 0.06265 -0.04778 -0.00187 51 1PY -0.01238 -0.00886 -0.02417 -0.01655 -0.00029 52 1PZ -0.01425 -0.04350 -0.07306 0.02137 0.00253 53 23 H 1S 0.00693 -0.01751 -0.02018 0.01251 0.00269 54 24 H 1S 0.00107 -0.01201 -0.01591 0.01129 0.00106 55 25 C 1S -0.00011 0.00803 0.01374 0.00356 -0.00207 56 1PX -0.00305 -0.00108 -0.00800 0.00006 0.00046 57 1PY -0.00250 -0.01288 -0.01032 0.00158 0.00083 58 1PZ 0.00147 0.01924 0.03442 -0.01921 0.00241 59 26 H 1S 0.01438 0.00561 0.02211 0.00755 0.00135 60 27 H 1S 0.02739 0.01104 0.02354 0.02530 -0.00031 61 28 C 1S 0.23334 -0.00945 0.19004 0.37569 -0.00527 62 1PX 0.09243 0.11893 0.10989 0.08107 -0.00580 63 1PY -0.11198 0.04240 0.04235 -0.18118 -0.00323 64 1PZ -0.47866 -0.02251 -0.40850 -0.55023 -0.00235 65 29 H 1S -0.00854 -0.01780 -0.02157 0.00958 0.00050 66 30 H 1S 0.00683 0.01071 0.01319 -0.01948 0.00421 6 7 8 9 10 6 1PX 0.98799 7 1PY -0.02961 1.04003 8 1PZ -0.00503 -0.02137 1.04457 9 3 C 1S -0.26709 -0.43531 0.04945 1.09166 10 1PX -0.02943 -0.39978 -0.13794 -0.00500 0.95141 11 1PY -0.39006 -0.30586 0.27739 -0.01366 0.00344 12 1PZ -0.17024 0.27861 0.79142 0.00519 -0.02063 13 4 C 1S 0.01551 0.00472 0.00131 0.28833 -0.46301 14 1PX 0.00603 0.01118 -0.00289 0.44205 -0.55499 15 1PY -0.01200 -0.01468 -0.02213 -0.01610 0.01933 16 1PZ 0.00546 0.02955 0.00351 0.17400 -0.30502 17 5 H 1S -0.00265 0.00227 -0.00083 0.04730 -0.06699 18 6 H 1S -0.30910 0.66632 -0.31525 -0.01341 -0.02159 19 7 C 1S 0.41384 0.00257 0.12639 -0.00389 -0.00564 20 1PX -0.64509 -0.03472 -0.22870 0.01580 0.00327 21 1PY -0.07344 0.09002 0.00117 0.01004 0.00160 22 1PZ -0.20309 0.00932 0.08794 0.00405 0.02037 23 8 H 1S 0.01105 -0.01086 -0.03662 0.01555 -0.01637 24 9 H 1S -0.00961 0.01447 0.02517 0.03161 0.03884 25 10 C 1S -0.00382 0.00737 -0.00152 -0.02272 -0.01075 26 1PX 0.01723 0.00789 -0.00386 0.01141 0.00412 27 1PY -0.01105 0.00974 -0.01344 0.00126 0.00413 28 1PZ 0.01046 -0.00601 -0.00532 0.01655 0.00804 29 11 H 1S 0.05246 0.00249 0.02145 0.00786 0.00547 30 12 H 1S -0.00183 -0.00431 -0.00788 0.00093 -0.00027 31 13 C 1S -0.01171 0.01568 0.00495 -0.00404 -0.00032 32 1PX -0.00950 -0.02197 -0.01686 0.00936 0.00007 33 1PY -0.01733 -0.00183 -0.00708 -0.00829 0.01122 34 1PZ -0.00850 0.00138 -0.00319 0.00977 0.00104 35 14 H 1S 0.00556 -0.00319 -0.00179 0.03863 0.02166 36 15 H 1S 0.00223 -0.00604 -0.00784 -0.00134 -0.00166 37 16 C 1S 0.00097 0.01472 -0.00806 0.23893 0.16512 38 1PX 0.00160 -0.01245 0.01731 -0.16800 -0.00574 39 1PY 0.02325 0.02379 -0.02488 0.41938 0.24873 40 1PZ 0.01435 -0.03301 -0.05296 -0.19760 -0.12901 41 17 H 1S -0.04344 -0.00862 0.07395 -0.00090 -0.00187 42 18 H 1S 0.01662 -0.04772 -0.08944 0.00083 -0.01273 43 19 C 1S -0.02448 -0.00906 0.02803 -0.01436 0.01822 44 1PX -0.02773 -0.00839 0.04318 -0.02903 0.03478 45 1PY -0.03998 -0.00612 0.05902 -0.01084 0.02672 46 1PZ 0.00813 -0.00932 -0.02407 -0.00519 0.00527 47 20 H 1S 0.00161 0.00984 0.00541 0.03597 -0.05242 48 21 H 1S 0.00069 -0.01063 -0.01253 -0.01543 0.01877 49 22 C 1S -0.00182 0.00154 0.00740 0.00334 -0.00127 50 1PX 0.00157 -0.00267 -0.00383 0.00579 -0.00446 51 1PY -0.00063 -0.00001 0.00046 -0.00023 0.00111 52 1PZ -0.00260 0.00219 0.00461 -0.00831 0.00647 53 23 H 1S -0.00365 0.00060 0.00620 -0.00128 0.00143 54 24 H 1S -0.00225 0.00174 0.00635 0.00002 -0.00141 55 25 C 1S -0.00387 0.00863 0.01711 -0.00191 0.00099 56 1PX -0.00243 0.00317 0.00821 -0.00277 0.00115 57 1PY -0.01242 0.01541 0.03843 -0.00244 0.00365 58 1PZ 0.00696 -0.01421 -0.02832 -0.00346 0.00498 59 26 H 1S 0.00138 -0.00405 -0.00698 0.00065 -0.00115 60 27 H 1S 0.00218 -0.00348 -0.00681 0.00292 -0.00375 61 28 C 1S 0.00592 -0.01001 -0.00926 -0.00864 0.01420 62 1PX 0.00754 -0.01407 -0.01922 -0.00493 0.00608 63 1PY 0.00435 -0.00367 -0.00796 -0.00178 -0.00111 64 1PZ -0.00193 0.01050 0.01308 0.00731 -0.01885 65 29 H 1S -0.00152 0.00362 0.00444 0.00356 -0.00663 66 30 H 1S -0.00209 -0.00581 -0.01298 0.00539 -0.00618 11 12 13 14 15 11 1PY 0.96065 12 1PZ 0.00906 0.98222 13 4 C 1S -0.01081 -0.16178 1.10285 14 1PX -0.01741 -0.23676 0.02643 0.95143 15 1PY 0.10126 0.00925 -0.00896 -0.02350 0.95420 16 1PZ 0.03767 0.22036 -0.04034 -0.00974 0.04204 17 5 H 1S 0.00128 -0.00644 -0.01752 -0.00208 -0.02060 18 6 H 1S -0.00748 -0.00215 -0.01528 -0.01797 0.00515 19 7 C 1S -0.00261 0.00214 0.02760 0.03488 0.00116 20 1PX 0.02941 0.01593 -0.05060 -0.06313 0.00086 21 1PY 0.00208 -0.03003 -0.00690 -0.00620 0.00228 22 1PZ -0.01127 -0.05348 -0.01058 -0.01287 0.00076 23 8 H 1S 0.04767 0.09403 -0.00369 -0.00411 -0.00198 24 9 H 1S 0.01129 -0.07436 -0.00478 -0.00542 0.00357 25 10 C 1S -0.00313 -0.01905 0.00413 0.00656 -0.00001 26 1PX -0.00082 0.00731 -0.00041 -0.00110 -0.00032 27 1PY -0.03353 -0.01081 -0.00082 -0.00159 -0.00033 28 1PZ 0.00707 0.01614 -0.00244 -0.00410 0.00001 29 11 H 1S -0.00052 0.00738 0.00592 0.00709 -0.00047 30 12 H 1S 0.00417 0.00894 -0.00072 -0.00081 -0.00004 31 13 C 1S -0.00078 -0.00228 0.02000 0.02390 -0.00267 32 1PX -0.01321 0.00567 -0.03901 -0.04732 0.00357 33 1PY 0.00904 -0.01011 0.00270 0.00208 0.00181 34 1PZ -0.01179 -0.00173 -0.00383 -0.00399 -0.00079 35 14 H 1S -0.04929 0.01408 -0.00753 -0.00994 -0.00041 36 15 H 1S 0.00536 0.00617 0.00085 0.00119 -0.00012 37 16 C 1S -0.35542 0.15681 -0.01901 -0.02039 0.00498 38 1PX 0.22324 -0.10981 0.01618 0.01574 0.01040 39 1PY -0.47956 0.26713 -0.01363 -0.02948 -0.00231 40 1PZ 0.28178 0.01716 0.01496 0.01895 0.00196 41 17 H 1S -0.00915 -0.03030 -0.01206 -0.01436 0.00019 42 18 H 1S 0.00988 0.03603 0.00497 0.00773 -0.00046 43 19 C 1S 0.00727 0.00889 0.23610 -0.19821 -0.35524 44 1PX -0.00267 0.01433 0.30125 -0.12558 -0.40067 45 1PY 0.00191 0.01017 0.39572 -0.28473 -0.45038 46 1PZ -0.00359 -0.00571 -0.02610 -0.00411 0.02101 47 20 H 1S 0.00108 0.00383 -0.00186 0.00256 0.01172 48 21 H 1S 0.00087 0.00430 -0.00120 -0.00274 -0.00062 49 22 C 1S -0.00226 -0.01507 -0.00136 0.00238 -0.00688 50 1PX -0.00192 -0.01697 -0.00434 -0.00694 -0.00123 51 1PY 0.00135 0.00068 -0.00224 -0.00852 0.00377 52 1PZ 0.00294 0.02061 0.00648 0.00107 -0.00207 53 23 H 1S 0.00039 0.00392 0.02605 -0.01607 -0.02432 54 24 H 1S 0.00010 0.00288 0.01667 -0.00336 -0.01864 55 25 C 1S -0.00131 -0.00494 -0.01698 0.03024 0.01620 56 1PX 0.00000 0.00255 0.00716 0.00486 -0.00387 57 1PY -0.00064 0.00258 0.01450 0.02559 -0.01458 58 1PZ 0.00135 0.00280 0.01027 -0.03556 -0.02329 59 26 H 1S 0.00059 0.00485 0.00337 -0.00671 -0.00341 60 27 H 1S -0.00028 -0.00006 0.00641 -0.01182 -0.00323 61 28 C 1S -0.00662 -0.02056 -0.00514 -0.00325 -0.00956 62 1PX -0.00238 -0.00486 -0.01502 -0.00668 -0.01541 63 1PY 0.00109 0.00835 0.00021 -0.00573 0.00419 64 1PZ 0.00521 0.02087 0.00857 0.00471 0.02635 65 29 H 1S 0.00342 0.00806 0.04086 -0.02122 0.04748 66 30 H 1S 0.00636 0.00711 -0.01114 -0.01303 -0.01351 16 17 18 19 20 16 1PZ 1.00523 17 5 H 1S 0.01092 0.86144 18 6 H 1S -0.00514 0.00111 0.85445 19 7 C 1S 0.00975 0.00295 -0.01958 1.08079 20 1PX -0.01770 -0.00602 0.02650 0.03470 1.02038 21 1PY -0.00779 -0.00081 0.00490 0.03149 0.00528 22 1PZ -0.01698 -0.00198 0.00179 -0.00859 -0.04645 23 8 H 1S 0.00372 -0.00009 0.00952 0.50187 0.47080 24 9 H 1S -0.00851 -0.00077 -0.00934 0.50784 0.12513 25 10 C 1S 0.00402 0.00126 0.03314 0.19999 0.10697 26 1PX -0.00040 -0.00030 -0.01953 -0.13426 0.02064 27 1PY 0.00084 -0.00016 0.04582 0.31745 0.16201 28 1PZ -0.00307 -0.00105 -0.03695 -0.27533 -0.13277 29 11 H 1S 0.00328 0.00097 -0.01069 -0.00986 0.00323 30 12 H 1S 0.00030 -0.00011 0.00268 0.00056 -0.00181 31 13 C 1S 0.01367 0.00423 0.00957 -0.00484 -0.00138 32 1PX -0.02506 -0.00860 -0.00469 -0.00090 -0.00046 33 1PY -0.00227 0.00025 0.00453 -0.00458 -0.00930 34 1PZ -0.00432 -0.00094 0.00276 0.01401 0.01119 35 14 H 1S -0.00408 -0.00239 0.00855 0.03592 0.01733 36 15 H 1S 0.00060 0.00023 -0.00035 -0.00936 -0.00597 37 16 C 1S -0.01255 -0.00838 0.04434 -0.01787 0.01482 38 1PX 0.00140 0.00481 -0.02526 -0.00638 -0.00734 39 1PY -0.01172 -0.01032 0.07127 -0.01880 0.02328 40 1PZ -0.00471 0.00581 -0.03245 0.00628 -0.01111 41 17 H 1S 0.00753 -0.00145 -0.00747 0.00673 -0.00155 42 18 H 1S -0.01991 -0.00101 -0.00371 0.00083 -0.00543 43 19 C 1S -0.07614 -0.01050 0.00493 -0.00429 0.00947 44 1PX -0.11879 -0.01292 0.00585 -0.00636 0.01345 45 1PY -0.15786 -0.00893 0.00706 -0.00525 0.01380 46 1PZ 0.18034 0.00527 -0.00005 -0.00047 -0.00026 47 20 H 1S -0.03426 0.01109 -0.00139 0.00379 -0.00691 48 21 H 1S 0.04080 0.01085 0.00004 -0.00157 0.00284 49 22 C 1S -0.01874 -0.00063 -0.00029 0.00081 -0.00113 50 1PX 0.02777 0.00115 -0.00095 0.00122 -0.00230 51 1PY 0.00988 0.00871 0.00029 -0.00003 0.00023 52 1PZ -0.01721 0.00161 0.00113 -0.00148 0.00290 53 23 H 1S -0.01870 0.00561 0.00050 -0.00055 0.00139 54 24 H 1S -0.01614 0.00559 0.00048 -0.00024 0.00067 55 25 C 1S -0.05519 0.00260 0.00072 0.00044 -0.00020 56 1PX -0.02117 0.00335 0.00035 -0.00026 0.00084 57 1PY -0.11054 0.00794 0.00165 -0.00021 0.00210 58 1PZ 0.06751 -0.00318 -0.00061 -0.00083 0.00055 59 26 H 1S 0.02358 0.00448 0.00023 -0.00021 0.00010 60 27 H 1S 0.03050 -0.00081 -0.00025 0.00032 -0.00088 61 28 C 1S 0.01221 -0.01159 -0.00139 0.00046 -0.00139 62 1PX 0.06307 0.00348 0.00095 0.00073 -0.00238 63 1PY -0.00441 0.00281 0.00029 0.00021 -0.00081 64 1PZ -0.05920 0.03005 -0.00288 0.00014 -0.00002 65 29 H 1S -0.01056 -0.01672 0.00112 0.00005 0.00004 66 30 H 1S 0.05861 0.06290 0.00917 0.00054 -0.00176 21 22 23 24 25 21 1PY 1.06167 22 1PZ 0.05097 1.08914 23 8 H 1S -0.03142 -0.69686 0.86042 24 9 H 1S 0.73327 0.39326 0.02228 0.86782 25 10 C 1S -0.33762 0.25991 0.00199 -0.00944 1.08552 26 1PX 0.17999 -0.13458 -0.00571 0.00661 0.02628 27 1PY -0.37387 0.37049 -0.00582 -0.00078 0.00421 28 1PZ 0.38318 -0.23300 0.00856 0.00781 0.03902 29 11 H 1S 0.00952 -0.00310 -0.01400 0.00438 0.51251 30 12 H 1S 0.00159 -0.01000 0.06154 -0.01226 0.50671 31 13 C 1S 0.00861 0.00829 -0.00268 0.03443 0.20051 32 1PX 0.01228 0.00885 -0.00676 0.02445 0.13429 33 1PY 0.01819 -0.00967 -0.00186 0.05321 0.39229 34 1PZ 0.00467 0.00844 -0.00111 0.01452 0.14878 35 14 H 1S -0.04854 0.03439 0.00266 -0.01195 -0.00916 36 15 H 1S 0.00778 -0.01221 0.01108 0.00620 0.00272 37 16 C 1S 0.01197 -0.00186 0.00011 0.00587 -0.00332 38 1PX 0.01139 -0.01089 0.00059 0.00285 -0.00271 39 1PY 0.00721 0.00439 -0.00094 0.00409 -0.00558 40 1PZ -0.00044 0.00022 -0.00842 0.00331 -0.01025 41 17 H 1S -0.00552 -0.00232 0.01083 -0.00058 0.03358 42 18 H 1S 0.00302 0.00600 -0.01159 0.01040 -0.00149 43 19 C 1S 0.00039 -0.00099 0.00575 -0.00089 -0.00276 44 1PX -0.00003 -0.00111 0.00801 -0.00186 -0.00352 45 1PY -0.00099 -0.00222 0.01121 -0.00292 -0.00018 46 1PZ 0.00110 0.00251 -0.00379 0.00278 0.00012 47 20 H 1S -0.00173 -0.00325 0.00077 -0.00239 0.00108 48 21 H 1S 0.00129 0.00200 -0.00183 0.00253 0.00023 49 22 C 1S -0.00021 -0.00035 0.00089 -0.00069 -0.00008 50 1PX 0.00034 0.00056 -0.00096 0.00066 0.00035 51 1PY -0.00006 -0.00021 0.00025 -0.00010 -0.00006 52 1PZ -0.00040 -0.00080 0.00133 -0.00077 -0.00038 53 23 H 1S -0.00017 -0.00039 0.00122 -0.00049 -0.00006 54 24 H 1S -0.00034 -0.00063 0.00110 -0.00076 -0.00036 55 25 C 1S -0.00093 -0.00156 0.00259 -0.00245 -0.00051 56 1PX -0.00040 -0.00073 0.00144 -0.00112 -0.00035 57 1PY -0.00186 -0.00336 0.00634 -0.00490 -0.00081 58 1PZ 0.00156 0.00269 -0.00431 0.00404 0.00059 59 26 H 1S 0.00046 0.00080 -0.00113 0.00109 0.00003 60 27 H 1S 0.00023 0.00043 -0.00117 0.00093 0.00021 61 28 C 1S 0.00024 0.00081 -0.00172 0.00161 -0.00051 62 1PX -0.00003 0.00047 -0.00307 0.00287 -0.00022 63 1PY -0.00030 -0.00052 -0.00099 0.00066 0.00003 64 1PZ -0.00176 -0.00340 0.00299 -0.00307 -0.00001 65 29 H 1S -0.00032 -0.00058 0.00072 -0.00089 -0.00007 66 30 H 1S 0.00101 0.00205 -0.00300 0.00366 0.00055 26 27 28 29 30 26 1PX 1.10110 27 1PY -0.01097 0.98704 28 1PZ -0.04831 0.01816 1.07462 29 11 H 1S 0.84213 -0.02187 0.03980 0.87777 30 12 H 1S -0.33297 0.13672 0.76612 0.01554 0.86772 31 13 C 1S -0.15938 -0.37874 -0.16048 -0.00988 0.00270 32 1PX -0.00429 -0.23439 -0.09403 0.00477 -0.00522 33 1PY -0.24638 -0.55083 -0.26287 -0.00909 -0.00426 34 1PZ -0.09534 -0.25852 -0.02559 -0.00301 -0.00984 35 14 H 1S 0.00538 0.00349 0.00775 -0.00402 -0.00606 36 15 H 1S -0.00445 0.00954 0.00460 -0.00621 0.06402 37 16 C 1S 0.01182 -0.00087 -0.00907 0.03579 -0.00934 38 1PX 0.01977 0.01287 0.00413 0.06191 -0.01492 39 1PY -0.01136 0.01525 0.00111 0.00268 0.00400 40 1PZ 0.00243 0.01146 -0.00295 0.00652 0.00148 41 17 H 1S -0.02301 -0.05438 -0.01334 -0.01109 0.00579 42 18 H 1S -0.00147 0.00544 -0.00379 0.00215 0.01044 43 19 C 1S 0.00177 0.00098 0.00194 0.00097 0.00003 44 1PX 0.00197 0.00033 0.00266 0.00076 0.00021 45 1PY -0.00086 -0.00602 0.00106 -0.00183 0.00137 46 1PZ 0.00000 0.00112 -0.00025 0.00007 -0.00042 47 20 H 1S -0.00038 -0.00052 -0.00077 0.00042 0.00021 48 21 H 1S -0.00093 -0.00043 -0.00018 -0.00059 -0.00016 49 22 C 1S 0.00006 -0.00055 0.00022 0.00012 0.00001 50 1PX -0.00017 -0.00048 -0.00014 0.00006 -0.00011 51 1PY -0.00003 -0.00001 0.00003 -0.00005 0.00004 52 1PZ 0.00020 0.00043 0.00021 -0.00005 0.00008 53 23 H 1S -0.00005 -0.00043 0.00012 -0.00015 0.00012 54 24 H 1S 0.00023 0.00008 0.00020 0.00011 0.00008 55 25 C 1S 0.00042 -0.00029 0.00027 0.00029 0.00003 56 1PX 0.00030 -0.00033 -0.00003 0.00015 0.00005 57 1PY 0.00032 -0.00094 0.00098 -0.00002 0.00057 58 1PZ -0.00029 0.00020 -0.00080 -0.00021 -0.00037 59 26 H 1S -0.00021 0.00023 -0.00006 -0.00013 0.00048 60 27 H 1S -0.00011 0.00003 -0.00015 -0.00002 -0.00008 61 28 C 1S 0.00038 -0.00020 0.00015 0.00008 -0.00020 62 1PX 0.00028 -0.00012 -0.00030 0.00019 -0.00014 63 1PY 0.00007 0.00006 -0.00018 0.00011 -0.00006 64 1PZ 0.00019 -0.00006 -0.00024 0.00033 0.00028 65 29 H 1S 0.00008 0.00021 0.00006 0.00009 0.00001 66 30 H 1S -0.00059 0.00046 -0.00054 -0.00008 0.00043 31 32 33 34 35 31 13 C 1S 1.08530 32 1PX 0.02978 0.99758 33 1PY -0.03516 -0.02058 1.03332 34 1PZ -0.01071 -0.02287 -0.03212 1.12947 35 14 H 1S 0.51203 0.24224 -0.61724 0.52158 0.87816 36 15 H 1S 0.50615 0.31517 -0.12325 -0.77609 0.01573 37 16 C 1S 0.20185 -0.44371 0.01939 -0.02363 -0.01055 38 1PX 0.43764 -0.74316 0.01158 -0.03816 -0.00757 39 1PY 0.02608 -0.02275 0.08840 -0.00458 -0.00767 40 1PZ 0.02304 -0.03758 0.00356 0.07250 0.00088 41 17 H 1S -0.00877 0.00483 -0.00776 -0.00096 0.00481 42 18 H 1S 0.00174 0.00848 0.00399 -0.00739 -0.01456 43 19 C 1S 0.00455 -0.00822 0.00039 -0.00083 -0.00109 44 1PX 0.00385 -0.00643 0.00103 -0.00061 -0.00111 45 1PY -0.00541 0.00918 -0.00034 -0.00020 -0.00105 46 1PZ 0.00159 -0.00238 0.00062 0.00003 0.00003 47 20 H 1S 0.00002 -0.00060 -0.00055 -0.00059 -0.00055 48 21 H 1S 0.00036 0.00097 0.00211 0.00146 0.00056 49 22 C 1S 0.00008 -0.00041 0.00001 0.00005 0.00007 50 1PX 0.00012 -0.00046 0.00017 -0.00006 -0.00009 51 1PY -0.00023 0.00052 0.00006 0.00007 0.00002 52 1PZ 0.00017 -0.00001 -0.00024 -0.00009 0.00015 53 23 H 1S -0.00031 0.00066 -0.00005 -0.00013 -0.00005 54 24 H 1S 0.00012 -0.00015 0.00001 -0.00013 -0.00013 55 25 C 1S 0.00032 -0.00085 -0.00034 0.00007 0.00047 56 1PX 0.00050 -0.00109 -0.00017 0.00004 0.00044 57 1PY -0.00122 0.00233 -0.00060 -0.00027 0.00018 58 1PZ 0.00055 -0.00119 0.00043 0.00041 -0.00005 59 26 H 1S -0.00004 0.00039 0.00020 -0.00052 -0.00009 60 27 H 1S -0.00009 0.00020 0.00008 0.00000 -0.00016 61 28 C 1S -0.00076 0.00127 0.00016 0.00040 0.00034 62 1PX -0.00022 0.00019 0.00011 0.00024 0.00008 63 1PY 0.00004 -0.00014 -0.00011 -0.00003 0.00017 64 1PZ 0.00073 -0.00159 -0.00044 -0.00048 -0.00013 65 29 H 1S 0.00002 0.00007 -0.00022 -0.00003 0.00048 66 30 H 1S 0.00059 -0.00104 0.00039 -0.00003 -0.00034 36 37 38 39 40 36 15 H 1S 0.86680 37 16 C 1S 0.00032 1.08479 38 1PX -0.00811 -0.01899 1.00739 39 1PY 0.00377 -0.03853 0.02513 1.05063 40 1PZ 0.00543 0.01415 -0.02182 0.03860 1.12703 41 17 H 1S -0.01305 0.50528 -0.23678 -0.64956 -0.47821 42 18 H 1S 0.06113 0.50264 -0.31417 -0.08901 0.77602 43 19 C 1S 0.00076 -0.02367 0.01133 0.01394 0.01644 44 1PX 0.00111 -0.02147 0.00479 0.01247 0.01692 45 1PY -0.00003 0.01687 -0.00786 -0.03246 -0.00965 46 1PZ -0.00022 -0.00513 -0.00058 0.00133 0.00135 47 20 H 1S 0.00039 0.00607 -0.00297 -0.00301 -0.00138 48 21 H 1S -0.00040 0.00071 -0.01760 -0.00528 -0.00779 49 22 C 1S -0.00032 0.00043 0.00015 -0.00049 -0.00333 50 1PX -0.00031 0.00169 -0.00152 -0.00308 -0.00277 51 1PY 0.00020 0.00088 -0.00104 0.00016 0.00126 52 1PZ 0.00016 -0.00322 0.00108 0.00338 0.00122 53 23 H 1S 0.00005 0.00073 -0.00142 -0.00156 -0.00069 54 24 H 1S 0.00033 -0.00113 0.00011 0.00187 0.00292 55 25 C 1S -0.00055 -0.00305 0.00231 0.00413 -0.00633 56 1PX -0.00093 -0.00524 0.00289 0.00186 -0.00911 57 1PY 0.00086 0.00550 -0.00375 0.00317 0.00316 58 1PZ -0.00115 -0.00511 0.00429 -0.00573 -0.00688 59 26 H 1S 0.00030 -0.00085 -0.00256 0.00098 0.00191 60 27 H 1S 0.00016 0.00142 -0.00090 -0.00155 0.00173 61 28 C 1S -0.00017 0.00036 0.00019 0.00078 -0.00008 62 1PX -0.00033 -0.00143 0.00109 -0.00225 -0.00102 63 1PY -0.00016 0.00014 -0.00026 0.00000 -0.00171 64 1PZ 0.00014 0.00023 -0.00029 0.00155 -0.00127 65 29 H 1S -0.00002 0.00212 -0.00146 0.00427 -0.00221 66 30 H 1S -0.00010 -0.00130 0.00088 -0.00276 0.00040 41 42 43 44 45 41 17 H 1S 0.86327 42 18 H 1S 0.02238 0.85804 43 19 C 1S -0.00239 0.00052 1.09267 44 1PX 0.01156 0.00276 -0.00625 1.06390 45 1PY -0.00012 0.00361 -0.04712 -0.04834 1.04912 46 1PZ 0.00092 0.00332 -0.02319 0.06860 -0.01288 47 20 H 1S 0.00064 0.00064 0.51191 -0.48916 -0.05029 48 21 H 1S 0.05829 0.00568 0.51577 0.45382 -0.69604 49 22 C 1S -0.00120 0.00170 0.19040 -0.24644 0.06913 50 1PX -0.00178 0.00436 0.27616 -0.23336 0.07747 51 1PY 0.00183 -0.00061 -0.03258 0.05171 0.05910 52 1PZ 0.00134 -0.00097 -0.33410 0.36614 -0.08576 53 23 H 1S 0.00086 0.00329 -0.00820 -0.00044 -0.00566 54 24 H 1S 0.00101 0.00044 -0.00559 0.00623 -0.00684 55 25 C 1S -0.00016 0.00040 -0.00044 -0.00131 -0.00903 56 1PX 0.00103 0.00360 -0.01269 0.00911 0.00187 57 1PY -0.00074 -0.00103 0.00282 -0.01125 0.00141 58 1PZ 0.00130 -0.00154 0.01330 -0.01345 0.01378 59 26 H 1S 0.00013 0.01620 0.00157 0.00197 0.00401 60 27 H 1S -0.00039 -0.00057 0.03683 -0.03081 0.01519 61 28 C 1S -0.00133 0.00212 0.00285 0.02378 0.01763 62 1PX -0.00043 0.00074 0.01692 0.00739 0.02088 63 1PY 0.00085 -0.00129 0.01674 -0.01692 0.00651 64 1PZ 0.00163 -0.00290 -0.03527 -0.02540 -0.05005 65 29 H 1S 0.00086 -0.00059 -0.00312 -0.00616 -0.00824 66 30 H 1S 0.00061 0.00033 0.00578 0.00269 0.00968 46 47 48 49 50 46 1PZ 1.05419 47 20 H 1S -0.67818 0.85714 48 21 H 1S 0.09760 0.02045 0.86296 49 22 C 1S 0.34994 -0.00846 -0.00941 1.09989 50 1PX 0.40323 -0.00106 -0.01980 -0.02498 1.07694 51 1PY -0.05347 -0.00906 0.00233 -0.02180 -0.02031 52 1PZ -0.43750 0.00357 0.00824 0.00631 0.05181 53 23 H 1S -0.00930 0.02911 -0.01816 0.51274 0.04241 54 24 H 1S -0.00270 -0.02188 0.04224 0.50773 -0.78403 55 25 C 1S -0.00638 0.01656 0.01447 0.20762 0.13083 56 1PX -0.00481 -0.00794 -0.00490 -0.07448 0.03536 57 1PY 0.03228 -0.04039 -0.01610 -0.30757 -0.14218 58 1PZ 0.02002 -0.01648 -0.02253 -0.30869 -0.16099 59 26 H 1S -0.00068 0.00251 0.00134 -0.00109 -0.00812 60 27 H 1S 0.04880 -0.00311 -0.00525 -0.01584 -0.01546 61 28 C 1S -0.02619 0.00751 -0.00423 -0.00014 -0.00219 62 1PX 0.00032 0.00674 -0.00593 0.00331 -0.00469 63 1PY 0.02724 -0.00280 -0.00090 0.00874 0.00503 64 1PZ 0.01225 -0.01139 0.01288 0.00631 0.00698 65 29 H 1S 0.00485 -0.00129 0.00709 0.01211 0.00934 66 30 H 1S -0.00221 0.00771 -0.00109 0.01882 0.00122 51 52 53 54 55 51 1PY 1.05091 52 1PZ -0.05967 1.01794 53 23 H 1S -0.69938 0.47006 0.87746 54 24 H 1S 0.11867 -0.29900 0.01378 0.87276 55 25 C 1S 0.35540 0.22652 -0.01480 -0.00102 1.10093 56 1PX -0.12113 -0.10724 -0.00476 0.00840 -0.00190 57 1PY -0.38787 -0.34973 -0.00787 0.00065 0.00205 58 1PZ -0.42801 -0.20745 0.01645 0.00740 0.03526 59 26 H 1S -0.00152 -0.00614 -0.01382 0.05810 0.50773 60 27 H 1S -0.00854 0.01055 0.00762 -0.01356 0.51422 61 28 C 1S -0.01545 0.00781 0.03573 0.00156 0.18683 62 1PX 0.01502 0.01085 -0.01670 0.00131 -0.12245 63 1PY 0.03666 0.01203 -0.05413 -0.00118 -0.37528 64 1PZ -0.01230 0.00065 0.01916 -0.00453 0.17744 65 29 H 1S 0.01988 0.01201 -0.00477 0.00227 -0.00933 66 30 H 1S 0.03400 0.02970 -0.00378 0.00186 -0.00926 56 57 58 59 60 56 1PX 1.12416 57 1PY -0.04463 0.98046 58 1PZ 0.00916 -0.01127 1.04481 59 26 H 1S 0.64951 -0.23415 0.49025 0.86933 60 27 H 1S -0.68967 0.15098 0.45999 0.01304 0.87736 61 28 C 1S 0.10879 0.35368 -0.21567 -0.00436 -0.00733 62 1PX 0.00033 -0.18356 0.10939 -0.00412 0.00414 63 1PY -0.17680 -0.51445 0.34180 0.00573 0.00902 64 1PZ 0.08701 0.29956 -0.09920 -0.00007 0.00308 65 29 H 1S 0.00420 -0.01687 0.01503 0.04407 -0.01770 66 30 H 1S -0.00551 0.00278 0.00756 -0.02063 0.02654 61 62 63 64 65 61 28 C 1S 1.08790 62 1PX 0.00066 1.12520 63 1PY 0.04694 -0.02535 1.01972 64 1PZ 0.03808 0.04881 0.01846 0.99448 65 29 H 1S 0.51943 -0.61965 0.56223 0.06092 0.87180 66 30 H 1S 0.51376 0.69893 0.26746 0.37725 0.01424 66 66 30 H 1S 0.85692 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12152 2 1PX 0.00000 1.05500 3 1PY 0.00000 0.00000 1.05330 4 1PZ 0.00000 0.00000 0.00000 0.98329 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11406 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98799 7 1PY 0.00000 1.04003 8 1PZ 0.00000 0.00000 1.04457 9 3 C 1S 0.00000 0.00000 0.00000 1.09166 10 1PX 0.00000 0.00000 0.00000 0.00000 0.95141 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.96065 12 1PZ 0.00000 0.98222 13 4 C 1S 0.00000 0.00000 1.10285 14 1PX 0.00000 0.00000 0.00000 0.95143 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95420 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.00523 17 5 H 1S 0.00000 0.86144 18 6 H 1S 0.00000 0.00000 0.85445 19 7 C 1S 0.00000 0.00000 0.00000 1.08079 20 1PX 0.00000 0.00000 0.00000 0.00000 1.02038 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.06167 22 1PZ 0.00000 1.08914 23 8 H 1S 0.00000 0.00000 0.86042 24 9 H 1S 0.00000 0.00000 0.00000 0.86782 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.08552 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.10110 27 1PY 0.00000 0.98704 28 1PZ 0.00000 0.00000 1.07462 29 11 H 1S 0.00000 0.00000 0.00000 0.87777 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86772 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.08530 32 1PX 0.00000 0.99758 33 1PY 0.00000 0.00000 1.03332 34 1PZ 0.00000 0.00000 0.00000 1.12947 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.87816 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.86680 37 16 C 1S 0.00000 1.08479 38 1PX 0.00000 0.00000 1.00739 39 1PY 0.00000 0.00000 0.00000 1.05063 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.12703 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.86327 42 18 H 1S 0.00000 0.85804 43 19 C 1S 0.00000 0.00000 1.09267 44 1PX 0.00000 0.00000 0.00000 1.06390 45 1PY 0.00000 0.00000 0.00000 0.00000 1.04912 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.05419 47 20 H 1S 0.00000 0.85714 48 21 H 1S 0.00000 0.00000 0.86296 49 22 C 1S 0.00000 0.00000 0.00000 1.09989 50 1PX 0.00000 0.00000 0.00000 0.00000 1.07694 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.05091 52 1PZ 0.00000 1.01794 53 23 H 1S 0.00000 0.00000 0.87746 54 24 H 1S 0.00000 0.00000 0.00000 0.87276 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 1.10093 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PX 1.12416 57 1PY 0.00000 0.98046 58 1PZ 0.00000 0.00000 1.04481 59 26 H 1S 0.00000 0.00000 0.00000 0.86933 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.87736 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 28 C 1S 1.08790 62 1PX 0.00000 1.12520 63 1PY 0.00000 0.00000 1.01972 64 1PZ 0.00000 0.00000 0.00000 0.99448 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.87180 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.85692 Gross orbital populations: 1 1 1 C 1S 1.12152 2 1PX 1.05500 3 1PY 1.05330 4 1PZ 0.98329 5 2 C 1S 1.11406 6 1PX 0.98799 7 1PY 1.04003 8 1PZ 1.04457 9 3 C 1S 1.09166 10 1PX 0.95141 11 1PY 0.96065 12 1PZ 0.98222 13 4 C 1S 1.10285 14 1PX 0.95143 15 1PY 0.95420 16 1PZ 1.00523 17 5 H 1S 0.86144 18 6 H 1S 0.85445 19 7 C 1S 1.08079 20 1PX 1.02038 21 1PY 1.06167 22 1PZ 1.08914 23 8 H 1S 0.86042 24 9 H 1S 0.86782 25 10 C 1S 1.08552 26 1PX 1.10110 27 1PY 0.98704 28 1PZ 1.07462 29 11 H 1S 0.87777 30 12 H 1S 0.86772 31 13 C 1S 1.08530 32 1PX 0.99758 33 1PY 1.03332 34 1PZ 1.12947 35 14 H 1S 0.87816 36 15 H 1S 0.86680 37 16 C 1S 1.08479 38 1PX 1.00739 39 1PY 1.05063 40 1PZ 1.12703 41 17 H 1S 0.86327 42 18 H 1S 0.85804 43 19 C 1S 1.09267 44 1PX 1.06390 45 1PY 1.04912 46 1PZ 1.05419 47 20 H 1S 0.85714 48 21 H 1S 0.86296 49 22 C 1S 1.09989 50 1PX 1.07694 51 1PY 1.05091 52 1PZ 1.01794 53 23 H 1S 0.87746 54 24 H 1S 0.87276 55 25 C 1S 1.10093 56 1PX 1.12416 57 1PY 0.98046 58 1PZ 1.04481 59 26 H 1S 0.86933 60 27 H 1S 0.87736 61 28 C 1S 1.08790 62 1PX 1.12520 63 1PY 1.01972 64 1PZ 0.99448 65 29 H 1S 0.87180 66 30 H 1S 0.85692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.213105 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.186655 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.985932 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.013713 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861440 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854448 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.251976 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860420 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867821 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.248280 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877770 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867717 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.245667 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.878162 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866796 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.269830 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.863267 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858045 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.259873 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857137 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862964 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.245684 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.877461 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872765 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.250365 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.869327 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.877364 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.227301 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.871797 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856918 Mulliken charges: 1 1 C -0.213105 2 C -0.186655 3 C 0.014068 4 C -0.013713 5 H 0.138560 6 H 0.145552 7 C -0.251976 8 H 0.139580 9 H 0.132179 10 C -0.248280 11 H 0.122230 12 H 0.132283 13 C -0.245667 14 H 0.121838 15 H 0.133204 16 C -0.269830 17 H 0.136733 18 H 0.141955 19 C -0.259873 20 H 0.142863 21 H 0.137036 22 C -0.245684 23 H 0.122539 24 H 0.127235 25 C -0.250365 26 H 0.130673 27 H 0.122636 28 C -0.227301 29 H 0.128203 30 H 0.143082 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.074545 2 C -0.041103 3 C 0.014068 4 C -0.013713 7 C 0.019783 10 C 0.006232 13 C 0.009376 16 C 0.008858 19 C 0.020025 22 C 0.004091 25 C 0.002945 28 C 0.043984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2700 Y= -0.8729 Z= 1.0450 Tot= 1.3881 N-N= 4.131589859280D+02 E-N=-7.424946934359D+02 KE=-4.349037259486D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096571 -1.161534 2 O -1.066180 -1.131143 3 O -0.966870 -1.029374 4 O -0.958478 -1.017591 5 O -0.934410 -0.999520 6 O -0.901188 -0.959226 7 O -0.804000 -0.855844 8 O -0.781642 -0.832468 9 O -0.757510 -0.813231 10 O -0.732966 -0.789992 11 O -0.666305 -0.721172 12 O -0.631686 -0.680792 13 O -0.594301 -0.633493 14 O -0.577186 -0.625190 15 O -0.553247 -0.580144 16 O -0.548537 -0.596557 17 O -0.537876 -0.580161 18 O -0.527630 -0.573562 19 O -0.507877 -0.546069 20 O -0.496863 -0.517153 21 O -0.477746 -0.526533 22 O -0.477088 -0.515505 23 O -0.468535 -0.483756 24 O -0.462699 -0.501894 25 O -0.445107 -0.508435 26 O -0.435711 -0.472852 27 O -0.426468 -0.455667 28 O -0.415968 -0.482824 29 O -0.409993 -0.470450 30 O -0.405936 -0.446083 31 O -0.395822 -0.448419 32 O -0.354077 -0.425739 33 O -0.282946 -0.362812 34 V 0.007711 -0.330748 35 V 0.076095 -0.290248 36 V 0.141911 -0.229169 37 V 0.145411 -0.234306 38 V 0.149520 -0.223353 39 V 0.154152 -0.215231 40 V 0.155696 -0.213658 41 V 0.168283 -0.224220 42 V 0.172568 -0.228502 43 V 0.178348 -0.230888 44 V 0.182608 -0.237352 45 V 0.188438 -0.217431 46 V 0.197529 -0.234341 47 V 0.204341 -0.260564 48 V 0.206898 -0.270709 49 V 0.211843 -0.255780 50 V 0.214444 -0.263314 51 V 0.218285 -0.253917 52 V 0.223947 -0.252086 53 V 0.225479 -0.249584 54 V 0.227542 -0.250516 55 V 0.230470 -0.238517 56 V 0.232032 -0.267982 57 V 0.234445 -0.235718 58 V 0.237026 -0.267258 59 V 0.239810 -0.259283 60 V 0.240570 -0.276966 61 V 0.240974 -0.272814 62 V 0.241693 -0.261237 63 V 0.244525 -0.254360 64 V 0.245782 -0.259631 65 V 0.250317 -0.250402 66 V 0.252476 -0.245674 Total kinetic energy from orbitals=-4.349037259486D+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 0.000008577 -0.000001658 0.000008866 2 6 -0.000031518 -0.000012697 0.000045373 3 6 -0.000008769 -0.000042993 0.000093062 4 6 -0.000015022 -0.000032428 0.000049278 5 1 -0.000004649 0.000002627 -0.000000478 6 1 -0.000003295 0.000000174 0.000002203 7 6 -0.000055765 0.000017918 -0.000013075 8 1 0.000005309 -0.000005715 0.000002464 9 1 -0.000005540 0.000007622 0.000001771 10 6 -0.000137917 0.000084020 -0.000113451 11 1 0.000018734 0.000012536 -0.000028250 12 1 -0.000037062 0.000019884 -0.000031888 13 6 0.000026267 0.000037671 -0.000073878 14 1 0.000003198 0.000001179 -0.000020951 15 1 0.000029723 -0.000009960 0.000015479 16 6 -0.000008929 -0.000067643 0.000170488 17 1 -0.000007054 -0.000049924 0.000049446 18 1 -0.000037555 -0.000017718 -0.000028423 19 6 -0.000044494 -0.000003106 0.000002133 20 1 -0.000011600 0.000000865 0.000000997 21 1 -0.000005058 -0.000003299 0.000004045 22 6 0.000036430 0.000027341 -0.000055447 23 1 0.000004131 0.000001546 -0.000005191 24 1 -0.000003501 0.000005799 -0.000008182 25 6 0.000131677 0.000016005 -0.000037268 26 1 0.000019501 -0.000001336 -0.000001932 27 1 0.000010066 0.000005724 -0.000012638 28 6 0.000101372 0.000003956 -0.000011416 29 1 0.000007824 0.000003205 -0.000004900 30 1 0.000014920 0.000000402 0.000001759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170488 RMS 0.000041216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393608 RMS 0.000092398 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 --- 0.00323 0.00521 0.00522 0.00576 0.01217 Eigenvalues --- 0.01288 0.01290 0.01575 0.01717 0.01789 Eigenvalues --- 0.02451 0.02652 0.02921 0.03035 0.03618 Eigenvalues --- 0.04082 0.04200 0.04721 0.04864 0.04956 Eigenvalues --- 0.05111 0.05239 0.05272 0.05732 0.05917 Eigenvalues --- 0.06068 0.06765 0.07252 0.07418 0.07510 Eigenvalues --- 0.07912 0.07939 0.07957 0.08055 0.08980 Eigenvalues --- 0.09014 0.09465 0.09475 0.09512 0.10936 Eigenvalues --- 0.11839 0.12193 0.12528 0.13576 0.15999 Eigenvalues --- 0.16538 0.18676 0.19114 0.19487 0.22109 Eigenvalues --- 0.22550 0.23178 0.24543 0.24841 0.25000 Eigenvalues --- 0.26003 0.28004 0.28113 0.28297 0.31036 Eigenvalues --- 0.31239 0.32085 0.32490 0.32565 0.32639 Eigenvalues --- 0.32647 0.32779 0.32875 0.32932 0.33136 Eigenvalues --- 0.33137 0.33173 0.33179 0.33356 0.33383 Eigenvalues --- 0.33395 0.33464 0.33466 0.33632 0.34858 Eigenvalues --- 0.35456 0.36896 0.45798 0.53130 RFO step: Lambda=-6.29957034D-05 EMin= 3.22567450D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02189476 RMS(Int)= 0.00012553 Iteration 2 RMS(Cart)= 0.00022352 RMS(Int)= 0.00000623 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60059 0.00011 0.00000 0.00024 0.00024 2.60083 R2 2.04940 0.00000 0.00000 -0.00001 -0.00001 2.04939 R3 2.81325 0.00003 0.00000 -0.00007 -0.00007 2.81317 R4 2.54989 0.00010 0.00000 0.00010 0.00011 2.55000 R5 2.05905 0.00000 0.00000 -0.00001 -0.00001 2.05905 R6 2.82941 0.00009 0.00000 0.00045 0.00045 2.82986 R7 2.76004 0.00026 0.00000 0.00071 0.00071 2.76074 R8 2.84959 0.00005 0.00000 -0.00015 -0.00014 2.84944 R9 2.83807 0.00003 0.00000 0.00012 0.00012 2.83819 R10 2.09957 -0.00001 0.00000 -0.00002 -0.00002 2.09955 R11 2.09442 -0.00001 0.00000 -0.00002 -0.00002 2.09440 R12 2.90284 -0.00005 0.00000 0.00009 0.00009 2.90293 R13 2.08739 -0.00002 0.00000 -0.00006 -0.00006 2.08733 R14 2.09171 -0.00005 0.00000 -0.00014 -0.00014 2.09156 R15 2.89813 -0.00008 0.00000 -0.00005 -0.00006 2.89807 R16 2.08811 -0.00002 0.00000 -0.00005 -0.00005 2.08806 R17 2.09272 -0.00003 0.00000 -0.00009 -0.00009 2.09263 R18 2.90184 0.00001 0.00000 -0.00017 -0.00017 2.90167 R19 2.09690 -0.00006 0.00000 -0.00020 -0.00020 2.09671 R20 2.09823 -0.00004 0.00000 -0.00012 -0.00012 2.09810 R21 2.08431 -0.00001 0.00000 -0.00002 -0.00002 2.08428 R22 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 R23 2.98251 -0.00007 0.00000 -0.00008 -0.00008 2.98243 R24 2.08383 0.00000 0.00000 -0.00001 -0.00001 2.08383 R25 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 R26 2.95331 -0.00006 0.00000 -0.00011 -0.00011 2.95321 R27 2.08813 -0.00002 0.00000 -0.00005 -0.00005 2.08808 R28 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 R29 2.98815 0.00006 0.00000 0.00008 0.00008 2.98823 R30 2.07956 0.00000 0.00000 0.00001 0.00001 2.07957 R31 2.08362 -0.00001 0.00000 -0.00004 -0.00004 2.08359 A1 2.12346 -0.00002 0.00000 -0.00090 -0.00090 2.12255 A2 1.95896 0.00016 0.00000 0.00122 0.00122 1.96018 A3 2.03758 -0.00016 0.00000 -0.00175 -0.00176 2.03582 A4 2.11444 -0.00001 0.00000 -0.00026 -0.00028 2.11416 A5 2.16223 0.00003 0.00000 0.00049 0.00049 2.16271 A6 2.00645 -0.00002 0.00000 -0.00032 -0.00033 2.00612 A7 2.08620 0.00011 0.00000 0.00058 0.00054 2.08674 A8 2.13148 -0.00010 0.00000 -0.00072 -0.00074 2.13074 A9 2.06550 -0.00001 0.00000 0.00010 0.00006 2.06556 A10 2.16917 0.00039 0.00000 0.00369 0.00366 2.17283 A11 1.88202 -0.00022 0.00000 0.00040 0.00038 1.88240 A12 2.14741 -0.00011 0.00000 0.00090 0.00087 2.14828 A13 1.89731 -0.00005 0.00000 -0.00102 -0.00102 1.89629 A14 1.91869 0.00003 0.00000 0.00042 0.00042 1.91911 A15 1.96350 0.00004 0.00000 0.00142 0.00142 1.96492 A16 1.84684 0.00000 0.00000 -0.00029 -0.00029 1.84655 A17 1.91745 -0.00002 0.00000 -0.00111 -0.00111 1.91634 A18 1.91635 0.00000 0.00000 0.00045 0.00045 1.91680 A19 1.92422 0.00001 0.00000 -0.00014 -0.00014 1.92408 A20 1.91433 -0.00001 0.00000 -0.00016 -0.00016 1.91417 A21 1.92495 -0.00001 0.00000 0.00081 0.00080 1.92575 A22 1.85620 0.00000 0.00000 -0.00011 -0.00012 1.85608 A23 1.92709 0.00002 0.00000 -0.00011 -0.00011 1.92698 A24 1.91590 -0.00003 0.00000 -0.00033 -0.00032 1.91557 A25 1.92549 -0.00003 0.00000 -0.00006 -0.00006 1.92542 A26 1.91248 -0.00001 0.00000 0.00004 0.00005 1.91252 A27 1.93723 0.00008 0.00000 0.00044 0.00044 1.93767 A28 1.85511 0.00001 0.00000 -0.00009 -0.00009 1.85502 A29 1.91880 0.00000 0.00000 0.00005 0.00006 1.91886 A30 1.91296 -0.00006 0.00000 -0.00041 -0.00041 1.91254 A31 1.97464 0.00002 0.00000 -0.00039 -0.00039 1.97425 A32 1.92033 0.00000 0.00000 -0.00061 -0.00062 1.91972 A33 1.88784 0.00000 0.00000 0.00088 0.00088 1.88872 A34 1.90965 -0.00012 0.00000 -0.00118 -0.00117 1.90848 A35 1.91792 0.00010 0.00000 0.00128 0.00128 1.91920 A36 1.84918 0.00000 0.00000 0.00009 0.00009 1.84927 A37 1.98182 -0.00001 0.00000 -0.00073 -0.00073 1.98109 A38 1.97264 -0.00011 0.00000 0.00005 0.00004 1.97269 A39 1.79123 0.00019 0.00000 0.00152 0.00152 1.79275 A40 1.85845 0.00003 0.00000 -0.00027 -0.00027 1.85818 A41 1.92014 -0.00020 0.00000 -0.00119 -0.00119 1.91895 A42 1.94083 0.00009 0.00000 0.00065 0.00064 1.94148 A43 1.89503 0.00001 0.00000 0.00000 0.00000 1.89503 A44 1.87589 -0.00003 0.00000 -0.00037 -0.00037 1.87552 A45 2.04706 0.00003 0.00000 0.00060 0.00060 2.04767 A46 1.86603 0.00000 0.00000 -0.00013 -0.00013 1.86591 A47 1.88451 0.00003 0.00000 -0.00002 -0.00002 1.88449 A48 1.88777 -0.00004 0.00000 -0.00014 -0.00014 1.88763 A49 1.88625 0.00004 0.00000 -0.00021 -0.00021 1.88604 A50 1.88816 -0.00002 0.00000 -0.00006 -0.00006 1.88810 A51 2.04469 -0.00005 0.00000 0.00038 0.00037 2.04506 A52 1.87113 -0.00001 0.00000 -0.00005 -0.00005 1.87108 A53 1.86936 0.00001 0.00000 -0.00013 -0.00013 1.86923 A54 1.89738 0.00003 0.00000 0.00003 0.00003 1.89741 A55 1.76093 -0.00001 0.00000 0.00002 0.00002 1.76095 A56 1.96954 0.00002 0.00000 -0.00045 -0.00045 1.96909 A57 2.00240 -0.00001 0.00000 0.00047 0.00047 2.00287 A58 1.94399 -0.00005 0.00000 -0.00060 -0.00061 1.94339 A59 1.91683 0.00005 0.00000 0.00055 0.00056 1.91739 A60 1.86982 0.00000 0.00000 0.00000 0.00000 1.86982 D1 2.67006 -0.00016 0.00000 -0.01107 -0.01108 2.65898 D2 -0.89313 -0.00006 0.00000 0.00073 0.00074 -0.89239 D3 -1.07491 -0.00024 0.00000 -0.01399 -0.01400 -1.08890 D4 1.64509 -0.00013 0.00000 -0.00218 -0.00218 1.64291 D5 -0.90716 -0.00006 0.00000 -0.00301 -0.00301 -0.91018 D6 -2.98315 -0.00001 0.00000 -0.00211 -0.00211 -2.98526 D7 1.15168 -0.00001 0.00000 -0.00211 -0.00212 1.14956 D8 1.66303 -0.00009 0.00000 -0.00552 -0.00552 1.65751 D9 -0.41296 -0.00004 0.00000 -0.00462 -0.00462 -0.41758 D10 -2.56131 -0.00004 0.00000 -0.00463 -0.00463 -2.56594 D11 -0.00836 0.00022 0.00000 0.01166 0.01167 0.00331 D12 3.13004 -0.00001 0.00000 -0.00348 -0.00348 3.12656 D13 -3.13681 0.00035 0.00000 0.02056 0.02056 -3.11625 D14 0.00158 0.00012 0.00000 0.00541 0.00541 0.00699 D15 1.84172 -0.00006 0.00000 0.00123 0.00123 1.84295 D16 -2.42741 -0.00006 0.00000 0.00055 0.00055 -2.42686 D17 -0.28594 -0.00002 0.00000 0.00242 0.00242 -0.28352 D18 -1.28747 0.00007 0.00000 0.00963 0.00963 -1.27785 D19 0.72658 0.00006 0.00000 0.00894 0.00894 0.73553 D20 2.86805 0.00011 0.00000 0.01081 0.01081 2.87887 D21 -0.59447 -0.00015 0.00000 -0.00811 -0.00811 -0.60258 D22 3.03041 -0.00027 0.00000 -0.02169 -0.02170 3.00871 D23 2.55020 0.00007 0.00000 0.00647 0.00648 2.55667 D24 -0.10811 -0.00005 0.00000 -0.00711 -0.00711 -0.11522 D25 -0.24448 -0.00012 0.00000 -0.00894 -0.00894 -0.25342 D26 -2.38633 0.00003 0.00000 -0.00669 -0.00669 -2.39302 D27 1.88441 0.00003 0.00000 -0.00695 -0.00695 1.87746 D28 2.89395 -0.00034 0.00000 -0.02391 -0.02391 2.87004 D29 0.75210 -0.00020 0.00000 -0.02166 -0.02166 0.73044 D30 -1.26035 -0.00020 0.00000 -0.02192 -0.02192 -1.28227 D31 1.17664 -0.00001 0.00000 0.00317 0.00317 1.17981 D32 -2.98715 -0.00006 0.00000 0.00228 0.00228 -2.98487 D33 -0.89516 0.00011 0.00000 0.00401 0.00402 -0.89114 D34 -2.38011 0.00024 0.00000 0.01562 0.01561 -2.36450 D35 -0.26071 0.00019 0.00000 0.01473 0.01472 -0.24599 D36 1.83128 0.00036 0.00000 0.01647 0.01646 1.84774 D37 2.92794 -0.00006 0.00000 -0.00593 -0.00593 2.92201 D38 -1.31692 -0.00005 0.00000 -0.00624 -0.00624 -1.32317 D39 0.79525 -0.00010 0.00000 -0.00623 -0.00623 0.78902 D40 0.81175 0.00000 0.00000 -0.00480 -0.00480 0.80695 D41 2.85007 0.00000 0.00000 -0.00512 -0.00512 2.84495 D42 -1.32094 -0.00004 0.00000 -0.00511 -0.00511 -1.32605 D43 -1.21246 0.00001 0.00000 -0.00407 -0.00407 -1.21653 D44 0.82586 0.00001 0.00000 -0.00439 -0.00439 0.82147 D45 2.93804 -0.00003 0.00000 -0.00438 -0.00438 2.93366 D46 3.10308 0.00002 0.00000 0.00221 0.00221 3.10530 D47 1.06645 0.00003 0.00000 0.00233 0.00233 1.06878 D48 -1.04876 0.00006 0.00000 0.00253 0.00254 -1.04622 D49 0.97209 -0.00001 0.00000 0.00192 0.00192 0.97401 D50 -1.06455 0.00000 0.00000 0.00204 0.00204 -1.06251 D51 3.10344 0.00003 0.00000 0.00224 0.00225 3.10568 D52 -1.06886 -0.00001 0.00000 0.00232 0.00232 -1.06654 D53 -3.10550 0.00000 0.00000 0.00244 0.00244 -3.10306 D54 1.06248 0.00003 0.00000 0.00264 0.00265 1.06513 D55 0.76191 0.00006 0.00000 0.00507 0.00507 0.76698 D56 2.90968 -0.00002 0.00000 0.00314 0.00314 2.91282 D57 -1.35004 -0.00003 0.00000 0.00329 0.00329 -1.34675 D58 2.89714 0.00008 0.00000 0.00532 0.00533 2.90247 D59 -1.23827 0.00000 0.00000 0.00339 0.00339 -1.23488 D60 0.78519 -0.00001 0.00000 0.00355 0.00355 0.78874 D61 -1.35301 0.00006 0.00000 0.00501 0.00501 -1.34800 D62 0.79476 -0.00002 0.00000 0.00307 0.00308 0.79784 D63 2.81822 -0.00003 0.00000 0.00323 0.00323 2.82145 D64 -2.27925 0.00000 0.00000 -0.00170 -0.00170 -2.28095 D65 1.99122 0.00001 0.00000 -0.00136 -0.00136 1.98987 D66 -0.13837 0.00007 0.00000 -0.00130 -0.00130 -0.13966 D67 1.88932 0.00000 0.00000 -0.00112 -0.00112 1.88820 D68 -0.12339 0.00001 0.00000 -0.00078 -0.00078 -0.12417 D69 -2.25298 0.00007 0.00000 -0.00072 -0.00072 -2.25370 D70 -0.16531 0.00003 0.00000 -0.00043 -0.00043 -0.16574 D71 -2.17802 0.00004 0.00000 -0.00009 -0.00009 -2.17811 D72 1.97558 0.00010 0.00000 -0.00003 -0.00003 1.97555 D73 -1.40543 -0.00005 0.00000 -0.00271 -0.00271 -1.40814 D74 2.85720 -0.00005 0.00000 -0.00251 -0.00252 2.85469 D75 0.70650 -0.00005 0.00000 -0.00278 -0.00278 0.70372 D76 0.74084 0.00001 0.00000 -0.00230 -0.00230 0.73855 D77 -1.27971 0.00000 0.00000 -0.00211 -0.00211 -1.28181 D78 2.85278 0.00001 0.00000 -0.00237 -0.00237 2.85040 D79 2.75431 0.00001 0.00000 -0.00253 -0.00253 2.75178 D80 0.73376 0.00000 0.00000 -0.00234 -0.00234 0.73142 D81 -1.41694 0.00001 0.00000 -0.00261 -0.00261 -1.41955 D82 -0.18588 -0.00003 0.00000 0.00401 0.00400 -0.18187 D83 1.90848 -0.00003 0.00000 0.00322 0.00322 1.91170 D84 -2.30614 -0.00003 0.00000 0.00321 0.00320 -2.30294 D85 1.93487 -0.00001 0.00000 0.00388 0.00388 1.93876 D86 -2.25395 -0.00002 0.00000 0.00310 0.00310 -2.25086 D87 -0.18539 -0.00001 0.00000 0.00308 0.00308 -0.18231 D88 -2.33186 0.00000 0.00000 0.00378 0.00378 -2.32808 D89 -0.23750 0.00000 0.00000 0.00299 0.00299 -0.23451 D90 1.83106 0.00000 0.00000 0.00298 0.00298 1.83404 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.088669 0.001800 NO RMS Displacement 0.021845 0.001200 NO Predicted change in Energy=-3.168574D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.690507 -0.963749 -0.967338 2 6 0 -1.287698 -0.945365 -0.753271 3 6 0 -0.512737 0.105006 -0.411161 4 6 0 0.881889 0.143171 -0.844582 5 1 0 2.516483 -0.989297 -1.669643 6 1 0 -0.890607 -1.769094 -1.345738 7 6 0 -2.734909 -1.069634 -0.389081 8 1 0 -3.347227 -0.878732 -1.296287 9 1 0 -2.960689 -2.111630 -0.086394 10 6 0 -3.146838 -0.101188 0.729948 11 1 0 -4.247443 -0.060188 0.813932 12 1 0 -2.773948 -0.475357 1.702559 13 6 0 -2.578613 1.297500 0.460326 14 1 0 -2.905890 2.002537 1.245653 15 1 0 -2.984741 1.685403 -0.494067 16 6 0 -1.044995 1.265121 0.391635 17 1 0 -0.675784 2.221383 -0.032982 18 1 0 -0.620951 1.202047 1.415796 19 6 0 1.767235 1.341317 -0.653963 20 1 0 2.368062 1.590539 -1.544696 21 1 0 1.207647 2.253077 -0.389548 22 6 0 2.714129 0.889553 0.525071 23 1 0 2.730700 1.686256 1.287282 24 1 0 3.737973 0.813631 0.117364 25 6 0 2.374507 -0.456831 1.242119 26 1 0 1.568330 -0.262248 1.972301 27 1 0 3.261484 -0.775564 1.813087 28 6 0 1.897677 -1.659211 0.332486 29 1 0 2.663156 -2.447888 0.277318 30 1 0 0.990570 -2.116411 0.761235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.985945 0.000000 3 C 2.511146 1.349402 0.000000 4 C 1.376300 2.429065 1.460922 0.000000 5 H 1.084492 3.913242 3.457955 2.152930 0.000000 6 H 2.730186 1.089600 2.128021 2.655119 3.510165 7 C 4.464291 1.497497 2.513626 3.841823 5.405868 8 H 5.049179 2.130955 3.128183 4.374214 5.876625 9 H 4.871070 2.145647 3.318347 4.519335 5.810828 10 C 5.198529 2.523683 2.878044 4.332378 6.214498 11 H 6.264870 3.464066 3.933976 5.394634 7.265128 12 H 5.224771 2.908772 3.149240 4.498406 6.294803 13 C 5.037544 2.858273 2.539562 3.874317 5.977141 14 H 5.901106 3.912080 3.474599 4.708885 6.844864 15 H 5.394435 3.141350 2.935189 4.177580 6.228922 16 C 3.781222 2.501192 1.507861 2.549488 4.692057 17 H 4.076447 3.304777 2.156074 2.721031 4.814322 18 H 3.963942 3.124225 2.133771 2.913599 4.915834 19 C 2.327535 3.817249 2.604935 1.501908 2.650423 20 H 2.704960 4.519043 3.433761 2.189463 2.587121 21 H 3.303780 4.072968 2.752162 2.182860 3.723531 22 C 2.590331 4.584288 3.450319 2.406270 2.895844 23 H 3.631506 5.218889 3.988099 3.216217 3.993480 24 H 2.920235 5.395317 4.341661 3.087405 2.817088 25 C 2.367809 4.199046 3.374192 2.634810 2.963450 26 H 3.024650 4.006531 3.185374 2.927523 3.832930 27 H 3.199085 5.225905 4.468493 3.683714 3.567929 28 C 1.488667 3.440212 3.078241 2.380314 2.200052 29 H 2.167461 4.350740 4.132502 3.338436 2.437142 30 H 2.192374 2.975833 2.927309 2.774196 3.083498 6 7 8 9 10 6 H 0.000000 7 C 2.192234 0.000000 8 H 2.613461 1.111036 0.000000 9 H 2.447145 1.108311 1.770111 0.000000 10 C 3.490124 1.536163 2.179532 2.177830 0.000000 11 H 4.341991 2.180362 2.435863 2.583552 1.104565 12 H 3.809573 2.174775 3.079682 2.431587 1.106807 13 C 3.938938 2.519770 2.900421 3.473767 1.533592 14 H 5.000188 3.484224 3.867550 4.324780 2.179373 15 H 4.128474 2.768333 2.711040 3.818932 2.171727 16 C 3.499823 2.986035 3.570078 3.911629 2.529625 17 H 4.206351 3.898409 4.282904 4.898842 3.475991 18 H 4.065275 3.589837 4.372370 4.325668 2.923853 19 C 4.149377 5.113916 5.612390 5.882027 5.305106 20 H 4.684618 5.869606 6.230854 6.650436 6.200813 21 H 4.636252 5.155982 5.601543 6.042979 5.075173 22 C 4.854117 5.862260 6.571470 6.448608 5.947645 23 H 5.655625 6.346495 7.084856 6.978742 6.168552 24 H 5.498626 6.760279 7.420416 7.312369 6.972287 25 C 4.368066 5.398376 6.273735 5.741744 5.556442 26 H 4.396173 4.974521 5.935185 5.307584 4.878749 27 H 5.310851 6.394744 7.304377 6.641426 6.534108 28 C 3.256230 4.725369 5.547168 4.897333 5.294577 29 H 3.965388 5.610952 6.408057 5.645617 6.282349 30 H 2.845837 4.037098 4.957997 4.041157 4.602201 11 12 13 14 15 11 H 0.000000 12 H 1.770087 0.000000 13 C 2.180217 2.173551 0.000000 14 H 2.498195 2.523119 1.104955 0.000000 15 H 2.520390 3.088444 1.107373 1.770147 0.000000 16 C 3.491482 2.781558 1.535497 2.176249 2.173412 17 H 4.321988 3.832337 2.172020 2.579957 2.414779 18 H 3.886761 2.744324 2.180475 2.427072 3.077128 19 C 6.347856 5.429166 4.486641 5.087618 4.767100 20 H 7.214772 6.422840 5.345613 5.980833 5.455761 21 H 6.046285 5.260644 3.996395 4.433717 4.231938 22 C 7.031993 5.776543 5.308834 5.774304 5.843726 23 H 7.208925 5.928421 5.387373 5.645610 5.986607 24 H 8.063227 6.824914 6.344368 6.843059 6.806520 25 C 6.647622 5.169036 5.312463 5.825040 6.027026 26 H 5.933452 4.355864 4.681454 5.067141 5.532339 27 H 7.608814 6.043905 6.343050 6.787955 7.098919 28 C 6.367980 5.010259 5.366158 6.108726 5.975587 29 H 7.331129 5.956870 6.444965 7.194320 7.041156 30 H 5.627398 4.213164 4.948172 5.690588 5.642045 16 17 18 19 20 16 C 0.000000 17 H 1.109529 0.000000 18 H 1.110269 1.772290 0.000000 19 C 3.001286 2.669920 3.163342 0.000000 20 H 3.937542 3.456623 4.224884 1.102956 0.000000 21 H 2.580834 1.917148 2.776276 1.101980 1.766320 22 C 3.780194 3.684657 3.466094 1.578232 2.212482 23 H 3.903256 3.692369 3.388885 2.194465 2.856705 24 H 4.812053 4.635258 4.564758 2.181102 2.289691 25 C 3.921917 4.254760 3.428529 2.682767 3.458049 26 H 3.414795 3.902003 2.691990 3.083544 4.054832 27 H 4.972995 5.281263 4.375168 3.577750 4.203731 28 C 4.149040 4.670683 3.962808 3.161212 3.782321 29 H 5.248799 5.748644 5.040191 4.003503 4.440238 30 H 3.964201 4.714231 3.746681 3.816002 4.577803 21 22 23 24 25 21 H 0.000000 22 C 2.228275 0.000000 23 H 2.335109 1.102713 0.000000 24 H 2.954913 1.104647 1.773353 0.000000 25 C 3.371572 1.562770 2.172955 2.176738 0.000000 26 H 3.469191 2.175771 2.370026 3.050518 1.104966 27 H 4.271125 2.175132 2.572695 2.372353 1.101964 28 C 4.037756 2.683259 3.577389 3.089970 1.581302 29 H 4.966114 3.347013 4.256259 3.437779 2.231248 30 H 4.523698 3.473075 4.214861 4.067916 2.213761 26 27 28 29 30 26 H 0.000000 27 H 1.776405 0.000000 28 C 2.179213 2.198404 0.000000 29 H 2.974665 2.348031 1.100461 0.000000 30 H 2.288757 2.839246 1.102588 1.772455 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719432 1.093732 -0.804701 2 6 0 1.258607 1.112922 -0.588405 3 6 0 0.511671 -0.002104 -0.448085 4 6 0 -0.882227 0.004344 -0.885462 5 1 0 -2.546973 1.226968 -1.492848 6 1 0 0.839330 2.021209 -1.020202 7 6 0 2.702726 1.205185 -0.203045 8 1 0 3.318254 1.200544 -1.127980 9 1 0 2.901967 2.179032 0.287137 10 6 0 3.141469 0.058068 0.719682 11 1 0 4.242905 0.030652 0.798105 12 1 0 2.760655 0.236893 1.743413 13 6 0 2.609187 -1.281154 0.195215 14 1 0 2.955926 -2.110154 0.838221 15 1 0 3.023614 -1.475972 -0.813036 16 6 0 1.075131 -1.276177 0.128886 17 1 0 0.730083 -2.147014 -0.465790 18 1 0 0.651321 -1.413832 1.145810 19 6 0 -1.735939 -1.230806 -0.921610 20 1 0 -2.331611 -1.327027 -1.844880 21 1 0 -1.152493 -2.160957 -0.827960 22 6 0 -2.692225 -1.028559 0.317515 23 1 0 -2.686885 -1.952221 0.919840 24 1 0 -3.718376 -0.905206 -0.072413 25 6 0 -2.386363 0.170944 1.271398 26 1 0 -1.574192 -0.134021 1.955740 27 1 0 -3.280332 0.356066 1.888547 28 6 0 -1.942348 1.532216 0.600351 29 1 0 -2.728078 2.297576 0.689045 30 1 0 -1.046660 1.925795 1.108818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7889760 0.6174104 0.5505725 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.7383769388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_Extension_Products_From_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001776 0.001496 -0.000636 Ang= -0.28 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) = 0.669971030365E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0015 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 -0.000115572 0.000146534 0.000308585 2 6 -0.000005933 0.000165683 -0.000098980 3 6 0.000242601 0.000151928 -0.000495800 4 6 -0.000413421 -0.000306610 0.000226927 5 1 0.000087820 0.000087411 -0.000038990 6 1 0.000054991 -0.000096185 0.000162104 7 6 0.000108637 0.000005188 0.000156385 8 1 0.000020209 -0.000030444 -0.000077476 9 1 0.000023651 0.000034257 0.000053483 10 6 0.000020252 -0.000001158 -0.000064963 11 1 -0.000004256 0.000009036 -0.000029744 12 1 -0.000011402 -0.000003505 0.000015067 13 6 -0.000021426 -0.000014793 -0.000035448 14 1 -0.000002118 0.000002304 0.000005524 15 1 -0.000000580 -0.000009230 -0.000016309 16 6 0.000047295 -0.000141675 0.000291855 17 1 0.000114242 0.000133477 0.000083418 18 1 -0.000086350 -0.000069940 -0.000059818 19 6 0.000197179 -0.000252973 -0.000053791 20 1 -0.000004757 0.000049272 -0.000072138 21 1 -0.000089932 -0.000020096 0.000098579 22 6 -0.000050777 0.000015745 -0.000080940 23 1 -0.000009567 0.000009057 0.000000657 24 1 0.000019755 0.000002611 -0.000002114 25 6 -0.000103914 0.000065388 -0.000087644 26 1 0.000003419 0.000003380 0.000002382 27 1 0.000008478 -0.000004271 -0.000024389 28 6 0.000003430 0.000045326 -0.000135309 29 1 -0.000003058 -0.000050752 0.000009527 30 1 -0.000028898 0.000075036 -0.000040638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495800 RMS 0.000119300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513502 RMS 0.000070620 Search for a local minimum. Step number 2 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.49D-05 DEPred=-3.17D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 7.10D-02 DXNew= 5.0454D-01 2.1297D-01 Trust test= 1.10D+00 RLast= 7.10D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00323 0.00374 0.00523 0.00573 0.01112 Eigenvalues --- 0.01276 0.01446 0.01605 0.01723 0.01823 Eigenvalues --- 0.02464 0.02658 0.02880 0.03152 0.03625 Eigenvalues --- 0.04093 0.04188 0.04721 0.04866 0.04973 Eigenvalues --- 0.05230 0.05238 0.05345 0.05733 0.05912 Eigenvalues --- 0.06069 0.06771 0.07264 0.07422 0.07512 Eigenvalues --- 0.07923 0.07947 0.07976 0.08060 0.08984 Eigenvalues --- 0.09020 0.09480 0.09506 0.09580 0.10946 Eigenvalues --- 0.11817 0.12196 0.12528 0.13635 0.15997 Eigenvalues --- 0.16495 0.18686 0.19126 0.19505 0.22171 Eigenvalues --- 0.22626 0.23214 0.24560 0.24791 0.25161 Eigenvalues --- 0.26011 0.28023 0.28108 0.28287 0.31040 Eigenvalues --- 0.31294 0.32139 0.32492 0.32562 0.32640 Eigenvalues --- 0.32777 0.32823 0.32881 0.32941 0.33136 Eigenvalues --- 0.33138 0.33174 0.33179 0.33367 0.33384 Eigenvalues --- 0.33396 0.33466 0.33471 0.33634 0.34859 Eigenvalues --- 0.35467 0.37981 0.46139 0.53283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.90685654D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12629 -0.12629 Iteration 1 RMS(Cart)= 0.01072635 RMS(Int)= 0.00004677 Iteration 2 RMS(Cart)= 0.00006984 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60083 -0.00027 0.00003 -0.00066 -0.00063 2.60020 R2 2.04939 0.00009 0.00000 0.00028 0.00028 2.04968 R3 2.81317 -0.00023 -0.00001 -0.00092 -0.00093 2.81224 R4 2.55000 -0.00018 0.00001 -0.00039 -0.00038 2.54962 R5 2.05905 0.00000 0.00000 0.00001 0.00001 2.05906 R6 2.82986 -0.00014 0.00006 -0.00011 -0.00005 2.82981 R7 2.76074 -0.00051 0.00009 -0.00142 -0.00133 2.75941 R8 2.84944 0.00009 -0.00002 -0.00012 -0.00014 2.84930 R9 2.83819 -0.00012 0.00002 -0.00041 -0.00039 2.83780 R10 2.09955 0.00005 0.00000 0.00016 0.00016 2.09971 R11 2.09440 -0.00002 0.00000 -0.00008 -0.00008 2.09432 R12 2.90293 -0.00009 0.00001 0.00008 0.00009 2.90302 R13 2.08733 0.00000 -0.00001 -0.00001 -0.00001 2.08731 R14 2.09156 0.00001 -0.00002 0.00001 -0.00001 2.09155 R15 2.89807 -0.00004 -0.00001 -0.00004 -0.00005 2.89802 R16 2.08806 0.00001 -0.00001 0.00001 0.00001 2.08807 R17 2.09263 0.00001 -0.00001 0.00002 0.00001 2.09264 R18 2.90167 0.00003 -0.00002 -0.00025 -0.00028 2.90139 R19 2.09671 0.00012 -0.00003 0.00038 0.00035 2.09706 R20 2.09810 -0.00008 -0.00002 -0.00032 -0.00033 2.09777 R21 2.08428 0.00007 0.00000 0.00022 0.00022 2.08450 R22 2.08244 0.00005 0.00000 0.00018 0.00018 2.08262 R23 2.98243 -0.00019 -0.00001 -0.00070 -0.00071 2.98172 R24 2.08383 0.00001 0.00000 0.00002 0.00002 2.08385 R25 2.08748 0.00002 0.00000 0.00006 0.00006 2.08754 R26 2.95321 -0.00008 -0.00001 -0.00021 -0.00022 2.95299 R27 2.08808 0.00000 -0.00001 -0.00001 -0.00002 2.08807 R28 2.08241 0.00000 0.00000 -0.00002 -0.00002 2.08239 R29 2.98823 -0.00006 0.00001 -0.00023 -0.00022 2.98801 R30 2.07957 0.00003 0.00000 0.00012 0.00012 2.07969 R31 2.08359 -0.00002 0.00000 -0.00009 -0.00009 2.08350 A1 2.12255 -0.00004 -0.00011 -0.00045 -0.00056 2.12200 A2 1.96018 0.00000 0.00015 -0.00033 -0.00018 1.96000 A3 2.03582 0.00006 -0.00022 0.00012 -0.00010 2.03572 A4 2.11416 0.00000 -0.00003 -0.00021 -0.00023 2.11393 A5 2.16271 0.00000 0.00006 0.00048 0.00052 2.16323 A6 2.00612 0.00000 -0.00004 -0.00022 -0.00025 2.00587 A7 2.08674 -0.00019 0.00007 -0.00040 -0.00033 2.08641 A8 2.13074 0.00006 -0.00009 -0.00043 -0.00056 2.13018 A9 2.06556 0.00013 0.00001 0.00091 0.00093 2.06649 A10 2.17283 0.00003 0.00046 0.00124 0.00169 2.17452 A11 1.88240 -0.00004 0.00005 -0.00034 -0.00030 1.88211 A12 2.14828 0.00003 0.00011 0.00053 0.00063 2.14891 A13 1.89629 -0.00008 -0.00013 -0.00129 -0.00142 1.89487 A14 1.91911 0.00003 0.00005 0.00001 0.00007 1.91918 A15 1.96492 0.00003 0.00018 0.00181 0.00197 1.96688 A16 1.84655 0.00001 -0.00004 -0.00008 -0.00012 1.84643 A17 1.91634 0.00006 -0.00014 -0.00008 -0.00021 1.91612 A18 1.91680 -0.00005 0.00006 -0.00049 -0.00043 1.91636 A19 1.92408 -0.00001 -0.00002 -0.00032 -0.00033 1.92375 A20 1.91417 -0.00002 -0.00002 -0.00032 -0.00033 1.91384 A21 1.92575 0.00006 0.00010 0.00139 0.00147 1.92722 A22 1.85608 0.00001 -0.00001 -0.00017 -0.00018 1.85590 A23 1.92698 0.00000 -0.00001 -0.00009 -0.00010 1.92688 A24 1.91557 -0.00004 -0.00004 -0.00056 -0.00060 1.91498 A25 1.92542 -0.00002 -0.00001 -0.00036 -0.00036 1.92507 A26 1.91252 0.00004 0.00001 0.00058 0.00060 1.91312 A27 1.93767 -0.00004 0.00006 -0.00061 -0.00058 1.93709 A28 1.85502 0.00000 -0.00001 0.00021 0.00019 1.85521 A29 1.91886 0.00003 0.00001 0.00003 0.00005 1.91891 A30 1.91254 -0.00001 -0.00005 0.00019 0.00014 1.91268 A31 1.97425 -0.00008 -0.00005 -0.00155 -0.00163 1.97262 A32 1.91972 0.00005 -0.00008 0.00091 0.00084 1.92056 A33 1.88872 0.00002 0.00011 0.00007 0.00019 1.88891 A34 1.90848 0.00002 -0.00015 0.00064 0.00050 1.90898 A35 1.91920 0.00003 0.00016 0.00008 0.00025 1.91945 A36 1.84927 -0.00003 0.00001 -0.00006 -0.00006 1.84922 A37 1.98109 0.00000 -0.00009 0.00033 0.00023 1.98132 A38 1.97269 -0.00006 0.00001 -0.00109 -0.00108 1.97160 A39 1.79275 0.00004 0.00019 0.00030 0.00049 1.79324 A40 1.85818 0.00003 -0.00003 0.00037 0.00033 1.85851 A41 1.91895 0.00004 -0.00015 0.00060 0.00045 1.91941 A42 1.94148 -0.00005 0.00008 -0.00050 -0.00042 1.94106 A43 1.89503 0.00002 0.00000 -0.00020 -0.00020 1.89483 A44 1.87552 0.00003 -0.00005 0.00030 0.00026 1.87578 A45 2.04767 -0.00010 0.00008 -0.00040 -0.00032 2.04735 A46 1.86591 -0.00001 -0.00002 0.00008 0.00006 1.86597 A47 1.88449 0.00002 0.00000 -0.00012 -0.00013 1.88436 A48 1.88763 0.00004 -0.00002 0.00038 0.00036 1.88799 A49 1.88604 0.00000 -0.00003 0.00007 0.00004 1.88608 A50 1.88810 -0.00001 -0.00001 -0.00014 -0.00015 1.88795 A51 2.04506 0.00001 0.00005 -0.00003 0.00001 2.04507 A52 1.87108 0.00001 -0.00001 0.00015 0.00014 1.87122 A53 1.86923 0.00000 -0.00002 0.00022 0.00020 1.86944 A54 1.89741 -0.00001 0.00000 -0.00023 -0.00023 1.89718 A55 1.76095 -0.00005 0.00000 -0.00096 -0.00096 1.75999 A56 1.96909 0.00005 -0.00006 0.00054 0.00048 1.96957 A57 2.00287 -0.00005 0.00006 -0.00056 -0.00050 2.00237 A58 1.94339 0.00000 -0.00008 0.00030 0.00022 1.94361 A59 1.91739 0.00004 0.00007 0.00023 0.00030 1.91769 A60 1.86982 0.00000 0.00000 0.00041 0.00041 1.87023 D1 2.65898 0.00001 -0.00140 -0.00123 -0.00263 2.65635 D2 -0.89239 0.00005 0.00009 0.00231 0.00241 -0.88999 D3 -1.08890 0.00006 -0.00177 -0.00226 -0.00403 -1.09293 D4 1.64291 0.00010 -0.00028 0.00128 0.00101 1.64391 D5 -0.91018 -0.00005 -0.00038 -0.00322 -0.00361 -0.91378 D6 -2.98526 -0.00004 -0.00027 -0.00326 -0.00353 -2.98879 D7 1.14956 -0.00005 -0.00027 -0.00381 -0.00407 1.14549 D8 1.65751 -0.00003 -0.00070 -0.00440 -0.00510 1.65241 D9 -0.41758 -0.00003 -0.00058 -0.00444 -0.00502 -0.42260 D10 -2.56594 -0.00004 -0.00058 -0.00498 -0.00557 -2.57151 D11 0.00331 0.00007 0.00147 0.00561 0.00709 0.01039 D12 3.12656 0.00018 -0.00044 0.01043 0.00999 3.13655 D13 -3.11625 -0.00002 0.00260 0.00251 0.00511 -3.11115 D14 0.00699 0.00009 0.00068 0.00733 0.00801 0.01501 D15 1.84295 0.00007 0.00016 0.00554 0.00569 1.84864 D16 -2.42686 0.00006 0.00007 0.00472 0.00479 -2.42207 D17 -0.28352 0.00003 0.00031 0.00536 0.00567 -0.27786 D18 -1.27785 -0.00002 0.00122 0.00261 0.00383 -1.27402 D19 0.73553 -0.00003 0.00113 0.00179 0.00292 0.73845 D20 2.87887 -0.00006 0.00137 0.00243 0.00380 2.88267 D21 -0.60258 0.00004 -0.00102 0.00011 -0.00091 -0.60349 D22 3.00871 0.00000 -0.00274 -0.00380 -0.00654 3.00217 D23 2.55667 -0.00006 0.00082 -0.00452 -0.00370 2.55297 D24 -0.11522 -0.00010 -0.00090 -0.00842 -0.00932 -0.12455 D25 -0.25342 -0.00013 -0.00113 -0.01496 -0.01609 -0.26951 D26 -2.39302 -0.00013 -0.00084 -0.01537 -0.01621 -2.40923 D27 1.87746 -0.00014 -0.00088 -0.01582 -0.01670 1.86075 D28 2.87004 -0.00003 -0.00302 -0.01021 -0.01323 2.85681 D29 0.73044 -0.00003 -0.00273 -0.01062 -0.01335 0.71710 D30 -1.28227 -0.00004 -0.00277 -0.01107 -0.01384 -1.29611 D31 1.17981 0.00002 0.00040 0.00350 0.00390 1.18371 D32 -2.98487 0.00001 0.00029 0.00340 0.00369 -2.98118 D33 -0.89114 -0.00005 0.00051 0.00243 0.00294 -0.88820 D34 -2.36450 0.00006 0.00197 0.00719 0.00916 -2.35534 D35 -0.24599 0.00005 0.00186 0.00709 0.00894 -0.23705 D36 1.84774 -0.00001 0.00208 0.00612 0.00820 1.85593 D37 2.92201 -0.00003 -0.00075 -0.00870 -0.00945 2.91257 D38 -1.32317 -0.00004 -0.00079 -0.00927 -0.01006 -1.33323 D39 0.78902 -0.00006 -0.00079 -0.00929 -0.01008 0.77894 D40 0.80695 0.00001 -0.00061 -0.00821 -0.00881 0.79814 D41 2.84495 0.00000 -0.00065 -0.00879 -0.00943 2.83553 D42 -1.32605 -0.00002 -0.00064 -0.00880 -0.00945 -1.33549 D43 -1.21653 -0.00001 -0.00051 -0.00778 -0.00829 -1.22482 D44 0.82147 -0.00002 -0.00055 -0.00835 -0.00891 0.81257 D45 2.93366 -0.00004 -0.00055 -0.00837 -0.00893 2.92473 D46 3.10530 0.00003 0.00028 0.00231 0.00259 3.10789 D47 1.06878 0.00002 0.00029 0.00192 0.00221 1.07099 D48 -1.04622 0.00003 0.00032 0.00169 0.00202 -1.04420 D49 0.97401 0.00001 0.00024 0.00185 0.00209 0.97610 D50 -1.06251 0.00000 0.00026 0.00146 0.00171 -1.06079 D51 3.10568 0.00001 0.00028 0.00123 0.00152 3.10720 D52 -1.06654 0.00001 0.00029 0.00244 0.00273 -1.06381 D53 -3.10306 0.00000 0.00031 0.00205 0.00235 -3.10070 D54 1.06513 0.00002 0.00033 0.00182 0.00216 1.06729 D55 0.76698 0.00003 0.00064 0.01006 0.01069 0.77768 D56 2.91282 0.00005 0.00040 0.01062 0.01101 2.92383 D57 -1.34675 0.00005 0.00042 0.01096 0.01137 -1.33538 D58 2.90247 0.00000 0.00067 0.00921 0.00988 2.91235 D59 -1.23488 0.00002 0.00043 0.00978 0.01020 -1.22468 D60 0.78874 0.00002 0.00045 0.01011 0.01056 0.79930 D61 -1.34800 0.00001 0.00063 0.00960 0.01023 -1.33777 D62 0.79784 0.00003 0.00039 0.01016 0.01055 0.80838 D63 2.82145 0.00003 0.00041 0.01050 0.01091 2.83236 D64 -2.28095 0.00004 -0.00021 -0.00209 -0.00231 -2.28326 D65 1.98987 0.00003 -0.00017 -0.00224 -0.00241 1.98745 D66 -0.13966 0.00001 -0.00016 -0.00271 -0.00288 -0.14254 D67 1.88820 0.00000 -0.00014 -0.00293 -0.00307 1.88512 D68 -0.12417 -0.00001 -0.00010 -0.00308 -0.00318 -0.12735 D69 -2.25370 -0.00003 -0.00009 -0.00355 -0.00364 -2.25734 D70 -0.16574 -0.00003 -0.00005 -0.00346 -0.00351 -0.16925 D71 -2.17811 -0.00004 -0.00001 -0.00361 -0.00362 -2.18172 D72 1.97555 -0.00005 0.00000 -0.00408 -0.00408 1.97147 D73 -1.40814 0.00001 -0.00034 0.00061 0.00027 -1.40787 D74 2.85469 0.00000 -0.00032 0.00048 0.00016 2.85485 D75 0.70372 0.00002 -0.00035 0.00093 0.00058 0.70430 D76 0.73855 -0.00002 -0.00029 -0.00004 -0.00033 0.73821 D77 -1.28181 -0.00002 -0.00027 -0.00017 -0.00044 -1.28225 D78 2.85040 0.00000 -0.00030 0.00028 -0.00002 2.85038 D79 2.75178 0.00000 -0.00032 0.00018 -0.00014 2.75164 D80 0.73142 0.00000 -0.00030 0.00005 -0.00025 0.73118 D81 -1.41955 0.00001 -0.00033 0.00050 0.00017 -1.41938 D82 -0.18187 -0.00005 0.00051 0.00184 0.00235 -0.17953 D83 1.91170 -0.00001 0.00041 0.00207 0.00247 1.91417 D84 -2.30294 0.00002 0.00040 0.00291 0.00331 -2.29963 D85 1.93876 -0.00003 0.00049 0.00208 0.00257 1.94133 D86 -2.25086 0.00000 0.00039 0.00231 0.00270 -2.24816 D87 -0.18231 0.00003 0.00039 0.00315 0.00353 -0.17878 D88 -2.32808 -0.00003 0.00048 0.00225 0.00273 -2.32536 D89 -0.23451 0.00001 0.00038 0.00247 0.00285 -0.23166 D90 1.83404 0.00004 0.00038 0.00331 0.00369 1.83773 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.050716 0.001800 NO RMS Displacement 0.010719 0.001200 NO Predicted change in Energy=-1.106905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.689538 -0.964042 -0.964184 2 6 0 -1.289283 -0.946925 -0.749207 3 6 0 -0.514241 0.102347 -0.404708 4 6 0 0.879500 0.141102 -0.838552 5 1 0 2.513571 -0.987156 -1.669083 6 1 0 -0.890464 -1.772161 -1.338419 7 6 0 -2.737973 -1.069773 -0.390567 8 1 0 -3.345180 -0.884101 -1.302384 9 1 0 -2.964874 -2.110286 -0.083800 10 6 0 -3.157982 -0.096204 0.721056 11 1 0 -4.259287 -0.049660 0.791831 12 1 0 -2.798739 -0.470235 1.698836 13 6 0 -2.579794 1.299383 0.456735 14 1 0 -2.911451 2.006105 1.238707 15 1 0 -2.973648 1.689459 -0.501914 16 6 0 -1.045889 1.258241 0.404413 17 1 0 -0.665669 2.216543 -0.006144 18 1 0 -0.633295 1.181532 1.432123 19 6 0 1.763583 1.340739 -0.653161 20 1 0 2.356993 1.592812 -1.548198 21 1 0 1.203018 2.250389 -0.383214 22 6 0 2.719904 0.890661 0.518382 23 1 0 2.741858 1.688113 1.279690 24 1 0 3.740634 0.814910 0.102821 25 6 0 2.386086 -0.454949 1.239344 26 1 0 1.585548 -0.259805 1.975542 27 1 0 3.277613 -0.772881 1.803617 28 6 0 1.902894 -1.658381 0.334673 29 1 0 2.667078 -2.448186 0.276538 30 1 0 0.997226 -2.113438 0.768590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.986618 0.000000 3 C 2.511342 1.349200 0.000000 4 C 1.375968 2.428046 1.460218 0.000000 5 H 1.084641 3.912735 3.457355 2.152426 0.000000 6 H 2.729380 1.089607 2.127707 2.653905 3.508992 7 C 4.465767 1.497470 2.513772 3.840966 5.405566 8 H 5.046697 2.129944 3.129396 4.371968 5.871120 9 H 4.873654 2.145642 3.317277 4.518585 5.812736 10 C 5.204961 2.525358 2.880301 4.334737 6.218767 11 H 6.269625 3.464217 3.934486 5.394596 7.266815 12 H 5.242151 2.915236 3.157796 4.510156 6.311159 13 C 5.036795 2.857554 2.538010 3.871189 5.974089 14 H 5.902847 3.911983 3.474439 4.707924 6.844393 15 H 5.385170 3.138273 2.928661 4.166231 6.215796 16 C 3.780762 2.500567 1.507786 2.549526 4.691582 17 H 4.071973 3.308862 2.156759 2.718070 4.810054 18 H 3.967535 3.117507 2.133720 2.920104 4.921733 19 C 2.326850 3.816100 2.604578 1.501699 2.648334 20 H 2.706302 4.514862 3.431186 2.189530 2.587540 21 H 3.302543 4.070421 2.750186 2.181991 3.721922 22 C 2.588355 4.588800 3.454450 2.406282 2.890290 23 H 3.629913 5.225892 3.994249 3.216919 3.988037 24 H 2.917219 5.397229 4.343880 3.086469 2.809407 25 C 2.366409 4.207697 3.380145 2.634906 2.959467 26 H 3.024691 4.020081 3.194661 2.928883 3.830608 27 H 3.196756 5.234859 4.474470 3.683391 3.562208 28 C 1.488173 3.445426 3.080485 2.379481 2.199661 29 H 2.167409 4.354163 4.134018 3.338154 2.437953 30 H 2.191555 2.982044 2.927603 2.771230 3.083839 6 7 8 9 10 6 H 0.000000 7 C 2.192045 0.000000 8 H 2.610667 1.111119 0.000000 9 H 2.447770 1.108267 1.770059 0.000000 10 C 3.491691 1.536213 2.179480 2.177524 0.000000 11 H 4.342113 2.180159 2.432616 2.586197 1.104558 12 H 3.815946 2.174567 3.078506 2.427995 1.106801 13 C 3.938375 2.521080 2.906530 3.473659 1.533568 14 H 5.000126 3.485061 3.872796 4.323951 2.179092 15 H 4.125797 2.771516 2.720661 3.822690 2.172147 16 C 3.499279 2.985765 3.576244 3.907407 2.528976 17 H 4.211324 3.904113 4.298140 4.900390 3.476959 18 H 4.057874 3.580537 4.370205 4.309333 2.917579 19 C 4.147732 5.113075 5.609889 5.881501 5.308020 20 H 4.681134 5.864140 6.221759 6.646778 6.198163 21 H 4.634219 5.153148 5.599643 6.039574 5.073877 22 C 4.855212 5.870086 6.576489 6.456393 5.963599 23 H 5.658776 6.358006 7.094746 6.989544 6.189020 24 H 5.497015 6.765191 7.420916 7.318158 6.985932 25 C 4.372149 5.412079 6.284263 5.755313 5.579786 26 H 4.404565 4.994733 5.953707 5.326492 4.909336 27 H 5.314491 6.410138 7.315805 6.657300 6.560999 28 C 3.258072 4.733929 5.551734 4.906578 5.310570 29 H 3.964997 5.617796 6.409883 5.653575 6.297677 30 H 2.849444 4.047789 4.965551 4.052754 4.619226 11 12 13 14 15 11 H 0.000000 12 H 1.769955 0.000000 13 C 2.180115 2.173085 0.000000 14 H 2.498505 2.521246 1.104958 0.000000 15 H 2.520154 3.088392 1.107378 1.770281 0.000000 16 C 3.490934 2.781302 1.535349 2.176160 2.173391 17 H 4.322792 3.830890 2.172399 2.576330 2.418754 18 H 3.882477 2.736534 2.180397 2.430499 3.078269 19 C 6.347926 5.443004 4.483136 5.087025 4.752456 20 H 7.207538 6.432803 5.336452 5.974458 5.433210 21 H 6.042162 5.267901 3.989937 4.429352 4.215835 22 C 7.047558 5.805250 5.315793 5.785779 5.839145 23 H 7.230068 5.960903 5.398921 5.662394 5.986745 24 H 8.075949 6.852902 6.348842 6.852695 6.797950 25 C 6.672744 5.205168 5.324484 5.841292 6.029694 26 H 5.967196 4.398048 4.699779 5.089232 5.542895 27 H 7.638823 6.084787 6.357484 6.807820 7.103299 28 C 6.385096 5.037657 5.371942 6.117488 5.973991 29 H 7.347992 5.984177 6.450304 7.203226 7.038741 30 H 5.647181 4.239673 4.953754 5.698193 5.643053 16 17 18 19 20 16 C 0.000000 17 H 1.109715 0.000000 18 H 1.110093 1.772261 0.000000 19 C 3.003065 2.662129 3.181003 0.000000 20 H 3.937541 3.450138 4.241849 1.103071 0.000000 21 H 2.581142 1.906651 2.794629 1.102074 1.766706 22 C 3.785406 3.673580 3.487617 1.577857 2.212571 23 H 3.911256 3.680197 3.416360 2.193993 2.855547 24 H 4.816462 4.625144 4.586144 2.180994 2.290297 25 C 3.925631 4.242796 3.439752 2.682085 3.458982 26 H 3.420142 3.889391 2.701115 3.082778 4.055128 27 H 4.977540 5.268906 4.387817 3.577071 4.204606 28 C 4.148116 4.661406 3.962544 3.160687 3.784397 29 H 5.247864 5.739931 5.040108 4.004572 4.444713 30 H 3.959187 4.702571 3.735734 3.813137 4.577418 21 22 23 24 25 21 H 0.000000 22 C 2.227707 0.000000 23 H 2.334402 1.102724 0.000000 24 H 2.955728 1.104681 1.773431 0.000000 25 C 3.369154 1.562654 2.172766 2.176931 0.000000 26 H 3.465708 2.175696 2.369735 3.050655 1.104957 27 H 4.269232 2.174912 2.572552 2.372378 1.101956 28 C 4.035303 2.683071 3.577140 3.090018 1.581187 29 H 4.965415 3.348011 4.256861 3.439548 2.231355 30 H 4.517963 3.472008 4.213876 4.067525 2.213849 26 27 28 29 30 26 H 0.000000 27 H 1.776482 0.000000 28 C 2.179260 2.198126 0.000000 29 H 2.974110 2.347631 1.100522 0.000000 30 H 2.288846 2.840518 1.102540 1.772731 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718231 1.094071 -0.802260 2 6 0 1.260249 1.114357 -0.582863 3 6 0 0.513198 -0.000230 -0.441606 4 6 0 -0.879514 0.006075 -0.880411 5 1 0 -2.543328 1.226077 -1.493806 6 1 0 0.839422 2.023880 -1.010548 7 6 0 2.705618 1.206011 -0.202177 8 1 0 3.316501 1.208207 -1.130295 9 1 0 2.905628 2.177193 0.292856 10 6 0 3.152045 0.054544 0.711483 11 1 0 4.254264 0.024151 0.776595 12 1 0 2.784200 0.231567 1.740250 13 6 0 2.610174 -1.282381 0.191064 14 1 0 2.960973 -2.112924 0.829868 15 1 0 3.013057 -1.477815 -0.821743 16 6 0 1.075663 -1.271883 0.141444 17 1 0 0.720133 -2.147038 -0.440939 18 1 0 0.662291 -1.397563 1.164007 19 6 0 -1.731813 -1.229565 -0.923772 20 1 0 -2.319389 -1.326711 -1.852257 21 1 0 -1.147431 -2.158692 -0.824846 22 6 0 -2.698313 -1.029151 0.307222 23 1 0 -2.698660 -1.954126 0.907572 24 1 0 -3.721109 -0.904114 -0.090992 25 6 0 -2.398944 0.167777 1.266194 26 1 0 -1.592814 -0.139628 1.956547 27 1 0 -3.297865 0.352546 1.876201 28 6 0 -1.948255 1.530037 0.601906 29 1 0 -2.732838 2.296939 0.688156 30 1 0 -1.054307 1.920070 1.116032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7942737 0.6158942 0.5490906 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6578458739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_Extension_Products_From_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000628 0.000371 -0.000059 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669817227576E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0015 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 -0.000002262 -0.000082060 0.000008357 2 6 -0.000151145 -0.000109334 0.000077056 3 6 0.000153370 0.000136214 -0.000040869 4 6 -0.000345147 -0.000027703 -0.000178160 5 1 0.000086490 0.000052946 -0.000037487 6 1 -0.000008950 -0.000030993 -0.000034563 7 6 0.000042732 0.000084249 0.000048354 8 1 -0.000021715 -0.000020977 -0.000058191 9 1 0.000030910 -0.000000525 0.000059737 10 6 0.000101104 -0.000067340 -0.000035394 11 1 -0.000019742 0.000012154 -0.000034130 12 1 -0.000009048 -0.000022925 0.000040321 13 6 -0.000077052 0.000016750 -0.000019533 14 1 -0.000017272 0.000028059 -0.000002404 15 1 0.000000360 -0.000039996 -0.000006643 16 6 -0.000009666 0.000064468 -0.000008456 17 1 0.000082219 0.000085241 0.000120814 18 1 -0.000026549 -0.000083438 -0.000017868 19 6 0.000284784 -0.000032910 -0.000136108 20 1 -0.000029086 0.000043875 -0.000009633 21 1 -0.000114661 0.000046214 0.000078923 22 6 0.000006691 0.000100294 0.000024284 23 1 0.000029639 0.000021885 0.000020301 24 1 0.000009937 -0.000009286 0.000017771 25 6 -0.000037294 0.000034234 0.000084812 26 1 0.000005358 -0.000002518 0.000000402 27 1 0.000016040 -0.000002286 0.000011665 28 6 0.000088202 -0.000180881 -0.000025132 29 1 -0.000031606 -0.000038733 0.000039501 30 1 -0.000036644 0.000025320 0.000012275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345147 RMS 0.000077653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154638 RMS 0.000040446 Search for a local minimum. Step number 3 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.54D-05 DEPred=-1.11D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 6.57D-02 DXNew= 5.0454D-01 1.9695D-01 Trust test= 1.39D+00 RLast= 6.57D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00186 0.00323 0.00525 0.00577 0.01111 Eigenvalues --- 0.01275 0.01474 0.01714 0.01766 0.01875 Eigenvalues --- 0.02499 0.02664 0.02968 0.03132 0.03645 Eigenvalues --- 0.04169 0.04230 0.04721 0.04868 0.04973 Eigenvalues --- 0.05232 0.05316 0.05358 0.05727 0.05914 Eigenvalues --- 0.06065 0.06777 0.07264 0.07435 0.07508 Eigenvalues --- 0.07919 0.07961 0.07974 0.08057 0.08983 Eigenvalues --- 0.09024 0.09493 0.09501 0.09546 0.10944 Eigenvalues --- 0.11786 0.12198 0.12529 0.13608 0.16003 Eigenvalues --- 0.16510 0.18683 0.19117 0.19514 0.22171 Eigenvalues --- 0.22641 0.23197 0.24654 0.24952 0.25142 Eigenvalues --- 0.26015 0.28049 0.28097 0.28281 0.31025 Eigenvalues --- 0.31714 0.32132 0.32491 0.32555 0.32664 Eigenvalues --- 0.32777 0.32873 0.32937 0.33123 0.33137 Eigenvalues --- 0.33160 0.33176 0.33206 0.33368 0.33387 Eigenvalues --- 0.33410 0.33466 0.33620 0.33737 0.34873 Eigenvalues --- 0.35464 0.38176 0.47108 0.53977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.15500033D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61020 -0.56588 -0.04432 Iteration 1 RMS(Cart)= 0.01086605 RMS(Int)= 0.00005819 Iteration 2 RMS(Cart)= 0.00008342 RMS(Int)= 0.00001055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60020 0.00015 -0.00037 0.00069 0.00032 2.60052 R2 2.04968 0.00009 0.00017 0.00032 0.00049 2.05017 R3 2.81224 0.00012 -0.00057 0.00080 0.00023 2.81247 R4 2.54962 0.00013 -0.00023 0.00051 0.00028 2.54990 R5 2.05906 0.00004 0.00001 0.00017 0.00017 2.05923 R6 2.82981 -0.00011 -0.00001 -0.00010 -0.00010 2.82971 R7 2.75941 -0.00004 -0.00078 0.00029 -0.00049 2.75892 R8 2.84930 0.00011 -0.00009 0.00027 0.00017 2.84947 R9 2.83780 0.00015 -0.00023 0.00097 0.00073 2.83853 R10 2.09971 0.00006 0.00009 0.00023 0.00032 2.10003 R11 2.09432 0.00001 -0.00005 0.00006 0.00001 2.09434 R12 2.90302 -0.00010 0.00006 -0.00027 -0.00020 2.90282 R13 2.08731 0.00002 -0.00001 0.00007 0.00006 2.08737 R14 2.09155 0.00004 -0.00001 0.00016 0.00014 2.09169 R15 2.89802 0.00001 -0.00003 0.00002 -0.00001 2.89802 R16 2.08807 0.00002 0.00000 0.00009 0.00009 2.08816 R17 2.09264 -0.00001 0.00000 -0.00006 -0.00006 2.09258 R18 2.90139 0.00008 -0.00018 0.00012 -0.00007 2.90132 R19 2.09706 0.00006 0.00021 0.00014 0.00035 2.09741 R20 2.09777 -0.00002 -0.00021 -0.00005 -0.00026 2.09751 R21 2.08450 0.00000 0.00013 -0.00004 0.00009 2.08459 R22 2.08262 0.00012 0.00011 0.00049 0.00060 2.08322 R23 2.98172 0.00007 -0.00044 0.00054 0.00010 2.98182 R24 2.08385 0.00003 0.00001 0.00013 0.00015 2.08399 R25 2.08754 0.00000 0.00004 0.00000 0.00004 2.08758 R26 2.95299 0.00010 -0.00014 0.00047 0.00033 2.95332 R27 2.08807 0.00000 -0.00001 -0.00003 -0.00004 2.08803 R28 2.08239 0.00002 -0.00001 0.00009 0.00008 2.08248 R29 2.98801 0.00014 -0.00013 0.00079 0.00066 2.98867 R30 2.07969 0.00000 0.00007 -0.00001 0.00006 2.07975 R31 2.08350 0.00002 -0.00006 0.00012 0.00007 2.08357 A1 2.12200 -0.00002 -0.00038 -0.00041 -0.00079 2.12120 A2 1.96000 -0.00002 -0.00006 0.00019 0.00013 1.96013 A3 2.03572 0.00003 -0.00014 -0.00007 -0.00021 2.03551 A4 2.11393 0.00002 -0.00016 0.00004 -0.00010 2.11383 A5 2.16323 0.00001 0.00034 0.00033 0.00062 2.16385 A6 2.00587 -0.00003 -0.00017 -0.00040 -0.00055 2.00532 A7 2.08641 -0.00003 -0.00018 0.00027 0.00012 2.08653 A8 2.13018 -0.00003 -0.00037 -0.00068 -0.00111 2.12908 A9 2.06649 0.00006 0.00057 0.00042 0.00102 2.06750 A10 2.17452 0.00003 0.00119 -0.00003 0.00116 2.17569 A11 1.88211 -0.00002 -0.00016 -0.00024 -0.00041 1.88170 A12 2.14891 -0.00002 0.00042 -0.00064 -0.00022 2.14869 A13 1.89487 -0.00002 -0.00091 -0.00019 -0.00109 1.89378 A14 1.91918 -0.00001 0.00006 -0.00033 -0.00026 1.91892 A15 1.96688 0.00003 0.00126 0.00078 0.00201 1.96889 A16 1.84643 0.00002 -0.00009 0.00012 0.00003 1.84646 A17 1.91612 0.00002 -0.00018 -0.00002 -0.00019 1.91593 A18 1.91636 -0.00003 -0.00024 -0.00040 -0.00063 1.91574 A19 1.92375 -0.00003 -0.00021 -0.00053 -0.00072 1.92303 A20 1.91384 -0.00001 -0.00021 0.00028 0.00007 1.91391 A21 1.92722 0.00005 0.00093 0.00026 0.00116 1.92838 A22 1.85590 0.00001 -0.00012 0.00005 -0.00007 1.85583 A23 1.92688 -0.00002 -0.00007 -0.00036 -0.00042 1.92646 A24 1.91498 -0.00001 -0.00038 0.00030 -0.00007 1.91491 A25 1.92507 -0.00001 -0.00022 0.00021 0.00000 1.92507 A26 1.91312 0.00001 0.00037 -0.00007 0.00031 1.91343 A27 1.93709 -0.00002 -0.00034 -0.00081 -0.00119 1.93590 A28 1.85521 0.00000 0.00011 0.00019 0.00030 1.85551 A29 1.91891 0.00002 0.00003 0.00041 0.00046 1.91937 A30 1.91268 0.00000 0.00007 0.00010 0.00018 1.91286 A31 1.97262 -0.00004 -0.00101 -0.00105 -0.00212 1.97050 A32 1.92056 0.00005 0.00048 0.00160 0.00211 1.92267 A33 1.88891 -0.00003 0.00016 -0.00102 -0.00084 1.88807 A34 1.90898 0.00003 0.00025 0.00111 0.00139 1.91037 A35 1.91945 0.00001 0.00021 -0.00030 -0.00008 1.91937 A36 1.84922 -0.00003 -0.00003 -0.00033 -0.00037 1.84885 A37 1.98132 0.00001 0.00011 0.00057 0.00068 1.98200 A38 1.97160 -0.00005 -0.00066 -0.00131 -0.00197 1.96963 A39 1.79324 0.00003 0.00037 0.00064 0.00100 1.79424 A40 1.85851 0.00001 0.00019 0.00005 0.00024 1.85875 A41 1.91941 0.00004 0.00022 0.00074 0.00096 1.92037 A42 1.94106 -0.00004 -0.00023 -0.00066 -0.00089 1.94017 A43 1.89483 0.00002 -0.00012 0.00035 0.00023 1.89506 A44 1.87578 0.00002 0.00014 0.00011 0.00025 1.87603 A45 2.04735 -0.00003 -0.00017 -0.00009 -0.00026 2.04709 A46 1.86597 -0.00001 0.00003 -0.00028 -0.00024 1.86573 A47 1.88436 0.00001 -0.00008 0.00015 0.00008 1.88444 A48 1.88799 0.00000 0.00021 -0.00029 -0.00007 1.88791 A49 1.88608 -0.00001 0.00002 -0.00003 -0.00001 1.88607 A50 1.88795 -0.00001 -0.00009 0.00001 -0.00009 1.88787 A51 2.04507 0.00004 0.00002 0.00003 0.00005 2.04512 A52 1.87122 0.00000 0.00008 -0.00008 0.00000 1.87123 A53 1.86944 -0.00001 0.00012 -0.00002 0.00009 1.86953 A54 1.89718 -0.00001 -0.00014 0.00008 -0.00005 1.89713 A55 1.75999 -0.00002 -0.00058 0.00000 -0.00059 1.75941 A56 1.96957 0.00004 0.00028 0.00082 0.00110 1.97067 A57 2.00237 -0.00002 -0.00029 -0.00037 -0.00066 2.00171 A58 1.94361 0.00001 0.00011 0.00025 0.00036 1.94397 A59 1.91769 -0.00001 0.00021 -0.00048 -0.00027 1.91742 A60 1.87023 -0.00001 0.00025 -0.00022 0.00003 1.87026 D1 2.65635 0.00005 -0.00210 0.00228 0.00019 2.65654 D2 -0.88999 0.00000 0.00150 -0.00012 0.00138 -0.88860 D3 -1.09293 0.00005 -0.00308 0.00181 -0.00127 -1.09420 D4 1.64391 -0.00001 0.00052 -0.00059 -0.00008 1.64384 D5 -0.91378 0.00002 -0.00233 -0.00081 -0.00314 -0.91693 D6 -2.98879 -0.00001 -0.00224 -0.00147 -0.00371 -2.99250 D7 1.14549 -0.00002 -0.00258 -0.00155 -0.00413 1.14136 D8 1.65241 0.00000 -0.00336 -0.00139 -0.00475 1.64765 D9 -0.42260 -0.00003 -0.00327 -0.00205 -0.00532 -0.42792 D10 -2.57151 -0.00003 -0.00360 -0.00214 -0.00574 -2.57725 D11 0.01039 -0.00002 0.00484 -0.00072 0.00413 0.01452 D12 3.13655 0.00003 0.00594 0.00048 0.00643 -3.14021 D13 -3.11115 -0.00002 0.00403 0.00160 0.00563 -3.10551 D14 0.01501 0.00002 0.00513 0.00280 0.00794 0.02294 D15 1.84864 0.00003 0.00353 0.00351 0.00704 1.85568 D16 -2.42207 0.00003 0.00295 0.00337 0.00632 -2.41576 D17 -0.27786 0.00001 0.00357 0.00316 0.00673 -0.27113 D18 -1.27402 0.00002 0.00276 0.00569 0.00845 -1.26557 D19 0.73845 0.00003 0.00218 0.00555 0.00774 0.74618 D20 2.88267 0.00000 0.00280 0.00534 0.00814 2.89081 D21 -0.60349 -0.00003 -0.00092 -0.00365 -0.00457 -0.60806 D22 3.00217 0.00003 -0.00495 -0.00102 -0.00597 2.99620 D23 2.55297 -0.00007 -0.00197 -0.00480 -0.00677 2.54621 D24 -0.12455 -0.00001 -0.00601 -0.00216 -0.00817 -0.13272 D25 -0.26951 -0.00004 -0.01021 -0.00760 -0.01781 -0.28732 D26 -2.40923 -0.00009 -0.01019 -0.00948 -0.01966 -2.42889 D27 1.86075 -0.00007 -0.01050 -0.00938 -0.01988 1.84087 D28 2.85681 0.00001 -0.00913 -0.00641 -0.01554 2.84128 D29 0.71710 -0.00004 -0.00910 -0.00830 -0.01739 0.69970 D30 -1.29611 -0.00002 -0.00942 -0.00820 -0.01761 -1.31372 D31 1.18371 0.00004 0.00252 0.00268 0.00521 1.18892 D32 -2.98118 0.00003 0.00235 0.00217 0.00452 -2.97666 D33 -0.88820 -0.00003 0.00197 0.00112 0.00309 -0.88511 D34 -2.35534 0.00001 0.00628 0.00050 0.00678 -2.34856 D35 -0.23705 -0.00001 0.00611 -0.00001 0.00609 -0.23095 D36 1.85593 -0.00007 0.00573 -0.00107 0.00466 1.86059 D37 2.91257 0.00000 -0.00603 -0.00447 -0.01050 2.90206 D38 -1.33323 -0.00001 -0.00642 -0.00456 -0.01097 -1.34420 D39 0.77894 0.00000 -0.00643 -0.00384 -0.01027 0.76867 D40 0.79814 -0.00001 -0.00559 -0.00474 -0.01033 0.78780 D41 2.83553 -0.00001 -0.00598 -0.00483 -0.01080 2.82472 D42 -1.33549 0.00000 -0.00599 -0.00411 -0.01010 -1.34559 D43 -1.22482 -0.00002 -0.00524 -0.00465 -0.00989 -1.23472 D44 0.81257 -0.00003 -0.00563 -0.00474 -0.01037 0.80220 D45 2.92473 -0.00001 -0.00564 -0.00401 -0.00966 2.91507 D46 3.10789 -0.00001 0.00168 -0.00101 0.00068 3.10857 D47 1.07099 -0.00001 0.00145 -0.00133 0.00013 1.07112 D48 -1.04420 -0.00001 0.00134 -0.00089 0.00047 -1.04374 D49 0.97610 0.00000 0.00136 -0.00027 0.00109 0.97720 D50 -1.06079 0.00001 0.00114 -0.00059 0.00054 -1.06025 D51 3.10720 0.00001 0.00102 -0.00016 0.00088 3.10808 D52 -1.06381 0.00001 0.00177 -0.00030 0.00147 -1.06234 D53 -3.10070 0.00001 0.00154 -0.00062 0.00091 -3.09979 D54 1.06729 0.00001 0.00143 -0.00019 0.00125 1.06854 D55 0.77768 0.00000 0.00675 0.00639 0.01313 0.79081 D56 2.92383 0.00006 0.00686 0.00855 0.01540 2.93923 D57 -1.33538 0.00005 0.00709 0.00862 0.01570 -1.31967 D58 2.91235 -0.00002 0.00627 0.00639 0.01265 2.92501 D59 -1.22468 0.00004 0.00637 0.00855 0.01492 -1.20976 D60 0.79930 0.00003 0.00660 0.00862 0.01523 0.81453 D61 -1.33777 -0.00001 0.00646 0.00692 0.01339 -1.32438 D62 0.80838 0.00005 0.00657 0.00908 0.01566 0.82404 D63 2.83236 0.00004 0.00680 0.00915 0.01596 2.84833 D64 -2.28326 0.00003 -0.00148 -0.00114 -0.00262 -2.28588 D65 1.98745 0.00003 -0.00153 -0.00105 -0.00258 1.98487 D66 -0.14254 0.00003 -0.00181 -0.00070 -0.00251 -0.14505 D67 1.88512 -0.00001 -0.00193 -0.00252 -0.00445 1.88068 D68 -0.12735 -0.00002 -0.00198 -0.00243 -0.00441 -0.13176 D69 -2.25734 -0.00002 -0.00225 -0.00209 -0.00434 -2.26168 D70 -0.16925 -0.00003 -0.00216 -0.00264 -0.00480 -0.17405 D71 -2.18172 -0.00004 -0.00221 -0.00255 -0.00476 -2.18649 D72 1.97147 -0.00004 -0.00249 -0.00220 -0.00470 1.96678 D73 -1.40787 0.00000 0.00005 -0.00005 0.00000 -1.40787 D74 2.85485 0.00001 -0.00001 0.00006 0.00004 2.85489 D75 0.70430 0.00001 0.00023 -0.00008 0.00015 0.70444 D76 0.73821 0.00000 -0.00030 0.00048 0.00018 0.73840 D77 -1.28225 0.00001 -0.00036 0.00059 0.00023 -1.28203 D78 2.85038 0.00001 -0.00012 0.00045 0.00033 2.85071 D79 2.75164 -0.00001 -0.00020 0.00009 -0.00010 2.75154 D80 0.73118 0.00000 -0.00025 0.00020 -0.00006 0.73112 D81 -1.41938 0.00000 -0.00001 0.00006 0.00005 -1.41933 D82 -0.17953 -0.00002 0.00161 0.00058 0.00219 -0.17734 D83 1.91417 0.00002 0.00165 0.00164 0.00329 1.91746 D84 -2.29963 0.00001 0.00216 0.00122 0.00338 -2.29625 D85 1.94133 -0.00002 0.00174 0.00054 0.00228 1.94361 D86 -2.24816 0.00002 0.00178 0.00161 0.00339 -2.24477 D87 -0.17878 0.00001 0.00229 0.00119 0.00348 -0.17530 D88 -2.32536 -0.00003 0.00183 0.00048 0.00231 -2.32305 D89 -0.23166 0.00002 0.00187 0.00155 0.00342 -0.22824 D90 1.83773 0.00001 0.00238 0.00112 0.00350 1.84123 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.059150 0.001800 NO RMS Displacement 0.010864 0.001200 NO Predicted change in Energy=-6.831549D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.689495 -0.964958 -0.962271 2 6 0 -1.291688 -0.948816 -0.745910 3 6 0 -0.515336 0.098914 -0.399095 4 6 0 0.877329 0.138695 -0.835417 5 1 0 2.512312 -0.985755 -1.669059 6 1 0 -0.893316 -1.773945 -1.335744 7 6 0 -2.741451 -1.069799 -0.391224 8 1 0 -3.344818 -0.889786 -1.306924 9 1 0 -2.968977 -2.108694 -0.079454 10 6 0 -3.168055 -0.090881 0.713018 11 1 0 -4.269877 -0.038079 0.770652 12 1 0 -2.822538 -0.464697 1.695900 13 6 0 -2.579592 1.301205 0.452966 14 1 0 -2.915885 2.010877 1.230338 15 1 0 -2.960351 1.691994 -0.510634 16 6 0 -1.045533 1.250058 0.417876 17 1 0 -0.652492 2.210874 0.025157 18 1 0 -0.645664 1.156013 1.449023 19 6 0 1.760070 1.340383 -0.653824 20 1 0 2.346820 1.596283 -1.552217 21 1 0 1.197180 2.247422 -0.378684 22 6 0 2.724463 0.892818 0.512126 23 1 0 2.750865 1.691311 1.272311 24 1 0 3.742641 0.817302 0.090255 25 6 0 2.396272 -0.452306 1.236951 26 1 0 1.600318 -0.256861 1.977994 27 1 0 3.291702 -0.768761 1.795938 28 6 0 1.908336 -1.657608 0.336716 29 1 0 2.671275 -2.448569 0.277313 30 1 0 1.003772 -2.110481 0.775287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.989067 0.000000 3 C 2.512026 1.349348 0.000000 4 C 1.376138 2.428029 1.459958 0.000000 5 H 1.084901 3.914586 3.457741 2.152329 0.000000 6 H 2.732189 1.089699 2.127859 2.653998 3.511502 7 C 4.468822 1.497416 2.514267 3.841007 5.407583 8 H 5.046656 2.129217 3.131716 4.371111 5.869099 9 H 4.877382 2.145409 3.316030 4.518441 5.816559 10 C 5.212140 2.526911 2.882661 4.337683 6.224281 11 H 6.275049 3.463959 3.934926 5.394852 7.269688 12 H 5.260662 2.922380 3.166992 4.523346 6.328908 13 C 5.036218 2.856325 2.536269 3.868031 5.971655 14 H 5.905308 3.911950 3.474664 4.707535 6.844826 15 H 5.374424 3.132677 2.920349 4.152831 6.201801 16 C 3.780407 2.500007 1.507873 2.550151 4.691740 17 H 4.067656 3.314627 2.158512 2.715670 4.806744 18 H 3.970620 3.108920 2.133069 2.927987 4.927719 19 C 2.326955 3.816037 2.604536 1.502086 2.647167 20 H 2.709256 4.512914 3.429832 2.190381 2.589973 21 H 3.301868 4.067586 2.747584 2.181202 3.721301 22 C 2.587728 4.593880 3.457876 2.407587 2.886454 23 H 3.629825 5.233136 3.999675 3.219203 3.984376 24 H 2.915419 5.400260 4.345793 3.086647 2.803553 25 C 2.366205 4.216552 3.384960 2.636509 2.956845 26 H 3.025642 4.032636 3.202049 2.931631 3.829362 27 H 3.195822 5.244127 4.479349 3.684658 3.558194 28 C 1.488295 3.451756 3.082365 2.379827 2.199842 29 H 2.168309 4.359051 4.135419 3.339214 2.439971 30 H 2.191243 2.988753 2.927164 2.769323 3.084725 6 7 8 9 10 6 H 0.000000 7 C 2.191699 0.000000 8 H 2.606229 1.111288 0.000000 9 H 2.449222 1.108274 1.770219 0.000000 10 C 3.493504 1.536107 2.179372 2.176974 0.000000 11 H 4.341808 2.179561 2.428469 2.588912 1.104590 12 H 3.824512 2.174582 3.077406 2.424056 1.106877 13 C 3.936948 2.522006 2.912597 3.473111 1.533564 14 H 5.000044 3.485750 3.877567 4.323106 2.179127 15 H 4.119001 2.773026 2.729007 3.825078 2.172351 16 C 3.498992 2.985384 3.583375 3.902331 2.527909 17 H 4.217681 3.911513 4.317076 4.902623 3.478403 18 H 4.049804 3.568344 4.366460 4.288629 2.908420 19 C 4.147833 5.112889 5.608928 5.881320 5.310669 20 H 4.680147 5.860580 6.215742 6.644816 6.196101 21 H 4.632228 5.149460 5.597629 6.035077 5.070972 22 C 4.859483 5.877425 6.582005 6.463304 5.977440 23 H 5.664804 6.368408 7.104355 6.998850 6.206661 24 H 5.499103 6.770260 7.422825 7.323665 6.997882 25 C 4.380284 5.424800 6.294665 5.767360 5.600614 26 H 4.415950 5.012487 5.970398 5.342362 4.936102 27 H 5.322800 6.424425 7.327058 6.671477 6.584884 28 C 3.264952 4.742989 5.557583 4.915776 5.325973 29 H 3.970313 5.625439 6.413500 5.661735 6.312394 30 H 2.858086 4.058382 4.973523 4.063658 4.635386 11 12 13 14 15 11 H 0.000000 12 H 1.769993 0.000000 13 C 2.179832 2.173089 0.000000 14 H 2.498565 2.520701 1.105005 0.000000 15 H 2.519862 3.088543 1.107347 1.770493 0.000000 16 C 3.490005 2.780553 1.535312 2.176501 2.173468 17 H 4.324237 3.828729 2.173530 2.572044 2.425390 18 H 3.875689 2.725148 2.180204 2.435677 3.079822 19 C 6.347405 5.457089 4.478749 5.085685 4.735663 20 H 7.200523 6.443614 5.327041 5.967459 5.409262 21 H 6.035992 5.274242 3.981329 4.422919 4.196543 22 C 7.060750 5.832100 5.320083 5.794775 5.831108 23 H 7.247984 5.990878 5.407152 5.675910 5.983049 24 H 8.086721 6.879185 6.351091 6.860057 6.786475 25 C 6.695264 5.238966 5.333729 5.855453 6.028721 26 H 5.997060 4.436714 4.714333 5.108593 5.548964 27 H 7.665675 6.122613 6.368707 6.824985 7.103784 28 C 6.401679 5.064739 5.376764 6.126129 5.970088 29 H 7.364336 6.010833 6.454709 7.211885 7.034226 30 H 5.666237 4.265768 4.958225 5.705820 5.641514 16 17 18 19 20 16 C 0.000000 17 H 1.109900 0.000000 18 H 1.109957 1.772053 0.000000 19 C 3.004682 2.653154 3.200549 0.000000 20 H 3.938172 3.444082 4.261013 1.103118 0.000000 21 H 2.580506 1.893597 2.815628 1.102392 1.767154 22 C 3.788057 3.657627 3.507820 1.577912 2.213366 23 H 3.916300 3.661718 3.442990 2.194270 2.854863 24 H 4.818841 4.611233 4.606321 2.181250 2.291907 25 C 3.926188 4.225628 3.447468 2.682074 3.461014 26 H 3.421302 3.870200 2.705635 3.082723 4.056328 27 H 4.978583 5.250767 4.396356 3.577110 4.206706 28 C 4.145655 4.649738 3.959370 3.160871 3.787894 29 H 5.245404 5.728998 5.036666 4.006679 4.451211 30 H 3.952293 4.688285 3.720826 3.810881 4.578335 21 22 23 24 25 21 H 0.000000 22 C 2.227350 0.000000 23 H 2.334305 1.102801 0.000000 24 H 2.957113 1.104701 1.773349 0.000000 25 C 3.366991 1.562831 2.173034 2.177046 0.000000 26 H 3.462353 2.175829 2.370047 3.050727 1.104937 27 H 4.267711 2.175035 2.572672 2.372403 1.102000 28 C 4.033212 2.683562 3.577772 3.090404 1.581537 29 H 4.965443 3.350050 4.258516 3.442199 2.231950 30 H 4.512247 3.471287 4.213429 4.067258 2.213986 26 27 28 29 30 26 H 0.000000 27 H 1.776503 0.000000 28 C 2.179624 2.198427 0.000000 29 H 2.973693 2.347958 1.100556 0.000000 30 H 2.288728 2.841929 1.102576 1.772808 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717852 1.095829 -0.799784 2 6 0 1.262868 1.116242 -0.577490 3 6 0 0.514296 0.002567 -0.435686 4 6 0 -0.877121 0.009158 -0.877718 5 1 0 -2.541356 1.227070 -1.493778 6 1 0 0.842772 2.026475 -1.004618 7 6 0 2.709198 1.206110 -0.200255 8 1 0 3.316502 1.215828 -1.130873 9 1 0 2.909756 2.174017 0.300946 10 6 0 3.161834 0.049516 0.703645 11 1 0 4.264691 0.015235 0.755121 12 1 0 2.807280 0.224214 1.737545 13 6 0 2.609697 -1.284190 0.185773 14 1 0 2.964839 -2.117651 0.818429 15 1 0 2.999933 -1.478251 -0.832202 16 6 0 1.074805 -1.266859 0.154287 17 1 0 0.706704 -2.147228 -0.412572 18 1 0 0.673239 -1.377329 1.183143 19 6 0 -1.728133 -1.227600 -0.927427 20 1 0 -2.308553 -1.326246 -1.860300 21 1 0 -1.141629 -2.155281 -0.824045 22 6 0 -2.703164 -1.030575 0.297442 23 1 0 -2.708290 -1.957382 0.895080 24 1 0 -3.723217 -0.903822 -0.107267 25 6 0 -2.409708 0.163532 1.262031 26 1 0 -1.608487 -0.146314 1.956959 27 1 0 -3.312746 0.346907 1.866432 28 6 0 -1.953892 1.527877 0.604723 29 1 0 -2.737223 2.296132 0.690759 30 1 0 -1.061176 1.914000 1.123993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7984005 0.6144737 0.5477867 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.5583273805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_Extension_Products_From_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000921 0.000308 0.000029 Ang= -0.11 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) = 0.669739381793E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.0015 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 -0.000039796 0.000090182 0.000127101 2 6 0.000000583 0.000030464 0.000082723 3 6 0.000034676 -0.000055571 0.000078218 4 6 0.000115112 -0.000086164 -0.000124843 5 1 -0.000003500 0.000001682 0.000019601 6 1 -0.000017976 0.000041536 -0.000078561 7 6 0.000031797 0.000045094 -0.000029745 8 1 -0.000014845 -0.000024963 -0.000006591 9 1 0.000023864 -0.000038400 0.000040168 10 6 0.000061265 -0.000050765 0.000035380 11 1 -0.000040275 0.000010929 0.000006924 12 1 -0.000010529 -0.000003595 0.000001445 13 6 -0.000024271 0.000063233 0.000008103 14 1 0.000005801 0.000011593 -0.000031641 15 1 0.000004287 -0.000026183 -0.000005356 16 6 -0.000050003 0.000104299 -0.000174565 17 1 0.000003412 -0.000051791 0.000087707 18 1 0.000029945 -0.000035870 0.000064001 19 6 0.000172493 -0.000057966 -0.000061987 20 1 -0.000044977 -0.000033471 0.000091001 21 1 -0.000085056 0.000047641 0.000034412 22 6 -0.000080968 -0.000005032 -0.000044464 23 1 0.000003918 -0.000014320 -0.000020352 24 1 -0.000013997 -0.000008674 0.000006090 25 6 -0.000048203 0.000012344 -0.000013757 26 1 0.000009830 -0.000013598 -0.000024528 27 1 -0.000011759 -0.000000095 -0.000014999 28 6 0.000065344 -0.000008558 -0.000074446 29 1 -0.000055100 0.000048991 0.000010029 30 1 -0.000021073 0.000007030 0.000012930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174565 RMS 0.000054010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141586 RMS 0.000030034 Search for a local minimum. Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.78D-06 DEPred=-6.83D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.80D-02 DXNew= 5.0454D-01 2.3403D-01 Trust test= 1.14D+00 RLast= 7.80D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00144 0.00324 0.00527 0.00577 0.01180 Eigenvalues --- 0.01274 0.01493 0.01705 0.01803 0.01881 Eigenvalues --- 0.02477 0.02662 0.03010 0.03132 0.03651 Eigenvalues --- 0.04159 0.04203 0.04722 0.04866 0.04974 Eigenvalues --- 0.05177 0.05243 0.05368 0.05723 0.05917 Eigenvalues --- 0.06070 0.06785 0.07261 0.07433 0.07505 Eigenvalues --- 0.07922 0.07972 0.07978 0.08045 0.08986 Eigenvalues --- 0.09020 0.09479 0.09515 0.09541 0.10943 Eigenvalues --- 0.11839 0.12198 0.12532 0.13598 0.16004 Eigenvalues --- 0.16550 0.18658 0.19113 0.19639 0.22143 Eigenvalues --- 0.22680 0.23198 0.24693 0.24979 0.25167 Eigenvalues --- 0.26009 0.28030 0.28078 0.28321 0.30998 Eigenvalues --- 0.31737 0.32113 0.32482 0.32588 0.32731 Eigenvalues --- 0.32821 0.32877 0.32934 0.33133 0.33138 Eigenvalues --- 0.33174 0.33187 0.33312 0.33385 0.33406 Eigenvalues --- 0.33453 0.33532 0.33670 0.33920 0.34870 Eigenvalues --- 0.35495 0.38430 0.47623 0.54336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.84175085D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21173 -0.17410 -0.13054 0.09291 Iteration 1 RMS(Cart)= 0.00285049 RMS(Int)= 0.00000568 Iteration 2 RMS(Cart)= 0.00000740 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60052 -0.00014 0.00002 -0.00033 -0.00031 2.60022 R2 2.05017 -0.00002 0.00012 -0.00008 0.00004 2.05020 R3 2.81247 -0.00010 0.00002 -0.00037 -0.00035 2.81212 R4 2.54990 -0.00007 0.00003 -0.00011 -0.00008 2.54982 R5 2.05923 0.00000 0.00004 0.00000 0.00004 2.05927 R6 2.82971 -0.00004 -0.00007 0.00006 -0.00001 2.82970 R7 2.75892 -0.00001 -0.00022 0.00009 -0.00013 2.75879 R8 2.84947 0.00001 0.00004 -0.00006 -0.00002 2.84945 R9 2.83853 -0.00006 0.00013 -0.00024 -0.00011 2.83842 R10 2.10003 0.00001 0.00008 0.00001 0.00009 2.10012 R11 2.09434 0.00004 0.00000 0.00014 0.00015 2.09448 R12 2.90282 0.00001 -0.00005 0.00014 0.00010 2.90292 R13 2.08737 0.00004 0.00002 0.00013 0.00015 2.08752 R14 2.09169 0.00000 0.00004 -0.00004 0.00001 2.09170 R15 2.89802 0.00005 0.00000 0.00012 0.00012 2.89813 R16 2.08816 -0.00002 0.00002 -0.00007 -0.00005 2.08811 R17 2.09258 -0.00001 0.00000 -0.00003 -0.00004 2.09255 R18 2.90132 0.00001 -0.00001 -0.00011 -0.00012 2.90120 R19 2.09741 -0.00007 0.00011 -0.00031 -0.00021 2.09720 R20 2.09751 0.00007 -0.00006 0.00025 0.00019 2.09771 R21 2.08459 -0.00011 0.00003 -0.00037 -0.00034 2.08425 R22 2.08322 0.00009 0.00013 0.00028 0.00041 2.08363 R23 2.98182 -0.00011 0.00000 -0.00053 -0.00053 2.98130 R24 2.08399 -0.00002 0.00003 -0.00009 -0.00006 2.08393 R25 2.08758 -0.00001 0.00001 -0.00005 -0.00004 2.08754 R26 2.95332 -0.00003 0.00007 -0.00020 -0.00013 2.95320 R27 2.08803 -0.00003 0.00000 -0.00010 -0.00010 2.08793 R28 2.08248 -0.00002 0.00002 -0.00006 -0.00005 2.08243 R29 2.98867 -0.00008 0.00012 -0.00034 -0.00022 2.98845 R30 2.07975 -0.00007 0.00002 -0.00025 -0.00024 2.07951 R31 2.08357 0.00002 0.00001 0.00006 0.00007 2.08364 A1 2.12120 -0.00001 -0.00010 0.00013 0.00003 2.12123 A2 1.96013 0.00000 -0.00009 0.00001 -0.00008 1.96005 A3 2.03551 0.00002 0.00012 0.00008 0.00019 2.03570 A4 2.11383 -0.00002 0.00000 -0.00017 -0.00017 2.11367 A5 2.16385 0.00002 0.00011 0.00023 0.00033 2.16418 A6 2.00532 -0.00001 -0.00009 -0.00009 -0.00018 2.00514 A7 2.08653 -0.00002 -0.00004 0.00010 0.00007 2.08660 A8 2.12908 0.00000 -0.00019 -0.00029 -0.00049 2.12859 A9 2.06750 0.00002 0.00024 0.00018 0.00043 2.06793 A10 2.17569 -0.00004 -0.00003 -0.00016 -0.00019 2.17550 A11 1.88170 0.00006 -0.00013 0.00005 -0.00008 1.88161 A12 2.14869 -0.00003 -0.00010 -0.00037 -0.00047 2.14822 A13 1.89378 0.00001 -0.00019 0.00004 -0.00015 1.89364 A14 1.91892 -0.00002 -0.00009 -0.00025 -0.00034 1.91858 A15 1.96889 0.00000 0.00037 0.00028 0.00064 1.96954 A16 1.84646 0.00000 0.00003 0.00000 0.00003 1.84649 A17 1.91593 0.00000 0.00005 -0.00012 -0.00006 1.91587 A18 1.91574 0.00001 -0.00019 0.00002 -0.00017 1.91557 A19 1.92303 0.00000 -0.00015 0.00006 -0.00009 1.92294 A20 1.91391 0.00001 0.00002 0.00010 0.00012 1.91403 A21 1.92838 -0.00001 0.00023 -0.00013 0.00010 1.92848 A22 1.85583 0.00000 -0.00001 -0.00005 -0.00006 1.85576 A23 1.92646 0.00000 -0.00008 -0.00002 -0.00010 1.92636 A24 1.91491 0.00001 -0.00001 0.00004 0.00004 1.91495 A25 1.92507 0.00001 -0.00001 0.00035 0.00034 1.92541 A26 1.91343 0.00001 0.00008 -0.00003 0.00005 1.91348 A27 1.93590 -0.00004 -0.00031 -0.00052 -0.00084 1.93506 A28 1.85551 -0.00001 0.00008 0.00008 0.00016 1.85567 A29 1.91937 0.00001 0.00009 0.00016 0.00026 1.91963 A30 1.91286 0.00001 0.00008 -0.00001 0.00008 1.91294 A31 1.97050 0.00001 -0.00047 -0.00040 -0.00088 1.96962 A32 1.92267 0.00000 0.00054 0.00036 0.00090 1.92357 A33 1.88807 -0.00001 -0.00025 -0.00019 -0.00044 1.88763 A34 1.91037 0.00002 0.00042 0.00030 0.00073 1.91109 A35 1.91937 -0.00001 -0.00013 0.00009 -0.00003 1.91933 A36 1.84885 -0.00001 -0.00009 -0.00016 -0.00025 1.84860 A37 1.98200 0.00001 0.00022 0.00013 0.00035 1.98235 A38 1.96963 0.00000 -0.00046 -0.00034 -0.00080 1.96883 A39 1.79424 -0.00005 0.00009 -0.00025 -0.00016 1.79408 A40 1.85875 0.00001 0.00009 0.00031 0.00039 1.85914 A41 1.92037 0.00003 0.00033 0.00001 0.00034 1.92071 A42 1.94017 0.00000 -0.00026 0.00013 -0.00013 1.94004 A43 1.89506 0.00000 0.00004 -0.00001 0.00003 1.89509 A44 1.87603 0.00000 0.00010 -0.00002 0.00008 1.87611 A45 2.04709 0.00000 -0.00012 0.00003 -0.00009 2.04700 A46 1.86573 0.00000 -0.00004 0.00002 -0.00002 1.86571 A47 1.88444 -0.00001 0.00001 0.00006 0.00007 1.88451 A48 1.88791 0.00001 0.00001 -0.00008 -0.00007 1.88785 A49 1.88607 0.00000 0.00002 0.00012 0.00014 1.88621 A50 1.88787 0.00000 -0.00002 -0.00001 -0.00003 1.88783 A51 2.04512 0.00002 -0.00002 -0.00006 -0.00009 2.04503 A52 1.87123 0.00001 0.00001 0.00011 0.00012 1.87135 A53 1.86953 -0.00001 0.00004 -0.00005 -0.00001 1.86952 A54 1.89713 -0.00001 -0.00002 -0.00009 -0.00011 1.89702 A55 1.75941 -0.00002 -0.00016 -0.00024 -0.00041 1.75900 A56 1.97067 0.00001 0.00029 0.00013 0.00042 1.97109 A57 2.00171 0.00001 -0.00020 0.00001 -0.00019 2.00151 A58 1.94397 0.00002 0.00014 0.00010 0.00024 1.94421 A59 1.91742 -0.00002 -0.00010 -0.00011 -0.00021 1.91721 A60 1.87026 0.00000 0.00002 0.00010 0.00012 1.87038 D1 2.65654 0.00005 0.00097 0.00119 0.00217 2.65871 D2 -0.88860 0.00001 0.00032 -0.00007 0.00024 -0.88836 D3 -1.09420 0.00008 0.00088 0.00157 0.00246 -1.09175 D4 1.64384 0.00003 0.00022 0.00030 0.00053 1.64437 D5 -0.91693 0.00002 -0.00052 -0.00002 -0.00054 -0.91747 D6 -2.99250 0.00000 -0.00072 -0.00005 -0.00078 -2.99328 D7 1.14136 -0.00001 -0.00083 -0.00030 -0.00113 1.14023 D8 1.64765 0.00003 -0.00069 0.00036 -0.00032 1.64733 D9 -0.42792 0.00001 -0.00089 0.00033 -0.00056 -0.42848 D10 -2.57725 0.00000 -0.00100 0.00008 -0.00091 -2.57816 D11 0.01452 -0.00005 0.00006 -0.00101 -0.00095 0.01357 D12 -3.14021 -0.00004 0.00206 -0.00223 -0.00017 -3.14038 D13 -3.10551 -0.00005 -0.00052 0.00028 -0.00024 -3.10576 D14 0.02294 -0.00004 0.00148 -0.00094 0.00054 0.02348 D15 1.85568 0.00002 0.00159 0.00299 0.00458 1.86026 D16 -2.41576 0.00002 0.00147 0.00288 0.00435 -2.41140 D17 -0.27113 0.00002 0.00141 0.00293 0.00434 -0.26679 D18 -1.26557 0.00002 0.00104 0.00421 0.00525 -1.26032 D19 0.74618 0.00003 0.00092 0.00411 0.00502 0.75121 D20 2.89081 0.00002 0.00086 0.00415 0.00501 2.89582 D21 -0.60806 -0.00001 -0.00025 -0.00215 -0.00239 -0.61045 D22 2.99620 0.00002 0.00051 -0.00079 -0.00028 2.99592 D23 2.54621 -0.00002 -0.00217 -0.00097 -0.00314 2.54306 D24 -0.13272 0.00001 -0.00142 0.00039 -0.00103 -0.13375 D25 -0.28732 0.00001 -0.00354 -0.00209 -0.00563 -0.29295 D26 -2.42889 -0.00003 -0.00415 -0.00246 -0.00661 -2.43550 D27 1.84087 -0.00001 -0.00419 -0.00236 -0.00655 1.83432 D28 2.84128 0.00003 -0.00157 -0.00329 -0.00486 2.83642 D29 0.69970 -0.00001 -0.00217 -0.00367 -0.00584 0.69386 D30 -1.31372 0.00001 -0.00221 -0.00357 -0.00578 -1.31950 D31 1.18892 0.00000 0.00095 0.00011 0.00106 1.18998 D32 -2.97666 0.00001 0.00089 0.00035 0.00124 -2.97542 D33 -0.88511 -0.00002 0.00039 0.00019 0.00058 -0.88453 D34 -2.34856 -0.00005 0.00033 -0.00108 -0.00075 -2.34932 D35 -0.23095 -0.00003 0.00026 -0.00084 -0.00058 -0.23153 D36 1.86059 -0.00006 -0.00023 -0.00100 -0.00124 1.85936 D37 2.90206 0.00001 -0.00203 -0.00200 -0.00403 2.89803 D38 -1.34420 0.00001 -0.00212 -0.00197 -0.00409 -1.34829 D39 0.76867 0.00001 -0.00197 -0.00193 -0.00390 0.76477 D40 0.78780 -0.00001 -0.00207 -0.00216 -0.00423 0.78357 D41 2.82472 -0.00001 -0.00217 -0.00213 -0.00429 2.82043 D42 -1.34559 0.00000 -0.00202 -0.00209 -0.00410 -1.34969 D43 -1.23472 -0.00001 -0.00203 -0.00211 -0.00414 -1.23886 D44 0.80220 -0.00001 -0.00212 -0.00207 -0.00420 0.79800 D45 2.91507 -0.00001 -0.00197 -0.00203 -0.00401 2.91107 D46 3.10857 0.00000 0.00004 -0.00094 -0.00090 3.10767 D47 1.07112 -0.00001 -0.00011 -0.00122 -0.00133 1.06979 D48 -1.04374 -0.00001 -0.00006 -0.00085 -0.00091 -1.04465 D49 0.97720 0.00000 0.00013 -0.00091 -0.00078 0.97642 D50 -1.06025 -0.00001 -0.00001 -0.00119 -0.00121 -1.06146 D51 3.10808 -0.00001 0.00003 -0.00083 -0.00079 3.10729 D52 -1.06234 0.00000 0.00020 -0.00086 -0.00066 -1.06300 D53 -3.09979 0.00000 0.00006 -0.00114 -0.00109 -3.10088 D54 1.06854 0.00000 0.00010 -0.00078 -0.00067 1.06787 D55 0.79081 0.00001 0.00271 0.00289 0.00560 0.79641 D56 2.93923 0.00003 0.00338 0.00330 0.00669 2.94591 D57 -1.31967 0.00002 0.00345 0.00334 0.00679 -1.31288 D58 2.92501 0.00000 0.00256 0.00309 0.00565 2.93065 D59 -1.20976 0.00003 0.00323 0.00350 0.00673 -1.20303 D60 0.81453 0.00002 0.00329 0.00354 0.00683 0.82136 D61 -1.32438 0.00000 0.00275 0.00327 0.00603 -1.31835 D62 0.82404 0.00003 0.00343 0.00369 0.00711 0.83115 D63 2.84833 0.00002 0.00349 0.00372 0.00721 2.85554 D64 -2.28588 0.00000 -0.00048 -0.00058 -0.00106 -2.28694 D65 1.98487 0.00000 -0.00051 -0.00058 -0.00109 1.98377 D66 -0.14505 -0.00001 -0.00052 -0.00049 -0.00101 -0.14606 D67 1.88068 0.00000 -0.00095 -0.00059 -0.00155 1.87913 D68 -0.13176 0.00000 -0.00098 -0.00060 -0.00158 -0.13334 D69 -2.26168 -0.00001 -0.00099 -0.00050 -0.00149 -2.26317 D70 -0.17405 -0.00003 -0.00111 -0.00106 -0.00217 -0.17622 D71 -2.18649 -0.00003 -0.00114 -0.00106 -0.00220 -2.18869 D72 1.96678 -0.00004 -0.00115 -0.00097 -0.00211 1.96466 D73 -1.40787 0.00001 0.00026 0.00068 0.00094 -1.40694 D74 2.85489 0.00000 0.00025 0.00049 0.00074 2.85563 D75 0.70444 0.00000 0.00031 0.00066 0.00098 0.70542 D76 0.73840 0.00000 0.00024 0.00073 0.00097 0.73936 D77 -1.28203 0.00000 0.00023 0.00054 0.00077 -1.28126 D78 2.85071 0.00000 0.00029 0.00072 0.00101 2.85172 D79 2.75154 0.00000 0.00021 0.00074 0.00095 2.75249 D80 0.73112 0.00000 0.00020 0.00055 0.00075 0.73187 D81 -1.41933 -0.00001 0.00026 0.00073 0.00099 -1.41834 D82 -0.17734 0.00000 0.00018 -0.00027 -0.00009 -0.17743 D83 1.91746 0.00001 0.00049 -0.00021 0.00028 1.91775 D84 -2.29625 0.00001 0.00054 -0.00010 0.00044 -2.29580 D85 1.94361 0.00000 0.00022 -0.00019 0.00003 1.94364 D86 -2.24477 0.00001 0.00053 -0.00013 0.00040 -2.24437 D87 -0.17530 0.00001 0.00058 -0.00002 0.00056 -0.17473 D88 -2.32305 -0.00001 0.00024 -0.00013 0.00011 -2.32294 D89 -0.22824 0.00000 0.00055 -0.00007 0.00048 -0.22776 D90 1.84123 0.00000 0.00060 0.00004 0.00064 1.84187 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.017537 0.001800 NO RMS Displacement 0.002851 0.001200 NO Predicted change in Energy=-1.494188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.689983 -0.964301 -0.962961 2 6 0 -1.291442 -0.948725 -0.745767 3 6 0 -0.514681 0.098553 -0.398670 4 6 0 0.877413 0.138901 -0.836533 5 1 0 2.513302 -0.984733 -1.669206 6 1 0 -0.893856 -1.772689 -1.337796 7 6 0 -2.740727 -1.070669 -0.389477 8 1 0 -3.345013 -0.894271 -1.305331 9 1 0 -2.966228 -2.109152 -0.074605 10 6 0 -3.168635 -0.089542 0.712369 11 1 0 -4.270603 -0.035512 0.767490 12 1 0 -2.825736 -0.462133 1.696635 13 6 0 -2.578286 1.301648 0.451432 14 1 0 -2.916057 2.013290 1.226324 15 1 0 -2.955555 1.690809 -0.514174 16 6 0 -1.044276 1.247952 0.421127 17 1 0 -0.647544 2.209569 0.034437 18 1 0 -0.647964 1.148140 1.453215 19 6 0 1.759654 1.340828 -0.654562 20 1 0 2.346005 1.597786 -1.552690 21 1 0 1.195619 2.247127 -0.378454 22 6 0 2.723931 0.893124 0.511054 23 1 0 2.750935 1.691738 1.271044 24 1 0 3.741975 0.816945 0.089035 25 6 0 2.395180 -0.451667 1.236100 26 1 0 1.598820 -0.256060 1.976582 27 1 0 3.290295 -0.768081 1.795564 28 6 0 1.907800 -1.657083 0.335917 29 1 0 2.670355 -2.448301 0.277334 30 1 0 1.002613 -2.109339 0.773931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.989366 0.000000 3 C 2.511699 1.349305 0.000000 4 C 1.375976 2.427982 1.459890 0.000000 5 H 1.084921 3.915369 3.457811 2.152215 0.000000 6 H 2.733170 1.089720 2.127741 2.653834 3.512753 7 C 4.468936 1.497411 2.514447 3.841075 5.408319 8 H 5.047108 2.129138 3.133450 4.372195 5.870302 9 H 4.876491 2.145218 3.314975 4.517505 5.816556 10 C 5.213263 2.527492 2.883272 4.338409 6.225567 11 H 6.275803 3.464002 3.935080 5.394940 7.270480 12 H 5.264726 2.925091 3.169486 4.526753 6.333034 13 C 5.035192 2.855422 2.535463 3.866871 5.970671 14 H 5.905474 3.911783 3.474683 4.707348 6.844719 15 H 5.369548 3.128905 2.916587 4.147767 6.196856 16 C 3.779674 2.499624 1.507864 2.550410 4.691560 17 H 4.065991 3.316344 2.159078 2.715096 4.805924 18 H 3.970681 3.105870 2.132808 2.930577 4.928718 19 C 2.326711 3.815698 2.604098 1.502028 2.646832 20 H 2.709692 4.512965 3.429721 2.190431 2.590553 21 H 3.301411 4.066185 2.746253 2.180759 3.721189 22 C 2.586851 4.592954 3.456523 2.407171 2.885177 23 H 3.629179 5.232626 3.998804 3.219203 3.983093 24 H 2.913795 5.399052 4.344314 3.085795 2.801265 25 C 2.365579 4.214979 3.382678 2.635943 2.956165 26 H 3.025034 4.030457 3.199134 2.930877 3.828709 27 H 3.195147 5.242453 4.477004 3.684095 3.557427 28 C 1.488111 3.450646 3.080632 2.379474 2.199819 29 H 2.168345 4.357901 4.133752 3.339005 2.440434 30 H 2.190978 2.986502 2.924374 2.768366 3.084775 6 7 8 9 10 6 H 0.000000 7 C 2.191592 0.000000 8 H 2.604005 1.111335 0.000000 9 H 2.450222 1.108351 1.770339 0.000000 10 C 3.494393 1.536158 2.179406 2.176953 0.000000 11 H 4.341939 2.179597 2.427091 2.590463 1.104668 12 H 3.828510 2.174720 3.077042 2.422746 1.106880 13 C 3.935759 2.522182 2.914816 3.472862 1.533626 14 H 4.999765 3.486023 3.879071 4.323131 2.179414 15 H 4.113973 2.772627 2.731345 3.825315 2.172432 16 C 3.498672 2.985134 3.586525 3.899973 2.527175 17 H 4.219250 3.914214 4.324943 4.903012 3.478706 18 H 4.047400 3.563465 4.365213 4.280015 2.904219 19 C 4.147519 5.112632 5.610417 5.879852 5.310601 20 H 4.680062 5.860764 6.217653 6.644241 6.195871 21 H 4.630893 5.148078 5.598645 6.032451 5.069184 22 C 4.859341 5.876217 6.582258 6.460230 5.977332 23 H 5.665051 6.367619 7.105331 6.995962 6.206963 24 H 5.498452 6.768861 7.422796 7.320437 6.997627 25 C 4.380388 5.422472 6.293217 5.762803 5.600132 26 H 4.415733 5.009340 5.968228 5.336757 4.935037 27 H 5.322998 6.421775 7.325215 6.666340 6.584186 28 C 3.265572 4.741190 5.555863 4.912133 5.326265 29 H 3.970982 5.623373 6.411278 5.657734 6.312433 30 H 2.858202 4.055237 4.970067 4.058535 4.634941 11 12 13 14 15 11 H 0.000000 12 H 1.770016 0.000000 13 C 2.179869 2.173174 0.000000 14 H 2.498582 2.521323 1.104980 0.000000 15 H 2.520357 3.088639 1.107327 1.770562 0.000000 16 C 3.489474 2.779372 1.535248 2.176614 2.173453 17 H 4.324848 3.826932 2.173929 2.570072 2.428374 18 H 3.872307 2.719360 2.180200 2.438075 3.080598 19 C 6.346695 5.459358 4.476882 5.084506 4.730263 20 H 7.199333 6.445795 5.324738 5.965304 5.403120 21 H 6.033508 5.274218 3.978065 4.419940 4.190484 22 C 7.060569 5.834477 5.318266 5.794467 5.826144 23 H 7.248376 5.993291 5.405971 5.676283 5.979217 24 H 8.086308 6.881514 6.349170 6.859595 6.781180 25 C 6.695181 5.241199 5.331527 5.855369 6.023623 26 H 5.996721 4.438189 4.711767 5.108517 5.544050 27 H 7.665558 6.124477 6.366373 6.824871 7.098709 28 C 6.402220 5.068118 5.375165 6.126504 5.965170 29 H 7.364693 6.013842 6.452958 7.212099 7.029195 30 H 5.666357 4.268597 4.955974 5.705848 5.636260 16 17 18 19 20 16 C 0.000000 17 H 1.109789 0.000000 18 H 1.110059 1.771881 0.000000 19 C 3.004622 2.650289 3.205694 0.000000 20 H 3.938571 3.443049 4.266321 1.102937 0.000000 21 H 2.579692 1.889217 2.821628 1.102610 1.767445 22 C 3.785945 3.650622 3.510325 1.577634 2.213236 23 H 3.914452 3.653356 3.446912 2.194022 2.854167 24 H 4.817079 4.605460 4.608930 2.181051 2.292096 25 C 3.922084 4.217149 3.444887 2.681703 3.461217 26 H 3.415765 3.859716 2.700690 3.082018 4.055958 27 H 4.974130 5.241617 4.393062 3.576797 4.207115 28 C 4.142613 4.644531 3.955952 3.160769 3.788539 29 H 5.242275 5.723915 5.032725 4.006907 4.452528 30 H 3.947863 4.682182 3.714431 3.810164 4.578279 21 22 23 24 25 21 H 0.000000 22 C 2.227170 0.000000 23 H 2.334161 1.102768 0.000000 24 H 2.957684 1.104679 1.773293 0.000000 25 C 3.365891 1.562764 2.173009 2.176922 0.000000 26 H 3.460450 2.175839 2.370458 3.050785 1.104883 27 H 4.266791 2.174933 2.572302 2.372459 1.101975 28 C 4.032416 2.683337 3.577700 3.089653 1.581422 29 H 4.965073 3.350017 4.258388 3.441751 2.231927 30 H 4.510437 3.470854 4.213305 4.066488 2.213757 26 27 28 29 30 26 H 0.000000 27 H 1.776520 0.000000 28 C 2.179476 2.198223 0.000000 29 H 2.973475 2.347868 1.100431 0.000000 30 H 2.288335 2.841865 1.102614 1.772814 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718361 1.095780 -0.799618 2 6 0 1.262663 1.116160 -0.577384 3 6 0 0.513575 0.002925 -0.435257 4 6 0 -0.877404 0.009554 -0.878443 5 1 0 -2.542570 1.226832 -1.492841 6 1 0 0.843356 2.025843 -1.006509 7 6 0 2.708628 1.206378 -0.198853 8 1 0 3.316450 1.219860 -1.129141 9 1 0 2.907467 2.173094 0.305493 10 6 0 3.162775 0.047806 0.701838 11 1 0 4.265821 0.012638 0.750242 12 1 0 2.811237 0.220889 1.737042 13 6 0 2.608385 -1.284700 0.183099 14 1 0 2.965156 -2.119801 0.812624 15 1 0 2.994727 -1.476664 -0.836736 16 6 0 1.073473 -1.265554 0.157304 17 1 0 0.701408 -2.147738 -0.403901 18 1 0 0.675642 -1.370657 1.188281 19 6 0 -1.728084 -1.227374 -0.927857 20 1 0 -2.308400 -1.326785 -1.860499 21 1 0 -1.140538 -2.154582 -0.823815 22 6 0 -2.702571 -1.030337 0.297084 23 1 0 -2.708216 -1.957395 0.894269 24 1 0 -3.722625 -0.902667 -0.107275 25 6 0 -2.408074 0.163130 1.262039 26 1 0 -1.606250 -0.147041 1.956042 27 1 0 -3.310571 0.346345 1.867249 28 6 0 -1.952860 1.527673 0.605001 29 1 0 -2.735685 2.296115 0.692349 30 1 0 -1.059283 1.913064 1.123412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7989683 0.6147215 0.5480039 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6014607973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_Extension_Products_From_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000136 -0.000111 0.000062 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669718238134E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0015 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 -0.000012013 -0.000008105 -0.000076940 2 6 -0.000024529 0.000004479 0.000024795 3 6 -0.000041803 -0.000033746 0.000070417 4 6 0.000090113 -0.000023728 -0.000104116 5 1 -0.000015698 -0.000024786 0.000003926 6 1 -0.000020342 0.000025202 -0.000058098 7 6 0.000002988 0.000028357 -0.000027777 8 1 -0.000005931 -0.000025389 0.000017664 9 1 0.000019133 -0.000015731 0.000027573 10 6 0.000013823 -0.000027265 0.000015295 11 1 -0.000005119 0.000001550 0.000006566 12 1 -0.000010995 0.000000672 -0.000013358 13 6 -0.000019460 0.000037155 0.000022509 14 1 0.000002989 -0.000005400 -0.000028545 15 1 -0.000002358 -0.000008873 -0.000005339 16 6 -0.000020963 0.000064275 -0.000084522 17 1 -0.000004536 -0.000037762 0.000032918 18 1 0.000018758 -0.000000805 0.000048045 19 6 0.000027482 0.000082708 -0.000054493 20 1 -0.000014101 -0.000009671 0.000036492 21 1 -0.000032284 0.000036712 -0.000005017 22 6 0.000010416 0.000024292 0.000035647 23 1 0.000012466 -0.000000458 0.000005487 24 1 0.000014807 -0.000004688 0.000001761 25 6 0.000025436 0.000000570 0.000073048 26 1 -0.000001175 0.000000832 0.000001383 27 1 0.000003157 0.000002801 0.000012389 28 6 0.000019725 -0.000071505 0.000005922 29 1 -0.000016816 0.000014168 0.000001743 30 1 -0.000013172 -0.000025860 0.000014625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104116 RMS 0.000032644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108030 RMS 0.000021218 Search for a local minimum. Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.11D-06 DEPred=-1.49D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 5.0454D-01 9.3447D-02 Trust test= 1.42D+00 RLast= 3.11D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.00324 0.00515 0.00575 0.01127 Eigenvalues --- 0.01270 0.01500 0.01555 0.01732 0.01849 Eigenvalues --- 0.02458 0.02666 0.02891 0.03152 0.03668 Eigenvalues --- 0.04110 0.04190 0.04722 0.04861 0.04975 Eigenvalues --- 0.05169 0.05240 0.05450 0.05719 0.05917 Eigenvalues --- 0.06074 0.06799 0.07269 0.07425 0.07532 Eigenvalues --- 0.07927 0.07974 0.07981 0.08038 0.08988 Eigenvalues --- 0.09022 0.09468 0.09521 0.09555 0.10946 Eigenvalues --- 0.11844 0.12197 0.12527 0.13666 0.16007 Eigenvalues --- 0.16504 0.18638 0.19119 0.19521 0.22122 Eigenvalues --- 0.22653 0.23186 0.24692 0.25090 0.25974 Eigenvalues --- 0.26006 0.27938 0.28081 0.28308 0.30946 Eigenvalues --- 0.31806 0.32101 0.32502 0.32563 0.32737 Eigenvalues --- 0.32776 0.32880 0.32962 0.33118 0.33143 Eigenvalues --- 0.33166 0.33195 0.33284 0.33364 0.33386 Eigenvalues --- 0.33429 0.33457 0.33621 0.34802 0.34965 Eigenvalues --- 0.35517 0.39874 0.49550 0.55553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.29608852D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39930 -0.22685 -0.39226 0.19372 0.02609 Iteration 1 RMS(Cart)= 0.00204614 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60022 0.00004 0.00006 -0.00012 -0.00005 2.60017 R2 2.05020 -0.00001 0.00004 -0.00008 -0.00004 2.05016 R3 2.81212 0.00008 0.00011 0.00007 0.00017 2.81230 R4 2.54982 0.00001 0.00010 -0.00012 -0.00003 2.54979 R5 2.05927 0.00001 0.00004 -0.00002 0.00003 2.05930 R6 2.82970 -0.00002 -0.00002 0.00004 0.00001 2.82971 R7 2.75879 0.00011 0.00014 0.00014 0.00028 2.75907 R8 2.84945 0.00003 0.00006 0.00001 0.00007 2.84952 R9 2.83842 0.00008 0.00017 0.00009 0.00025 2.83868 R10 2.10012 -0.00002 0.00006 -0.00009 -0.00003 2.10008 R11 2.09448 0.00002 0.00008 0.00004 0.00012 2.09460 R12 2.90292 -0.00001 -0.00002 0.00009 0.00007 2.90298 R13 2.08752 0.00001 0.00007 0.00000 0.00007 2.08759 R14 2.09170 -0.00002 0.00003 -0.00010 -0.00007 2.09163 R15 2.89813 0.00003 0.00006 0.00005 0.00011 2.89824 R16 2.08811 -0.00002 0.00000 -0.00012 -0.00012 2.08799 R17 2.09255 0.00000 -0.00002 0.00002 0.00000 2.09254 R18 2.90120 0.00003 0.00001 -0.00003 -0.00002 2.90118 R19 2.09720 -0.00005 -0.00010 -0.00016 -0.00026 2.09694 R20 2.09771 0.00005 0.00011 0.00016 0.00027 2.09797 R21 2.08425 -0.00004 -0.00017 -0.00010 -0.00027 2.08398 R22 2.08363 0.00005 0.00023 0.00009 0.00032 2.08395 R23 2.98130 0.00009 -0.00003 0.00020 0.00017 2.98146 R24 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08392 R25 2.08754 0.00001 -0.00002 0.00007 0.00004 2.08758 R26 2.95320 0.00006 0.00006 0.00011 0.00016 2.95336 R27 2.08793 0.00000 -0.00004 0.00001 -0.00003 2.08790 R28 2.08243 0.00001 0.00000 0.00001 0.00001 2.08244 R29 2.98845 0.00008 0.00007 0.00025 0.00032 2.98878 R30 2.07951 -0.00002 -0.00011 -0.00006 -0.00017 2.07935 R31 2.08364 0.00003 0.00006 0.00006 0.00013 2.08376 A1 2.12123 0.00001 0.00002 0.00018 0.00020 2.12143 A2 1.96005 -0.00001 0.00000 0.00004 0.00004 1.96009 A3 2.03570 -0.00001 0.00011 -0.00004 0.00007 2.03577 A4 2.11367 0.00000 -0.00002 -0.00008 -0.00011 2.11355 A5 2.16418 0.00002 0.00011 0.00019 0.00032 2.16450 A6 2.00514 -0.00001 -0.00010 -0.00009 -0.00020 2.00494 A7 2.08660 0.00000 0.00011 -0.00004 0.00006 2.08666 A8 2.12859 -0.00002 -0.00024 -0.00013 -0.00036 2.12822 A9 2.06793 0.00002 0.00014 0.00018 0.00031 2.06825 A10 2.17550 -0.00003 -0.00034 -0.00012 -0.00046 2.17503 A11 1.88161 0.00005 -0.00005 0.00031 0.00026 1.88188 A12 2.14822 -0.00003 -0.00038 -0.00013 -0.00051 2.14771 A13 1.89364 0.00001 0.00009 0.00007 0.00016 1.89380 A14 1.91858 -0.00002 -0.00021 -0.00021 -0.00042 1.91816 A15 1.96954 0.00001 0.00013 0.00027 0.00041 1.96994 A16 1.84649 0.00000 0.00005 -0.00004 0.00001 1.84650 A17 1.91587 -0.00001 0.00002 0.00000 0.00002 1.91589 A18 1.91557 0.00000 -0.00009 -0.00010 -0.00020 1.91537 A19 1.92294 0.00000 -0.00008 0.00011 0.00002 1.92296 A20 1.91403 0.00001 0.00014 -0.00010 0.00004 1.91407 A21 1.92848 0.00000 -0.00011 0.00010 0.00000 1.92847 A22 1.85576 0.00000 0.00001 -0.00010 -0.00010 1.85567 A23 1.92636 0.00000 -0.00009 0.00012 0.00003 1.92639 A24 1.91495 0.00000 0.00014 -0.00013 0.00001 1.91496 A25 1.92541 0.00001 0.00022 0.00007 0.00029 1.92570 A26 1.91348 0.00000 -0.00006 0.00006 0.00000 1.91349 A27 1.93506 -0.00002 -0.00042 -0.00021 -0.00063 1.93443 A28 1.85567 0.00000 0.00007 -0.00001 0.00007 1.85574 A29 1.91963 0.00000 0.00017 0.00006 0.00022 1.91985 A30 1.91294 0.00001 0.00004 0.00004 0.00008 1.91302 A31 1.96962 0.00000 -0.00035 -0.00027 -0.00061 1.96901 A32 1.92357 -0.00001 0.00056 -0.00013 0.00042 1.92399 A33 1.88763 0.00001 -0.00039 0.00035 -0.00004 1.88759 A34 1.91109 0.00001 0.00045 0.00001 0.00046 1.91155 A35 1.91933 -0.00001 -0.00011 0.00011 0.00000 1.91933 A36 1.84860 -0.00001 -0.00015 -0.00005 -0.00020 1.84840 A37 1.98235 0.00000 0.00022 -0.00004 0.00019 1.98254 A38 1.96883 0.00001 -0.00042 0.00002 -0.00041 1.96842 A39 1.79408 -0.00002 -0.00004 -0.00007 -0.00011 1.79397 A40 1.85914 -0.00001 0.00013 0.00000 0.00013 1.85927 A41 1.92071 0.00001 0.00023 -0.00013 0.00010 1.92081 A42 1.94004 0.00001 -0.00013 0.00023 0.00010 1.94014 A43 1.89509 0.00001 0.00009 0.00006 0.00015 1.89524 A44 1.87611 0.00000 0.00003 -0.00001 0.00002 1.87613 A45 2.04700 0.00001 -0.00003 0.00006 0.00003 2.04703 A46 1.86571 0.00000 -0.00006 -0.00004 -0.00010 1.86561 A47 1.88451 -0.00001 0.00007 -0.00002 0.00005 1.88456 A48 1.88785 0.00000 -0.00011 -0.00006 -0.00017 1.88768 A49 1.88621 -0.00001 0.00005 -0.00005 0.00000 1.88622 A50 1.88783 0.00000 0.00001 0.00001 0.00001 1.88784 A51 2.04503 0.00001 -0.00004 0.00001 -0.00003 2.04501 A52 1.87135 0.00000 0.00002 -0.00003 -0.00001 1.87133 A53 1.86952 -0.00001 -0.00003 -0.00002 -0.00005 1.86947 A54 1.89702 0.00001 0.00000 0.00008 0.00007 1.89709 A55 1.75900 0.00001 -0.00005 0.00016 0.00011 1.75911 A56 1.97109 -0.00001 0.00026 -0.00019 0.00007 1.97117 A57 2.00151 0.00001 -0.00009 0.00007 -0.00003 2.00149 A58 1.94421 0.00001 0.00012 -0.00002 0.00010 1.94431 A59 1.91721 -0.00002 -0.00021 0.00008 -0.00014 1.91708 A60 1.87038 0.00000 -0.00004 -0.00007 -0.00011 1.87027 D1 2.65871 0.00001 0.00176 -0.00067 0.00110 2.65980 D2 -0.88836 -0.00001 -0.00021 -0.00053 -0.00074 -0.88911 D3 -1.09175 0.00000 0.00201 -0.00039 0.00162 -1.09013 D4 1.64437 -0.00002 0.00003 -0.00026 -0.00022 1.64414 D5 -0.91747 0.00002 0.00011 0.00037 0.00048 -0.91698 D6 -2.99328 0.00001 -0.00012 0.00039 0.00027 -2.99301 D7 1.14023 0.00002 -0.00021 0.00059 0.00038 1.14060 D8 1.64733 0.00002 0.00032 0.00071 0.00103 1.64836 D9 -0.42848 0.00001 0.00008 0.00073 0.00081 -0.42766 D10 -2.57816 0.00001 -0.00001 0.00093 0.00092 -2.57724 D11 0.01357 -0.00003 -0.00153 -0.00031 -0.00184 0.01173 D12 -3.14038 -0.00003 -0.00107 -0.00028 -0.00135 3.14146 D13 -3.10576 -0.00004 -0.00078 -0.00134 -0.00213 -3.10788 D14 0.02348 -0.00003 -0.00032 -0.00131 -0.00163 0.02185 D15 1.86026 0.00002 0.00176 0.00295 0.00471 1.86497 D16 -2.41140 0.00002 0.00176 0.00283 0.00459 -2.40682 D17 -0.26679 0.00002 0.00158 0.00272 0.00431 -0.26248 D18 -1.26032 0.00002 0.00246 0.00198 0.00444 -1.25588 D19 0.75121 0.00002 0.00246 0.00185 0.00432 0.75552 D20 2.89582 0.00002 0.00229 0.00175 0.00404 2.89986 D21 -0.61045 0.00000 -0.00133 0.00011 -0.00123 -0.61168 D22 2.99592 0.00001 0.00086 -0.00015 0.00071 2.99663 D23 2.54306 -0.00001 -0.00178 0.00008 -0.00170 2.54137 D24 -0.13375 0.00001 0.00041 -0.00017 0.00024 -0.13351 D25 -0.29295 0.00001 -0.00155 -0.00095 -0.00250 -0.29545 D26 -2.43550 0.00000 -0.00229 -0.00067 -0.00297 -2.43847 D27 1.83432 0.00000 -0.00219 -0.00074 -0.00293 1.83138 D28 2.83642 0.00002 -0.00109 -0.00092 -0.00201 2.83440 D29 0.69386 0.00000 -0.00183 -0.00065 -0.00248 0.69138 D30 -1.31950 0.00001 -0.00173 -0.00071 -0.00244 -1.32195 D31 1.18998 0.00000 0.00038 -0.00040 -0.00001 1.18996 D32 -2.97542 0.00000 0.00040 -0.00042 -0.00001 -2.97544 D33 -0.88453 0.00000 0.00001 -0.00017 -0.00016 -0.88469 D34 -2.34932 -0.00003 -0.00155 -0.00026 -0.00181 -2.35113 D35 -0.23153 -0.00003 -0.00153 -0.00028 -0.00181 -0.23334 D36 1.85936 -0.00002 -0.00192 -0.00004 -0.00196 1.85740 D37 2.89803 0.00001 -0.00119 -0.00160 -0.00279 2.89524 D38 -1.34829 0.00000 -0.00115 -0.00172 -0.00287 -1.35116 D39 0.76477 0.00001 -0.00095 -0.00189 -0.00284 0.76193 D40 0.78357 -0.00001 -0.00141 -0.00188 -0.00329 0.78029 D41 2.82043 -0.00001 -0.00137 -0.00199 -0.00337 2.81707 D42 -1.34969 -0.00001 -0.00117 -0.00216 -0.00333 -1.35302 D43 -1.23886 -0.00001 -0.00143 -0.00177 -0.00320 -1.24206 D44 0.79800 -0.00001 -0.00139 -0.00189 -0.00328 0.79473 D45 2.91107 -0.00001 -0.00119 -0.00205 -0.00324 2.90782 D46 3.10767 -0.00001 -0.00087 -0.00014 -0.00102 3.10665 D47 1.06979 -0.00001 -0.00106 -0.00021 -0.00127 1.06852 D48 -1.04465 -0.00001 -0.00079 -0.00016 -0.00096 -1.04561 D49 0.97642 0.00000 -0.00063 -0.00042 -0.00106 0.97536 D50 -1.06146 0.00000 -0.00082 -0.00049 -0.00131 -1.06277 D51 3.10729 -0.00001 -0.00056 -0.00045 -0.00100 3.10628 D52 -1.06300 0.00000 -0.00067 -0.00029 -0.00096 -1.06397 D53 -3.10088 0.00000 -0.00086 -0.00036 -0.00122 -3.10209 D54 1.06787 -0.00001 -0.00060 -0.00031 -0.00091 1.06696 D55 0.79641 0.00001 0.00202 0.00161 0.00363 0.80004 D56 2.94591 0.00001 0.00282 0.00125 0.00408 2.94999 D57 -1.31288 0.00000 0.00283 0.00127 0.00410 -1.30879 D58 2.93065 0.00000 0.00213 0.00159 0.00372 2.93437 D59 -1.20303 0.00001 0.00293 0.00124 0.00417 -1.19886 D60 0.82136 0.00000 0.00294 0.00125 0.00419 0.82555 D61 -1.31835 0.00001 0.00234 0.00164 0.00398 -1.31437 D62 0.83115 0.00001 0.00314 0.00129 0.00443 0.83558 D63 2.85554 0.00000 0.00315 0.00130 0.00445 2.85999 D64 -2.28694 -0.00001 -0.00032 0.00015 -0.00018 -2.28712 D65 1.98377 -0.00001 -0.00032 0.00017 -0.00015 1.98363 D66 -0.14606 -0.00001 -0.00017 0.00021 0.00004 -0.14602 D67 1.87913 0.00000 -0.00068 0.00030 -0.00038 1.87875 D68 -0.13334 0.00000 -0.00067 0.00032 -0.00035 -0.13369 D69 -2.26317 0.00000 -0.00053 0.00036 -0.00016 -2.26334 D70 -0.17622 -0.00001 -0.00091 0.00024 -0.00067 -0.17689 D71 -2.18869 -0.00001 -0.00090 0.00026 -0.00064 -2.18933 D72 1.96466 -0.00001 -0.00076 0.00031 -0.00045 1.96422 D73 -1.40694 0.00000 0.00038 -0.00023 0.00015 -1.40678 D74 2.85563 0.00000 0.00033 -0.00017 0.00016 2.85579 D75 0.70542 -0.00001 0.00036 -0.00029 0.00007 0.70549 D76 0.73936 0.00000 0.00055 -0.00013 0.00042 0.73979 D77 -1.28126 0.00001 0.00050 -0.00006 0.00043 -1.28083 D78 2.85172 -0.00001 0.00053 -0.00018 0.00034 2.85206 D79 2.75249 -0.00001 0.00046 -0.00021 0.00024 2.75274 D80 0.73187 0.00000 0.00041 -0.00015 0.00025 0.73212 D81 -1.41834 -0.00002 0.00043 -0.00027 0.00016 -1.41817 D82 -0.17743 0.00001 -0.00028 -0.00002 -0.00030 -0.17772 D83 1.91775 0.00001 0.00005 -0.00016 -0.00010 1.91764 D84 -2.29580 0.00000 -0.00005 -0.00021 -0.00026 -2.29607 D85 1.94364 0.00000 -0.00026 -0.00009 -0.00035 1.94329 D86 -2.24437 0.00000 0.00007 -0.00023 -0.00016 -2.24452 D87 -0.17473 -0.00001 -0.00003 -0.00029 -0.00032 -0.17505 D88 -2.32294 0.00000 -0.00026 -0.00010 -0.00035 -2.32329 D89 -0.22776 0.00000 0.00008 -0.00024 -0.00016 -0.22792 D90 1.84187 -0.00001 -0.00003 -0.00030 -0.00032 1.84155 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.009601 0.001800 NO RMS Displacement 0.002047 0.001200 NO Predicted change in Energy=-7.518682D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.690146 -0.963818 -0.964289 2 6 0 -1.291244 -0.947956 -0.746618 3 6 0 -0.514152 0.099035 -0.399450 4 6 0 0.877805 0.139560 -0.838219 5 1 0 2.513727 -0.984700 -1.670183 6 1 0 -0.894479 -1.770767 -1.340825 7 6 0 -2.739674 -1.071599 -0.387418 8 1 0 -3.346049 -0.898806 -1.302556 9 1 0 -2.962298 -2.109852 -0.069524 10 6 0 -3.167890 -0.088886 0.712943 11 1 0 -4.269908 -0.034786 0.767731 12 1 0 -2.825329 -0.460057 1.697822 13 6 0 -2.577429 1.301977 0.450187 14 1 0 -2.916057 2.015154 1.223199 15 1 0 -2.953396 1.689219 -0.516697 16 6 0 -1.043420 1.247512 0.421912 17 1 0 -0.645198 2.209494 0.038060 18 1 0 -0.648567 1.145109 1.454458 19 6 0 1.759994 1.341497 -0.654961 20 1 0 2.347235 1.598864 -1.552214 21 1 0 1.195260 2.247629 -0.379059 22 6 0 2.722951 0.893257 0.511661 23 1 0 2.749452 1.691600 1.271944 24 1 0 3.741461 0.816928 0.090739 25 6 0 2.393262 -0.451827 1.235924 26 1 0 1.595984 -0.256443 1.975456 27 1 0 3.287666 -0.768425 1.796430 28 6 0 1.906849 -1.657039 0.334647 29 1 0 2.669351 -2.448221 0.276555 30 1 0 1.001224 -2.109503 0.771707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.989368 0.000000 3 C 2.511499 1.349291 0.000000 4 C 1.375949 2.428138 1.460036 0.000000 5 H 1.084900 3.915626 3.457932 2.152293 0.000000 6 H 2.733722 1.089735 2.127674 2.653857 3.513154 7 C 4.468524 1.497419 2.514653 3.841391 5.408444 8 H 5.047961 2.129250 3.135431 4.374329 5.871925 9 H 4.874344 2.144966 3.313827 4.516319 5.815060 10 C 5.213360 2.527869 2.883584 4.338887 6.225957 11 H 6.275766 3.464040 3.935216 5.395222 7.270727 12 H 5.265940 2.926901 3.170595 4.528161 6.334368 13 C 5.034557 2.854612 2.534968 3.866503 5.970320 14 H 5.905632 3.911549 3.474716 4.707514 6.844950 15 H 5.366696 3.125748 2.914163 4.145229 6.194337 16 C 3.779407 2.499392 1.507899 2.550802 4.691794 17 H 4.065518 3.317014 2.159311 2.715148 4.806222 18 H 3.970830 3.104624 2.132912 2.932117 4.929460 19 C 2.327023 3.815763 2.603985 1.502163 2.647637 20 H 2.710122 4.513735 3.430144 2.190567 2.591610 21 H 3.301636 4.065656 2.745717 2.180725 3.722004 22 C 2.587246 4.592068 3.455394 2.407239 2.886337 23 H 3.629615 5.231545 3.997615 3.219422 3.984252 24 H 2.914109 5.398528 4.343489 3.085825 2.802507 25 C 2.365891 4.213336 3.380969 2.635985 2.957013 26 H 3.025119 4.027898 3.196751 2.930762 3.829268 27 H 3.195593 5.240777 4.475287 3.684188 3.558534 28 C 1.488203 3.449598 3.079600 2.379561 2.199928 29 H 2.168406 4.357062 4.132818 3.339007 2.440471 30 H 2.191094 2.984948 2.923288 2.768642 3.084749 6 7 8 9 10 6 H 0.000000 7 C 2.191475 0.000000 8 H 2.602301 1.111317 0.000000 9 H 2.450930 1.108416 1.770385 0.000000 10 C 3.495008 1.536193 2.179437 2.176885 0.000000 11 H 4.342023 2.179672 2.426136 2.591668 1.104705 12 H 3.831385 2.174752 3.076673 2.421590 1.106844 13 C 3.934692 2.522255 2.916561 3.472579 1.533683 14 H 4.999420 3.486151 3.880141 4.323072 2.179625 15 H 4.109724 2.772095 2.733062 3.825309 2.172482 16 C 3.498491 2.985058 3.589230 3.898140 2.526664 17 H 4.219709 3.915793 4.330517 4.902783 3.478792 18 H 4.046778 3.560763 4.365217 4.274418 2.901650 19 C 4.147629 5.112888 5.613378 5.878315 5.310480 20 H 4.680578 5.862147 6.222071 6.644101 6.196454 21 H 4.630282 5.147917 5.601463 6.030650 5.068416 22 C 4.859479 5.874460 6.582980 6.455888 5.975544 23 H 5.665049 6.365473 7.105869 6.991041 6.204638 24 H 5.498862 6.767591 7.424137 7.316564 6.996197 25 C 4.380466 5.419076 6.291531 5.756324 5.597468 26 H 4.415122 5.004556 5.965038 5.328696 4.931177 27 H 5.323289 6.417939 7.323038 6.659074 6.581027 28 C 3.266126 4.738596 5.554123 4.906830 5.324958 29 H 3.971869 5.620809 6.409314 5.652409 6.311123 30 H 2.858535 4.051559 4.966602 4.051811 4.633342 11 12 13 14 15 11 H 0.000000 12 H 1.769953 0.000000 13 C 2.179967 2.173203 0.000000 14 H 2.498523 2.521938 1.104916 0.000000 15 H 2.520943 3.088670 1.107327 1.770555 0.000000 16 C 3.489141 2.778298 1.535236 2.176719 2.173500 17 H 4.325245 3.825479 2.174156 2.568877 2.430272 18 H 3.870124 2.715525 2.180292 2.439666 3.081192 19 C 6.346489 5.459521 4.476176 5.083971 4.728221 20 H 7.199829 6.446496 5.324478 5.964768 5.401587 21 H 6.032628 5.273531 3.976818 4.418620 4.188330 22 C 7.058818 5.832825 5.316470 5.793389 5.823400 23 H 7.246106 5.990757 5.403956 5.674950 5.976764 24 H 8.084910 6.880126 6.347664 6.858627 6.778715 25 C 6.692605 5.238998 5.329257 5.854488 6.020175 26 H 5.993032 4.434698 4.708768 5.107305 5.540152 27 H 7.662466 6.121562 6.363825 6.823716 7.095169 28 C 6.400906 5.067989 5.373813 6.126577 5.961896 29 H 7.363371 6.013676 6.451575 7.212117 7.025876 30 H 5.664742 4.268590 4.954627 5.706289 5.632876 16 17 18 19 20 16 C 0.000000 17 H 1.109654 0.000000 18 H 1.110200 1.771753 0.000000 19 C 3.004599 2.649272 3.207706 0.000000 20 H 3.939183 3.443325 4.268582 1.102793 0.000000 21 H 2.579433 1.887518 2.824363 1.102780 1.767551 22 C 3.784059 3.647081 3.509904 1.577723 2.213283 23 H 3.912242 3.648880 3.446519 2.194211 2.854163 24 H 4.815617 4.602694 4.608663 2.181159 2.292288 25 C 3.919330 4.213045 3.442482 2.681880 3.461382 26 H 3.412013 3.854510 2.696998 3.082110 4.055982 27 H 4.971077 5.237107 4.390044 3.576991 4.207361 28 C 4.141028 4.642303 3.954258 3.161029 3.788811 29 H 5.240633 5.721662 5.030711 4.007070 4.452758 30 H 3.946197 4.680030 3.712204 3.810579 4.578684 21 22 23 24 25 21 H 0.000000 22 C 2.227453 0.000000 23 H 2.334629 1.102762 0.000000 24 H 2.958168 1.104701 1.773240 0.000000 25 C 3.366072 1.562851 2.173119 2.176885 0.000000 26 H 3.460447 2.175904 2.370714 3.050795 1.104868 27 H 4.267025 2.175022 2.572252 2.372479 1.101980 28 C 4.032637 2.683536 3.577972 3.089629 1.581592 29 H 4.965257 3.350168 4.258560 3.441678 2.232085 30 H 4.510711 3.471100 4.213659 4.066524 2.213856 26 27 28 29 30 26 H 0.000000 27 H 1.776503 0.000000 28 C 2.179578 2.198432 0.000000 29 H 2.973595 2.348202 1.100342 0.000000 30 H 2.288358 2.841895 1.102680 1.772725 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718619 1.095766 -0.800264 2 6 0 1.262443 1.115623 -0.578461 3 6 0 0.513001 0.002682 -0.436031 4 6 0 -0.877962 0.009390 -0.879743 5 1 0 -2.543291 1.227249 -1.492822 6 1 0 0.843907 2.024635 -1.009794 7 6 0 2.707625 1.206862 -0.197165 8 1 0 3.317179 1.223799 -1.126241 9 1 0 2.903787 2.172690 0.310065 10 6 0 3.162316 0.046970 0.701610 11 1 0 4.265427 0.011741 0.749359 12 1 0 2.811457 0.218541 1.737257 13 6 0 2.607592 -1.284835 0.181265 14 1 0 2.965395 -2.121106 0.808535 15 1 0 2.992281 -1.474700 -0.839586 16 6 0 1.072656 -1.265238 0.158045 17 1 0 0.698911 -2.148316 -0.400365 18 1 0 0.676506 -1.367854 1.190072 19 6 0 -1.728664 -1.227743 -0.927688 20 1 0 -2.310127 -1.327689 -1.859388 21 1 0 -1.140439 -2.154763 -0.824007 22 6 0 -2.701486 -1.030321 0.298629 23 1 0 -2.706510 -1.957171 0.896130 24 1 0 -3.722118 -0.902659 -0.104332 25 6 0 -2.405726 0.163563 1.262822 26 1 0 -1.602811 -0.146246 1.955700 27 1 0 -3.307335 0.346809 1.869354 28 6 0 -1.951594 1.528081 0.604576 29 1 0 -2.734302 2.296434 0.692643 30 1 0 -1.057420 1.913808 1.121848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7983361 0.6150269 0.5482765 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6228811650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_Extension_Products_From_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 -0.000114 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669708766270E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0015 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 0.000015657 -0.000011372 -0.000050842 2 6 -0.000007715 -0.000014219 0.000017838 3 6 -0.000004708 -0.000010617 0.000050570 4 6 0.000080286 0.000037177 0.000018522 5 1 -0.000017818 -0.000014048 0.000008505 6 1 -0.000014575 0.000009915 -0.000036738 7 6 -0.000013333 0.000024338 -0.000032409 8 1 -0.000000652 -0.000017869 0.000019713 9 1 0.000012501 -0.000004949 0.000013878 10 6 -0.000010541 0.000004390 -0.000010631 11 1 0.000015602 -0.000000264 -0.000002177 12 1 -0.000005463 -0.000001041 -0.000001344 13 6 -0.000005981 -0.000002448 0.000019611 14 1 -0.000001033 -0.000007197 -0.000009919 15 1 -0.000001398 0.000001287 -0.000002020 16 6 0.000013479 0.000000519 -0.000003634 17 1 -0.000000224 -0.000002644 -0.000009574 18 1 -0.000003933 0.000012171 -0.000006294 19 6 -0.000071459 0.000029133 0.000016063 20 1 0.000011513 -0.000004916 -0.000000722 21 1 0.000022789 -0.000013240 -0.000014766 22 6 -0.000003447 -0.000024498 0.000003238 23 1 -0.000006266 -0.000004475 -0.000002747 24 1 0.000000436 0.000001003 -0.000006491 25 6 0.000006779 -0.000014322 -0.000005027 26 1 -0.000002563 -0.000000052 -0.000000658 27 1 -0.000005664 -0.000000402 -0.000004101 28 6 -0.000029806 0.000030834 0.000035607 29 1 0.000015654 0.000005024 -0.000004396 30 1 0.000011882 -0.000007218 0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080286 RMS 0.000019177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030514 RMS 0.000008152 Search for a local minimum. Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.47D-07 DEPred=-7.52D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.12D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00112 0.00325 0.00460 0.00589 0.00868 Eigenvalues --- 0.01275 0.01480 0.01605 0.01761 0.01923 Eigenvalues --- 0.02504 0.02668 0.02921 0.03203 0.03674 Eigenvalues --- 0.04130 0.04190 0.04721 0.04863 0.04978 Eigenvalues --- 0.05237 0.05342 0.05464 0.05721 0.05911 Eigenvalues --- 0.06063 0.06805 0.07280 0.07421 0.07530 Eigenvalues --- 0.07916 0.07974 0.07997 0.08033 0.08988 Eigenvalues --- 0.09034 0.09469 0.09524 0.09567 0.10947 Eigenvalues --- 0.11758 0.12198 0.12525 0.13643 0.16011 Eigenvalues --- 0.16385 0.18653 0.19122 0.19395 0.22172 Eigenvalues --- 0.22637 0.23179 0.24772 0.25126 0.26003 Eigenvalues --- 0.26164 0.27931 0.28088 0.28309 0.30984 Eigenvalues --- 0.32052 0.32127 0.32499 0.32610 0.32730 Eigenvalues --- 0.32762 0.32881 0.32962 0.33112 0.33142 Eigenvalues --- 0.33181 0.33197 0.33347 0.33385 0.33404 Eigenvalues --- 0.33456 0.33570 0.33817 0.34860 0.35174 Eigenvalues --- 0.35643 0.39591 0.49717 0.55723 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.96959901D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20800 -0.13415 -0.14221 0.05663 0.01173 Iteration 1 RMS(Cart)= 0.00091239 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60017 0.00001 -0.00005 0.00004 0.00000 2.60016 R2 2.05016 -0.00002 -0.00004 -0.00003 -0.00007 2.05009 R3 2.81230 0.00001 0.00001 0.00005 0.00006 2.81236 R4 2.54979 0.00002 -0.00003 0.00006 0.00003 2.54982 R5 2.05930 0.00001 0.00000 0.00003 0.00003 2.05933 R6 2.82971 0.00000 0.00001 -0.00002 -0.00001 2.82970 R7 2.75907 0.00003 0.00010 0.00001 0.00011 2.75918 R8 2.84952 0.00000 0.00000 -0.00001 -0.00001 2.84951 R9 2.83868 -0.00003 0.00000 -0.00009 -0.00009 2.83858 R10 2.10008 -0.00002 -0.00002 -0.00005 -0.00007 2.10001 R11 2.09460 0.00001 0.00004 0.00001 0.00005 2.09465 R12 2.90298 -0.00001 0.00003 -0.00004 -0.00001 2.90297 R13 2.08759 -0.00002 0.00002 -0.00006 -0.00004 2.08755 R14 2.09163 0.00000 -0.00002 0.00000 -0.00002 2.09161 R15 2.89824 0.00000 0.00003 -0.00003 0.00000 2.89824 R16 2.08799 -0.00001 -0.00003 -0.00003 -0.00006 2.08793 R17 2.09254 0.00000 0.00000 0.00001 0.00001 2.09255 R18 2.90118 0.00001 -0.00001 0.00004 0.00004 2.90121 R19 2.09694 0.00000 -0.00010 0.00005 -0.00004 2.09690 R20 2.09797 -0.00001 0.00009 -0.00007 0.00002 2.09800 R21 2.08398 0.00001 -0.00009 0.00005 -0.00004 2.08394 R22 2.08395 -0.00003 0.00005 -0.00008 -0.00003 2.08392 R23 2.98146 0.00000 0.00000 -0.00001 -0.00002 2.98145 R24 2.08392 -0.00001 -0.00002 -0.00001 -0.00002 2.08389 R25 2.08758 0.00000 0.00000 0.00001 0.00002 2.08760 R26 2.95336 -0.00001 0.00000 -0.00003 -0.00003 2.95334 R27 2.08790 0.00000 -0.00001 0.00001 0.00000 2.08790 R28 2.08244 -0.00001 -0.00001 -0.00002 -0.00002 2.08242 R29 2.98878 -0.00003 0.00001 -0.00010 -0.00009 2.98868 R30 2.07935 0.00001 -0.00006 0.00005 -0.00001 2.07934 R31 2.08376 -0.00001 0.00003 -0.00003 0.00000 2.08376 A1 2.12143 0.00001 0.00010 0.00004 0.00015 2.12158 A2 1.96009 -0.00001 0.00000 -0.00008 -0.00009 1.96000 A3 2.03577 0.00000 0.00004 0.00000 0.00005 2.03582 A4 2.11355 0.00001 -0.00003 0.00003 0.00000 2.11356 A5 2.16450 0.00000 0.00004 0.00007 0.00012 2.16462 A6 2.00494 -0.00001 -0.00001 -0.00011 -0.00012 2.00482 A7 2.08666 0.00000 0.00001 -0.00001 0.00000 2.08666 A8 2.12822 0.00000 -0.00003 -0.00002 -0.00004 2.12818 A9 2.06825 0.00000 0.00002 0.00003 0.00004 2.06828 A10 2.17503 -0.00001 -0.00021 0.00000 -0.00021 2.17482 A11 1.88188 0.00002 0.00008 0.00011 0.00019 1.88207 A12 2.14771 -0.00001 -0.00013 0.00000 -0.00013 2.14758 A13 1.89380 0.00001 0.00011 0.00012 0.00023 1.89403 A14 1.91816 -0.00001 -0.00010 -0.00018 -0.00027 1.91788 A15 1.96994 0.00000 -0.00003 0.00012 0.00010 1.97004 A16 1.84650 0.00000 0.00000 0.00000 0.00000 1.84650 A17 1.91589 -0.00001 0.00002 0.00006 0.00007 1.91596 A18 1.91537 0.00000 -0.00001 -0.00012 -0.00013 1.91524 A19 1.92296 0.00000 0.00005 -0.00007 -0.00002 1.92293 A20 1.91407 0.00000 0.00002 -0.00001 0.00001 1.91408 A21 1.92847 0.00000 -0.00009 0.00014 0.00005 1.92852 A22 1.85567 0.00000 -0.00002 -0.00003 -0.00005 1.85562 A23 1.92639 0.00000 0.00003 -0.00003 -0.00001 1.92638 A24 1.91496 0.00000 0.00002 0.00000 0.00001 1.91497 A25 1.92570 0.00000 0.00009 -0.00003 0.00006 1.92576 A26 1.91349 0.00000 -0.00002 -0.00002 -0.00005 1.91344 A27 1.93443 0.00000 -0.00010 0.00004 -0.00006 1.93437 A28 1.85574 0.00000 0.00000 -0.00002 -0.00002 1.85572 A29 1.91985 0.00000 0.00003 0.00006 0.00009 1.91995 A30 1.91302 0.00000 0.00001 -0.00003 -0.00002 1.91300 A31 1.96901 0.00000 -0.00003 -0.00013 -0.00015 1.96886 A32 1.92399 0.00000 0.00000 -0.00004 -0.00004 1.92395 A33 1.88759 0.00001 0.00001 0.00013 0.00014 1.88773 A34 1.91155 0.00000 0.00005 0.00001 0.00005 1.91161 A35 1.91933 0.00000 0.00000 0.00003 0.00003 1.91936 A36 1.84840 0.00000 -0.00003 0.00000 -0.00003 1.84837 A37 1.98254 0.00000 0.00002 0.00001 0.00003 1.98257 A38 1.96842 0.00001 0.00000 0.00012 0.00012 1.96855 A39 1.79397 -0.00002 -0.00011 -0.00013 -0.00023 1.79374 A40 1.85927 0.00000 0.00004 0.00001 0.00005 1.85932 A41 1.92081 0.00000 -0.00002 -0.00005 -0.00007 1.92074 A42 1.94014 0.00001 0.00008 0.00003 0.00011 1.94025 A43 1.89524 -0.00001 0.00002 -0.00005 -0.00003 1.89521 A44 1.87613 -0.00001 -0.00001 -0.00003 -0.00004 1.87609 A45 2.04703 0.00002 0.00002 0.00003 0.00005 2.04708 A46 1.86561 0.00000 -0.00001 0.00004 0.00004 1.86564 A47 1.88456 -0.00001 0.00001 -0.00003 -0.00002 1.88454 A48 1.88768 0.00000 -0.00004 0.00004 0.00000 1.88768 A49 1.88622 0.00000 0.00001 0.00002 0.00003 1.88624 A50 1.88784 0.00000 0.00001 0.00000 0.00000 1.88785 A51 2.04501 0.00000 -0.00002 0.00000 -0.00002 2.04499 A52 1.87133 0.00000 0.00000 0.00002 0.00002 1.87136 A53 1.86947 0.00000 -0.00002 0.00001 -0.00001 1.86946 A54 1.89709 0.00000 0.00001 -0.00004 -0.00002 1.89707 A55 1.75911 0.00001 0.00004 0.00004 0.00009 1.75920 A56 1.97117 -0.00001 -0.00003 -0.00008 -0.00011 1.97106 A57 2.00149 0.00001 0.00003 0.00009 0.00012 2.00161 A58 1.94431 0.00000 0.00001 -0.00010 -0.00009 1.94422 A59 1.91708 -0.00001 -0.00003 0.00003 0.00000 1.91707 A60 1.87027 0.00000 -0.00002 0.00001 -0.00001 1.87026 D1 2.65980 0.00000 0.00041 -0.00020 0.00020 2.66001 D2 -0.88911 0.00000 -0.00026 0.00007 -0.00019 -0.88930 D3 -1.09013 -0.00001 0.00065 -0.00027 0.00038 -1.08975 D4 1.64414 0.00000 -0.00001 0.00000 -0.00001 1.64413 D5 -0.91698 0.00001 0.00032 0.00026 0.00058 -0.91640 D6 -2.99301 0.00001 0.00029 0.00039 0.00068 -2.99233 D7 1.14060 0.00001 0.00033 0.00036 0.00069 1.14129 D8 1.64836 0.00001 0.00057 0.00022 0.00080 1.64916 D9 -0.42766 0.00001 0.00055 0.00035 0.00090 -0.42677 D10 -2.57724 0.00001 0.00058 0.00032 0.00090 -2.57633 D11 0.01173 -0.00001 -0.00082 -0.00013 -0.00095 0.01078 D12 3.14146 -0.00002 -0.00085 -0.00065 -0.00150 3.13996 D13 -3.10788 0.00000 -0.00091 0.00013 -0.00077 -3.10866 D14 0.02185 -0.00001 -0.00094 -0.00038 -0.00132 0.02053 D15 1.86497 0.00001 0.00077 0.00122 0.00199 1.86696 D16 -2.40682 0.00001 0.00079 0.00119 0.00197 -2.40484 D17 -0.26248 0.00001 0.00069 0.00098 0.00167 -0.26081 D18 -1.25588 0.00001 0.00069 0.00147 0.00216 -1.25372 D19 0.75552 0.00001 0.00071 0.00144 0.00214 0.75767 D20 2.89986 0.00001 0.00061 0.00123 0.00184 2.90170 D21 -0.61168 0.00000 -0.00011 0.00005 -0.00005 -0.61174 D22 2.99663 -0.00001 0.00061 -0.00028 0.00033 2.99697 D23 2.54137 0.00001 -0.00008 0.00055 0.00047 2.54184 D24 -0.13351 0.00000 0.00064 0.00022 0.00086 -0.13264 D25 -0.29545 0.00001 0.00047 -0.00032 0.00015 -0.29529 D26 -2.43847 0.00001 0.00043 -0.00021 0.00022 -2.43825 D27 1.83138 0.00001 0.00046 -0.00026 0.00020 1.83158 D28 2.83440 0.00000 0.00044 -0.00083 -0.00039 2.83402 D29 0.69138 0.00000 0.00040 -0.00072 -0.00032 0.69106 D30 -1.32195 0.00000 0.00043 -0.00077 -0.00034 -1.32229 D31 1.18996 -0.00001 -0.00033 -0.00031 -0.00064 1.18933 D32 -2.97544 0.00000 -0.00026 -0.00020 -0.00046 -2.97590 D33 -0.88469 0.00000 -0.00024 -0.00018 -0.00042 -0.88511 D34 -2.35113 -0.00001 -0.00100 -0.00005 -0.00105 -2.35218 D35 -0.23334 0.00000 -0.00094 0.00007 -0.00087 -0.23421 D36 1.85740 0.00000 -0.00091 0.00008 -0.00083 1.85657 D37 2.89524 0.00000 -0.00005 -0.00085 -0.00090 2.89435 D38 -1.35116 0.00000 -0.00003 -0.00093 -0.00096 -1.35212 D39 0.76193 0.00000 -0.00006 -0.00085 -0.00090 0.76103 D40 0.78029 -0.00001 -0.00019 -0.00112 -0.00131 0.77898 D41 2.81707 -0.00001 -0.00017 -0.00121 -0.00137 2.81569 D42 -1.35302 -0.00001 -0.00019 -0.00112 -0.00132 -1.35434 D43 -1.24206 0.00000 -0.00020 -0.00108 -0.00128 -1.24333 D44 0.79473 -0.00001 -0.00018 -0.00116 -0.00134 0.79338 D45 2.90782 -0.00001 -0.00021 -0.00108 -0.00129 2.90653 D46 3.10665 -0.00001 -0.00035 0.00009 -0.00026 3.10639 D47 1.06852 0.00000 -0.00040 0.00015 -0.00024 1.06828 D48 -1.04561 0.00000 -0.00032 0.00018 -0.00015 -1.04576 D49 0.97536 0.00000 -0.00038 0.00012 -0.00026 0.97510 D50 -1.06277 0.00000 -0.00042 0.00018 -0.00024 -1.06301 D51 3.10628 0.00000 -0.00034 0.00020 -0.00015 3.10614 D52 -1.06397 0.00000 -0.00038 0.00017 -0.00021 -1.06417 D53 -3.10209 0.00000 -0.00042 0.00023 -0.00019 -3.10228 D54 1.06696 0.00000 -0.00035 0.00025 -0.00010 1.06686 D55 0.80004 0.00000 0.00014 0.00038 0.00053 0.80057 D56 2.94999 -0.00001 0.00016 0.00025 0.00042 2.95040 D57 -1.30879 -0.00001 0.00015 0.00028 0.00042 -1.30836 D58 2.93437 0.00000 0.00021 0.00041 0.00062 2.93499 D59 -1.19886 0.00000 0.00022 0.00028 0.00051 -1.19836 D60 0.82555 0.00000 0.00021 0.00031 0.00052 0.82606 D61 -1.31437 0.00000 0.00024 0.00041 0.00064 -1.31373 D62 0.83558 0.00000 0.00025 0.00028 0.00053 0.83611 D63 2.85999 0.00000 0.00024 0.00030 0.00054 2.86053 D64 -2.28712 -0.00001 0.00009 0.00011 0.00020 -2.28692 D65 1.98363 0.00000 0.00009 0.00010 0.00019 1.98382 D66 -0.14602 -0.00001 0.00014 0.00004 0.00018 -0.14583 D67 1.87875 0.00000 0.00015 0.00019 0.00033 1.87908 D68 -0.13369 0.00000 0.00015 0.00018 0.00033 -0.13337 D69 -2.26334 0.00000 0.00020 0.00012 0.00032 -2.26302 D70 -0.17689 0.00000 0.00007 0.00019 0.00026 -0.17663 D71 -2.18933 0.00001 0.00007 0.00018 0.00025 -2.18908 D72 1.96422 0.00000 0.00012 0.00012 0.00024 1.96446 D73 -1.40678 0.00000 0.00010 0.00010 0.00020 -1.40658 D74 2.85579 0.00000 0.00008 0.00007 0.00016 2.85594 D75 0.70549 0.00000 0.00007 0.00013 0.00020 0.70569 D76 0.73979 0.00000 0.00015 0.00003 0.00018 0.73997 D77 -1.28083 0.00000 0.00014 0.00000 0.00014 -1.28069 D78 2.85206 0.00000 0.00012 0.00005 0.00018 2.85224 D79 2.75274 0.00000 0.00013 0.00008 0.00021 2.75295 D80 0.73212 0.00000 0.00011 0.00005 0.00017 0.73229 D81 -1.41817 0.00000 0.00010 0.00011 0.00021 -1.41796 D82 -0.17772 0.00001 -0.00024 -0.00017 -0.00042 -0.17814 D83 1.91764 0.00000 -0.00026 -0.00028 -0.00054 1.91711 D84 -2.29607 0.00000 -0.00029 -0.00031 -0.00060 -2.29667 D85 1.94329 0.00001 -0.00026 -0.00015 -0.00040 1.94289 D86 -2.24452 0.00000 -0.00027 -0.00026 -0.00052 -2.24505 D87 -0.17505 0.00000 -0.00030 -0.00028 -0.00059 -0.17564 D88 -2.32329 0.00001 -0.00025 -0.00014 -0.00039 -2.32368 D89 -0.22792 0.00000 -0.00027 -0.00025 -0.00051 -0.22843 D90 1.84155 0.00000 -0.00030 -0.00027 -0.00058 1.84098 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004469 0.001800 NO RMS Displacement 0.000912 0.001200 YES Predicted change in Energy=-1.579427D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.690184 -0.963528 -0.964953 2 6 0 -1.291013 -0.947654 -0.746672 3 6 0 -0.513858 0.099294 -0.399457 4 6 0 0.878043 0.139960 -0.838580 5 1 0 2.513726 -0.984539 -1.670832 6 1 0 -0.894606 -1.769909 -1.341915 7 6 0 -2.739110 -1.072024 -0.386411 8 1 0 -3.346394 -0.900884 -1.301212 9 1 0 -2.960414 -2.110169 -0.067160 10 6 0 -3.167459 -0.088669 0.713317 11 1 0 -4.269467 -0.034724 0.768066 12 1 0 -2.824890 -0.459172 1.698433 13 6 0 -2.577242 1.302140 0.449721 14 1 0 -2.916170 2.015811 1.222099 15 1 0 -2.953109 1.688582 -0.517528 16 6 0 -1.043201 1.247872 0.421709 17 1 0 -0.644996 2.209771 0.037696 18 1 0 -0.648464 1.145768 1.454341 19 6 0 1.760187 1.341790 -0.654817 20 1 0 2.348015 1.599098 -1.551679 21 1 0 1.195498 2.247996 -0.379127 22 6 0 2.722415 0.893061 0.512206 23 1 0 2.748497 1.691129 1.272773 24 1 0 3.741162 0.816821 0.091819 25 6 0 2.392256 -0.452235 1.235831 26 1 0 1.594424 -0.257130 1.974837 27 1 0 3.286262 -0.768977 1.796865 28 6 0 1.906576 -1.657155 0.333854 29 1 0 2.669426 -2.447989 0.275699 30 1 0 1.001002 -2.110181 0.770438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.989220 0.000000 3 C 2.511409 1.349307 0.000000 4 C 1.375946 2.428200 1.460093 0.000000 5 H 1.084863 3.915542 3.457941 2.152347 0.000000 6 H 2.733769 1.089750 2.127703 2.653909 3.513079 7 C 4.468235 1.497411 2.514737 3.841505 5.408297 8 H 5.048179 2.129388 3.136364 4.375300 5.872361 9 H 4.873282 2.144779 3.313274 4.515741 5.814208 10 C 5.213316 2.527938 2.883608 4.338980 6.225963 11 H 6.275626 3.463966 3.935184 5.395247 7.270632 12 H 5.266298 2.927444 3.170788 4.528478 6.334728 13 C 5.034429 2.854350 2.534856 3.866442 5.970226 14 H 5.905773 3.911435 3.474707 4.707576 6.845066 15 H 5.366008 3.124870 2.913713 4.144760 6.193704 16 C 3.779486 2.499372 1.507895 2.550877 4.691920 17 H 4.065488 3.316912 2.159262 2.715074 4.806268 18 H 3.971320 3.104793 2.133024 2.932467 4.929945 19 C 2.327138 3.815732 2.603898 1.502112 2.648001 20 H 2.709988 4.514035 3.430356 2.190527 2.591686 21 H 3.301786 4.065711 2.745766 2.180755 3.722299 22 C 2.587358 4.591363 3.454657 2.406967 2.886969 23 H 3.629689 5.230581 3.996655 3.219089 3.984862 24 H 2.914261 5.398076 4.342970 3.085649 2.803290 25 C 2.365962 4.212152 3.379918 2.635663 2.957498 26 H 3.024985 4.026063 3.195178 2.930222 3.829510 27 H 3.195771 5.239556 4.474219 3.683918 3.559242 28 C 1.488235 3.448985 3.079181 2.379517 2.199957 29 H 2.168353 4.356756 4.132528 3.338885 2.440269 30 H 2.191202 2.984363 2.923223 2.768969 3.084672 6 7 8 9 10 6 H 0.000000 7 C 2.191398 0.000000 8 H 2.601562 1.111279 0.000000 9 H 2.451191 1.108441 1.770377 0.000000 10 C 3.495197 1.536188 2.179457 2.176803 0.000000 11 H 4.341955 2.179634 2.425739 2.592045 1.104685 12 H 3.832459 2.174746 3.076515 2.421048 1.106834 13 C 3.934299 2.522295 2.917306 3.472439 1.533684 14 H 4.999257 3.486170 3.880631 4.322945 2.179643 15 H 4.108309 2.771990 2.733892 3.825361 2.172451 16 C 3.498493 2.985144 3.590307 3.897581 2.526628 17 H 4.219418 3.916038 4.332020 4.902452 3.478809 18 H 4.047321 3.560585 4.365853 4.273312 2.901428 19 C 4.147614 5.112945 5.614675 5.877536 5.310339 20 H 4.680684 5.862728 6.224061 6.643935 6.196710 21 H 4.630233 5.148177 5.603076 6.030135 5.068415 22 C 4.859220 5.873443 6.583097 6.453650 5.974517 23 H 5.664590 6.364097 7.105745 6.988344 6.203161 24 H 5.498829 6.766858 7.424587 7.314620 6.995371 25 C 4.380012 5.417261 6.290466 5.753051 5.596037 26 H 4.414139 5.001906 5.963103 5.324477 4.929031 27 H 5.322919 6.415890 7.321721 6.655400 6.579317 28 C 3.266119 4.737463 5.553294 4.904449 5.324469 29 H 3.972253 5.619958 6.408609 5.650378 6.310874 30 H 2.858522 4.050248 4.965277 4.048998 4.633125 11 12 13 14 15 11 H 0.000000 12 H 1.769899 0.000000 13 C 2.179948 2.173208 0.000000 14 H 2.498450 2.522057 1.104883 0.000000 15 H 2.520979 3.088652 1.107332 1.770522 0.000000 16 C 3.489099 2.778209 1.535256 2.176780 2.173509 17 H 4.325273 3.825342 2.174197 2.568786 2.430493 18 H 3.869909 2.715187 2.180343 2.439960 3.081283 19 C 6.346347 5.459321 4.476033 5.083841 4.728031 20 H 7.200115 6.446600 5.324654 5.964825 5.401795 21 H 6.032636 5.273380 3.976832 4.418557 4.188441 22 C 7.057809 5.831661 5.315789 5.792941 5.822781 23 H 7.244661 5.988959 5.402983 5.674191 5.976077 24 H 8.084097 6.879128 6.347114 6.858220 6.778240 25 C 6.691164 5.237620 5.328387 5.854129 6.019160 26 H 5.990909 4.432557 4.707452 5.106696 5.538749 27 H 7.660718 6.119792 6.362783 6.823165 7.094065 28 C 6.400339 5.067939 5.373590 6.126871 5.961153 29 H 7.363051 6.013907 6.451455 7.212495 7.025192 30 H 5.664396 4.269011 4.954859 5.707193 5.632446 16 17 18 19 20 16 C 0.000000 17 H 1.109632 0.000000 18 H 1.110213 1.771722 0.000000 19 C 3.004449 2.649127 3.207581 0.000000 20 H 3.939284 3.443421 4.268554 1.102774 0.000000 21 H 2.579410 1.887490 2.824306 1.102765 1.767553 22 C 3.783377 3.646690 3.509175 1.577714 2.213206 23 H 3.911235 3.648315 3.445248 2.194174 2.854187 24 H 4.815055 4.602349 4.607981 2.181127 2.292138 25 C 3.918612 4.212684 3.441996 2.681900 3.461233 26 H 3.410910 3.853975 2.696217 3.082061 4.055835 27 H 4.970210 5.236641 4.389265 3.577008 4.207235 28 C 4.141025 4.642343 3.954756 3.161103 3.788573 29 H 5.240640 5.721606 5.031171 4.006869 4.452137 30 H 3.946758 4.680621 3.713444 3.811012 4.578801 21 22 23 24 25 21 H 0.000000 22 C 2.227510 0.000000 23 H 2.334669 1.102749 0.000000 24 H 2.958117 1.104709 1.773260 0.000000 25 C 3.366240 1.562838 2.173081 2.176882 0.000000 26 H 3.460628 2.175912 2.370757 3.050837 1.104867 27 H 4.267126 2.175004 2.572156 2.372524 1.101967 28 C 4.032888 2.683469 3.577906 3.089474 1.581544 29 H 4.965233 3.349830 4.258252 3.441136 2.231975 30 H 4.511434 3.471226 4.213791 4.066490 2.213812 26 27 28 29 30 26 H 0.000000 27 H 1.776507 0.000000 28 C 2.179527 2.198362 0.000000 29 H 2.973645 2.348087 1.100337 0.000000 30 H 2.288346 2.841618 1.102679 1.772715 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718782 1.095460 -0.800855 2 6 0 1.262114 1.115392 -0.578819 3 6 0 0.512692 0.002454 -0.436106 4 6 0 -0.878267 0.008954 -0.880025 5 1 0 -2.543510 1.226931 -1.493290 6 1 0 0.843842 2.023981 -1.011335 7 6 0 2.706986 1.207270 -0.196534 8 1 0 3.317293 1.225711 -1.125043 9 1 0 2.901838 2.172779 0.311861 10 6 0 3.162005 0.047009 0.701589 11 1 0 4.265109 0.012010 0.749199 12 1 0 2.811271 0.217987 1.737365 13 6 0 2.607538 -1.284678 0.180663 14 1 0 2.965779 -2.121209 0.807279 15 1 0 2.991994 -1.473796 -0.840421 16 6 0 1.072572 -1.265419 0.157847 17 1 0 0.698827 -2.148476 -0.400549 18 1 0 0.676677 -1.368236 1.189965 19 6 0 -1.728858 -1.228224 -0.927197 20 1 0 -2.311017 -1.328350 -1.858420 21 1 0 -1.140609 -2.155231 -0.823693 22 6 0 -2.700826 -1.030283 0.299701 23 1 0 -2.705311 -1.956831 0.897651 24 1 0 -3.721748 -0.902926 -0.102643 25 6 0 -2.404556 0.164078 1.263126 26 1 0 -1.600993 -0.145211 1.955482 27 1 0 -3.305709 0.347400 1.870291 28 6 0 -1.951312 1.528367 0.603910 29 1 0 -2.734394 2.296345 0.691848 30 1 0 -1.057165 1.914850 1.120662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7980572 0.6151834 0.5483893 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6341807815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_Extension_Products_From_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000090 -0.000052 -0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669706632056E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0015 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 0.000011384 -0.000018368 -0.000040730 2 6 0.000007356 0.000007502 -0.000001994 3 6 -0.000009655 -0.000009366 0.000002045 4 6 0.000018508 0.000019389 0.000021762 5 1 -0.000011752 -0.000007386 0.000003096 6 1 -0.000002753 0.000001280 -0.000008497 7 6 -0.000006253 0.000008479 -0.000013107 8 1 0.000003782 -0.000008801 0.000010425 9 1 0.000002608 -0.000008563 0.000007073 10 6 -0.000009095 0.000014633 -0.000010312 11 1 0.000003547 0.000001634 -0.000001812 12 1 -0.000000174 -0.000000427 0.000003038 13 6 0.000005443 -0.000010437 0.000006725 14 1 0.000000719 -0.000002514 0.000001921 15 1 0.000000135 0.000004212 -0.000002227 16 6 0.000007451 -0.000020014 0.000026831 17 1 -0.000000784 0.000007398 -0.000013560 18 1 -0.000009411 0.000009752 -0.000015305 19 6 -0.000062199 0.000017577 0.000015560 20 1 0.000011635 0.000002101 -0.000013713 21 1 0.000022041 -0.000010961 -0.000011939 22 6 0.000017916 -0.000010090 0.000014708 23 1 -0.000002525 0.000001605 0.000003047 24 1 -0.000000995 0.000000631 -0.000002841 25 6 0.000012554 -0.000009349 0.000000729 26 1 -0.000002707 0.000004004 0.000003230 27 1 0.000000837 0.000000757 0.000003793 28 6 -0.000034495 0.000025107 0.000026514 29 1 0.000016218 -0.000005921 -0.000008001 30 1 0.000010662 -0.000003867 -0.000006461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062199 RMS 0.000013544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025369 RMS 0.000005393 Search for a local minimum. Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.13D-07 DEPred=-1.58D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 7.57D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00109 0.00325 0.00369 0.00573 0.00830 Eigenvalues --- 0.01284 0.01543 0.01629 0.01751 0.01856 Eigenvalues --- 0.02487 0.02670 0.02962 0.03214 0.03679 Eigenvalues --- 0.04180 0.04195 0.04722 0.04863 0.04983 Eigenvalues --- 0.05222 0.05278 0.05476 0.05720 0.05920 Eigenvalues --- 0.06051 0.06808 0.07289 0.07416 0.07470 Eigenvalues --- 0.07918 0.07975 0.07981 0.08041 0.09001 Eigenvalues --- 0.09036 0.09479 0.09528 0.09567 0.10944 Eigenvalues --- 0.11731 0.12197 0.12527 0.13584 0.15993 Eigenvalues --- 0.16194 0.18651 0.19126 0.19664 0.22150 Eigenvalues --- 0.22633 0.23185 0.24611 0.25115 0.26012 Eigenvalues --- 0.26600 0.28070 0.28145 0.28319 0.30985 Eigenvalues --- 0.32050 0.32123 0.32445 0.32611 0.32747 Eigenvalues --- 0.32804 0.32883 0.32973 0.33139 0.33141 Eigenvalues --- 0.33187 0.33249 0.33341 0.33388 0.33415 Eigenvalues --- 0.33465 0.33554 0.34002 0.34858 0.35344 Eigenvalues --- 0.35925 0.39689 0.50148 0.55906 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.51915153D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.63864 -0.64901 -0.11998 0.15945 -0.02910 Iteration 1 RMS(Cart)= 0.00064108 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60016 0.00001 0.00005 -0.00003 0.00002 2.60018 R2 2.05009 -0.00001 -0.00003 -0.00003 -0.00006 2.05003 R3 2.81236 0.00001 0.00009 -0.00004 0.00005 2.81240 R4 2.54982 0.00000 0.00004 -0.00006 -0.00002 2.54980 R5 2.05933 0.00000 0.00002 0.00000 0.00002 2.05935 R6 2.82970 0.00000 -0.00001 0.00002 0.00001 2.82971 R7 2.75918 0.00000 0.00007 -0.00004 0.00003 2.75920 R8 2.84951 0.00000 0.00000 -0.00004 -0.00003 2.84947 R9 2.83858 0.00000 -0.00003 -0.00003 -0.00006 2.83852 R10 2.10001 -0.00001 -0.00005 -0.00002 -0.00007 2.09995 R11 2.09465 0.00001 0.00001 0.00006 0.00007 2.09472 R12 2.90297 0.00000 -0.00003 0.00007 0.00004 2.90302 R13 2.08755 0.00000 -0.00004 0.00003 -0.00001 2.08754 R14 2.09161 0.00000 -0.00001 0.00002 0.00001 2.09162 R15 2.89824 -0.00001 -0.00002 -0.00001 -0.00003 2.89822 R16 2.08793 0.00000 -0.00003 0.00001 -0.00002 2.08791 R17 2.09255 0.00000 0.00001 0.00001 0.00002 2.09257 R18 2.90121 0.00000 0.00004 -0.00006 -0.00002 2.90119 R19 2.09690 0.00001 0.00001 0.00002 0.00003 2.09693 R20 2.09800 -0.00002 -0.00002 -0.00005 -0.00007 2.09793 R21 2.08394 0.00002 0.00003 0.00003 0.00005 2.08399 R22 2.08392 -0.00002 -0.00006 -0.00003 -0.00009 2.08383 R23 2.98145 0.00003 0.00006 0.00005 0.00010 2.98155 R24 2.08389 0.00000 0.00000 0.00001 0.00001 2.08390 R25 2.08760 0.00000 0.00002 -0.00002 0.00000 2.08760 R26 2.95334 0.00000 0.00001 -0.00003 -0.00002 2.95331 R27 2.08790 0.00000 0.00001 0.00001 0.00002 2.08791 R28 2.08242 0.00000 -0.00001 0.00001 0.00000 2.08242 R29 2.98868 0.00000 -0.00001 0.00000 -0.00002 2.98867 R30 2.07934 0.00002 0.00003 0.00003 0.00006 2.07939 R31 2.08376 -0.00001 -0.00001 -0.00003 -0.00004 2.08372 A1 2.12158 0.00001 0.00007 0.00003 0.00009 2.12167 A2 1.96000 -0.00001 -0.00004 -0.00005 -0.00009 1.95991 A3 2.03582 0.00000 0.00000 0.00002 0.00002 2.03583 A4 2.11356 0.00000 0.00002 -0.00003 -0.00001 2.11355 A5 2.16462 0.00000 0.00005 0.00003 0.00007 2.16469 A6 2.00482 0.00000 -0.00007 0.00000 -0.00006 2.00476 A7 2.08666 0.00000 -0.00001 -0.00002 -0.00002 2.08663 A8 2.12818 0.00000 0.00001 0.00000 0.00000 2.12818 A9 2.06828 0.00000 0.00000 0.00002 0.00002 2.06830 A10 2.17482 -0.00001 -0.00007 -0.00002 -0.00009 2.17474 A11 1.88207 0.00000 0.00012 0.00001 0.00013 1.88220 A12 2.14758 0.00000 -0.00002 0.00003 0.00001 2.14759 A13 1.89403 0.00000 0.00013 -0.00004 0.00009 1.89412 A14 1.91788 0.00000 -0.00013 -0.00002 -0.00016 1.91773 A15 1.97004 0.00000 0.00003 0.00008 0.00011 1.97015 A16 1.84650 0.00000 0.00000 -0.00002 -0.00002 1.84649 A17 1.91596 0.00000 0.00005 -0.00001 0.00004 1.91600 A18 1.91524 0.00000 -0.00008 0.00000 -0.00008 1.91516 A19 1.92293 0.00000 -0.00002 0.00002 -0.00001 1.92292 A20 1.91408 0.00000 -0.00001 -0.00002 -0.00003 1.91405 A21 1.92852 0.00000 0.00005 0.00008 0.00013 1.92866 A22 1.85562 0.00000 -0.00002 0.00000 -0.00003 1.85559 A23 1.92638 0.00000 0.00000 -0.00003 -0.00003 1.92635 A24 1.91497 0.00000 0.00000 -0.00005 -0.00005 1.91492 A25 1.92576 0.00000 -0.00001 -0.00001 -0.00002 1.92574 A26 1.91344 0.00000 -0.00003 0.00004 0.00001 1.91345 A27 1.93437 0.00000 0.00004 0.00002 0.00006 1.93442 A28 1.85572 0.00000 -0.00002 0.00002 -0.00001 1.85571 A29 1.91995 0.00000 0.00004 -0.00004 0.00000 1.91994 A30 1.91300 0.00000 -0.00002 -0.00002 -0.00004 1.91296 A31 1.96886 0.00000 -0.00004 -0.00002 -0.00006 1.96880 A32 1.92395 0.00000 -0.00009 -0.00003 -0.00011 1.92384 A33 1.88773 0.00001 0.00012 0.00007 0.00020 1.88793 A34 1.91161 0.00000 -0.00002 -0.00007 -0.00009 1.91152 A35 1.91936 0.00000 0.00002 0.00002 0.00005 1.91941 A36 1.84837 0.00000 0.00000 0.00002 0.00002 1.84839 A37 1.98257 0.00000 -0.00001 -0.00005 -0.00006 1.98251 A38 1.96855 0.00001 0.00013 0.00008 0.00021 1.96875 A39 1.79374 0.00000 -0.00010 0.00003 -0.00007 1.79366 A40 1.85932 0.00000 -0.00002 -0.00002 -0.00004 1.85928 A41 1.92074 0.00000 -0.00006 -0.00004 -0.00011 1.92063 A42 1.94025 0.00000 0.00006 0.00001 0.00007 1.94032 A43 1.89521 0.00000 -0.00002 0.00001 -0.00001 1.89521 A44 1.87609 0.00000 -0.00003 -0.00002 -0.00004 1.87605 A45 2.04708 0.00000 0.00003 -0.00003 0.00001 2.04708 A46 1.86564 0.00000 0.00002 0.00002 0.00004 1.86569 A47 1.88454 0.00000 -0.00002 0.00002 -0.00001 1.88453 A48 1.88768 0.00000 0.00001 0.00000 0.00001 1.88769 A49 1.88624 0.00000 0.00000 -0.00004 -0.00004 1.88620 A50 1.88785 0.00000 0.00000 0.00002 0.00002 1.88787 A51 2.04499 -0.00001 0.00000 -0.00002 -0.00002 2.04497 A52 1.87136 0.00000 0.00000 -0.00001 -0.00001 1.87135 A53 1.86946 0.00000 0.00000 0.00001 0.00001 1.86947 A54 1.89707 0.00000 0.00000 0.00005 0.00004 1.89711 A55 1.75920 0.00001 0.00009 0.00007 0.00016 1.75936 A56 1.97106 -0.00001 -0.00009 -0.00012 -0.00021 1.97085 A57 2.00161 0.00000 0.00008 -0.00001 0.00007 2.00167 A58 1.94422 0.00000 -0.00008 -0.00001 -0.00009 1.94413 A59 1.91707 0.00000 0.00002 0.00007 0.00009 1.91716 A60 1.87026 0.00000 -0.00002 0.00001 -0.00001 1.87025 D1 2.66001 -0.00001 -0.00016 -0.00013 -0.00029 2.65972 D2 -0.88930 0.00000 -0.00011 -0.00004 -0.00014 -0.88944 D3 -1.08975 -0.00001 -0.00013 -0.00012 -0.00025 -1.09000 D4 1.64413 -0.00001 -0.00008 -0.00003 -0.00011 1.64403 D5 -0.91640 0.00000 0.00035 0.00001 0.00035 -0.91605 D6 -2.99233 0.00000 0.00043 0.00003 0.00046 -2.99187 D7 1.14129 0.00001 0.00046 0.00013 0.00059 1.14188 D8 1.64916 0.00000 0.00040 0.00002 0.00042 1.64957 D9 -0.42677 0.00000 0.00048 0.00004 0.00052 -0.42624 D10 -2.57633 0.00001 0.00052 0.00014 0.00065 -2.57568 D11 0.01078 0.00000 -0.00035 0.00001 -0.00033 0.01044 D12 3.13996 0.00000 -0.00073 0.00003 -0.00070 3.13925 D13 -3.10866 0.00000 -0.00028 -0.00011 -0.00038 -3.10904 D14 0.02053 0.00000 -0.00067 -0.00009 -0.00075 0.01978 D15 1.86696 0.00000 0.00083 0.00054 0.00137 1.86832 D16 -2.40484 0.00000 0.00083 0.00048 0.00132 -2.40353 D17 -0.26081 0.00000 0.00065 0.00052 0.00118 -0.25963 D18 -1.25372 0.00000 0.00090 0.00043 0.00132 -1.25240 D19 0.75767 0.00000 0.00090 0.00037 0.00127 0.75894 D20 2.90170 0.00001 0.00072 0.00041 0.00113 2.90283 D21 -0.61174 0.00001 0.00016 0.00033 0.00048 -0.61125 D22 2.99697 0.00000 0.00007 0.00023 0.00030 2.99726 D23 2.54184 0.00001 0.00053 0.00031 0.00084 2.54268 D24 -0.13264 0.00000 0.00045 0.00021 0.00066 -0.13199 D25 -0.29529 0.00000 0.00034 -0.00031 0.00004 -0.29526 D26 -2.43825 0.00001 0.00046 -0.00018 0.00028 -2.43797 D27 1.83158 0.00000 0.00043 -0.00024 0.00020 1.83178 D28 2.83402 0.00000 -0.00005 -0.00029 -0.00033 2.83368 D29 0.69106 0.00000 0.00007 -0.00017 -0.00009 0.69097 D30 -1.32229 0.00000 0.00005 -0.00022 -0.00017 -1.32246 D31 1.18933 0.00000 -0.00039 -0.00008 -0.00047 1.18885 D32 -2.97590 0.00000 -0.00032 -0.00009 -0.00041 -2.97631 D33 -0.88511 0.00000 -0.00025 -0.00002 -0.00027 -0.88538 D34 -2.35218 0.00000 -0.00036 0.00000 -0.00036 -2.35254 D35 -0.23421 0.00000 -0.00029 -0.00001 -0.00030 -0.23451 D36 1.85657 0.00000 -0.00021 0.00005 -0.00016 1.85641 D37 2.89435 0.00000 -0.00032 -0.00051 -0.00084 2.89351 D38 -1.35212 0.00000 -0.00037 -0.00052 -0.00089 -1.35301 D39 0.76103 0.00000 -0.00034 -0.00055 -0.00088 0.76015 D40 0.77898 0.00000 -0.00055 -0.00051 -0.00106 0.77792 D41 2.81569 0.00000 -0.00060 -0.00052 -0.00111 2.81458 D42 -1.35434 0.00000 -0.00057 -0.00054 -0.00111 -1.35545 D43 -1.24333 0.00000 -0.00053 -0.00049 -0.00102 -1.24435 D44 0.79338 0.00000 -0.00058 -0.00050 -0.00107 0.79231 D45 2.90653 0.00000 -0.00055 -0.00052 -0.00107 2.90547 D46 3.10639 0.00000 -0.00002 0.00023 0.00021 3.10660 D47 1.06828 0.00000 0.00003 0.00019 0.00023 1.06851 D48 -1.04576 0.00000 0.00005 0.00018 0.00023 -1.04553 D49 0.97510 0.00000 -0.00002 0.00017 0.00015 0.97525 D50 -1.06301 0.00000 0.00003 0.00014 0.00017 -1.06284 D51 3.10614 0.00000 0.00004 0.00013 0.00017 3.10631 D52 -1.06417 0.00000 0.00001 0.00023 0.00023 -1.06394 D53 -3.10228 0.00000 0.00006 0.00019 0.00025 -3.10204 D54 1.06686 0.00000 0.00007 0.00018 0.00025 1.06711 D55 0.80057 0.00000 -0.00005 0.00025 0.00020 0.80077 D56 2.95040 0.00000 -0.00020 0.00015 -0.00005 2.95035 D57 -1.30836 0.00000 -0.00020 0.00015 -0.00005 -1.30841 D58 2.93499 0.00000 -0.00001 0.00022 0.00021 2.93521 D59 -1.19836 0.00000 -0.00016 0.00012 -0.00004 -1.19840 D60 0.82606 0.00000 -0.00016 0.00013 -0.00004 0.82603 D61 -1.31373 0.00000 -0.00003 0.00021 0.00018 -1.31355 D62 0.83611 0.00000 -0.00018 0.00011 -0.00007 0.83603 D63 2.86053 0.00000 -0.00018 0.00011 -0.00007 2.86046 D64 -2.28692 0.00000 0.00019 -0.00001 0.00018 -2.28673 D65 1.98382 0.00000 0.00019 -0.00003 0.00016 1.98398 D66 -0.14583 -0.00001 0.00018 0.00000 0.00018 -0.14566 D67 1.87908 0.00000 0.00029 0.00005 0.00034 1.87943 D68 -0.13337 0.00000 0.00029 0.00003 0.00032 -0.13305 D69 -2.26302 0.00000 0.00027 0.00006 0.00033 -2.26268 D70 -0.17663 0.00001 0.00032 0.00010 0.00042 -0.17621 D71 -2.18908 0.00001 0.00031 0.00008 0.00039 -2.18868 D72 1.96446 0.00001 0.00030 0.00011 0.00041 1.96487 D73 -1.40658 0.00000 0.00000 0.00001 0.00001 -1.40657 D74 2.85594 0.00000 0.00000 0.00003 0.00003 2.85597 D75 0.70569 0.00000 0.00000 -0.00003 -0.00003 0.70566 D76 0.73997 0.00000 -0.00001 0.00001 0.00000 0.73997 D77 -1.28069 0.00000 -0.00001 0.00003 0.00002 -1.28067 D78 2.85224 0.00000 -0.00001 -0.00003 -0.00004 2.85220 D79 2.75295 0.00000 0.00001 0.00005 0.00005 2.75300 D80 0.73229 0.00000 0.00001 0.00007 0.00007 0.73237 D81 -1.41796 0.00000 0.00001 0.00001 0.00001 -1.41795 D82 -0.17814 0.00001 -0.00019 0.00002 -0.00017 -0.17832 D83 1.91711 0.00000 -0.00028 -0.00008 -0.00037 1.91674 D84 -2.29667 0.00000 -0.00034 -0.00004 -0.00038 -2.29705 D85 1.94289 0.00000 -0.00019 -0.00005 -0.00024 1.94265 D86 -2.24505 0.00000 -0.00029 -0.00015 -0.00043 -2.24548 D87 -0.17564 0.00000 -0.00034 -0.00010 -0.00044 -0.17608 D88 -2.32368 0.00000 -0.00019 -0.00003 -0.00022 -2.32390 D89 -0.22843 0.00000 -0.00029 -0.00013 -0.00041 -0.22885 D90 1.84098 0.00000 -0.00035 -0.00008 -0.00043 1.84055 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003389 0.001800 NO RMS Displacement 0.000641 0.001200 YES Predicted change in Energy=-5.416806D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.690052 -0.963305 -0.965376 2 6 0 -1.290865 -0.947548 -0.746398 3 6 0 -0.513802 0.099464 -0.399213 4 6 0 0.878076 0.140251 -0.838443 5 1 0 2.513371 -0.984309 -1.671464 6 1 0 -0.894483 -1.769605 -1.341949 7 6 0 -2.738819 -1.072392 -0.385701 8 1 0 -3.346464 -0.902605 -1.300470 9 1 0 -2.959295 -2.110417 -0.065366 10 6 0 -3.167617 -0.088351 0.713269 11 1 0 -4.269641 -0.034402 0.767555 12 1 0 -2.825452 -0.458288 1.698745 13 6 0 -2.577369 1.302348 0.449243 14 1 0 -2.916519 2.016313 1.221239 15 1 0 -2.953009 1.688394 -0.518263 16 6 0 -1.043329 1.248185 0.421599 17 1 0 -0.645198 2.209985 0.037217 18 1 0 -0.648780 1.146584 1.454314 19 6 0 1.760238 1.341986 -0.654404 20 1 0 2.348253 1.599293 -1.551178 21 1 0 1.195772 2.248269 -0.378699 22 6 0 2.722379 0.892869 0.512615 23 1 0 2.748324 1.690668 1.273473 24 1 0 3.741160 0.816819 0.092277 25 6 0 2.392202 -0.452689 1.235722 26 1 0 1.594261 -0.257839 1.974690 27 1 0 3.286138 -0.769590 1.796781 28 6 0 1.906650 -1.657274 0.333243 29 1 0 2.669758 -2.447865 0.274615 30 1 0 1.001286 -2.110795 0.769692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.988991 0.000000 3 C 2.511372 1.349296 0.000000 4 C 1.375955 2.428186 1.460106 0.000000 5 H 1.084830 3.915267 3.457885 2.152383 0.000000 6 H 2.733449 1.089760 2.127696 2.653871 3.512654 7 C 4.467977 1.497417 2.514782 3.841537 5.407998 8 H 5.048016 2.129436 3.136938 4.375814 5.872136 9 H 4.872608 2.144697 3.312924 4.515370 5.813583 10 C 5.213477 2.528051 2.883682 4.339089 6.226019 11 H 6.275655 3.463956 3.935174 5.395250 7.270515 12 H 5.267102 2.927978 3.171157 4.528983 6.335459 13 C 5.034403 2.854239 2.534781 3.866355 5.970078 14 H 5.905922 3.911371 3.474655 4.707531 6.845084 15 H 5.365579 3.124573 2.913521 4.144451 6.193103 16 C 3.779651 2.499347 1.507877 2.550886 4.692021 17 H 4.065509 3.316769 2.159175 2.714949 4.806212 18 H 3.971986 3.104963 2.133130 2.932700 4.930558 19 C 2.327230 3.815712 2.603890 1.502081 2.648259 20 H 2.709852 4.514117 3.430433 2.190483 2.591666 21 H 3.301926 4.065933 2.745984 2.180834 3.722482 22 C 2.587574 4.591120 3.454532 2.406916 2.887505 23 H 3.629870 5.230212 3.996407 3.218976 3.985394 24 H 2.914536 5.397930 4.342909 3.085650 2.803982 25 C 2.366131 4.211730 3.379755 2.635586 2.957877 26 H 3.025037 4.025416 3.194841 2.930036 3.829747 27 H 3.196018 5.239121 4.474057 3.683881 3.559775 28 C 1.488261 3.448687 3.079157 2.379476 2.199965 29 H 2.168253 4.356600 4.132552 3.338767 2.440016 30 H 2.191254 2.984231 2.923538 2.769203 3.084577 6 7 8 9 10 6 H 0.000000 7 C 2.191368 0.000000 8 H 2.601081 1.111243 0.000000 9 H 2.451380 1.108476 1.770365 0.000000 10 C 3.495379 1.536210 2.179481 2.176792 0.000000 11 H 4.341961 2.179642 2.425440 2.592412 1.104679 12 H 3.833277 2.174752 3.076388 2.420648 1.106840 13 C 3.934129 2.522417 2.918016 3.472413 1.533670 14 H 4.999174 3.486250 3.881231 4.322856 2.179609 15 H 4.107767 2.772254 2.734946 3.825719 2.172452 16 C 3.498473 2.985214 3.591079 3.897213 2.526657 17 H 4.219169 3.916135 4.332950 4.902188 3.478791 18 H 4.047668 3.560586 4.366406 4.272699 2.901508 19 C 4.147561 5.113016 5.615513 5.877078 5.310380 20 H 4.680661 5.862981 6.225122 6.643768 6.196828 21 H 4.630370 5.148577 5.604424 6.030000 5.068663 22 C 4.858998 5.873152 6.583453 6.452535 5.974538 23 H 5.664271 6.363654 7.106101 6.986963 6.202990 24 H 5.498707 6.766662 7.424996 7.313662 6.995438 25 C 4.379606 5.416680 6.290229 5.751470 5.596184 26 H 4.413544 5.001052 5.962646 5.322475 4.929035 27 H 5.322522 6.415218 7.321343 6.653633 6.579440 28 C 3.265766 4.737019 5.552814 4.903228 5.324859 29 H 3.972043 5.619666 6.408092 5.649398 6.311472 30 H 2.858212 4.049889 4.964698 4.047657 4.633920 11 12 13 14 15 11 H 0.000000 12 H 1.769881 0.000000 13 C 2.179910 2.173163 0.000000 14 H 2.498440 2.521895 1.104874 0.000000 15 H 2.520888 3.088631 1.107341 1.770517 0.000000 16 C 3.489098 2.778329 1.535245 2.176761 2.173477 17 H 4.325188 3.825423 2.174133 2.568718 2.430351 18 H 3.870012 2.715374 2.180340 2.439957 3.081248 19 C 6.346325 5.459564 4.475985 5.083779 4.727920 20 H 7.200139 6.446926 5.324623 5.964732 5.401688 21 H 6.032845 5.273657 3.977040 4.418658 4.188713 22 C 7.057845 5.831891 5.315921 5.793225 5.822852 23 H 7.244560 5.988810 5.403068 5.674435 5.976246 24 H 8.084152 6.879464 6.347202 6.858428 6.778222 25 C 6.691359 5.238161 5.328727 5.854801 6.019300 26 H 5.991030 4.432853 4.707830 5.107503 5.538980 27 H 7.660914 6.120298 6.363136 6.823889 7.094228 28 C 6.400696 5.069019 5.373941 6.127539 5.961111 29 H 7.363631 6.015305 6.451894 7.213285 7.025155 30 H 5.665164 4.270578 4.955704 5.708425 5.632860 16 17 18 19 20 16 C 0.000000 17 H 1.109647 0.000000 18 H 1.110176 1.771722 0.000000 19 C 3.004425 2.649129 3.207529 0.000000 20 H 3.939284 3.443356 4.268506 1.102802 0.000000 21 H 2.579577 1.887756 2.824185 1.102716 1.767510 22 C 3.783529 3.647105 3.509400 1.577770 2.213198 23 H 3.911279 3.648837 3.445149 2.194220 2.854305 24 H 4.815170 4.602617 4.608196 2.181143 2.292029 25 C 3.919010 4.213318 3.442823 2.681942 3.461123 26 H 3.411316 3.854754 2.697115 3.082065 4.055760 27 H 4.970596 5.237302 4.390055 3.577071 4.207145 28 C 4.141482 4.642764 3.955837 3.161083 3.788309 29 H 5.241127 5.721964 5.032341 4.006654 4.451558 30 H 3.947704 4.681514 3.715097 3.811267 4.578811 21 22 23 24 25 21 H 0.000000 22 C 2.227573 0.000000 23 H 2.334739 1.102752 0.000000 24 H 2.958018 1.104709 1.773290 0.000000 25 C 3.366448 1.562826 2.173069 2.176880 0.000000 26 H 3.460897 2.175877 2.370706 3.050827 1.104875 27 H 4.267297 2.175012 2.572152 2.372567 1.101969 28 C 4.033048 2.683434 3.577872 3.089438 1.581536 29 H 4.965192 3.349614 4.258092 3.440830 2.231926 30 H 4.511992 3.471347 4.213913 4.066537 2.213853 26 27 28 29 30 26 H 0.000000 27 H 1.776510 0.000000 28 C 2.179531 2.198389 0.000000 29 H 2.973746 2.348089 1.100366 0.000000 30 H 2.288468 2.841529 1.102657 1.772715 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718754 1.095121 -0.801428 2 6 0 1.261864 1.115301 -0.578764 3 6 0 0.512629 0.002267 -0.435927 4 6 0 -0.878315 0.008498 -0.879938 5 1 0 -2.543288 1.226473 -1.494065 6 1 0 0.843536 2.023663 -1.011727 7 6 0 2.706584 1.207727 -0.196010 8 1 0 3.317191 1.227428 -1.124252 9 1 0 2.900546 2.172978 0.313293 10 6 0 3.162184 0.047100 0.701382 11 1 0 4.265307 0.012281 0.748514 12 1 0 2.811881 0.217573 1.737394 13 6 0 2.607778 -1.284513 0.180242 14 1 0 2.966332 -2.121143 0.806530 15 1 0 2.991986 -1.473302 -0.841006 16 6 0 1.072814 -1.265552 0.157805 17 1 0 0.699198 -2.148546 -0.400809 18 1 0 0.677155 -1.368772 1.189935 19 6 0 -1.728826 -1.228716 -0.926639 20 1 0 -2.311188 -1.329030 -1.857748 21 1 0 -1.140721 -2.155744 -0.823029 22 6 0 -2.700704 -1.030308 0.300327 23 1 0 -2.704967 -1.956565 0.898734 24 1 0 -3.721675 -0.903283 -0.101996 25 6 0 -2.404496 0.164558 1.263127 26 1 0 -1.600787 -0.144315 1.955514 27 1 0 -3.305581 0.348039 1.870346 28 6 0 -1.951499 1.528559 0.603165 29 1 0 -2.734894 2.296327 0.690512 30 1 0 -1.057593 1.915688 1.119804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7979903 0.6152038 0.5483707 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6322206178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_Extension_Products_From_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000087 -0.000010 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669705882461E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0015 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 0.000011741 -0.000009826 -0.000011923 2 6 -0.000009021 -0.000005369 -0.000002542 3 6 0.000007748 0.000002365 -0.000006492 4 6 -0.000007781 0.000019516 0.000013279 5 1 -0.000002514 0.000000289 -0.000000867 6 1 0.000000006 -0.000002970 0.000001567 7 6 -0.000000370 0.000005845 0.000005200 8 1 0.000000975 -0.000000908 0.000000941 9 1 0.000000321 0.000000477 0.000002321 10 6 0.000001650 0.000002302 -0.000009311 11 1 -0.000000730 -0.000000145 -0.000003389 12 1 0.000000892 -0.000001457 0.000001367 13 6 -0.000003641 -0.000008539 -0.000002977 14 1 -0.000001692 0.000001522 0.000005790 15 1 -0.000001316 0.000001029 -0.000000558 16 6 0.000007466 -0.000007177 0.000016057 17 1 0.000002072 0.000008151 -0.000005851 18 1 -0.000003452 0.000001261 -0.000007443 19 6 -0.000017269 -0.000003629 0.000012083 20 1 0.000005551 0.000002008 -0.000008117 21 1 0.000008894 -0.000005499 -0.000002173 22 6 0.000007684 -0.000003064 -0.000000341 23 1 -0.000002288 0.000000831 -0.000001232 24 1 -0.000002269 0.000001614 -0.000001005 25 6 -0.000002827 -0.000006657 -0.000007887 26 1 -0.000001629 0.000000454 0.000002799 27 1 -0.000000888 -0.000000613 0.000000379 28 6 -0.000010406 0.000012224 0.000014145 29 1 0.000008324 -0.000005483 -0.000001598 30 1 0.000004773 0.000001446 -0.000002221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019516 RMS 0.000006296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012021 RMS 0.000002856 Search for a local minimum. Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.50D-08 DEPred=-5.42D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 5.23D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00107 0.00320 0.00334 0.00543 0.00870 Eigenvalues --- 0.01277 0.01533 0.01586 0.01706 0.01805 Eigenvalues --- 0.02446 0.02667 0.02897 0.03249 0.03694 Eigenvalues --- 0.04128 0.04190 0.04724 0.04860 0.04953 Eigenvalues --- 0.05011 0.05240 0.05471 0.05721 0.05924 Eigenvalues --- 0.06064 0.06812 0.07290 0.07425 0.07443 Eigenvalues --- 0.07935 0.07969 0.07985 0.08046 0.08991 Eigenvalues --- 0.09047 0.09458 0.09530 0.09582 0.10944 Eigenvalues --- 0.11807 0.12196 0.12526 0.13661 0.15969 Eigenvalues --- 0.16189 0.18641 0.19133 0.19680 0.22092 Eigenvalues --- 0.22625 0.23190 0.24439 0.25136 0.26025 Eigenvalues --- 0.26873 0.27992 0.28187 0.28472 0.30966 Eigenvalues --- 0.31725 0.32079 0.32420 0.32565 0.32730 Eigenvalues --- 0.32830 0.32881 0.32968 0.33077 0.33149 Eigenvalues --- 0.33169 0.33205 0.33303 0.33369 0.33395 Eigenvalues --- 0.33456 0.33492 0.33646 0.34855 0.35357 Eigenvalues --- 0.36093 0.40173 0.50389 0.56279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.37206473D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.27816 -0.27951 -0.05943 0.07066 -0.00987 Iteration 1 RMS(Cart)= 0.00029338 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60018 0.00001 0.00000 0.00003 0.00004 2.60022 R2 2.05003 0.00000 -0.00001 0.00000 -0.00001 2.05002 R3 2.81240 0.00000 0.00000 0.00003 0.00003 2.81243 R4 2.54980 0.00001 -0.00001 0.00002 0.00002 2.54982 R5 2.05935 0.00000 0.00000 0.00000 0.00001 2.05936 R6 2.82971 0.00000 0.00000 -0.00001 -0.00001 2.82970 R7 2.75920 0.00000 -0.00001 0.00001 0.00000 2.75920 R8 2.84947 0.00000 -0.00001 0.00002 0.00000 2.84948 R9 2.83852 -0.00001 -0.00003 0.00000 -0.00003 2.83849 R10 2.09995 0.00000 -0.00002 0.00000 -0.00001 2.09993 R11 2.09472 0.00000 0.00001 0.00000 0.00001 2.09473 R12 2.90302 -0.00001 0.00001 -0.00004 -0.00003 2.90298 R13 2.08754 0.00000 -0.00001 0.00001 0.00000 2.08754 R14 2.09162 0.00000 0.00001 0.00000 0.00001 2.09163 R15 2.89822 -0.00001 -0.00001 -0.00001 -0.00002 2.89819 R16 2.08791 0.00001 0.00000 0.00002 0.00002 2.08793 R17 2.09257 0.00000 0.00000 0.00000 0.00001 2.09258 R18 2.90119 0.00001 -0.00001 0.00003 0.00003 2.90122 R19 2.09693 0.00001 0.00002 0.00002 0.00004 2.09697 R20 2.09793 -0.00001 -0.00003 -0.00001 -0.00004 2.09789 R21 2.08399 0.00001 0.00003 0.00001 0.00004 2.08404 R22 2.08383 -0.00001 -0.00004 -0.00001 -0.00005 2.08379 R23 2.98155 0.00000 0.00001 -0.00001 0.00001 2.98156 R24 2.08390 0.00000 0.00000 0.00000 0.00000 2.08390 R25 2.08760 0.00000 0.00000 0.00000 -0.00001 2.08759 R26 2.95331 0.00000 -0.00002 0.00001 0.00000 2.95331 R27 2.08791 0.00000 0.00001 0.00001 0.00001 2.08793 R28 2.08242 0.00000 0.00000 0.00000 0.00000 2.08242 R29 2.98867 -0.00001 -0.00003 -0.00002 -0.00005 2.98862 R30 2.07939 0.00001 0.00002 0.00002 0.00004 2.07943 R31 2.08372 -0.00001 -0.00002 -0.00001 -0.00003 2.08369 A1 2.12167 0.00000 0.00001 -0.00001 0.00000 2.12168 A2 1.95991 0.00000 -0.00003 0.00000 -0.00003 1.95989 A3 2.03583 0.00000 0.00000 0.00001 0.00001 2.03585 A4 2.11355 0.00000 0.00000 0.00000 0.00001 2.11355 A5 2.16469 0.00000 0.00000 0.00002 0.00002 2.16471 A6 2.00476 0.00000 -0.00001 -0.00002 -0.00003 2.00473 A7 2.08663 0.00000 -0.00001 0.00002 0.00001 2.08664 A8 2.12818 0.00000 0.00002 -0.00003 -0.00001 2.12817 A9 2.06830 0.00000 -0.00001 0.00001 0.00000 2.06830 A10 2.17474 0.00000 0.00000 0.00002 0.00002 2.17476 A11 1.88220 0.00000 0.00002 -0.00002 0.00000 1.88219 A12 2.14759 0.00000 0.00003 0.00002 0.00005 2.14764 A13 1.89412 0.00000 0.00001 -0.00001 0.00001 1.89413 A14 1.91773 0.00000 -0.00002 -0.00001 -0.00003 1.91770 A15 1.97015 0.00000 0.00001 0.00005 0.00006 1.97020 A16 1.84649 0.00000 -0.00001 0.00001 0.00000 1.84649 A17 1.91600 0.00000 0.00001 0.00000 0.00001 1.91601 A18 1.91516 0.00000 -0.00001 -0.00003 -0.00004 1.91512 A19 1.92292 0.00000 0.00000 -0.00003 -0.00004 1.92289 A20 1.91405 0.00000 -0.00001 -0.00001 -0.00002 1.91403 A21 1.92866 0.00000 0.00004 0.00004 0.00007 1.92873 A22 1.85559 0.00000 0.00000 0.00001 0.00001 1.85560 A23 1.92635 0.00000 -0.00001 -0.00001 -0.00002 1.92634 A24 1.91492 0.00000 -0.00001 0.00000 -0.00001 1.91491 A25 1.92574 0.00000 -0.00002 -0.00002 -0.00004 1.92570 A26 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A27 1.93442 0.00000 0.00005 0.00000 0.00005 1.93447 A28 1.85571 0.00000 0.00000 0.00001 0.00000 1.85571 A29 1.91994 0.00000 -0.00001 0.00000 -0.00001 1.91993 A30 1.91296 0.00000 -0.00001 0.00001 0.00000 1.91296 A31 1.96880 0.00000 0.00001 -0.00002 -0.00001 1.96878 A32 1.92384 0.00000 -0.00005 0.00002 -0.00003 1.92380 A33 1.88793 0.00000 0.00005 -0.00001 0.00005 1.88798 A34 1.91152 0.00000 -0.00005 0.00001 -0.00004 1.91148 A35 1.91941 0.00000 0.00001 0.00001 0.00002 1.91943 A36 1.84839 0.00000 0.00002 0.00000 0.00002 1.84841 A37 1.98251 0.00000 -0.00002 0.00000 -0.00002 1.98249 A38 1.96875 0.00000 0.00007 0.00001 0.00008 1.96884 A39 1.79366 0.00000 -0.00002 0.00001 -0.00001 1.79365 A40 1.85928 0.00000 -0.00002 0.00000 -0.00002 1.85926 A41 1.92063 0.00000 -0.00003 0.00000 -0.00003 1.92060 A42 1.94032 0.00000 0.00001 -0.00001 0.00000 1.94031 A43 1.89521 0.00000 -0.00001 -0.00002 -0.00003 1.89518 A44 1.87605 0.00000 -0.00001 0.00000 -0.00001 1.87604 A45 2.04708 0.00000 0.00000 -0.00001 -0.00002 2.04707 A46 1.86569 0.00000 0.00002 0.00000 0.00002 1.86571 A47 1.88453 0.00000 0.00000 0.00001 0.00000 1.88454 A48 1.88769 0.00000 0.00001 0.00002 0.00004 1.88773 A49 1.88620 0.00000 -0.00001 0.00002 0.00001 1.88621 A50 1.88787 0.00000 0.00000 0.00000 0.00001 1.88788 A51 2.04497 0.00000 -0.00001 -0.00001 -0.00001 2.04496 A52 1.87135 0.00000 0.00000 -0.00001 -0.00001 1.87134 A53 1.86947 0.00000 0.00000 0.00001 0.00001 1.86948 A54 1.89711 0.00000 0.00001 -0.00001 0.00000 1.89711 A55 1.75936 0.00000 0.00003 0.00000 0.00003 1.75939 A56 1.97085 0.00000 -0.00006 0.00001 -0.00005 1.97080 A57 2.00167 0.00000 0.00002 0.00000 0.00002 2.00170 A58 1.94413 0.00000 -0.00003 0.00000 -0.00003 1.94410 A59 1.91716 0.00000 0.00003 -0.00001 0.00002 1.91718 A60 1.87025 0.00000 0.00000 0.00000 0.00001 1.87026 D1 2.65972 0.00000 -0.00013 -0.00004 -0.00017 2.65955 D2 -0.88944 0.00000 0.00001 -0.00001 0.00000 -0.88944 D3 -1.09000 0.00000 -0.00014 -0.00004 -0.00018 -1.09018 D4 1.64403 0.00000 -0.00001 0.00000 -0.00001 1.64401 D5 -0.91605 0.00000 0.00006 0.00003 0.00010 -0.91595 D6 -2.99187 0.00000 0.00010 0.00003 0.00013 -2.99173 D7 1.14188 0.00000 0.00013 0.00002 0.00015 1.14203 D8 1.64957 0.00000 0.00005 0.00003 0.00008 1.64965 D9 -0.42624 0.00000 0.00009 0.00003 0.00012 -0.42613 D10 -2.57568 0.00000 0.00012 0.00002 0.00013 -2.57555 D11 0.01044 0.00000 0.00001 0.00005 0.00007 0.01051 D12 3.13925 0.00000 -0.00011 0.00010 -0.00001 3.13924 D13 -3.10904 0.00000 0.00002 0.00000 0.00002 -3.10901 D14 0.01978 0.00000 -0.00010 0.00004 -0.00006 0.01972 D15 1.86832 0.00000 0.00014 0.00016 0.00030 1.86862 D16 -2.40353 0.00000 0.00013 0.00016 0.00029 -2.40324 D17 -0.25963 0.00000 0.00011 0.00014 0.00025 -0.25939 D18 -1.25240 0.00000 0.00015 0.00011 0.00026 -1.25214 D19 0.75894 0.00000 0.00014 0.00011 0.00024 0.75918 D20 2.90283 0.00000 0.00012 0.00009 0.00021 2.90304 D21 -0.61125 0.00000 0.00019 0.00020 0.00039 -0.61087 D22 2.99726 0.00000 0.00004 0.00017 0.00020 2.99747 D23 2.54268 0.00000 0.00031 0.00016 0.00046 2.54315 D24 -0.13199 0.00000 0.00016 0.00012 0.00028 -0.13171 D25 -0.29526 0.00000 0.00011 -0.00017 -0.00007 -0.29533 D26 -2.43797 0.00000 0.00019 -0.00018 0.00001 -2.43796 D27 1.83178 0.00000 0.00017 -0.00018 -0.00002 1.83176 D28 2.83368 0.00000 -0.00002 -0.00013 -0.00015 2.83354 D29 0.69097 0.00000 0.00007 -0.00013 -0.00006 0.69090 D30 -1.32246 0.00000 0.00004 -0.00014 -0.00010 -1.32256 D31 1.18885 0.00000 -0.00012 0.00000 -0.00012 1.18873 D32 -2.97631 0.00000 -0.00010 0.00001 -0.00009 -2.97640 D33 -0.88538 0.00000 -0.00006 0.00000 -0.00006 -0.88544 D34 -2.35254 0.00000 0.00000 0.00004 0.00004 -2.35250 D35 -0.23451 0.00000 0.00002 0.00004 0.00007 -0.23445 D36 1.85641 0.00000 0.00006 0.00004 0.00010 1.85651 D37 2.89351 0.00000 -0.00010 -0.00019 -0.00029 2.89322 D38 -1.35301 0.00000 -0.00011 -0.00020 -0.00031 -1.35333 D39 0.76015 0.00000 -0.00011 -0.00018 -0.00029 0.75985 D40 0.77792 0.00000 -0.00014 -0.00020 -0.00034 0.77758 D41 2.81458 0.00000 -0.00015 -0.00022 -0.00036 2.81422 D42 -1.35545 0.00000 -0.00014 -0.00020 -0.00034 -1.35579 D43 -1.24435 0.00000 -0.00013 -0.00019 -0.00032 -1.24467 D44 0.79231 0.00000 -0.00014 -0.00021 -0.00034 0.79196 D45 2.90547 0.00000 -0.00014 -0.00019 -0.00032 2.90514 D46 3.10660 0.00000 0.00011 0.00007 0.00018 3.10678 D47 1.06851 0.00000 0.00013 0.00008 0.00021 1.06871 D48 -1.04553 0.00000 0.00011 0.00006 0.00017 -1.04535 D49 0.97525 0.00000 0.00010 0.00009 0.00019 0.97544 D50 -1.06284 0.00000 0.00011 0.00010 0.00021 -1.06263 D51 3.10631 0.00000 0.00010 0.00008 0.00018 3.10649 D52 -1.06394 0.00000 0.00012 0.00008 0.00019 -1.06375 D53 -3.10204 0.00000 0.00013 0.00009 0.00022 -3.10182 D54 1.06711 0.00000 0.00012 0.00007 0.00019 1.06730 D55 0.80077 0.00000 -0.00011 0.00011 0.00001 0.80077 D56 2.95035 0.00000 -0.00020 0.00012 -0.00007 2.95028 D57 -1.30841 0.00000 -0.00020 0.00013 -0.00006 -1.30847 D58 2.93521 0.00000 -0.00011 0.00009 -0.00002 2.93519 D59 -1.19840 0.00000 -0.00020 0.00010 -0.00010 -1.19849 D60 0.82603 0.00000 -0.00020 0.00011 -0.00009 0.82594 D61 -1.31355 0.00000 -0.00013 0.00011 -0.00003 -1.31357 D62 0.83603 0.00000 -0.00022 0.00012 -0.00010 0.83593 D63 2.86046 0.00000 -0.00022 0.00013 -0.00009 2.86037 D64 -2.28673 0.00000 0.00005 -0.00001 0.00005 -2.28669 D65 1.98398 0.00000 0.00004 0.00000 0.00004 1.98402 D66 -0.14566 0.00000 0.00004 -0.00002 0.00001 -0.14564 D67 1.87943 0.00000 0.00010 -0.00001 0.00009 1.87952 D68 -0.13305 0.00000 0.00009 0.00000 0.00009 -0.13296 D69 -2.26268 0.00000 0.00009 -0.00003 0.00006 -2.26262 D70 -0.17621 0.00000 0.00014 0.00000 0.00014 -0.17607 D71 -2.18868 0.00000 0.00013 0.00001 0.00014 -2.18855 D72 1.96487 0.00000 0.00012 -0.00001 0.00011 1.96497 D73 -1.40657 0.00000 0.00000 0.00006 0.00006 -1.40651 D74 2.85597 0.00000 0.00001 0.00006 0.00007 2.85604 D75 0.70566 0.00000 0.00000 0.00008 0.00007 0.70573 D76 0.73997 0.00000 -0.00002 0.00003 0.00001 0.73998 D77 -1.28067 0.00000 -0.00001 0.00003 0.00002 -1.28065 D78 2.85220 0.00000 -0.00002 0.00004 0.00002 2.85222 D79 2.75300 0.00000 0.00001 0.00005 0.00006 2.75306 D80 0.73237 0.00000 0.00001 0.00005 0.00006 0.73243 D81 -1.41795 0.00000 0.00000 0.00007 0.00007 -1.41788 D82 -0.17832 0.00000 -0.00003 -0.00007 -0.00010 -0.17842 D83 1.91674 0.00000 -0.00009 -0.00006 -0.00015 1.91659 D84 -2.29705 0.00000 -0.00008 -0.00006 -0.00015 -2.29720 D85 1.94265 0.00000 -0.00004 -0.00004 -0.00009 1.94256 D86 -2.24548 0.00000 -0.00011 -0.00004 -0.00014 -2.24562 D87 -0.17608 0.00000 -0.00010 -0.00004 -0.00014 -0.17622 D88 -2.32390 0.00000 -0.00004 -0.00006 -0.00010 -2.32400 D89 -0.22885 0.00000 -0.00010 -0.00005 -0.00015 -0.22900 D90 1.84055 0.00000 -0.00009 -0.00005 -0.00015 1.84040 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001239 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-8.443268D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.376 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,28) 1.4883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3493 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0898 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4974 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4601 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5079 -DE/DX = 0.0 ! ! R9 R(4,19) 1.5021 -DE/DX = 0.0 ! ! R10 R(7,8) 1.1112 -DE/DX = 0.0 ! ! R11 R(7,9) 1.1085 -DE/DX = 0.0 ! ! R12 R(7,10) 1.5362 -DE/DX = 0.0 ! ! R13 R(10,11) 1.1047 -DE/DX = 0.0 ! ! R14 R(10,12) 1.1068 -DE/DX = 0.0 ! ! R15 R(10,13) 1.5337 -DE/DX = 0.0 ! ! R16 R(13,14) 1.1049 -DE/DX = 0.0 ! ! R17 R(13,15) 1.1073 -DE/DX = 0.0 ! ! R18 R(13,16) 1.5352 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1096 -DE/DX = 0.0 ! ! R20 R(16,18) 1.1102 -DE/DX = 0.0 ! ! R21 R(19,20) 1.1028 -DE/DX = 0.0 ! ! R22 R(19,21) 1.1027 -DE/DX = 0.0 ! ! R23 R(19,22) 1.5778 -DE/DX = 0.0 ! ! R24 R(22,23) 1.1028 -DE/DX = 0.0 ! ! R25 R(22,24) 1.1047 -DE/DX = 0.0 ! ! R26 R(22,25) 1.5628 -DE/DX = 0.0 ! ! R27 R(25,26) 1.1049 -DE/DX = 0.0 ! ! R28 R(25,27) 1.102 -DE/DX = 0.0 ! ! R29 R(25,28) 1.5815 -DE/DX = 0.0 ! ! R30 R(28,29) 1.1004 -DE/DX = 0.0 ! ! R31 R(28,30) 1.1027 -DE/DX = 0.0 ! ! A1 A(4,1,5) 121.563 -DE/DX = 0.0 ! ! A2 A(4,1,28) 112.2947 -DE/DX = 0.0 ! ! A3 A(5,1,28) 116.6446 -DE/DX = 0.0 ! ! A4 A(3,2,6) 121.0973 -DE/DX = 0.0 ! ! A5 A(3,2,7) 124.0277 -DE/DX = 0.0 ! ! A6 A(6,2,7) 114.864 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5554 -DE/DX = 0.0 ! ! A8 A(2,3,16) 121.9357 -DE/DX = 0.0 ! ! A9 A(4,3,16) 118.505 -DE/DX = 0.0 ! ! A10 A(1,4,3) 124.6032 -DE/DX = 0.0 ! ! A11 A(1,4,19) 107.8419 -DE/DX = 0.0 ! ! A12 A(3,4,19) 123.048 -DE/DX = 0.0 ! ! A13 A(2,7,8) 108.5253 -DE/DX = 0.0 ! ! A14 A(2,7,9) 109.8778 -DE/DX = 0.0 ! ! A15 A(2,7,10) 112.8811 -DE/DX = 0.0 ! ! A16 A(8,7,9) 105.7958 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.7789 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.7307 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.1753 -DE/DX = 0.0 ! ! A20 A(7,10,12) 109.6671 -DE/DX = 0.0 ! ! A21 A(7,10,13) 110.5039 -DE/DX = 0.0 ! ! A22 A(11,10,12) 106.3177 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.3718 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.7169 -DE/DX = 0.0 ! ! A25 A(10,13,14) 110.3366 -DE/DX = 0.0 ! ! A26 A(10,13,15) 109.6324 -DE/DX = 0.0 ! ! A27 A(10,13,16) 110.8343 -DE/DX = 0.0 ! ! A28 A(14,13,15) 106.3244 -DE/DX = 0.0 ! ! A29 A(14,13,16) 110.0046 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.6047 -DE/DX = 0.0 ! ! A31 A(3,16,13) 112.8038 -DE/DX = 0.0 ! ! A32 A(3,16,17) 110.2276 -DE/DX = 0.0 ! ! A33 A(3,16,18) 108.1704 -DE/DX = 0.0 ! ! A34 A(13,16,17) 109.5219 -DE/DX = 0.0 ! ! A35 A(13,16,18) 109.9739 -DE/DX = 0.0 ! ! A36 A(17,16,18) 105.905 -DE/DX = 0.0 ! ! A37 A(4,19,20) 113.5894 -DE/DX = 0.0 ! ! A38 A(4,19,21) 112.8013 -DE/DX = 0.0 ! ! A39 A(4,19,22) 102.7694 -DE/DX = 0.0 ! ! A40 A(20,19,21) 106.5286 -DE/DX = 0.0 ! ! A41 A(20,19,22) 110.044 -DE/DX = 0.0 ! ! A42 A(21,19,22) 111.1719 -DE/DX = 0.0 ! ! A43 A(19,22,23) 108.5874 -DE/DX = 0.0 ! ! A44 A(19,22,24) 107.4897 -DE/DX = 0.0 ! ! A45 A(19,22,25) 117.2892 -DE/DX = 0.0 ! ! A46 A(23,22,24) 106.896 -DE/DX = 0.0 ! ! A47 A(23,22,25) 107.9758 -DE/DX = 0.0 ! ! A48 A(24,22,25) 108.1568 -DE/DX = 0.0 ! ! A49 A(22,25,26) 108.0714 -DE/DX = 0.0 ! ! A50 A(22,25,27) 108.167 -DE/DX = 0.0 ! ! A51 A(22,25,28) 117.1681 -DE/DX = 0.0 ! ! A52 A(26,25,27) 107.2205 -DE/DX = 0.0 ! ! A53 A(26,25,28) 107.1126 -DE/DX = 0.0 ! ! A54 A(27,25,28) 108.6964 -DE/DX = 0.0 ! ! A55 A(1,28,25) 100.8038 -DE/DX = 0.0 ! ! A56 A(1,28,29) 112.9211 -DE/DX = 0.0 ! ! A57 A(1,28,30) 114.6875 -DE/DX = 0.0 ! ! A58 A(25,28,29) 111.3906 -DE/DX = 0.0 ! ! A59 A(25,28,30) 109.8453 -DE/DX = 0.0 ! ! A60 A(29,28,30) 107.1574 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 152.3907 -DE/DX = 0.0 ! ! D2 D(5,1,4,19) -50.9613 -DE/DX = 0.0 ! ! D3 D(28,1,4,3) -62.4523 -DE/DX = 0.0 ! ! D4 D(28,1,4,19) 94.1958 -DE/DX = 0.0 ! ! D5 D(4,1,28,25) -52.4857 -DE/DX = 0.0 ! ! D6 D(4,1,28,29) -171.4214 -DE/DX = 0.0 ! ! D7 D(4,1,28,30) 65.425 -DE/DX = 0.0 ! ! D8 D(5,1,28,25) 94.5137 -DE/DX = 0.0 ! ! D9 D(5,1,28,29) -24.422 -DE/DX = 0.0 ! ! D10 D(5,1,28,30) -147.5756 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) 0.5983 -DE/DX = 0.0 ! ! D12 D(6,2,3,16) 179.866 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) -178.1346 -DE/DX = 0.0 ! ! D14 D(7,2,3,16) 1.1331 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) 107.0471 -DE/DX = 0.0 ! ! D16 D(3,2,7,9) -137.7119 -DE/DX = 0.0 ! ! D17 D(3,2,7,10) -14.8759 -DE/DX = 0.0 ! ! D18 D(6,2,7,8) -71.7571 -DE/DX = 0.0 ! ! D19 D(6,2,7,9) 43.4839 -DE/DX = 0.0 ! ! D20 D(6,2,7,10) 166.3199 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) -35.0221 -DE/DX = 0.0 ! ! D22 D(2,3,4,19) 171.7306 -DE/DX = 0.0 ! ! D23 D(16,3,4,1) 145.6851 -DE/DX = 0.0 ! ! D24 D(16,3,4,19) -7.5622 -DE/DX = 0.0 ! ! D25 D(2,3,16,13) -16.917 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) -139.6857 -DE/DX = 0.0 ! ! D27 D(2,3,16,18) 104.9532 -DE/DX = 0.0 ! ! D28 D(4,3,16,13) 162.3581 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 39.5895 -DE/DX = 0.0 ! ! D30 D(4,3,16,18) -75.7716 -DE/DX = 0.0 ! ! D31 D(1,4,19,20) 68.1162 -DE/DX = 0.0 ! ! D32 D(1,4,19,21) -170.5299 -DE/DX = 0.0 ! ! D33 D(1,4,19,22) -50.7287 -DE/DX = 0.0 ! ! D34 D(3,4,19,20) -134.7905 -DE/DX = 0.0 ! ! D35 D(3,4,19,21) -13.4367 -DE/DX = 0.0 ! ! D36 D(3,4,19,22) 106.3645 -DE/DX = 0.0 ! ! D37 D(2,7,10,11) 165.7859 -DE/DX = 0.0 ! ! D38 D(2,7,10,12) -77.522 -DE/DX = 0.0 ! ! D39 D(2,7,10,13) 43.5531 -DE/DX = 0.0 ! ! D40 D(8,7,10,11) 44.5714 -DE/DX = 0.0 ! ! D41 D(8,7,10,12) 161.2636 -DE/DX = 0.0 ! ! D42 D(8,7,10,13) -77.6613 -DE/DX = 0.0 ! ! D43 D(9,7,10,11) -71.2963 -DE/DX = 0.0 ! ! D44 D(9,7,10,12) 45.3959 -DE/DX = 0.0 ! ! D45 D(9,7,10,13) 166.471 -DE/DX = 0.0 ! ! D46 D(7,10,13,14) 177.9951 -DE/DX = 0.0 ! ! D47 D(7,10,13,15) 61.2209 -DE/DX = 0.0 ! ! D48 D(7,10,13,16) -59.9043 -DE/DX = 0.0 ! ! D49 D(11,10,13,14) 55.8777 -DE/DX = 0.0 ! ! D50 D(11,10,13,15) -60.8965 -DE/DX = 0.0 ! ! D51 D(11,10,13,16) 177.9783 -DE/DX = 0.0 ! ! D52 D(12,10,13,14) -60.9594 -DE/DX = 0.0 ! ! D53 D(12,10,13,15) -177.7336 -DE/DX = 0.0 ! ! D54 D(12,10,13,16) 61.1412 -DE/DX = 0.0 ! ! D55 D(10,13,16,3) 45.8807 -DE/DX = 0.0 ! ! D56 D(10,13,16,17) 169.0428 -DE/DX = 0.0 ! ! D57 D(10,13,16,18) -74.9663 -DE/DX = 0.0 ! ! D58 D(14,13,16,3) 168.1749 -DE/DX = 0.0 ! ! D59 D(14,13,16,17) -68.663 -DE/DX = 0.0 ! ! D60 D(14,13,16,18) 47.328 -DE/DX = 0.0 ! ! D61 D(15,13,16,3) -75.2608 -DE/DX = 0.0 ! ! D62 D(15,13,16,17) 47.9012 -DE/DX = 0.0 ! ! D63 D(15,13,16,18) 163.8922 -DE/DX = 0.0 ! ! D64 D(4,19,22,23) -131.0202 -DE/DX = 0.0 ! ! D65 D(4,19,22,24) 113.6734 -DE/DX = 0.0 ! ! D66 D(4,19,22,25) -8.3455 -DE/DX = 0.0 ! ! D67 D(20,19,22,23) 107.6831 -DE/DX = 0.0 ! ! D68 D(20,19,22,24) -7.6232 -DE/DX = 0.0 ! ! D69 D(20,19,22,25) -129.6422 -DE/DX = 0.0 ! ! D70 D(21,19,22,23) -10.096 -DE/DX = 0.0 ! ! D71 D(21,19,22,24) -125.4024 -DE/DX = 0.0 ! ! D72 D(21,19,22,25) 112.5787 -DE/DX = 0.0 ! ! D73 D(19,22,25,26) -80.5908 -DE/DX = 0.0 ! ! D74 D(19,22,25,27) 163.6352 -DE/DX = 0.0 ! ! D75 D(19,22,25,28) 40.4312 -DE/DX = 0.0 ! ! D76 D(23,22,25,26) 42.3971 -DE/DX = 0.0 ! ! D77 D(23,22,25,27) -73.3769 -DE/DX = 0.0 ! ! D78 D(23,22,25,28) 163.4191 -DE/DX = 0.0 ! ! D79 D(24,22,25,26) 157.7356 -DE/DX = 0.0 ! ! D80 D(24,22,25,27) 41.9616 -DE/DX = 0.0 ! ! D81 D(24,22,25,28) -81.2424 -DE/DX = 0.0 ! ! D82 D(22,25,28,1) -10.2169 -DE/DX = 0.0 ! ! D83 D(22,25,28,29) 109.821 -DE/DX = 0.0 ! ! D84 D(22,25,28,30) -131.6112 -DE/DX = 0.0 ! ! D85 D(26,25,28,1) 111.3057 -DE/DX = 0.0 ! ! D86 D(26,25,28,29) -128.6564 -DE/DX = 0.0 ! ! D87 D(26,25,28,30) -10.0886 -DE/DX = 0.0 ! ! D88 D(27,25,28,1) -133.1499 -DE/DX = 0.0 ! ! D89 D(27,25,28,29) -13.112 -DE/DX = 0.0 ! ! D90 D(27,25,28,30) 105.4558 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.690052 -0.963305 -0.965376 2 6 0 -1.290865 -0.947548 -0.746398 3 6 0 -0.513802 0.099464 -0.399213 4 6 0 0.878076 0.140251 -0.838443 5 1 0 2.513371 -0.984309 -1.671464 6 1 0 -0.894483 -1.769605 -1.341949 7 6 0 -2.738819 -1.072392 -0.385701 8 1 0 -3.346464 -0.902605 -1.300470 9 1 0 -2.959295 -2.110417 -0.065366 10 6 0 -3.167617 -0.088351 0.713269 11 1 0 -4.269641 -0.034402 0.767555 12 1 0 -2.825452 -0.458288 1.698745 13 6 0 -2.577369 1.302348 0.449243 14 1 0 -2.916519 2.016313 1.221239 15 1 0 -2.953009 1.688394 -0.518263 16 6 0 -1.043329 1.248185 0.421599 17 1 0 -0.645198 2.209985 0.037217 18 1 0 -0.648780 1.146584 1.454314 19 6 0 1.760238 1.341986 -0.654404 20 1 0 2.348253 1.599293 -1.551178 21 1 0 1.195772 2.248269 -0.378699 22 6 0 2.722379 0.892869 0.512615 23 1 0 2.748324 1.690668 1.273473 24 1 0 3.741160 0.816819 0.092277 25 6 0 2.392202 -0.452689 1.235722 26 1 0 1.594261 -0.257839 1.974690 27 1 0 3.286138 -0.769590 1.796781 28 6 0 1.906650 -1.657274 0.333243 29 1 0 2.669758 -2.447865 0.274615 30 1 0 1.001286 -2.110795 0.769692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.988991 0.000000 3 C 2.511372 1.349296 0.000000 4 C 1.375955 2.428186 1.460106 0.000000 5 H 1.084830 3.915267 3.457885 2.152383 0.000000 6 H 2.733449 1.089760 2.127696 2.653871 3.512654 7 C 4.467977 1.497417 2.514782 3.841537 5.407998 8 H 5.048016 2.129436 3.136938 4.375814 5.872136 9 H 4.872608 2.144697 3.312924 4.515370 5.813583 10 C 5.213477 2.528051 2.883682 4.339089 6.226019 11 H 6.275655 3.463956 3.935174 5.395250 7.270515 12 H 5.267102 2.927978 3.171157 4.528983 6.335459 13 C 5.034403 2.854239 2.534781 3.866355 5.970078 14 H 5.905922 3.911371 3.474655 4.707531 6.845084 15 H 5.365579 3.124573 2.913521 4.144451 6.193103 16 C 3.779651 2.499347 1.507877 2.550886 4.692021 17 H 4.065509 3.316769 2.159175 2.714949 4.806212 18 H 3.971986 3.104963 2.133130 2.932700 4.930558 19 C 2.327230 3.815712 2.603890 1.502081 2.648259 20 H 2.709852 4.514117 3.430433 2.190483 2.591666 21 H 3.301926 4.065933 2.745984 2.180834 3.722482 22 C 2.587574 4.591120 3.454532 2.406916 2.887505 23 H 3.629870 5.230212 3.996407 3.218976 3.985394 24 H 2.914536 5.397930 4.342909 3.085650 2.803982 25 C 2.366131 4.211730 3.379755 2.635586 2.957877 26 H 3.025037 4.025416 3.194841 2.930036 3.829747 27 H 3.196018 5.239121 4.474057 3.683881 3.559775 28 C 1.488261 3.448687 3.079157 2.379476 2.199965 29 H 2.168253 4.356600 4.132552 3.338767 2.440016 30 H 2.191254 2.984231 2.923538 2.769203 3.084577 6 7 8 9 10 6 H 0.000000 7 C 2.191368 0.000000 8 H 2.601081 1.111243 0.000000 9 H 2.451380 1.108476 1.770365 0.000000 10 C 3.495379 1.536210 2.179481 2.176792 0.000000 11 H 4.341961 2.179642 2.425440 2.592412 1.104679 12 H 3.833277 2.174752 3.076388 2.420648 1.106840 13 C 3.934129 2.522417 2.918016 3.472413 1.533670 14 H 4.999174 3.486250 3.881231 4.322856 2.179609 15 H 4.107767 2.772254 2.734946 3.825719 2.172452 16 C 3.498473 2.985214 3.591079 3.897213 2.526657 17 H 4.219169 3.916135 4.332950 4.902188 3.478791 18 H 4.047668 3.560586 4.366406 4.272699 2.901508 19 C 4.147561 5.113016 5.615513 5.877078 5.310380 20 H 4.680661 5.862981 6.225122 6.643768 6.196828 21 H 4.630370 5.148577 5.604424 6.030000 5.068663 22 C 4.858998 5.873152 6.583453 6.452535 5.974538 23 H 5.664271 6.363654 7.106101 6.986963 6.202990 24 H 5.498707 6.766662 7.424996 7.313662 6.995438 25 C 4.379606 5.416680 6.290229 5.751470 5.596184 26 H 4.413544 5.001052 5.962646 5.322475 4.929035 27 H 5.322522 6.415218 7.321343 6.653633 6.579440 28 C 3.265766 4.737019 5.552814 4.903228 5.324859 29 H 3.972043 5.619666 6.408092 5.649398 6.311472 30 H 2.858212 4.049889 4.964698 4.047657 4.633920 11 12 13 14 15 11 H 0.000000 12 H 1.769881 0.000000 13 C 2.179910 2.173163 0.000000 14 H 2.498440 2.521895 1.104874 0.000000 15 H 2.520888 3.088631 1.107341 1.770517 0.000000 16 C 3.489098 2.778329 1.535245 2.176761 2.173477 17 H 4.325188 3.825423 2.174133 2.568718 2.430351 18 H 3.870012 2.715374 2.180340 2.439957 3.081248 19 C 6.346325 5.459564 4.475985 5.083779 4.727920 20 H 7.200139 6.446926 5.324623 5.964732 5.401688 21 H 6.032845 5.273657 3.977040 4.418658 4.188713 22 C 7.057845 5.831891 5.315921 5.793225 5.822852 23 H 7.244560 5.988810 5.403068 5.674435 5.976246 24 H 8.084152 6.879464 6.347202 6.858428 6.778222 25 C 6.691359 5.238161 5.328727 5.854801 6.019300 26 H 5.991030 4.432853 4.707830 5.107503 5.538980 27 H 7.660914 6.120298 6.363136 6.823889 7.094228 28 C 6.400696 5.069019 5.373941 6.127539 5.961111 29 H 7.363631 6.015305 6.451894 7.213285 7.025155 30 H 5.665164 4.270578 4.955704 5.708425 5.632860 16 17 18 19 20 16 C 0.000000 17 H 1.109647 0.000000 18 H 1.110176 1.771722 0.000000 19 C 3.004425 2.649129 3.207529 0.000000 20 H 3.939284 3.443356 4.268506 1.102802 0.000000 21 H 2.579577 1.887756 2.824185 1.102716 1.767510 22 C 3.783529 3.647105 3.509400 1.577770 2.213198 23 H 3.911279 3.648837 3.445149 2.194220 2.854305 24 H 4.815170 4.602617 4.608196 2.181143 2.292029 25 C 3.919010 4.213318 3.442823 2.681942 3.461123 26 H 3.411316 3.854754 2.697115 3.082065 4.055760 27 H 4.970596 5.237302 4.390055 3.577071 4.207145 28 C 4.141482 4.642764 3.955837 3.161083 3.788309 29 H 5.241127 5.721964 5.032341 4.006654 4.451558 30 H 3.947704 4.681514 3.715097 3.811267 4.578811 21 22 23 24 25 21 H 0.000000 22 C 2.227573 0.000000 23 H 2.334739 1.102752 0.000000 24 H 2.958018 1.104709 1.773290 0.000000 25 C 3.366448 1.562826 2.173069 2.176880 0.000000 26 H 3.460897 2.175877 2.370706 3.050827 1.104875 27 H 4.267297 2.175012 2.572152 2.372567 1.101969 28 C 4.033048 2.683434 3.577872 3.089438 1.581536 29 H 4.965192 3.349614 4.258092 3.440830 2.231926 30 H 4.511992 3.471347 4.213913 4.066537 2.213853 26 27 28 29 30 26 H 0.000000 27 H 1.776510 0.000000 28 C 2.179531 2.198389 0.000000 29 H 2.973746 2.348089 1.100366 0.000000 30 H 2.288468 2.841529 1.102657 1.772715 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718754 1.095121 -0.801428 2 6 0 1.261864 1.115301 -0.578764 3 6 0 0.512629 0.002267 -0.435927 4 6 0 -0.878315 0.008498 -0.879938 5 1 0 -2.543288 1.226473 -1.494065 6 1 0 0.843536 2.023663 -1.011727 7 6 0 2.706584 1.207727 -0.196010 8 1 0 3.317191 1.227428 -1.124252 9 1 0 2.900546 2.172978 0.313293 10 6 0 3.162184 0.047100 0.701382 11 1 0 4.265307 0.012281 0.748514 12 1 0 2.811881 0.217573 1.737394 13 6 0 2.607778 -1.284513 0.180242 14 1 0 2.966332 -2.121143 0.806530 15 1 0 2.991986 -1.473302 -0.841006 16 6 0 1.072814 -1.265552 0.157805 17 1 0 0.699198 -2.148546 -0.400809 18 1 0 0.677155 -1.368772 1.189935 19 6 0 -1.728826 -1.228716 -0.926639 20 1 0 -2.311188 -1.329030 -1.857748 21 1 0 -1.140721 -2.155744 -0.823029 22 6 0 -2.700704 -1.030308 0.300327 23 1 0 -2.704967 -1.956565 0.898734 24 1 0 -3.721675 -0.903283 -0.101996 25 6 0 -2.404496 0.164558 1.263127 26 1 0 -1.600787 -0.144315 1.955514 27 1 0 -3.305581 0.348039 1.870346 28 6 0 -1.951499 1.528559 0.603165 29 1 0 -2.734894 2.296327 0.690512 30 1 0 -1.057593 1.915688 1.119804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7979903 0.6152038 0.5483707 ********************************************************************** 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 -- -1.09616 -1.06639 -0.96723 -0.95829 -0.93448 Alpha occ. eigenvalues -- -0.90120 -0.80424 -0.78162 -0.75736 -0.73318 Alpha occ. eigenvalues -- -0.66642 -0.63148 -0.59457 -0.57734 -0.55348 Alpha occ. eigenvalues -- -0.54798 -0.53766 -0.52750 -0.50792 -0.49699 Alpha occ. eigenvalues -- -0.47833 -0.47704 -0.46846 -0.46280 -0.44493 Alpha occ. eigenvalues -- -0.43571 -0.42642 -0.41588 -0.40973 -0.40589 Alpha occ. eigenvalues -- -0.39602 -0.35393 -0.28276 Alpha virt. eigenvalues -- 0.00779 0.07587 0.14205 0.14539 0.14955 Alpha virt. eigenvalues -- 0.15424 0.15581 0.16830 0.17242 0.17833 Alpha virt. eigenvalues -- 0.18252 0.18867 0.19758 0.20397 0.20679 Alpha virt. eigenvalues -- 0.21190 0.21422 0.21840 0.22376 0.22563 Alpha virt. eigenvalues -- 0.22757 0.23053 0.23202 0.23451 0.23703 Alpha virt. eigenvalues -- 0.23982 0.24053 0.24104 0.24167 0.24450 Alpha virt. eigenvalues -- 0.24584 0.25044 0.25265 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09616 -1.06639 -0.96723 -0.95829 -0.93448 1 1 C 1S 0.32770 -0.16851 0.07635 0.19702 -0.11016 2 1PX 0.03414 0.01394 -0.07859 0.06919 0.01927 3 1PY -0.10180 0.04141 0.08576 0.00415 -0.07947 4 1PZ 0.07425 -0.04044 0.10014 0.03509 -0.10340 5 2 C 1S 0.17577 0.27525 -0.00117 0.38617 0.17688 6 1PX -0.03246 0.06324 0.13999 -0.06960 0.10808 7 1PY -0.06089 -0.07620 0.08817 -0.03660 0.05912 8 1PZ 0.01566 0.04011 0.02056 -0.00562 0.00691 9 3 C 1S 0.28300 0.22975 -0.31216 0.28705 -0.07571 10 1PX -0.04409 0.13584 0.06733 -0.01177 -0.00645 11 1PY 0.00482 0.00094 0.07805 0.19138 0.09932 12 1PZ -0.00003 0.02972 0.01194 -0.05563 -0.04718 13 4 C 1S 0.38760 -0.10013 -0.26296 0.16595 0.07038 14 1PX -0.05849 0.12110 -0.09008 0.10387 -0.06998 15 1PY 0.01204 -0.01121 0.09580 0.15390 -0.09569 16 1PZ 0.06186 -0.00621 0.00031 0.02668 -0.04306 17 5 H 1S 0.11704 -0.06941 0.03735 0.05359 -0.02877 18 6 H 1S 0.06684 0.07882 0.00636 0.17994 0.08186 19 7 C 1S 0.11400 0.33412 0.28731 0.13421 0.34905 20 1PX -0.02705 -0.03571 0.03871 -0.10107 -0.00934 21 1PY -0.03102 -0.07993 -0.02028 0.04786 0.02439 22 1PZ 0.00587 0.02520 0.03268 -0.04957 -0.00208 23 8 H 1S 0.04386 0.13306 0.12595 0.05335 0.15491 24 9 H 1S 0.03999 0.12286 0.13208 0.06224 0.16772 25 10 C 1S 0.11883 0.36329 0.27018 -0.16759 0.10843 26 1PX -0.03020 -0.06501 0.01062 -0.00492 0.01691 27 1PY -0.00731 -0.01254 0.05489 0.10294 0.14091 28 1PZ -0.02265 -0.06221 -0.02989 -0.01008 -0.03051 29 11 H 1S 0.04114 0.13644 0.12745 -0.08082 0.05542 30 12 H 1S 0.05037 0.14941 0.10961 -0.07194 0.04139 31 13 C 1S 0.13646 0.35494 0.03100 -0.31274 -0.23905 32 1PX -0.03253 -0.03667 0.10094 0.00610 0.08688 33 1PY 0.02860 0.08110 0.06572 0.00968 0.06205 34 1PZ 0.00057 0.01092 0.02419 -0.02456 0.00034 35 14 H 1S 0.04920 0.13245 0.01215 -0.15267 -0.11866 36 15 H 1S 0.05644 0.14695 0.01529 -0.12833 -0.09603 37 16 C 1S 0.19638 0.29375 -0.26741 -0.17559 -0.31269 38 1PX -0.01160 0.07965 0.08207 -0.08676 -0.04554 39 1PY 0.04464 0.05799 -0.02590 0.08510 0.01942 40 1PZ -0.01990 -0.00983 0.04241 -0.03307 -0.00937 41 17 H 1S 0.08876 0.09980 -0.14444 -0.09726 -0.12996 42 18 H 1S 0.08568 0.11256 -0.11165 -0.08460 -0.13757 43 19 C 1S 0.31052 -0.14311 -0.23314 -0.23311 0.32963 44 1PX 0.01275 0.02633 -0.07795 0.06220 -0.04599 45 1PY 0.08738 -0.04374 -0.01315 0.04823 -0.00400 46 1PZ 0.05321 -0.02622 0.02024 -0.04628 0.01787 47 20 H 1S 0.11662 -0.06015 -0.09276 -0.10445 0.15549 48 21 H 1S 0.12144 -0.03547 -0.13206 -0.11771 0.13025 49 22 C 1S 0.28292 -0.17246 0.06099 -0.30552 0.23980 50 1PX 0.05882 -0.02287 -0.04016 -0.00996 0.02374 51 1PY 0.05422 -0.03425 0.07174 0.02739 -0.06625 52 1PZ -0.02567 0.00910 0.09207 0.01639 -0.08526 53 23 H 1S 0.10487 -0.06372 0.02269 -0.14850 0.11450 54 24 H 1S 0.11452 -0.07393 0.03501 -0.13637 0.10999 55 25 C 1S 0.27571 -0.17296 0.30646 -0.10635 -0.12745 56 1PX 0.02566 -0.00616 -0.00245 0.03737 -0.03363 57 1PY 0.00233 -0.00223 0.06367 0.10056 -0.12955 58 1PZ -0.07780 0.04407 -0.00748 0.00940 -0.02168 59 26 H 1S 0.11671 -0.06664 0.12440 -0.04658 -0.06116 60 27 H 1S 0.09942 -0.06694 0.14599 -0.05398 -0.06151 61 28 C 1S 0.27775 -0.16348 0.32625 0.15007 -0.32382 62 1PX 0.00967 0.00843 -0.03606 0.04184 0.00254 63 1PY -0.08822 0.04862 -0.03603 0.01734 0.00219 64 1PZ -0.04792 0.02263 0.02438 -0.05326 -0.00468 65 29 H 1S 0.09551 -0.06151 0.15067 0.05734 -0.14839 66 30 H 1S 0.10976 -0.05567 0.13129 0.08064 -0.14573 6 7 8 9 10 O O O O O Eigenvalues -- -0.90120 -0.80424 -0.78162 -0.75736 -0.73318 1 1 C 1S 0.35934 -0.02520 -0.21310 -0.26801 -0.12896 2 1PX 0.02518 -0.10663 0.07561 -0.02565 0.08509 3 1PY -0.07546 0.09373 -0.04769 0.12400 -0.14076 4 1PZ -0.03000 0.07498 0.03293 0.12247 -0.06320 5 2 C 1S -0.24471 -0.06187 -0.27385 0.16588 0.06770 6 1PX 0.02899 0.21667 -0.03222 -0.13038 0.07678 7 1PY 0.05727 0.09036 -0.07909 -0.05804 0.12145 8 1PZ -0.00502 0.03158 0.03404 -0.02185 -0.05106 9 3 C 1S -0.21117 -0.15727 0.16130 0.09055 -0.13471 10 1PX -0.12641 0.07491 -0.17838 0.06166 -0.08228 11 1PY -0.02727 -0.19695 -0.16359 0.14825 0.04230 12 1PZ -0.02622 0.08446 0.01301 -0.05029 -0.08111 13 4 C 1S 0.25566 -0.15896 0.17276 -0.13824 0.17957 14 1PX -0.17587 -0.08885 0.15549 0.10316 -0.06011 15 1PY 0.07171 -0.14272 -0.13415 -0.17339 -0.09030 16 1PZ -0.03974 -0.01669 0.05071 -0.00546 -0.05548 17 5 H 1S 0.16117 0.01387 -0.14936 -0.14833 -0.08948 18 6 H 1S -0.08790 -0.03725 -0.16641 0.08009 0.08241 19 7 C 1S -0.00210 0.29487 0.02466 -0.20252 0.09549 20 1PX 0.10773 0.00392 0.17380 -0.07463 -0.04227 21 1PY -0.04216 0.10784 -0.06440 -0.07647 0.09080 22 1PZ 0.06026 -0.05102 0.13496 0.00990 -0.11643 23 8 H 1S 0.00468 0.15657 0.00041 -0.11996 0.08959 24 9 H 1S 0.00484 0.17212 0.03244 -0.13510 0.05491 25 10 C 1S 0.25009 -0.20603 0.29219 0.09493 -0.19436 26 1PX 0.03787 -0.04573 0.08375 0.01998 -0.02361 27 1PY -0.03836 0.15562 0.13265 -0.11882 -0.07804 28 1PZ 0.01068 -0.05944 0.07570 0.03820 -0.09955 29 11 H 1S 0.13492 -0.12381 0.18072 0.05810 -0.10398 30 12 H 1S 0.10772 -0.10079 0.16953 0.04776 -0.14695 31 13 C 1S 0.14927 -0.16876 -0.28943 0.09302 0.23252 32 1PX 0.09615 -0.16931 0.03025 0.12709 0.05796 33 1PY 0.03173 -0.05051 0.13464 0.03527 -0.13332 34 1PZ 0.03457 -0.04468 0.05636 0.01854 -0.06672 35 14 H 1S 0.08249 -0.10078 -0.16620 0.05690 0.15600 36 15 H 1S 0.06509 -0.07932 -0.16700 0.05283 0.16875 37 16 C 1S -0.13623 0.28916 0.02136 -0.22745 -0.11646 38 1PX 0.06211 -0.08258 -0.20578 0.04888 0.11665 39 1PY -0.05299 -0.08184 0.07512 0.06460 -0.09691 40 1PZ 0.02497 0.00708 -0.02002 -0.03650 -0.02151 41 17 H 1S -0.05391 0.19037 0.02493 -0.11676 -0.01695 42 18 H 1S -0.05906 0.15158 0.03900 -0.13596 -0.08134 43 19 C 1S 0.11717 0.21096 0.01329 0.31615 0.12523 44 1PX 0.05695 0.02519 0.16345 -0.00997 0.15428 45 1PY 0.09222 -0.08753 0.01988 -0.16314 0.06933 46 1PZ -0.08191 -0.05523 -0.01978 -0.06538 -0.11069 47 20 H 1S 0.06871 0.11806 -0.03737 0.18814 0.05807 48 21 H 1S 0.01751 0.15745 0.04924 0.20699 0.06009 49 22 C 1S -0.28934 -0.14961 -0.18522 -0.08004 -0.28954 50 1PX 0.04683 0.05543 0.06974 0.05688 0.12379 51 1PY -0.01573 -0.03682 0.05918 -0.08946 0.13017 52 1PZ -0.13142 -0.10705 0.06847 -0.13423 0.05472 53 23 H 1S -0.16541 -0.08318 -0.09170 -0.03509 -0.18183 54 24 H 1S -0.12999 -0.07645 -0.13360 -0.04388 -0.20495 55 25 C 1S -0.34898 -0.10954 0.19287 -0.08834 0.30016 56 1PX 0.04827 0.04400 0.03909 0.04716 0.03974 57 1PY 0.08971 0.13620 0.04599 0.15536 0.04691 58 1PZ -0.04713 -0.01336 0.10038 0.01247 0.16341 59 26 H 1S -0.17173 -0.05510 0.13636 -0.04100 0.20505 60 27 H 1S -0.18819 -0.06194 0.10663 -0.04304 0.17735 61 28 C 1S 0.05091 0.25062 -0.00052 0.29142 -0.12974 62 1PX 0.04575 -0.02117 -0.00025 -0.00185 -0.01442 63 1PY 0.03721 0.08216 -0.04604 0.13577 -0.13055 64 1PZ -0.14470 0.01546 0.14096 0.13195 0.15497 65 29 H 1S 0.01316 0.15572 -0.01166 0.19572 -0.10026 66 30 H 1S 0.00919 0.12122 0.02741 0.19771 -0.05009 11 12 13 14 15 O O O O O Eigenvalues -- -0.66642 -0.63148 -0.59457 -0.57734 -0.55348 1 1 C 1S 0.15935 -0.06348 -0.09697 -0.19999 0.06355 2 1PX -0.17384 0.16514 0.15590 0.04865 0.24060 3 1PY -0.00457 -0.04255 -0.16348 -0.15554 -0.04003 4 1PZ -0.15974 0.07577 0.17891 -0.03128 -0.17382 5 2 C 1S 0.18531 0.16500 -0.02453 -0.00235 -0.11306 6 1PX -0.01565 -0.07645 0.13624 0.03932 -0.07993 7 1PY -0.03991 0.35162 -0.12516 0.03971 -0.13120 8 1PZ 0.04062 -0.05946 0.15571 0.02073 0.05632 9 3 C 1S -0.07312 -0.21114 -0.04788 -0.00336 0.00901 10 1PX 0.27968 -0.16377 0.13138 -0.05392 0.00471 11 1PY 0.07325 0.11028 0.00777 -0.02270 0.12116 12 1PZ 0.08413 0.00816 0.16008 -0.00542 -0.02104 13 4 C 1S -0.18533 0.05062 0.01460 0.16915 0.04121 14 1PX -0.22861 -0.01029 -0.20462 -0.03793 0.03155 15 1PY 0.01094 0.06706 0.01263 -0.09571 0.29471 16 1PZ -0.11397 0.04783 0.11404 -0.06247 -0.13701 17 5 H 1S 0.22086 -0.14714 -0.22082 -0.12196 -0.01100 18 6 H 1S 0.06193 0.30161 -0.15484 0.00147 -0.11904 19 7 C 1S -0.15996 -0.07841 0.02497 0.01557 0.05607 20 1PX -0.17730 -0.09796 -0.14761 -0.06460 0.11853 21 1PY -0.09929 0.17835 -0.11326 0.06785 0.00056 22 1PZ 0.08346 0.06850 0.05020 0.05224 0.10481 23 8 H 1S -0.18180 -0.10538 -0.07419 -0.04633 0.01104 24 9 H 1S -0.12497 0.07521 -0.05793 0.05691 0.07585 25 10 C 1S 0.12398 0.07449 -0.03310 -0.01740 -0.03315 26 1PX -0.06994 0.05250 -0.25509 -0.10632 -0.10118 27 1PY -0.00335 -0.01712 -0.01463 -0.00182 0.11079 28 1PZ 0.15023 0.27200 -0.04759 0.09568 -0.02146 29 11 H 1S 0.01754 0.07827 -0.18989 -0.07865 -0.09118 30 12 H 1S 0.15911 0.19045 0.00706 0.07544 0.00484 31 13 C 1S -0.13859 -0.05141 0.03186 0.01976 0.01676 32 1PX -0.11405 -0.03842 -0.11399 -0.07773 -0.13586 33 1PY 0.12444 -0.12090 0.14361 -0.01504 -0.02603 34 1PZ 0.11749 0.23779 0.03956 0.11399 0.01480 35 14 H 1S -0.10631 0.11583 -0.06859 0.04474 -0.00303 36 15 H 1S -0.17210 -0.16073 -0.05413 -0.07880 -0.03119 37 16 C 1S 0.10012 0.09866 -0.01634 0.02407 0.02186 38 1PX 0.00846 -0.05042 0.13043 0.06396 0.13094 39 1PY 0.04167 -0.25811 0.19381 0.03810 -0.01949 40 1PZ 0.09489 0.23054 0.11472 0.08992 0.08076 41 17 H 1S -0.00327 0.11850 -0.18973 -0.07570 -0.04111 42 18 H 1S 0.09808 0.21711 0.02227 0.04237 0.03339 43 19 C 1S 0.12941 -0.02749 0.01894 -0.03230 -0.00174 44 1PX -0.05399 0.02895 -0.07041 -0.09206 -0.18576 45 1PY -0.02392 -0.02273 0.15633 0.31785 -0.15541 46 1PZ -0.16564 0.08721 0.15036 -0.13935 -0.27721 47 20 H 1S 0.16976 -0.07202 -0.06589 0.07774 0.24188 48 21 H 1S 0.04617 0.02526 -0.11463 -0.24956 -0.00062 49 22 C 1S -0.18112 0.03451 0.03446 0.03661 -0.03479 50 1PX 0.04486 0.05731 0.18825 -0.28455 -0.19731 51 1PY 0.11445 -0.06878 0.03202 0.21435 -0.24110 52 1PZ -0.02802 0.03012 -0.07804 -0.19337 0.01179 53 23 H 1S -0.15512 0.06598 -0.03233 -0.18294 0.13202 54 24 H 1S -0.09179 -0.03375 -0.08432 0.26367 0.09027 55 25 C 1S 0.17458 -0.04198 -0.02945 -0.03219 -0.02051 56 1PX -0.03986 0.10636 0.27210 -0.28361 0.01377 57 1PY 0.02945 -0.03953 -0.02215 0.17166 0.01600 58 1PZ 0.09765 0.00335 -0.11046 -0.11544 0.32535 59 26 H 1S 0.09475 0.04429 0.07734 -0.23895 0.13860 60 27 H 1S 0.13919 -0.08099 -0.21140 0.12361 0.11087 61 28 C 1S -0.14539 0.02041 0.03309 0.05286 -0.01559 62 1PX -0.11122 0.14846 0.22611 -0.19470 0.23060 63 1PY -0.11353 0.00664 -0.13870 0.07560 0.15450 64 1PZ -0.04250 0.04687 0.06811 0.17388 0.17948 65 29 H 1S -0.07014 -0.05432 -0.15636 0.16663 -0.03465 66 30 H 1S -0.15828 0.10726 0.12248 -0.01073 0.21797 16 17 18 19 20 O O O O O Eigenvalues -- -0.54798 -0.53766 -0.52750 -0.50792 -0.49699 1 1 C 1S -0.05219 -0.02865 -0.00749 -0.05368 -0.06233 2 1PX 0.12810 0.07179 0.04300 -0.18483 0.02402 3 1PY -0.11649 -0.07649 -0.01701 -0.03908 -0.09342 4 1PZ 0.09509 -0.17856 0.06655 -0.28898 -0.02705 5 2 C 1S 0.06313 0.09705 0.01440 0.02007 0.00813 6 1PX -0.11695 0.16865 -0.03870 -0.08731 -0.18896 7 1PY 0.01282 0.12904 -0.00101 -0.06932 -0.29039 8 1PZ -0.13684 -0.10530 0.06518 0.02117 -0.01539 9 3 C 1S -0.05997 -0.17230 -0.03686 0.09514 -0.05176 10 1PX 0.11152 0.02827 0.04084 0.15608 0.09066 11 1PY 0.05435 -0.10420 0.03106 -0.03105 0.36953 12 1PZ -0.03792 -0.09131 -0.09501 0.03954 -0.11460 13 4 C 1S -0.08679 0.16089 -0.00031 -0.02489 0.03478 14 1PX -0.11731 -0.13105 -0.01732 -0.13157 -0.09247 15 1PY 0.13573 -0.07622 0.01506 -0.15338 0.02189 16 1PZ 0.00155 -0.14658 -0.00637 -0.08884 -0.02379 17 5 H 1S -0.14343 0.01550 -0.06055 0.20202 -0.05207 18 6 H 1S 0.10977 0.11376 -0.00078 -0.01324 -0.12292 19 7 C 1S -0.07135 -0.06122 -0.01600 -0.02590 0.03581 20 1PX 0.16168 -0.17345 -0.10115 0.06106 0.23246 21 1PY -0.14485 -0.26494 0.05129 0.20127 -0.19847 22 1PZ -0.16071 -0.12803 0.39888 0.06901 -0.00179 23 8 H 1S 0.12065 -0.02568 -0.28214 -0.02705 0.11013 24 9 H 1S -0.15622 -0.25795 0.14455 0.14742 -0.08233 25 10 C 1S 0.06768 0.10164 0.02866 -0.04771 -0.00793 26 1PX 0.31635 -0.06734 -0.11088 0.23086 0.02423 27 1PY 0.03217 -0.06742 0.28592 0.05998 0.21876 28 1PZ -0.14859 -0.11106 0.15815 0.12562 -0.08953 29 11 H 1S 0.25343 0.00088 -0.06825 0.14992 0.00606 30 12 H 1S -0.13045 -0.01790 0.17065 0.01517 -0.04620 31 13 C 1S -0.09868 -0.04945 0.00163 -0.01482 -0.02998 32 1PX 0.00834 -0.06301 -0.15768 0.05624 -0.19301 33 1PY 0.03523 0.26056 -0.11306 -0.20569 -0.15270 34 1PZ -0.20600 -0.13486 -0.30142 -0.04507 0.08670 35 14 H 1S -0.14930 -0.23678 -0.09905 0.10323 0.06171 36 15 H 1S 0.08475 0.01802 0.16846 0.06096 -0.10195 37 16 C 1S 0.11767 0.05747 -0.00419 0.01434 -0.00171 38 1PX -0.07022 0.01871 0.15857 -0.04719 0.18772 39 1PY -0.16513 -0.08234 -0.19202 0.08740 -0.26207 40 1PZ -0.10096 -0.12005 -0.39650 -0.07344 0.18652 41 17 H 1S 0.18906 0.11441 0.21759 -0.02650 0.04299 42 18 H 1S 0.01825 -0.04943 -0.28972 -0.03045 0.09408 43 19 C 1S -0.00323 -0.05659 -0.01045 -0.00379 0.03540 44 1PX -0.24028 0.19456 0.04220 -0.11832 0.08169 45 1PY 0.06033 0.15779 -0.01905 0.32163 0.02309 46 1PZ -0.08427 0.05016 0.02749 0.09170 0.20232 47 20 H 1S 0.13069 -0.14290 -0.03898 -0.03077 -0.14505 48 21 H 1S -0.11529 -0.03396 0.03980 -0.24262 0.05010 49 22 C 1S 0.00427 0.03674 0.00892 0.05296 0.02042 50 1PX -0.07451 -0.01327 0.00197 0.16776 0.21011 51 1PY 0.14566 -0.14519 0.05169 -0.03026 -0.02128 52 1PZ -0.19991 0.15420 0.01084 -0.07457 0.03343 53 23 H 1S -0.16383 0.16710 -0.02366 0.01539 0.03818 54 24 H 1S 0.11261 -0.02647 0.00292 -0.06719 -0.14762 55 25 C 1S 0.02750 -0.07142 0.01476 -0.03077 -0.00395 56 1PX 0.08972 -0.05430 -0.01804 0.25436 -0.08738 57 1PY 0.09647 -0.07586 0.01174 -0.08909 0.02635 58 1PZ -0.09830 0.12821 -0.07990 0.08711 -0.08034 59 26 H 1S -0.00433 0.00761 -0.04846 0.17936 -0.09394 60 27 H 1S -0.06663 0.03866 -0.01281 -0.14687 0.02256 61 28 C 1S 0.00440 0.03162 0.01018 -0.00474 0.01261 62 1PX 0.14327 0.00825 0.01357 0.01168 -0.24026 63 1PY -0.18692 0.27886 -0.06886 0.19423 0.06615 64 1PZ 0.07553 0.16402 -0.02641 0.24060 0.04169 65 29 H 1S -0.15982 0.16190 -0.03877 0.10585 0.17162 66 30 H 1S 0.05957 0.14049 -0.01447 0.14016 -0.10819 21 22 23 24 25 O O O O O Eigenvalues -- -0.47833 -0.47704 -0.46846 -0.46280 -0.44493 1 1 C 1S 0.01391 0.02349 0.02880 0.02269 0.04194 2 1PX 0.07901 0.05788 0.01768 0.21886 -0.09513 3 1PY -0.12451 -0.04557 -0.15596 -0.11611 0.03137 4 1PZ -0.02538 0.03029 -0.12569 0.17124 -0.16873 5 2 C 1S 0.06036 0.05080 -0.02902 -0.00230 -0.00492 6 1PX 0.05977 0.31770 0.06737 -0.03498 -0.13165 7 1PY 0.00102 -0.30258 0.03197 -0.01725 -0.01902 8 1PZ 0.26584 0.08097 -0.07096 0.00517 0.00357 9 3 C 1S -0.03080 0.01969 0.03100 0.00992 -0.01303 10 1PX 0.00436 0.14475 -0.01208 0.26204 0.09710 11 1PY 0.06586 -0.00473 -0.10147 -0.08438 0.05094 12 1PZ 0.24400 -0.07268 -0.03348 0.13179 0.04112 13 4 C 1S 0.00688 0.01660 0.00165 0.00059 -0.05006 14 1PX -0.12801 -0.07451 0.01708 -0.26426 -0.07189 15 1PY 0.10026 0.00858 0.18269 0.08322 -0.11004 16 1PZ 0.08308 -0.05558 0.06940 -0.01146 -0.01724 17 5 H 1S -0.03931 -0.04031 0.04974 -0.21683 0.16845 18 6 H 1S -0.06215 -0.27789 0.00346 0.00300 0.02799 19 7 C 1S 0.01376 0.04648 -0.01112 -0.06728 -0.01532 20 1PX -0.20215 -0.25136 -0.01517 0.05565 0.12384 21 1PY -0.05039 -0.09089 0.09257 0.28709 0.06138 22 1PZ 0.27128 -0.21049 -0.15052 -0.10635 0.02985 23 8 H 1S -0.24684 0.04999 0.08494 0.05970 0.02565 24 9 H 1S 0.03999 -0.14579 0.00154 0.12839 0.06302 25 10 C 1S -0.01189 -0.02513 0.00208 -0.04843 -0.01140 26 1PX 0.13397 0.08057 -0.04343 0.27719 0.02103 27 1PY 0.06556 -0.00786 -0.11558 -0.11349 -0.02317 28 1PZ -0.21848 0.20406 0.15064 0.16477 -0.04457 29 11 H 1S 0.08788 0.05601 -0.02472 0.20208 0.00976 30 12 H 1S -0.18024 0.10674 0.10326 0.01100 -0.04691 31 13 C 1S -0.02376 -0.07517 0.00743 -0.00018 0.02109 32 1PX 0.31773 0.17640 -0.04276 -0.12459 -0.06330 33 1PY -0.07603 -0.28739 0.06169 0.00766 0.04128 34 1PZ -0.19273 0.22172 0.05420 -0.04227 0.04619 35 14 H 1S 0.02796 0.27140 -0.01982 -0.05650 -0.00972 36 15 H 1S 0.20837 -0.10820 -0.05142 -0.00468 -0.04584 37 16 C 1S -0.02285 -0.05792 0.01031 0.06732 -0.01067 38 1PX -0.30990 -0.17757 0.03856 0.13647 0.08474 39 1PY -0.00552 -0.16381 0.04705 0.26267 0.06216 40 1PZ 0.19252 -0.17337 -0.16649 -0.08390 0.02979 41 17 H 1S 0.00342 0.18601 0.03227 -0.12441 -0.05102 42 18 H 1S 0.20335 -0.09349 -0.12501 -0.08276 -0.01484 43 19 C 1S -0.00242 -0.03666 -0.02580 0.03646 0.02399 44 1PX 0.01771 0.10621 -0.14234 0.08967 0.33088 45 1PY -0.05421 -0.01210 -0.13637 -0.00803 -0.10641 46 1PZ 0.12203 -0.07377 0.32457 -0.04869 0.24490 47 20 H 1S -0.08380 -0.01545 -0.15749 0.00775 -0.27995 48 21 H 1S 0.05776 0.04852 0.04352 0.04491 0.23774 49 22 C 1S -0.02661 -0.00333 -0.00983 -0.02929 0.00930 50 1PX -0.00953 -0.12889 0.06724 0.08618 -0.16583 51 1PY -0.11973 0.01132 -0.31729 -0.08061 0.18506 52 1PZ -0.07040 0.07094 -0.31545 0.21420 -0.11967 53 23 H 1S 0.03516 0.02139 0.07021 0.12789 -0.17270 54 24 H 1S 0.00034 0.06925 0.00650 -0.15112 0.17901 55 25 C 1S -0.02832 -0.01078 -0.00198 -0.02170 -0.00258 56 1PX -0.15275 -0.01742 0.04608 -0.27950 -0.16929 57 1PY 0.13715 0.00222 0.44221 -0.04897 0.04742 58 1PZ 0.10043 -0.02716 0.12996 0.00262 -0.02601 59 26 H 1S -0.07383 -0.03088 -0.01126 -0.16227 -0.11913 60 27 H 1S 0.14355 -0.00661 0.08439 0.16343 0.10513 61 28 C 1S -0.02228 0.02355 -0.01609 0.01635 -0.02407 62 1PX -0.07325 0.13193 -0.19726 0.00628 0.37442 63 1PY 0.01929 -0.03957 -0.22144 0.07033 -0.02526 64 1PZ 0.06687 0.02116 0.19970 -0.10852 0.18276 65 29 H 1S 0.04385 -0.07973 -0.00645 0.03740 -0.23031 66 30 H 1S -0.02507 0.08148 -0.12105 -0.01343 0.29039 26 27 28 29 30 O O O O O Eigenvalues -- -0.43571 -0.42642 -0.41588 -0.40973 -0.40589 1 1 C 1S 0.04669 0.02303 0.00520 0.00402 0.00894 2 1PX 0.11008 -0.12833 -0.00231 0.07628 0.03302 3 1PY 0.11094 0.15012 0.04653 -0.01316 -0.01157 4 1PZ 0.06987 0.25382 0.09486 -0.01413 -0.16835 5 2 C 1S -0.02089 0.04502 0.01398 0.00913 0.00218 6 1PX 0.04102 0.03060 -0.00881 0.17811 0.19356 7 1PY 0.00713 0.04875 -0.01669 -0.08135 0.19515 8 1PZ 0.00755 -0.02841 0.06923 0.10547 0.00151 9 3 C 1S 0.01580 -0.01259 0.00108 -0.03194 0.03044 10 1PX -0.05622 -0.02910 0.02679 -0.06635 -0.14575 11 1PY -0.01971 -0.03106 0.01269 0.09237 -0.22061 12 1PZ 0.02056 0.01756 -0.06002 -0.01186 0.03280 13 4 C 1S -0.04449 0.04327 0.01309 0.07281 0.01078 14 1PX 0.04245 -0.01198 -0.00979 0.07700 0.17356 15 1PY 0.10779 -0.28839 -0.05788 0.08821 0.14493 16 1PZ 0.12873 0.07356 -0.00023 0.02019 0.02059 17 5 H 1S -0.05880 -0.02473 -0.04138 -0.03868 0.07895 18 6 H 1S -0.01628 0.05608 -0.02346 -0.14681 0.08061 19 7 C 1S 0.01254 -0.00525 0.02418 -0.01348 0.02623 20 1PX -0.01467 -0.00613 -0.06358 -0.19691 -0.15575 21 1PY -0.04493 -0.18349 0.08612 0.12856 -0.23958 22 1PZ -0.08621 -0.02142 0.23763 -0.08703 0.06093 23 8 H 1S 0.05871 0.00765 -0.18713 -0.03547 -0.10575 24 9 H 1S -0.05893 -0.14465 0.15737 0.02306 -0.16443 25 10 C 1S 0.00775 -0.01056 0.02964 -0.02642 -0.00181 26 1PX -0.08448 0.11709 0.13405 0.23993 0.21248 27 1PY -0.00491 0.25888 -0.20568 -0.07740 0.25610 28 1PZ 0.07352 0.03556 -0.37728 0.09449 -0.11759 29 11 H 1S -0.06228 0.08722 0.12089 0.19697 0.17189 30 12 H 1S 0.07967 0.02391 -0.34582 -0.01439 -0.12132 31 13 C 1S -0.00868 -0.01339 0.02731 0.00588 -0.00209 32 1PX 0.04127 -0.17041 -0.07131 -0.19256 -0.22151 33 1PY -0.01714 -0.22404 0.16939 0.04999 -0.24756 34 1PZ 0.00697 -0.07082 0.39640 -0.13954 0.10189 35 14 H 1S 0.02021 0.05533 0.07621 -0.15140 0.14971 36 15 H 1S 0.00563 0.02904 -0.33941 0.04808 -0.11352 37 16 C 1S -0.00705 -0.00111 0.02984 0.00468 0.03044 38 1PX -0.05449 0.15433 0.10192 0.21566 0.19100 39 1PY -0.04831 0.08024 -0.12368 -0.00921 0.21242 40 1PZ -0.09152 0.09074 -0.21897 0.12798 -0.02954 41 17 H 1S 0.06917 -0.14300 0.15484 -0.08827 -0.16999 42 18 H 1S -0.05118 0.01926 -0.17995 0.04447 -0.08431 43 19 C 1S 0.07692 0.03194 0.00403 -0.01259 -0.00684 44 1PX -0.26769 0.09231 -0.02399 0.13653 -0.13247 45 1PY 0.01363 0.22607 0.09532 -0.17868 -0.17324 46 1PZ 0.27538 0.02907 0.02200 0.05886 0.00887 47 20 H 1S -0.03200 -0.05842 -0.01088 -0.09518 0.06419 48 21 H 1S -0.05361 -0.11511 -0.05998 0.17089 0.03715 49 22 C 1S 0.01063 -0.05916 -0.01000 -0.00346 0.03476 50 1PX 0.23648 -0.17209 -0.02176 -0.21627 0.15874 51 1PY 0.19696 -0.26723 -0.06488 0.16194 0.10281 52 1PZ -0.29778 -0.13920 -0.07407 -0.14091 0.05002 53 23 H 1S -0.26594 0.09016 0.00559 -0.18137 -0.03237 54 24 H 1S -0.06454 0.11357 0.02699 0.22759 -0.10878 55 25 C 1S -0.00320 -0.05614 -0.01277 0.00085 0.04246 56 1PX -0.23289 -0.00336 0.03447 0.26220 -0.07431 57 1PY -0.26129 0.13739 0.00416 -0.13468 -0.01828 58 1PZ 0.26894 0.34043 0.12874 0.08132 -0.18399 59 26 H 1S 0.05439 0.10949 0.07264 0.23651 -0.11491 60 27 H 1S 0.24221 0.14562 0.02940 -0.16076 -0.01289 61 28 C 1S -0.08019 0.00169 -0.00150 -0.02423 -0.00795 62 1PX 0.12494 0.10031 -0.00849 -0.19224 0.01893 63 1PY 0.35180 -0.09488 0.00979 0.13701 0.00098 64 1PZ -0.18942 -0.25866 -0.11037 -0.05718 0.15575 65 29 H 1S 0.07126 -0.12958 0.00252 0.18085 -0.00468 66 30 H 1S 0.06292 -0.05645 -0.04711 -0.12641 0.06937 31 32 33 34 35 O O O V V Eigenvalues -- -0.39602 -0.35393 -0.28276 0.00779 0.07587 1 1 C 1S -0.01868 -0.04531 -0.04702 0.09275 -0.09171 2 1PX -0.14341 -0.19226 -0.35830 0.34938 -0.16339 3 1PY 0.15004 -0.14958 -0.47566 0.43711 -0.12975 4 1PZ -0.03740 -0.00618 0.17190 -0.22001 0.05108 5 2 C 1S 0.00115 0.01123 0.01308 0.00608 -0.01396 6 1PX 0.17758 -0.13983 0.10251 0.10968 0.14836 7 1PY -0.14714 0.14439 -0.11538 -0.15492 -0.14753 8 1PZ 0.09032 0.44820 -0.37259 -0.37920 -0.49484 9 3 C 1S 0.00045 0.02576 0.03683 -0.00958 0.00442 10 1PX -0.18531 -0.22358 -0.01269 -0.03899 -0.19258 11 1PY 0.17154 0.19434 -0.05012 0.06368 0.21271 12 1PZ -0.14832 0.48490 -0.23106 0.22212 0.58689 13 4 C 1S 0.03198 -0.01546 -0.03614 -0.07453 0.05246 14 1PX 0.23412 -0.04538 -0.10421 -0.10852 0.06817 15 1PY -0.10621 -0.04145 0.02974 -0.04702 0.05831 16 1PZ -0.00119 0.34613 0.49980 0.51766 -0.38438 17 5 H 1S 0.12145 0.09832 0.08640 0.02042 -0.01858 18 6 H 1S -0.20069 -0.00688 -0.00130 0.00151 -0.00732 19 7 C 1S 0.00408 0.00083 -0.00039 -0.00488 -0.00354 20 1PX -0.21993 0.04189 -0.02767 -0.00342 -0.01768 21 1PY 0.16884 -0.05238 0.02901 0.01333 0.01446 22 1PZ -0.07212 -0.17542 0.07701 0.01875 -0.01029 23 8 H 1S -0.04667 0.15999 -0.08858 -0.06556 -0.09190 24 9 H 1S 0.06846 -0.11335 0.06395 0.05340 0.06523 25 10 C 1S -0.00881 0.00362 0.00910 0.00910 0.01711 26 1PX 0.14551 -0.00037 -0.00270 -0.00455 -0.01020 27 1PY -0.17337 -0.04791 0.01560 0.00891 0.02685 28 1PZ 0.07431 0.04416 -0.02281 -0.00862 -0.02016 29 11 H 1S 0.13044 0.00734 0.00036 -0.00094 0.00526 30 12 H 1S -0.00695 0.03382 -0.01540 -0.00382 -0.00317 31 13 C 1S 0.00796 0.01221 0.00647 0.00816 0.02053 32 1PX -0.11374 -0.09752 -0.00623 -0.01390 -0.03883 33 1PY 0.15559 0.01452 0.01206 0.00304 0.00141 34 1PZ -0.14562 0.01935 -0.00065 0.00127 -0.00077 35 14 H 1S -0.20487 -0.02486 -0.00685 -0.00239 0.00579 36 15 H 1S 0.06445 -0.04367 0.00228 -0.00383 -0.00229 37 16 C 1S -0.00433 -0.01499 -0.01686 -0.01775 0.00442 38 1PX 0.13956 0.08996 0.01552 0.00824 -0.02967 39 1PY -0.20853 -0.11490 -0.02229 -0.03554 0.03207 40 1PZ 0.16915 -0.16880 0.05784 -0.00331 -0.01516 41 17 H 1S 0.00930 0.12688 -0.03244 0.02519 0.08052 42 18 H 1S 0.10116 -0.17605 0.04631 -0.03887 -0.10372 43 19 C 1S 0.02334 -0.01989 -0.05091 0.07575 -0.03206 44 1PX -0.15390 0.00300 -0.05513 0.08516 0.00000 45 1PY 0.10680 0.00657 -0.11788 0.13429 -0.02329 46 1PZ -0.00499 -0.10660 -0.04932 -0.02549 -0.02971 47 20 H 1S 0.08269 0.07670 0.06250 0.07188 -0.05731 48 21 H 1S -0.13987 -0.01255 0.03661 -0.03815 0.02514 49 22 C 1S 0.02317 -0.03684 -0.06258 -0.01658 0.02757 50 1PX 0.19976 -0.06539 -0.06988 -0.05186 0.05040 51 1PY -0.06895 -0.01757 -0.00302 0.02143 -0.02312 52 1PZ 0.03335 0.10035 0.07981 0.07631 -0.07687 53 23 H 1S 0.07841 0.04226 0.00890 0.02116 -0.00569 54 24 H 1S -0.16183 0.00034 -0.00077 0.02290 -0.01016 55 25 C 1S 0.01721 -0.03003 -0.06969 0.03400 -0.00392 56 1PX -0.18172 -0.01152 -0.04839 0.03230 -0.01404 57 1PY 0.09196 -0.03333 -0.11667 0.10898 -0.04209 58 1PZ -0.07764 0.01203 0.08595 -0.04959 0.00060 59 26 H 1S -0.16519 -0.00814 0.00845 -0.02230 0.01339 60 27 H 1S 0.11395 -0.00739 0.02547 -0.02367 0.01722 61 28 C 1S 0.01556 -0.03723 -0.03456 -0.06734 0.05066 62 1PX 0.18069 -0.01862 0.04373 -0.04353 0.02132 63 1PY -0.11052 0.04266 0.09252 0.02369 -0.02073 64 1PZ 0.03746 0.08700 0.06734 0.13065 -0.10561 65 29 H 1S -0.16808 0.02644 0.02340 0.02395 -0.01821 66 30 H 1S 0.11433 0.03388 0.08077 -0.06510 0.03103 36 37 38 39 40 V V V V V Eigenvalues -- 0.14205 0.14539 0.14955 0.15424 0.15581 1 1 C 1S -0.03833 0.06904 0.04089 -0.06645 0.00159 2 1PX -0.04269 -0.09073 0.03831 -0.04043 -0.04549 3 1PY -0.06652 0.13969 0.00998 -0.01605 -0.04082 4 1PZ 0.00717 0.23709 0.07090 -0.03770 0.04785 5 2 C 1S -0.01820 -0.06801 0.08738 0.00446 0.03689 6 1PX 0.02278 -0.04549 0.24399 0.04383 0.10971 7 1PY 0.04418 0.07412 -0.00311 0.06845 -0.03627 8 1PZ 0.02309 -0.02275 0.04296 -0.00200 0.01347 9 3 C 1S -0.02106 -0.03756 -0.04137 -0.04900 0.04251 10 1PX 0.04994 -0.06403 0.25658 0.02204 0.05236 11 1PY 0.03176 0.15896 -0.07778 0.13511 -0.10217 12 1PZ -0.04682 -0.08735 0.14498 -0.02665 0.09345 13 4 C 1S -0.08669 -0.12230 0.14773 0.07644 0.03466 14 1PX 0.09793 0.05918 0.24343 0.02897 0.06837 15 1PY 0.18276 0.29045 -0.03189 -0.00020 0.02953 16 1PZ 0.10383 -0.03343 0.06490 0.00048 -0.06145 17 5 H 1S 0.01740 0.01354 0.07188 0.00184 -0.00498 18 6 H 1S -0.01110 -0.07095 0.08342 -0.08012 0.09104 19 7 C 1S -0.00620 0.00271 -0.04660 -0.09782 0.05725 20 1PX 0.00915 -0.10725 0.27872 -0.02853 0.16465 21 1PY 0.01548 0.07443 -0.05664 0.23777 -0.20407 22 1PZ -0.00173 -0.07138 0.12312 -0.13259 0.16618 23 8 H 1S 0.00095 -0.00207 -0.02359 -0.02728 0.00524 24 9 H 1S -0.01992 -0.02765 -0.03639 -0.11334 0.04871 25 10 C 1S -0.00879 0.01300 -0.09352 -0.04314 -0.04029 26 1PX 0.01250 -0.01954 0.13823 0.07725 0.04575 27 1PY 0.03851 0.12319 0.02989 0.50495 -0.30824 28 1PZ 0.00553 -0.03944 0.12919 -0.01709 0.10671 29 11 H 1S -0.01020 0.02903 -0.13307 -0.05044 -0.04838 30 12 H 1S -0.00002 -0.00086 -0.00231 -0.00234 -0.00567 31 13 C 1S -0.00550 0.03034 -0.07386 0.06157 -0.07518 32 1PX 0.05082 -0.03239 0.39736 0.30484 0.03983 33 1PY 0.02946 0.06270 0.09251 0.34150 -0.15636 34 1PZ 0.00881 0.00644 0.06005 0.11076 -0.02824 35 14 H 1S 0.01019 0.06031 -0.06455 0.08811 -0.09840 36 15 H 1S -0.00256 0.00052 -0.00951 0.00292 -0.00326 37 16 C 1S 0.02196 0.04854 0.07547 0.10127 -0.01281 38 1PX 0.03152 -0.09024 0.37518 0.17801 0.10821 39 1PY 0.04084 0.16727 -0.09559 0.13662 -0.10469 40 1PZ -0.01435 -0.06728 0.06852 -0.02804 0.05603 41 17 H 1S 0.01745 0.03575 0.06425 0.12634 -0.02404 42 18 H 1S 0.01890 0.01872 0.00098 0.02663 -0.01969 43 19 C 1S -0.14757 0.07960 -0.04508 0.05221 0.02252 44 1PX 0.40723 0.17831 0.08291 -0.15236 -0.08519 45 1PY 0.08620 0.23546 -0.04326 0.02320 0.01559 46 1PZ -0.39653 -0.04347 -0.06989 0.16948 0.12708 47 20 H 1S 0.00369 0.03062 0.02994 0.03344 0.06944 48 21 H 1S 0.00615 0.06894 -0.05870 0.04563 0.05085 49 22 C 1S 0.20302 0.15258 0.02642 -0.04136 0.13067 50 1PX 0.36133 0.14323 0.07026 -0.11220 0.05703 51 1PY 0.04515 0.20678 -0.09777 0.12568 0.38382 52 1PZ -0.34400 0.10406 -0.13171 0.21698 0.34147 53 23 H 1S 0.12483 -0.01215 -0.05681 0.03543 0.05475 54 24 H 1S 0.06755 0.05627 0.01495 -0.01673 0.04353 55 25 C 1S 0.06516 -0.25520 -0.06109 0.03639 -0.12679 56 1PX 0.11147 -0.04150 -0.06862 0.06323 0.11153 57 1PY 0.27794 -0.09764 -0.27194 0.26803 0.43767 58 1PZ -0.12017 0.39464 0.06020 -0.01271 0.26776 59 26 H 1S 0.02257 -0.08204 -0.02871 0.01855 -0.03909 60 27 H 1S 0.12029 -0.05870 0.00825 -0.02786 -0.04724 61 28 C 1S -0.13669 0.05934 0.06334 -0.04699 -0.03616 62 1PX 0.10179 -0.15041 -0.07841 0.07285 0.05055 63 1PY 0.27122 -0.22730 -0.20093 0.17092 0.14978 64 1PZ -0.14106 0.36229 0.16635 -0.14832 -0.06234 65 29 H 1S -0.00510 -0.04167 0.03085 -0.02886 -0.05278 66 30 H 1S -0.01578 -0.02839 0.01233 -0.01946 -0.06059 41 42 43 44 45 V V V V V Eigenvalues -- 0.16830 0.17242 0.17833 0.18252 0.18867 1 1 C 1S -0.10091 -0.03096 0.06211 -0.02956 0.20064 2 1PX -0.10331 -0.05948 0.01731 -0.07756 -0.15408 3 1PY 0.08445 0.02716 0.01071 -0.02419 0.27184 4 1PZ 0.03342 -0.00025 -0.03938 -0.00128 0.44910 5 2 C 1S 0.03217 -0.21771 -0.04823 0.00565 0.05183 6 1PX 0.10772 -0.27382 -0.17840 0.22232 0.02804 7 1PY 0.05580 0.02826 -0.09950 0.06265 -0.04410 8 1PZ 0.00081 -0.09963 -0.04112 0.06694 0.01883 9 3 C 1S -0.23136 0.11779 0.15673 0.29756 0.02189 10 1PX -0.07402 -0.09135 -0.26492 0.04839 -0.02368 11 1PY 0.32751 -0.02394 -0.15917 -0.18863 -0.06464 12 1PZ -0.13890 -0.00003 -0.02409 0.03803 0.03366 13 4 C 1S 0.04770 -0.11887 -0.16167 -0.24060 0.20247 14 1PX 0.05868 -0.07001 -0.26242 0.07557 -0.16658 15 1PY 0.19736 0.16186 -0.06747 0.37220 -0.03502 16 1PZ 0.04587 -0.03357 -0.07443 -0.04154 -0.09856 17 5 H 1S 0.02391 -0.03474 -0.08990 -0.04575 -0.03052 18 6 H 1S -0.04470 0.00513 0.05976 0.06977 0.01925 19 7 C 1S 0.12259 0.13879 0.18941 -0.06725 -0.03978 20 1PX 0.15488 -0.34058 -0.16331 0.16889 0.04696 21 1PY -0.26673 -0.07913 -0.21504 0.08888 0.03434 22 1PZ 0.23703 -0.06627 0.17918 0.00450 -0.02857 23 8 H 1S 0.03323 0.03620 0.13052 -0.04613 -0.02515 24 9 H 1S 0.00181 0.07399 -0.03015 -0.07327 0.00853 25 10 C 1S -0.16042 0.06876 -0.24668 0.02223 0.02385 26 1PX 0.13540 -0.04468 0.18820 0.00660 -0.00598 27 1PY -0.22159 -0.14793 0.12482 0.06256 0.01391 28 1PZ 0.25996 -0.09903 0.37605 -0.01173 -0.04271 29 11 H 1S -0.04060 -0.01793 0.00229 -0.02349 -0.01449 30 12 H 1S -0.06312 0.06964 -0.16439 -0.01202 0.02328 31 13 C 1S 0.00606 -0.24023 0.16731 0.08389 -0.00295 32 1PX -0.00958 0.38808 0.07493 -0.10163 0.00307 33 1PY 0.02764 -0.21665 0.28887 0.02494 -0.01488 34 1PZ 0.01479 -0.10249 0.22331 0.07218 -0.00612 35 14 H 1S 0.01406 -0.05767 -0.09434 -0.07455 -0.00714 36 15 H 1S 0.02183 -0.11396 0.14533 0.06417 -0.00762 37 16 C 1S 0.14582 0.16836 -0.04547 -0.17885 -0.01547 38 1PX -0.10788 0.44923 0.03422 -0.03162 0.01809 39 1PY 0.37108 -0.00111 -0.08245 -0.24937 -0.04136 40 1PZ -0.17842 -0.03170 0.10225 0.17811 0.02787 41 17 H 1S 0.07042 -0.00877 0.04469 -0.00178 -0.00475 42 18 H 1S 0.06912 0.07965 -0.07685 -0.08649 -0.01586 43 19 C 1S 0.10308 0.11253 -0.04681 0.20673 -0.06701 44 1PX -0.01169 0.02676 -0.02830 0.06087 -0.14989 45 1PY 0.16440 0.14495 -0.03382 0.41468 -0.12658 46 1PZ 0.09541 0.03005 -0.11908 0.08584 -0.09129 47 20 H 1S 0.00667 -0.04771 -0.10331 -0.03520 -0.13073 48 21 H 1S 0.05675 0.04984 0.04214 0.17494 0.04816 49 22 C 1S -0.13480 -0.07243 0.05060 -0.13644 -0.00621 50 1PX -0.15866 -0.09487 0.05335 -0.19205 -0.06247 51 1PY -0.12096 -0.05657 0.02892 -0.06189 -0.00651 52 1PZ -0.01365 -0.01020 -0.04687 -0.01465 -0.10277 53 23 H 1S 0.01878 0.02355 0.01210 0.08148 0.06853 54 24 H 1S -0.04922 -0.03652 -0.00805 -0.08834 -0.10717 55 25 C 1S 0.10865 0.05157 -0.02877 0.07418 0.12193 56 1PX -0.03096 -0.02721 0.00095 -0.06229 -0.05483 57 1PY -0.03376 -0.02580 -0.02200 -0.03667 0.08495 58 1PZ -0.17936 -0.08423 0.05125 -0.12573 -0.14314 59 26 H 1S 0.05639 0.03647 -0.01773 0.07878 0.07730 60 27 H 1S -0.01441 -0.01840 0.00298 -0.04694 -0.09262 61 28 C 1S -0.04869 -0.01880 0.02058 -0.02279 -0.23525 62 1PX 0.00028 -0.01342 -0.01898 -0.02239 -0.11191 63 1PY 0.08572 0.03198 -0.03991 0.04704 0.33910 64 1PZ -0.02066 -0.01497 0.02229 -0.03564 0.41320 65 29 H 1S -0.03142 -0.02169 -0.00076 -0.03410 -0.19352 66 30 H 1S 0.02755 0.02766 0.00322 0.05220 -0.03337 46 47 48 49 50 V V V V V Eigenvalues -- 0.19758 0.20397 0.20679 0.21190 0.21422 1 1 C 1S -0.00520 0.04889 -0.00149 0.01546 -0.06186 2 1PX -0.00306 -0.07939 0.02679 0.07228 -0.08308 3 1PY -0.03056 0.02981 0.01974 -0.07396 0.08014 4 1PZ 0.18777 0.08088 0.10839 0.09089 -0.08416 5 2 C 1S -0.16497 0.07244 -0.00423 -0.01104 -0.01332 6 1PX -0.25072 0.08059 0.04784 -0.12081 -0.06598 7 1PY -0.08290 0.01351 0.06897 -0.13164 -0.04368 8 1PZ -0.06002 0.01184 0.00225 0.04287 0.08137 9 3 C 1S -0.17359 0.12987 0.06548 -0.11248 -0.05051 10 1PX 0.31403 -0.19220 -0.02251 0.00798 0.01048 11 1PY -0.10992 -0.00669 0.04794 -0.11098 -0.06647 12 1PZ 0.13431 -0.01549 -0.04407 0.05969 -0.07176 13 4 C 1S 0.13181 -0.12509 -0.02404 -0.05489 0.09858 14 1PX 0.31831 -0.16032 -0.04464 0.15084 -0.06806 15 1PY 0.09524 0.11018 -0.04228 0.00254 0.05654 16 1PZ 0.01633 -0.11830 -0.03932 -0.01844 0.05303 17 5 H 1S 0.14796 -0.05971 0.09765 0.11729 -0.08345 18 6 H 1S 0.09719 -0.03650 -0.03358 0.09557 0.05387 19 7 C 1S 0.04912 0.01387 -0.00035 0.01519 -0.00749 20 1PX -0.28899 0.10249 0.03447 -0.03049 0.02960 21 1PY -0.05293 0.00280 0.03702 -0.26069 -0.21498 22 1PZ 0.03548 -0.01459 0.00706 -0.22580 -0.29940 23 8 H 1S 0.16589 -0.08157 -0.01254 -0.19606 -0.27273 24 9 H 1S 0.03684 -0.02157 -0.03970 0.32610 0.32694 25 10 C 1S -0.05894 0.00176 0.03750 -0.11976 -0.04194 26 1PX -0.12371 0.13510 -0.03949 0.25220 0.15030 27 1PY 0.06135 0.01930 -0.04016 0.04627 0.00224 28 1PZ 0.11979 -0.01053 -0.03607 -0.01995 -0.11394 29 11 H 1S 0.19319 -0.14358 0.00984 -0.16195 -0.11919 30 12 H 1S -0.15001 0.06768 -0.00103 0.19850 0.19455 31 13 C 1S 0.01991 0.05441 -0.03995 0.07454 -0.01475 32 1PX -0.06555 0.03741 0.00737 -0.04943 -0.03581 33 1PY 0.05158 0.05762 -0.10176 0.24211 -0.01589 34 1PZ 0.10091 -0.02715 0.04742 -0.16409 0.09143 35 14 H 1S -0.02276 0.00994 -0.07937 0.23581 -0.04614 36 15 H 1S 0.12574 -0.07337 0.06433 -0.17337 0.10766 37 16 C 1S -0.03691 0.06846 -0.00909 -0.03716 -0.02713 38 1PX -0.10089 -0.00674 0.04020 -0.06552 -0.00800 39 1PY -0.07212 -0.15244 0.12949 -0.13001 0.16846 40 1PZ 0.12829 -0.15926 0.16552 -0.13101 0.28467 41 17 H 1S 0.02963 -0.22607 0.18959 -0.16922 0.28130 42 18 H 1S -0.14874 0.10377 -0.12560 0.12174 -0.24721 43 19 C 1S 0.03646 0.10646 -0.02600 0.05849 -0.12697 44 1PX 0.13192 0.22949 -0.17503 -0.01630 -0.02808 45 1PY 0.02706 -0.11908 0.10844 0.07628 0.05193 46 1PZ 0.22230 0.19069 -0.07388 0.00263 0.01145 47 20 H 1S 0.25003 0.20285 -0.14168 -0.04590 0.08653 48 21 H 1S -0.12619 -0.30241 0.19657 0.04284 0.11021 49 22 C 1S -0.06984 -0.04641 -0.04300 -0.02977 0.00467 50 1PX -0.01309 0.14351 -0.01360 -0.12679 0.12978 51 1PY -0.11327 -0.25305 -0.06034 0.11372 -0.13094 52 1PZ 0.08163 0.20853 0.04470 -0.08271 0.08444 53 23 H 1S -0.09007 -0.29913 -0.04188 0.16395 -0.16102 54 24 H 1S 0.08903 0.30245 0.04799 -0.14536 0.16319 55 25 C 1S 0.07139 0.06830 0.04279 -0.01437 0.01792 56 1PX 0.04685 0.15719 0.37397 0.03393 0.02317 57 1PY 0.01937 -0.01015 -0.10586 -0.01325 -0.01295 58 1PZ -0.09391 -0.07799 -0.03319 -0.01885 0.00841 59 26 H 1S -0.02446 -0.13800 -0.33585 -0.01182 -0.03372 60 27 H 1S 0.02899 0.12556 0.32167 0.04723 0.00698 61 28 C 1S -0.08647 -0.05065 -0.04688 -0.04237 0.03591 62 1PX 0.04396 0.04038 0.33681 0.17384 -0.18376 63 1PY 0.11546 0.10699 -0.01742 -0.03565 0.02698 64 1PZ 0.08567 0.07521 0.14566 0.07303 -0.09203 65 29 H 1S 0.01153 -0.00971 0.29867 0.18148 -0.17646 66 30 H 1S -0.05740 -0.06425 -0.32600 -0.14803 0.16666 51 52 53 54 55 V V V V V Eigenvalues -- 0.21840 0.22376 0.22563 0.22757 0.23053 1 1 C 1S -0.15817 0.17808 0.04574 0.10089 -0.14744 2 1PX -0.15419 0.13447 0.02559 -0.08219 -0.07784 3 1PY 0.16506 -0.14706 -0.03749 0.04671 0.06388 4 1PZ -0.09254 0.06874 0.01395 -0.04056 -0.03182 5 2 C 1S -0.00986 -0.12254 -0.04027 0.04458 0.32481 6 1PX 0.01732 0.08970 0.11794 0.05824 -0.01994 7 1PY -0.13939 0.09183 0.03525 -0.03487 -0.26677 8 1PZ 0.03393 -0.01592 0.06792 0.03382 0.09207 9 3 C 1S -0.04648 0.17379 0.08014 0.04041 -0.21377 10 1PX 0.05646 -0.00511 -0.03988 -0.12052 -0.29404 11 1PY -0.12622 0.07958 0.06339 -0.02030 -0.23143 12 1PZ 0.05956 -0.02965 -0.02538 -0.03883 -0.04512 13 4 C 1S 0.21266 -0.20190 -0.07735 -0.04425 0.01063 14 1PX -0.07033 0.03307 -0.01763 -0.10405 -0.11100 15 1PY 0.15156 -0.17787 -0.03321 -0.01552 0.17283 16 1PZ 0.06360 -0.05681 -0.01990 -0.06585 -0.00657 17 5 H 1S -0.06970 0.01451 -0.00338 -0.18220 0.03472 18 6 H 1S 0.14706 0.05229 0.07107 0.02586 -0.01515 19 7 C 1S -0.07461 0.04208 -0.05336 -0.04278 -0.22178 20 1PX -0.03245 -0.00126 0.17048 0.06983 0.07196 21 1PY 0.02320 -0.01223 -0.17780 -0.01249 0.03010 22 1PZ 0.11558 0.11220 -0.28830 -0.00556 0.05111 23 8 H 1S 0.16597 0.06057 -0.28431 -0.01172 0.15009 24 9 H 1S -0.02104 -0.07448 0.28247 0.03038 0.09252 25 10 C 1S -0.06147 -0.08456 -0.06464 -0.03445 0.01292 26 1PX -0.12358 0.00001 -0.41073 -0.12791 -0.13736 27 1PY 0.01075 -0.08837 0.07146 -0.01250 0.03070 28 1PZ 0.07032 0.01553 0.19908 0.03315 -0.02652 29 11 H 1S 0.15969 0.05314 0.42163 0.13474 0.10412 30 12 H 1S -0.07132 0.05653 -0.28696 -0.04721 -0.03429 31 13 C 1S -0.01980 -0.05581 -0.09128 -0.06120 -0.06912 32 1PX -0.01889 -0.05730 0.05616 0.02642 0.09208 33 1PY 0.16642 0.15649 0.01094 0.03842 -0.00300 34 1PZ -0.27237 -0.34173 0.09034 -0.11179 -0.08284 35 14 H 1S 0.29062 0.34525 -0.00263 0.11848 0.06943 36 15 H 1S -0.22038 -0.23849 0.12728 -0.06126 -0.05262 37 16 C 1S -0.10584 -0.17753 -0.06037 -0.01280 0.19878 38 1PX 0.03566 0.07709 0.11223 0.06759 0.02347 39 1PY -0.10356 0.14327 0.00617 0.08037 0.04555 40 1PZ -0.08966 0.20968 -0.15034 0.11016 0.14393 41 17 H 1S -0.07120 0.34763 0.00474 0.14560 -0.02522 42 18 H 1S 0.16667 -0.03988 0.20859 -0.06559 -0.24247 43 19 C 1S -0.08484 -0.04282 0.06391 -0.13179 -0.02547 44 1PX -0.17200 0.02835 -0.00983 0.18507 0.09677 45 1PY 0.11758 0.03160 -0.01169 -0.09523 0.02312 46 1PZ -0.10438 0.02728 -0.04726 0.27693 0.02502 47 20 H 1S -0.10983 0.06446 -0.08371 0.38166 0.08174 48 21 H 1S 0.26244 -0.00862 -0.03904 -0.13064 -0.00603 49 22 C 1S -0.02067 0.04282 0.02229 -0.13008 0.07825 50 1PX 0.10190 0.07309 0.02953 -0.12940 -0.01818 51 1PY -0.08251 -0.13150 -0.04980 0.24559 -0.05679 52 1PZ 0.08825 0.07051 0.05224 -0.19676 -0.03157 53 23 H 1S -0.10569 -0.16531 -0.07763 0.36094 -0.07120 54 24 H 1S 0.14769 0.07521 0.03748 -0.13089 -0.06581 55 25 C 1S -0.02742 0.05188 0.00472 -0.11791 0.11115 56 1PX 0.18980 -0.18350 -0.05675 0.21331 -0.18833 57 1PY -0.06548 0.07955 0.03496 -0.10923 0.03447 58 1PZ 0.00020 -0.01715 -0.00670 -0.06794 0.08210 59 26 H 1S -0.14842 0.12810 0.04437 -0.06522 0.03404 60 27 H 1S 0.18296 -0.18172 -0.04957 0.28269 -0.24832 61 28 C 1S 0.05880 -0.05568 -0.01908 -0.05162 0.07443 62 1PX -0.14025 0.05669 0.05104 -0.10104 0.23107 63 1PY -0.00365 0.04722 0.00159 -0.04596 -0.03748 64 1PZ -0.09044 0.06698 0.02165 0.02949 -0.00542 65 29 H 1S -0.14233 0.05156 0.04755 -0.01014 0.13062 66 30 H 1S 0.11836 -0.05274 -0.04021 0.11719 -0.21071 56 57 58 59 60 V V V V V Eigenvalues -- 0.23202 0.23451 0.23703 0.23982 0.24053 1 1 C 1S 0.07671 0.28750 -0.10023 -0.01314 -0.13283 2 1PX 0.00914 0.17067 -0.02712 -0.15073 0.09846 3 1PY -0.07490 -0.20526 0.08263 0.13614 -0.01733 4 1PZ -0.03449 0.08181 0.02653 0.00672 -0.00284 5 2 C 1S -0.00595 0.26908 -0.06217 -0.10047 0.08182 6 1PX 0.01859 -0.05204 0.01962 0.07437 -0.02405 7 1PY 0.06897 -0.15323 0.01962 -0.09701 0.14264 8 1PZ -0.00448 0.00741 0.00672 0.05256 -0.03942 9 3 C 1S -0.00298 -0.22748 0.04491 -0.00030 0.06071 10 1PX 0.03730 -0.19655 0.03595 0.01487 0.00685 11 1PY 0.06205 -0.11519 0.02886 0.01757 -0.01585 12 1PZ -0.03770 0.01897 -0.01535 -0.02340 -0.00682 13 4 C 1S -0.06748 -0.26796 0.08158 0.08875 -0.00122 14 1PX 0.11227 0.25687 -0.07198 -0.05243 -0.04818 15 1PY 0.02294 -0.17445 0.05291 0.11252 0.02064 16 1PZ 0.04719 -0.04412 -0.00558 0.01016 -0.00100 17 5 H 1S -0.04974 -0.03361 0.05276 -0.10606 0.17188 18 6 H 1S -0.04788 -0.11099 0.03983 0.18434 -0.18439 19 7 C 1S -0.00727 -0.19104 0.05022 -0.05257 -0.07380 20 1PX 0.01961 0.00514 0.00916 -0.03330 -0.01153 21 1PY -0.04359 0.00365 0.00976 0.02224 -0.05862 22 1PZ -0.00948 0.05517 -0.01290 0.04495 -0.01605 23 8 H 1S -0.01290 0.16062 -0.04530 0.07496 0.04074 24 9 H 1S 0.03898 0.09811 -0.03512 -0.00195 0.10007 25 10 C 1S -0.00702 0.03205 -0.00181 -0.03459 0.15349 26 1PX -0.04936 -0.03610 -0.00122 0.02483 0.02538 27 1PY -0.02228 0.03826 -0.01544 -0.01596 -0.01284 28 1PZ 0.04925 -0.04305 0.01416 -0.09179 0.09308 29 11 H 1S 0.04346 0.00634 0.00201 -0.00379 -0.11896 30 12 H 1S -0.04419 -0.00569 -0.00628 0.10080 -0.16341 31 13 C 1S -0.10945 0.01621 -0.03654 -0.10263 -0.13886 32 1PX 0.01742 0.05574 -0.00674 -0.04171 -0.04053 33 1PY 0.10009 -0.06855 0.03224 0.03685 0.05877 34 1PZ -0.11828 0.03724 -0.02590 0.05817 -0.04284 35 14 H 1S 0.19726 -0.08268 0.05817 0.06619 0.15537 36 15 H 1S -0.01445 -0.00724 0.01089 0.12567 0.07646 37 16 C 1S 0.24324 0.05812 0.05466 0.01823 0.05196 38 1PX -0.07882 0.02727 -0.02262 -0.00144 0.01683 39 1PY -0.04891 0.08068 -0.02953 0.01890 -0.04208 40 1PZ 0.19498 -0.04973 0.06156 0.04341 0.08067 41 17 H 1S -0.07270 -0.01888 -0.01735 0.04458 -0.01686 42 18 H 1S -0.33516 0.01040 -0.09519 -0.06113 -0.10496 43 19 C 1S 0.37756 0.06216 0.09670 0.17439 0.04403 44 1PX 0.01576 -0.10189 -0.08174 -0.00135 -0.02687 45 1PY -0.13256 0.17729 -0.08301 -0.11325 -0.02454 46 1PZ -0.16079 -0.02561 -0.00951 -0.07925 -0.01308 47 20 H 1S -0.34931 -0.10076 -0.12383 -0.15908 -0.05419 48 21 H 1S -0.30655 0.12854 -0.08545 -0.17204 -0.02614 49 22 C 1S 0.06206 -0.15638 -0.48018 0.11646 -0.06727 50 1PX -0.12747 0.10992 0.29223 -0.01872 0.05694 51 1PY 0.02730 -0.01646 0.15921 0.00180 0.04799 52 1PZ 0.01504 0.10151 -0.02295 0.13125 0.04913 53 23 H 1S -0.00529 0.03259 0.40685 -0.12825 0.04086 54 24 H 1S -0.12242 0.21792 0.50139 -0.04747 0.08523 55 25 C 1S 0.13102 -0.08539 0.10570 -0.32436 -0.33548 56 1PX 0.18403 0.05892 -0.14980 -0.04144 -0.05034 57 1PY -0.02294 0.01384 -0.04139 0.12669 -0.03200 58 1PZ 0.11404 -0.12013 0.02567 -0.19381 -0.21265 59 26 H 1S -0.25946 0.07166 -0.00629 0.35311 0.35225 60 27 H 1S 0.00549 0.13720 -0.19035 0.22344 0.26824 61 28 C 1S 0.00290 -0.18236 -0.07625 -0.27740 0.34446 62 1PX -0.15175 -0.18224 0.07933 0.08560 0.00425 63 1PY 0.08297 0.01882 -0.09539 -0.23718 0.11613 64 1PZ -0.05644 0.02685 -0.01690 -0.01521 0.09059 65 29 H 1S -0.14389 -0.01110 0.15466 0.35068 -0.29056 66 30 H 1S 0.12050 0.23832 0.02729 0.17236 -0.29774 61 62 63 64 65 V V V V V Eigenvalues -- 0.24104 0.24167 0.24450 0.24584 0.25044 1 1 C 1S 0.08684 -0.02788 -0.00160 0.05197 -0.35509 2 1PX -0.09112 0.03250 -0.09957 -0.02794 0.32162 3 1PY 0.04333 -0.05091 0.07303 0.00920 0.02937 4 1PZ -0.02736 -0.02329 -0.04705 -0.02500 0.29839 5 2 C 1S 0.02777 -0.09664 0.07574 0.14244 0.04088 6 1PX 0.02839 0.16118 0.03012 -0.08404 0.04668 7 1PY 0.18033 -0.13112 0.32767 0.21807 0.07035 8 1PZ -0.05428 0.06925 -0.09686 -0.11662 -0.01336 9 3 C 1S 0.08842 0.02643 0.13083 0.03834 0.11612 10 1PX 0.07087 -0.06115 0.14713 0.04386 -0.08323 11 1PY 0.03430 0.02817 0.03834 -0.02003 -0.01592 12 1PZ 0.02601 -0.00465 0.01319 0.04317 -0.02877 13 4 C 1S 0.03507 -0.05735 0.08718 0.01667 -0.01826 14 1PX -0.01325 -0.01256 -0.03072 0.01348 -0.20230 15 1PY -0.02556 0.02163 0.04962 -0.03291 0.03822 16 1PZ -0.00430 -0.00651 0.01975 -0.00221 -0.07418 17 5 H 1S -0.15127 0.04123 -0.09692 -0.07275 0.60685 18 6 H 1S -0.16936 0.24147 -0.31704 -0.31890 -0.07915 19 7 C 1S -0.23316 -0.28839 -0.27510 0.09590 -0.06946 20 1PX -0.10225 -0.10438 -0.08327 0.06122 0.01446 21 1PY -0.09997 -0.04459 -0.23118 -0.04192 -0.03698 22 1PZ 0.00341 0.13827 0.06612 0.09876 0.02678 23 8 H 1S 0.19150 0.30816 0.24810 -0.03101 0.05027 24 9 H 1S 0.23110 0.15641 0.30321 -0.07731 0.05142 25 10 C 1S 0.33621 -0.11118 -0.15821 -0.36902 -0.02991 26 1PX 0.11217 0.04480 -0.03096 -0.07697 -0.01893 27 1PY -0.00103 0.00550 0.09460 -0.10318 0.00031 28 1PZ 0.11879 -0.23523 -0.02842 -0.19899 -0.01671 29 11 H 1S -0.30563 0.02144 0.12326 0.27186 0.03000 30 12 H 1S -0.28432 0.25136 0.09806 0.36906 0.02322 31 13 C 1S -0.27071 -0.13241 0.34229 -0.25381 -0.02216 32 1PX -0.12865 -0.08899 0.09927 -0.03993 0.00273 33 1PY 0.07678 0.02344 -0.08107 0.18318 0.02020 34 1PZ 0.03832 0.19595 -0.07097 0.13663 0.00011 35 14 H 1S 0.22888 0.01379 -0.24475 0.19484 0.02236 36 15 H 1S 0.24908 0.25084 -0.31483 0.29240 0.01327 37 16 C 1S -0.03062 -0.19208 -0.08550 0.10375 -0.01612 38 1PX 0.05723 0.09402 -0.06224 0.03595 0.03193 39 1PY -0.05607 0.10721 -0.03352 -0.14926 -0.02084 40 1PZ -0.04247 -0.11830 0.04871 -0.03350 0.01746 41 17 H 1S -0.04121 0.17626 0.05535 -0.18126 0.01198 42 18 H 1S 0.06985 0.23851 -0.00019 -0.05130 0.00338 43 19 C 1S -0.11264 0.13832 0.05030 -0.11055 -0.04541 44 1PX 0.00011 0.04784 0.00131 -0.02929 0.02864 45 1PY 0.03362 -0.08115 -0.06685 0.06772 -0.03519 46 1PZ 0.03321 -0.01281 -0.02024 0.02220 0.02989 47 20 H 1S 0.09538 -0.07646 -0.04366 0.07038 0.04652 48 21 H 1S 0.09335 -0.18172 -0.07945 0.14222 -0.00705 49 22 C 1S 0.03010 -0.06140 -0.00495 0.00013 0.05635 50 1PX -0.00572 -0.01756 0.00580 0.02112 -0.03957 51 1PY -0.03009 0.04092 0.01635 -0.01955 0.00783 52 1PZ -0.03070 -0.03387 0.00766 -0.00655 -0.00851 53 23 H 1S -0.02389 0.08371 0.01079 -0.01364 -0.01997 54 24 H 1S -0.02696 0.01491 0.00983 0.01341 -0.07183 55 25 C 1S 0.13779 0.08240 -0.02102 0.00223 0.01564 56 1PX -0.00610 0.03356 -0.01875 -0.02002 0.06544 57 1PY 0.01780 -0.05736 0.01090 0.00089 0.02835 58 1PZ 0.08224 0.06137 -0.00818 -0.00787 0.02852 59 26 H 1S -0.12458 -0.11971 0.02965 0.01648 -0.06018 60 27 H 1S -0.12725 -0.04018 0.00011 -0.01159 0.01691 61 28 C 1S -0.16313 0.18363 -0.02051 -0.01038 -0.18368 62 1PX 0.03574 -0.00769 0.05299 0.01826 -0.17709 63 1PY -0.07164 0.11329 -0.04120 -0.00528 -0.07715 64 1PZ -0.02444 0.01994 0.00329 0.01518 -0.13647 65 29 H 1S 0.16932 -0.17980 0.06644 0.02074 0.04355 66 30 H 1S 0.11400 -0.14972 -0.01094 -0.00638 0.29842 66 V Eigenvalues -- 0.25265 1 1 C 1S 0.05545 2 1PX 0.06799 3 1PY -0.04510 4 1PZ 0.00675 5 2 C 1S -0.29557 6 1PX 0.25422 7 1PY -0.02404 8 1PZ 0.07921 9 3 C 1S 0.12128 10 1PX 0.00888 11 1PY 0.31968 12 1PZ -0.09229 13 4 C 1S -0.06067 14 1PX -0.04422 15 1PY -0.15384 16 1PZ -0.01830 17 5 H 1S 0.00633 18 6 H 1S 0.31799 19 7 C 1S -0.17207 20 1PX -0.06894 21 1PY -0.06111 22 1PZ 0.02410 23 8 H 1S 0.13972 24 9 H 1S 0.12999 25 10 C 1S -0.03506 26 1PX -0.02388 27 1PY 0.05761 28 1PZ -0.04090 29 11 H 1S 0.03640 30 12 H 1S 0.04134 31 13 C 1S 0.03004 32 1PX 0.09844 33 1PY -0.00478 34 1PZ 0.01325 35 14 H 1S -0.04143 36 15 H 1S -0.03187 37 16 C 1S 0.36796 38 1PX -0.13857 39 1PY -0.12032 40 1PZ 0.01307 41 17 H 1S -0.33356 42 18 H 1S -0.26648 43 19 C 1S -0.19994 44 1PX -0.04339 45 1PY 0.08540 46 1PZ 0.04197 47 20 H 1S 0.12380 48 21 H 1S 0.22207 49 22 C 1S 0.00231 50 1PX 0.03253 51 1PY -0.02130 52 1PZ -0.01874 53 23 H 1S -0.01234 54 24 H 1S 0.01283 55 25 C 1S -0.02233 56 1PX -0.02298 57 1PY -0.00555 58 1PZ -0.02446 59 26 H 1S 0.04667 60 27 H 1S 0.00961 61 28 C 1S 0.02279 62 1PX -0.01359 63 1PY 0.02163 64 1PZ 0.02536 65 29 H 1S -0.03263 66 30 H 1S -0.02423 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12144 2 1PX -0.01510 1.05358 3 1PY 0.06108 0.03775 1.05368 4 1PZ -0.05667 0.04770 -0.00594 0.98548 5 2 C 1S -0.01308 -0.01969 -0.01158 0.01131 1.11410 6 1PX 0.00401 -0.02675 -0.05445 0.02322 -0.01632 7 1PY 0.00528 0.05879 0.08013 -0.04549 0.05706 8 1PZ 0.00917 0.12383 0.19654 -0.10285 -0.02299 9 3 C 1S -0.01142 -0.03210 -0.00146 0.00173 0.32822 10 1PX 0.01183 0.02798 -0.01024 -0.00073 0.28484 11 1PY -0.00205 0.00895 -0.00404 0.00536 0.41117 12 1PZ 0.01118 0.02358 -0.00328 -0.00750 -0.04398 13 4 C 1S 0.31010 0.36132 -0.34031 -0.07333 -0.02060 14 1PX -0.24346 -0.00868 0.48273 -0.06548 -0.01907 15 1PY 0.42480 0.47481 -0.25961 -0.11571 -0.00169 16 1PZ -0.06617 -0.43403 -0.53538 0.46214 -0.00192 17 5 H 1S 0.57035 -0.62459 0.06991 -0.49626 0.00262 18 6 H 1S 0.00829 0.01844 0.01272 -0.00486 0.56755 19 7 C 1S 0.00248 0.00327 0.00303 -0.00233 0.23336 20 1PX -0.00404 -0.00099 0.00244 0.00059 -0.47354 21 1PY -0.00190 -0.00848 -0.01059 0.00578 -0.04958 22 1PZ -0.00226 -0.01297 -0.01897 0.01048 -0.11133 23 8 H 1S 0.00108 0.01870 0.03037 -0.01568 -0.00025 24 9 H 1S -0.00225 -0.01772 -0.02533 0.01395 -0.00562 25 10 C 1S -0.00147 -0.00428 -0.00323 0.00245 0.00068 26 1PX 0.00099 0.00247 0.00152 -0.00134 0.00986 27 1PY 0.00081 -0.00088 -0.00494 0.00152 0.00156 28 1PZ 0.00120 0.00373 0.00341 -0.00220 -0.00421 29 11 H 1S 0.00046 0.00081 0.00097 -0.00076 0.03628 30 12 H 1S 0.00010 0.00151 0.00234 -0.00124 -0.00131 31 13 C 1S -0.00302 -0.00643 -0.00074 0.00224 -0.02165 32 1PX 0.00610 0.01225 0.00020 -0.00426 0.00986 33 1PY -0.00159 -0.00337 -0.00242 0.00253 -0.01552 34 1PZ 0.00071 -0.00041 -0.00239 0.00059 -0.00465 35 14 H 1S 0.00445 0.00651 -0.00184 -0.00227 0.00897 36 15 H 1S -0.00041 0.00071 0.00255 -0.00121 0.00063 37 16 C 1S 0.02049 0.03398 -0.00352 -0.01258 -0.00403 38 1PX -0.01347 -0.02002 0.00030 0.01102 -0.00093 39 1PY 0.03218 0.05399 0.00007 -0.02381 -0.01359 40 1PZ -0.01826 -0.02070 0.01328 0.00337 0.00262 41 17 H 1S 0.00418 0.00282 -0.00697 0.00074 0.02910 42 18 H 1S -0.00125 0.00126 0.00473 -0.00181 0.01444 43 19 C 1S -0.01411 -0.00695 -0.00310 0.01609 0.02071 44 1PX -0.00292 -0.00621 0.01317 0.00692 0.02519 45 1PY -0.01732 -0.05670 -0.03420 0.03074 0.03014 46 1PZ 0.01785 0.02801 0.03182 -0.02283 0.00144 47 20 H 1S -0.01374 -0.04433 -0.04994 0.03191 -0.00564 48 21 H 1S 0.04257 0.04018 -0.02084 -0.02216 0.00454 49 22 C 1S -0.01790 0.02869 0.03469 -0.03513 -0.00161 50 1PX 0.00086 0.04208 0.06526 -0.04676 -0.00196 51 1PY -0.01223 -0.00802 -0.02369 -0.01711 -0.00032 52 1PZ -0.01424 -0.04155 -0.07131 0.01788 0.00250 53 23 H 1S 0.00701 -0.01771 -0.02038 0.01186 0.00268 54 24 H 1S 0.00109 -0.01185 -0.01584 0.01077 0.00101 55 25 C 1S -0.00008 0.00772 0.01344 0.00416 -0.00218 56 1PX -0.00293 -0.00150 -0.00900 0.00067 0.00038 57 1PY -0.00248 -0.01272 -0.01072 0.00141 0.00054 58 1PZ 0.00127 0.01969 0.03486 -0.01891 0.00269 59 26 H 1S 0.01469 0.00521 0.02229 0.00805 0.00133 60 27 H 1S 0.02712 0.01025 0.02339 0.02538 -0.00025 61 28 C 1S 0.23348 -0.01974 0.18730 0.37651 -0.00472 62 1PX 0.10508 0.11625 0.12031 0.09937 -0.00517 63 1PY -0.10723 0.04737 0.04870 -0.17450 -0.00300 64 1PZ -0.47745 -0.00312 -0.40132 -0.55250 -0.00254 65 29 H 1S -0.00856 -0.01761 -0.02168 0.00898 0.00034 66 30 H 1S 0.00692 0.01082 0.01338 -0.01904 0.00397 6 7 8 9 10 6 1PX 0.98703 7 1PY -0.02931 1.04004 8 1PZ -0.00389 -0.02129 1.04470 9 3 C 1S -0.26941 -0.43318 0.05442 1.09153 10 1PX -0.03292 -0.40218 -0.13752 -0.00531 0.95176 11 1PY -0.39100 -0.29888 0.28768 -0.01356 0.00307 12 1PZ -0.16088 0.28515 0.78837 0.00606 -0.02118 13 4 C 1S 0.01552 0.00460 0.00077 0.28884 -0.46253 14 1PX 0.00599 0.01042 -0.00375 0.43961 -0.54882 15 1PY -0.01218 -0.01509 -0.02254 -0.01512 0.01802 16 1PZ 0.00666 0.02956 0.00313 0.18005 -0.31463 17 5 H 1S -0.00250 0.00223 -0.00099 0.04727 -0.06703 18 6 H 1S -0.30758 0.66622 -0.31739 -0.01331 -0.02156 19 7 C 1S 0.41513 0.00077 0.12258 -0.00379 -0.00561 20 1PX -0.64971 -0.03224 -0.22287 0.01617 0.00356 21 1PY -0.07258 0.09089 0.00235 0.00984 0.00159 22 1PZ -0.19203 0.01091 0.09266 0.00350 0.02059 23 8 H 1S 0.01098 -0.01098 -0.03689 0.01660 -0.01604 24 9 H 1S -0.00935 0.01482 0.02575 0.03095 0.03926 25 10 C 1S -0.00400 0.00772 -0.00125 -0.02233 -0.01107 26 1PX 0.01733 0.00764 -0.00314 0.01201 0.00499 27 1PY -0.01164 0.00981 -0.01377 0.00012 0.00299 28 1PZ 0.00984 -0.00610 -0.00480 0.01608 0.00828 29 11 H 1S 0.05208 0.00268 0.02177 0.00762 0.00564 30 12 H 1S -0.00035 -0.00434 -0.00793 0.00088 -0.00037 31 13 C 1S -0.01298 0.01641 0.00747 -0.00421 -0.00023 32 1PX -0.00904 -0.02336 -0.02206 0.00936 -0.00040 33 1PY -0.01806 -0.00158 -0.00650 -0.00822 0.01155 34 1PZ -0.00832 0.00213 -0.00322 0.00973 0.00074 35 14 H 1S 0.00596 -0.00375 -0.00314 0.03896 0.02151 36 15 H 1S 0.00232 -0.00618 -0.00786 -0.00244 -0.00200 37 16 C 1S 0.00132 0.01445 -0.00899 0.23885 0.16392 38 1PX 0.00210 -0.01270 0.01662 -0.16861 -0.00507 39 1PY 0.02344 0.02292 -0.02582 0.41635 0.24520 40 1PZ 0.01351 -0.03305 -0.05212 -0.20316 -0.13185 41 17 H 1S -0.04251 -0.01050 0.07089 -0.00126 -0.00260 42 18 H 1S 0.01698 -0.04697 -0.09063 0.00091 -0.01219 43 19 C 1S -0.02433 -0.00817 0.02916 -0.01443 0.01816 44 1PX -0.02737 -0.00687 0.04493 -0.02883 0.03446 45 1PY -0.04025 -0.00480 0.06193 -0.01098 0.02686 46 1PZ 0.00673 -0.00986 -0.02256 -0.00602 0.00653 47 20 H 1S 0.00182 0.00971 0.00506 0.03562 -0.05216 48 21 H 1S 0.00039 -0.01081 -0.01236 -0.01559 0.01923 49 22 C 1S -0.00170 0.00171 0.00736 0.00372 -0.00173 50 1PX 0.00159 -0.00273 -0.00408 0.00649 -0.00517 51 1PY -0.00063 0.00008 0.00054 -0.00012 0.00100 52 1PZ -0.00255 0.00218 0.00474 -0.00854 0.00680 53 23 H 1S -0.00364 0.00069 0.00642 -0.00136 0.00154 54 24 H 1S -0.00215 0.00186 0.00643 -0.00006 -0.00130 55 25 C 1S -0.00366 0.00885 0.01738 -0.00169 0.00082 56 1PX -0.00265 0.00380 0.00956 -0.00262 0.00109 57 1PY -0.01185 0.01596 0.03887 -0.00243 0.00350 58 1PZ 0.00619 -0.01425 -0.02750 -0.00358 0.00517 59 26 H 1S 0.00129 -0.00409 -0.00697 0.00051 -0.00103 60 27 H 1S 0.00214 -0.00359 -0.00707 0.00284 -0.00365 61 28 C 1S 0.00545 -0.00966 -0.00920 -0.00843 0.01410 62 1PX 0.00723 -0.01420 -0.01984 -0.00514 0.00663 63 1PY 0.00423 -0.00384 -0.00833 -0.00193 -0.00092 64 1PZ -0.00145 0.01035 0.01250 0.00692 -0.01867 65 29 H 1S -0.00118 0.00340 0.00390 0.00344 -0.00657 66 30 H 1S -0.00187 -0.00636 -0.01353 0.00540 -0.00624 11 12 13 14 15 11 1PY 0.96107 12 1PZ 0.00923 0.98250 13 4 C 1S -0.01095 -0.16409 1.10250 14 1PX -0.01834 -0.24201 0.02665 0.95193 15 1PY 0.10153 0.00805 -0.00829 -0.02423 0.95323 16 1PZ 0.03823 0.21508 -0.03813 -0.01116 0.04141 17 5 H 1S 0.00133 -0.00653 -0.01742 -0.00244 -0.02056 18 6 H 1S -0.00745 -0.00214 -0.01516 -0.01779 0.00518 19 7 C 1S -0.00260 0.00189 0.02754 0.03461 0.00126 20 1PX 0.02976 0.01571 -0.05076 -0.06294 0.00074 21 1PY 0.00172 -0.02947 -0.00676 -0.00588 0.00226 22 1PZ -0.01250 -0.05409 -0.00959 -0.01137 0.00082 23 8 H 1S 0.04916 0.09327 -0.00391 -0.00446 -0.00199 24 9 H 1S 0.00944 -0.07598 -0.00457 -0.00498 0.00367 25 10 C 1S -0.00334 -0.01710 0.00399 0.00631 -0.00004 26 1PX -0.00089 0.00643 -0.00045 -0.00117 -0.00029 27 1PY -0.03200 -0.00882 -0.00068 -0.00142 -0.00043 28 1PZ 0.00658 0.01389 -0.00244 -0.00404 0.00005 29 11 H 1S -0.00085 0.00615 0.00593 0.00704 -0.00042 30 12 H 1S 0.00432 0.00864 -0.00066 -0.00075 -0.00004 31 13 C 1S -0.00066 -0.00210 0.01964 0.02316 -0.00246 32 1PX -0.01269 0.00667 -0.03852 -0.04621 0.00322 33 1PY 0.00887 -0.01101 0.00312 0.00261 0.00177 34 1PZ -0.01143 -0.00124 -0.00216 -0.00190 -0.00104 35 14 H 1S -0.04935 0.01542 -0.00754 -0.00985 -0.00048 36 15 H 1S 0.00686 0.00505 0.00121 0.00160 -0.00011 37 16 C 1S -0.35467 0.15932 -0.01880 -0.01989 0.00490 38 1PX 0.22304 -0.11260 0.01656 0.01603 0.01019 39 1PY -0.47399 0.27081 -0.01333 -0.02895 -0.00257 40 1PZ 0.28919 0.01073 0.01567 0.01964 0.00196 41 17 H 1S -0.00850 -0.02872 -0.01291 -0.01551 0.00007 42 18 H 1S 0.01073 0.03664 0.00656 0.00999 -0.00036 43 19 C 1S 0.00721 0.00885 0.23590 -0.19436 -0.35572 44 1PX -0.00294 0.01368 0.29834 -0.11836 -0.39709 45 1PY 0.00165 0.00993 0.39776 -0.28003 -0.45416 46 1PZ -0.00349 -0.00525 -0.01533 -0.01306 0.00603 47 20 H 1S 0.00129 0.00415 -0.00185 0.00316 0.01214 48 21 H 1S 0.00086 0.00420 -0.00101 -0.00355 -0.00131 49 22 C 1S -0.00227 -0.01493 -0.00150 0.00294 -0.00658 50 1PX -0.00199 -0.01747 -0.00465 -0.00736 -0.00136 51 1PY 0.00139 0.00060 -0.00244 -0.00865 0.00386 52 1PZ 0.00293 0.01995 0.00653 0.00103 -0.00204 53 23 H 1S 0.00036 0.00387 0.02632 -0.01578 -0.02456 54 24 H 1S 0.00008 0.00274 0.01638 -0.00286 -0.01827 55 25 C 1S -0.00133 -0.00488 -0.01703 0.03122 0.01706 56 1PX -0.00016 0.00212 0.00666 0.00642 -0.00275 57 1PY -0.00074 0.00247 0.01439 0.02799 -0.01299 58 1PZ 0.00139 0.00306 0.01080 -0.03628 -0.02451 59 26 H 1S 0.00045 0.00417 0.00334 -0.00722 -0.00371 60 27 H 1S -0.00026 -0.00004 0.00642 -0.01241 -0.00358 61 28 C 1S -0.00653 -0.02010 -0.00523 -0.00347 -0.00979 62 1PX -0.00240 -0.00482 -0.01517 -0.00789 -0.01669 63 1PY 0.00132 0.00858 0.00011 -0.00572 0.00390 64 1PZ 0.00540 0.02124 0.00815 0.00553 0.02658 65 29 H 1S 0.00331 0.00781 0.04084 -0.02172 0.04736 66 30 H 1S 0.00635 0.00707 -0.01110 -0.01349 -0.01418 16 17 18 19 20 16 1PZ 1.00513 17 5 H 1S 0.01075 0.86143 18 6 H 1S -0.00587 0.00101 0.85454 19 7 C 1S 0.01066 0.00300 -0.01980 1.08082 20 1PX -0.01979 -0.00615 0.02626 0.03422 1.01836 21 1PY -0.00800 -0.00080 0.00538 0.03158 0.00763 22 1PZ -0.01688 -0.00187 0.00161 -0.00835 -0.04515 23 8 H 1S 0.00326 -0.00017 0.00792 0.50167 0.45823 24 9 H 1S -0.00861 -0.00074 -0.00844 0.50752 0.12898 25 10 C 1S 0.00423 0.00124 0.03351 0.20016 0.11335 26 1PX -0.00073 -0.00034 -0.02084 -0.14296 0.01295 27 1PY 0.00102 -0.00009 0.04679 0.32251 0.17365 28 1PZ -0.00305 -0.00101 -0.03592 -0.26546 -0.13538 29 11 H 1S 0.00337 0.00098 -0.01062 -0.00991 0.00332 30 12 H 1S 0.00034 -0.00011 0.00218 0.00036 -0.00180 31 13 C 1S 0.01465 0.00421 0.00967 -0.00460 -0.00075 32 1PX -0.02693 -0.00859 -0.00445 -0.00013 0.00002 33 1PY -0.00183 0.00035 0.00465 -0.00471 -0.00976 34 1PZ -0.00334 -0.00058 0.00302 0.01383 0.01112 35 14 H 1S -0.00447 -0.00241 0.00860 0.03585 0.01798 36 15 H 1S 0.00082 0.00032 -0.00050 -0.00915 -0.00626 37 16 C 1S -0.01308 -0.00836 0.04438 -0.01793 0.01472 38 1PX 0.00146 0.00487 -0.02539 -0.00647 -0.00771 39 1PY -0.01199 -0.01011 0.07076 -0.01844 0.02309 40 1PZ -0.00395 0.00605 -0.03338 0.00712 -0.01165 41 17 H 1S 0.00624 -0.00165 -0.00792 0.00687 -0.00173 42 18 H 1S -0.01974 -0.00074 -0.00317 0.00069 -0.00545 43 19 C 1S -0.08331 -0.01059 0.00491 -0.00428 0.00944 44 1PX -0.12709 -0.01322 0.00577 -0.00628 0.01330 45 1PY -0.17020 -0.00935 0.00697 -0.00521 0.01383 46 1PZ 0.17581 0.00480 0.00021 -0.00073 0.00031 47 20 H 1S -0.03423 0.01094 -0.00141 0.00379 -0.00699 48 21 H 1S 0.04119 0.01093 0.00008 -0.00161 0.00297 49 22 C 1S -0.01927 -0.00075 -0.00029 0.00083 -0.00118 50 1PX 0.02735 0.00094 -0.00098 0.00128 -0.00240 51 1PY 0.00948 0.00878 0.00029 -0.00001 0.00020 52 1PZ -0.01628 0.00154 0.00110 -0.00145 0.00282 53 23 H 1S -0.01926 0.00567 0.00050 -0.00055 0.00139 54 24 H 1S -0.01608 0.00585 0.00047 -0.00024 0.00065 55 25 C 1S -0.05502 0.00211 0.00067 0.00046 -0.00027 56 1PX -0.02341 0.00314 0.00035 -0.00022 0.00078 57 1PY -0.11120 0.00732 0.00159 -0.00017 0.00195 58 1PZ 0.06589 -0.00256 -0.00054 -0.00086 0.00071 59 26 H 1S 0.02380 0.00461 0.00020 -0.00021 0.00014 60 27 H 1S 0.03014 -0.00063 -0.00023 0.00031 -0.00085 61 28 C 1S 0.01225 -0.01142 -0.00118 0.00041 -0.00121 62 1PX 0.06428 0.00271 0.00104 0.00068 -0.00221 63 1PY -0.00360 0.00248 0.00031 0.00023 -0.00084 64 1PZ -0.05800 0.02990 -0.00268 0.00027 -0.00034 65 29 H 1S -0.00973 -0.01658 0.00100 0.00009 -0.00007 66 30 H 1S 0.05777 0.06330 0.00830 0.00047 -0.00154 21 22 23 24 25 21 1PY 1.05955 22 1PZ 0.04992 1.09317 23 8 H 1S -0.01184 -0.70604 0.86070 24 9 H 1S 0.72431 0.40834 0.02238 0.86750 25 10 C 1S -0.34319 0.25013 0.00175 -0.00941 1.08553 26 1PX 0.19500 -0.13806 -0.00521 0.00699 0.02784 27 1PY -0.38834 0.36170 -0.00581 -0.00074 0.00329 28 1PZ 0.37497 -0.21092 0.00882 0.00732 0.03755 29 11 H 1S 0.00965 -0.00277 -0.01474 0.00545 0.51227 30 12 H 1S 0.00182 -0.00997 0.06109 -0.01309 0.50657 31 13 C 1S 0.00840 0.00779 -0.00136 0.03382 0.20049 32 1PX 0.01260 0.00942 -0.00712 0.02632 0.14541 33 1PY 0.01846 -0.00941 -0.00042 0.05236 0.38940 34 1PZ 0.00406 0.00790 -0.00012 0.01386 0.14639 35 14 H 1S -0.04922 0.03323 0.00207 -0.01162 -0.00928 36 15 H 1S 0.00790 -0.01184 0.01048 0.00608 0.00266 37 16 C 1S 0.01218 -0.00185 0.00009 0.00586 -0.00351 38 1PX 0.01185 -0.01027 0.00045 0.00284 -0.00296 39 1PY 0.00691 0.00445 -0.00108 0.00401 -0.00570 40 1PZ -0.00138 0.00073 -0.00827 0.00316 -0.01078 41 17 H 1S -0.00553 -0.00208 0.01036 -0.00033 0.03413 42 18 H 1S 0.00305 0.00625 -0.01172 0.01060 -0.00276 43 19 C 1S 0.00034 -0.00128 0.00591 -0.00117 -0.00284 44 1PX -0.00012 -0.00155 0.00824 -0.00232 -0.00358 45 1PY -0.00112 -0.00275 0.01164 -0.00343 0.00011 46 1PZ 0.00111 0.00250 -0.00347 0.00279 -0.00011 47 20 H 1S -0.00172 -0.00312 0.00067 -0.00234 0.00115 48 21 H 1S 0.00130 0.00199 -0.00176 0.00257 0.00020 49 22 C 1S -0.00021 -0.00036 0.00088 -0.00072 -0.00005 50 1PX 0.00035 0.00062 -0.00100 0.00070 0.00036 51 1PY -0.00005 -0.00022 0.00025 -0.00012 -0.00005 52 1PZ -0.00039 -0.00083 0.00132 -0.00079 -0.00037 53 23 H 1S -0.00018 -0.00043 0.00124 -0.00054 -0.00003 54 24 H 1S -0.00034 -0.00065 0.00110 -0.00079 -0.00035 55 25 C 1S -0.00093 -0.00160 0.00260 -0.00254 -0.00042 56 1PX -0.00046 -0.00087 0.00163 -0.00133 -0.00027 57 1PY -0.00188 -0.00349 0.00635 -0.00509 -0.00072 58 1PZ 0.00153 0.00266 -0.00413 0.00404 0.00053 59 26 H 1S 0.00044 0.00081 -0.00111 0.00110 0.00001 60 27 H 1S 0.00024 0.00048 -0.00120 0.00099 0.00019 61 28 C 1S 0.00032 0.00095 -0.00168 0.00164 -0.00048 62 1PX 0.00012 0.00077 -0.00317 0.00303 -0.00021 63 1PY -0.00025 -0.00041 -0.00107 0.00075 0.00004 64 1PZ -0.00173 -0.00338 0.00280 -0.00304 0.00007 65 29 H 1S -0.00031 -0.00057 0.00062 -0.00084 -0.00004 66 30 H 1S 0.00099 0.00203 -0.00295 0.00359 0.00048 26 27 28 29 30 26 1PX 1.09684 27 1PY -0.01062 0.98680 28 1PZ -0.04903 0.01820 1.07933 29 11 H 1S 0.84293 -0.03123 0.00154 0.87768 30 12 H 1S -0.29643 0.13069 0.78219 0.01563 0.86809 31 13 C 1S -0.17050 -0.37502 -0.15743 -0.00977 0.00272 32 1PX -0.01862 -0.25069 -0.10044 0.00455 -0.00567 33 1PY -0.26282 -0.53976 -0.25661 -0.00896 -0.00413 34 1PZ -0.10112 -0.25153 -0.02239 -0.00320 -0.00975 35 14 H 1S 0.00586 0.00342 0.00763 -0.00393 -0.00624 36 15 H 1S -0.00410 0.00950 0.00484 -0.00625 0.06401 37 16 C 1S 0.01144 -0.00069 -0.00977 0.03585 -0.00940 38 1PX 0.01972 0.01312 0.00332 0.06204 -0.01463 39 1PY -0.01145 0.01548 0.00178 0.00161 0.00423 40 1PZ 0.00188 0.01064 -0.00327 0.00429 0.00186 41 17 H 1S -0.02461 -0.05398 -0.01356 -0.01139 0.00581 42 18 H 1S -0.00097 0.00690 -0.00253 0.00273 0.01104 43 19 C 1S 0.00189 0.00124 0.00187 0.00095 0.00003 44 1PX 0.00210 0.00067 0.00256 0.00071 0.00021 45 1PY -0.00114 -0.00610 0.00086 -0.00198 0.00142 46 1PZ 0.00016 0.00110 -0.00008 0.00014 -0.00042 47 20 H 1S -0.00047 -0.00052 -0.00078 0.00041 0.00022 48 21 H 1S -0.00095 -0.00051 -0.00009 -0.00061 -0.00016 49 22 C 1S 0.00005 -0.00053 0.00018 0.00012 0.00002 50 1PX -0.00017 -0.00053 -0.00016 0.00008 -0.00011 51 1PY -0.00004 -0.00001 0.00003 -0.00005 0.00004 52 1PZ 0.00018 0.00044 0.00020 -0.00007 0.00009 53 23 H 1S -0.00008 -0.00043 0.00009 -0.00016 0.00013 54 24 H 1S 0.00022 0.00012 0.00020 0.00010 0.00008 55 25 C 1S 0.00034 -0.00023 0.00027 0.00025 0.00006 56 1PX 0.00022 -0.00030 0.00005 0.00012 0.00005 57 1PY 0.00025 -0.00083 0.00081 -0.00008 0.00058 58 1PZ -0.00027 0.00008 -0.00061 -0.00018 -0.00037 59 26 H 1S -0.00013 0.00019 -0.00007 -0.00010 0.00028 60 27 H 1S -0.00010 0.00001 -0.00014 -0.00001 -0.00007 61 28 C 1S 0.00036 -0.00022 0.00018 0.00006 -0.00018 62 1PX 0.00025 -0.00016 -0.00018 0.00017 -0.00017 63 1PY 0.00005 0.00005 -0.00013 0.00011 -0.00005 64 1PZ 0.00009 0.00003 -0.00024 0.00030 0.00028 65 29 H 1S 0.00007 0.00023 0.00004 0.00009 0.00001 66 30 H 1S -0.00049 0.00037 -0.00047 -0.00004 0.00026 31 32 33 34 35 31 13 C 1S 1.08521 32 1PX 0.02904 0.99539 33 1PY -0.03571 -0.02127 1.03401 34 1PZ -0.01244 -0.01785 -0.03180 1.13083 35 14 H 1S 0.51221 0.25675 -0.62481 0.50515 0.87819 36 15 H 1S 0.50627 0.27973 -0.11964 -0.78994 0.01570 37 16 C 1S 0.20180 -0.44385 0.02500 -0.00451 -0.01049 38 1PX 0.43837 -0.74511 0.02265 -0.00255 -0.00770 39 1PY 0.01858 -0.00881 0.08832 -0.00329 -0.00729 40 1PZ 0.00418 -0.00242 0.00269 0.07502 0.00155 41 17 H 1S -0.00892 0.00510 -0.00769 -0.00131 0.00347 42 18 H 1S 0.00214 0.00803 0.00419 -0.00778 -0.01363 43 19 C 1S 0.00443 -0.00793 0.00047 -0.00045 -0.00102 44 1PX 0.00370 -0.00607 0.00110 -0.00026 -0.00101 45 1PY -0.00528 0.00903 -0.00046 -0.00065 -0.00108 46 1PZ 0.00164 -0.00249 0.00071 0.00016 -0.00002 47 20 H 1S 0.00011 -0.00083 -0.00057 -0.00058 -0.00055 48 21 H 1S 0.00016 0.00136 0.00225 0.00152 0.00051 49 22 C 1S 0.00005 -0.00036 0.00001 0.00004 0.00006 50 1PX 0.00011 -0.00048 0.00016 -0.00004 -0.00011 51 1PY -0.00022 0.00050 0.00006 0.00006 0.00004 52 1PZ 0.00018 -0.00001 -0.00022 -0.00007 0.00015 53 23 H 1S -0.00030 0.00065 -0.00005 -0.00014 -0.00005 54 24 H 1S 0.00013 -0.00016 0.00002 -0.00011 -0.00010 55 25 C 1S 0.00032 -0.00082 -0.00034 0.00010 0.00046 56 1PX 0.00051 -0.00108 -0.00016 0.00007 0.00040 57 1PY -0.00123 0.00237 -0.00065 -0.00036 0.00025 58 1PZ 0.00059 -0.00128 0.00045 0.00043 -0.00011 59 26 H 1S -0.00001 0.00034 0.00018 -0.00050 -0.00009 60 27 H 1S -0.00010 0.00021 0.00008 0.00000 -0.00016 61 28 C 1S -0.00082 0.00135 0.00014 0.00036 0.00035 62 1PX -0.00025 0.00025 0.00013 0.00025 0.00006 63 1PY 0.00007 -0.00019 -0.00010 -0.00002 0.00015 64 1PZ 0.00081 -0.00173 -0.00042 -0.00043 -0.00012 65 29 H 1S 0.00006 0.00002 -0.00021 -0.00003 0.00048 66 30 H 1S 0.00059 -0.00107 0.00041 0.00000 -0.00038 36 37 38 39 40 36 15 H 1S 0.86635 37 16 C 1S 0.00062 1.08478 38 1PX -0.00782 -0.01918 1.00685 39 1PY 0.00431 -0.03812 0.02665 1.05148 40 1PZ 0.00537 0.01585 -0.01667 0.04036 1.12658 41 17 H 1S -0.01206 0.50540 -0.26849 -0.65904 -0.44716 42 18 H 1S 0.06169 0.50275 -0.28199 -0.05893 0.79086 43 19 C 1S 0.00093 -0.02435 0.01266 0.01594 0.01774 44 1PX 0.00127 -0.02242 0.00661 0.01496 0.01808 45 1PY -0.00011 0.01803 -0.00991 -0.03481 -0.01073 46 1PZ -0.00014 -0.00601 0.00006 0.00219 0.00253 47 20 H 1S 0.00034 0.00610 -0.00311 -0.00344 -0.00206 48 21 H 1S -0.00040 0.00029 -0.01723 -0.00496 -0.00778 49 22 C 1S -0.00027 0.00075 -0.00021 -0.00062 -0.00290 50 1PX -0.00030 0.00207 -0.00184 -0.00343 -0.00259 51 1PY 0.00016 0.00072 -0.00086 0.00022 0.00087 52 1PZ 0.00017 -0.00314 0.00112 0.00342 0.00131 53 23 H 1S 0.00005 0.00090 -0.00156 -0.00172 -0.00064 54 24 H 1S 0.00031 -0.00138 0.00044 0.00212 0.00270 55 25 C 1S -0.00050 -0.00273 0.00186 0.00404 -0.00589 56 1PX -0.00083 -0.00463 0.00208 0.00178 -0.00830 57 1PY 0.00079 0.00535 -0.00358 0.00332 0.00265 58 1PZ -0.00111 -0.00494 0.00383 -0.00592 -0.00664 59 26 H 1S 0.00029 -0.00079 -0.00255 0.00076 0.00187 60 27 H 1S 0.00014 0.00133 -0.00076 -0.00156 0.00158 61 28 C 1S -0.00018 0.00031 0.00027 0.00068 -0.00018 62 1PX -0.00033 -0.00148 0.00112 -0.00238 -0.00104 63 1PY -0.00016 0.00016 -0.00032 -0.00004 -0.00173 64 1PZ 0.00013 0.00017 -0.00030 0.00167 -0.00152 65 29 H 1S -0.00003 0.00215 -0.00152 0.00426 -0.00221 66 30 H 1S -0.00008 -0.00139 0.00093 -0.00279 0.00057 41 42 43 44 45 41 17 H 1S 0.86361 42 18 H 1S 0.02244 0.85784 43 19 C 1S -0.00198 0.00100 1.09281 44 1PX 0.01298 0.00271 -0.00515 1.06039 45 1PY -0.00096 0.00307 -0.04704 -0.04788 1.04873 46 1PZ 0.00197 0.00283 -0.02361 0.06861 -0.01371 47 20 H 1S 0.00025 0.00047 0.51218 -0.46612 -0.05338 48 21 H 1S 0.06375 0.00399 0.51510 0.45701 -0.69190 49 22 C 1S -0.00125 0.00149 0.19063 -0.25822 0.06589 50 1PX -0.00185 0.00375 0.28738 -0.25954 0.07620 51 1PY 0.00194 -0.00047 -0.02915 0.04961 0.06068 52 1PZ 0.00135 -0.00102 -0.32521 0.37269 -0.07868 53 23 H 1S 0.00096 0.00255 -0.00827 -0.00013 -0.00574 54 24 H 1S 0.00115 0.00049 -0.00551 0.00647 -0.00673 55 25 C 1S -0.00027 0.00037 -0.00044 -0.00109 -0.00900 56 1PX 0.00081 0.00329 -0.01312 0.00980 0.00150 57 1PY -0.00063 -0.00076 0.00267 -0.01195 0.00091 58 1PZ 0.00109 -0.00145 0.01287 -0.01397 0.01375 59 26 H 1S 0.00028 0.01487 0.00163 0.00192 0.00411 60 27 H 1S -0.00036 -0.00053 0.03682 -0.03246 0.01472 61 28 C 1S -0.00119 0.00210 0.00285 0.02438 0.01801 62 1PX -0.00039 0.00080 0.01787 0.00782 0.02236 63 1PY 0.00085 -0.00140 0.01720 -0.01745 0.00693 64 1PZ 0.00159 -0.00294 -0.03461 -0.02514 -0.04972 65 29 H 1S 0.00082 -0.00066 -0.00305 -0.00617 -0.00821 66 30 H 1S 0.00054 0.00053 0.00575 0.00258 0.00967 46 47 48 49 50 46 1PZ 1.05850 47 20 H 1S -0.69366 0.85699 48 21 H 1S 0.11057 0.02051 0.86265 49 22 C 1S 0.34219 -0.00866 -0.00924 1.09982 50 1PX 0.40998 -0.00132 -0.02000 -0.02512 1.07360 51 1PY -0.04669 -0.00916 0.00233 -0.02193 -0.01875 52 1PZ -0.41249 0.00345 0.00756 0.00528 0.05358 53 23 H 1S -0.00929 0.02876 -0.01817 0.51269 0.02815 54 24 H 1S -0.00253 -0.02187 0.04261 0.50766 -0.77396 55 25 C 1S -0.00645 0.01667 0.01439 0.20759 0.12236 56 1PX -0.00512 -0.00739 -0.00395 -0.06330 0.04460 57 1PY 0.03180 -0.04076 -0.01542 -0.30499 -0.12814 58 1PZ 0.01970 -0.01718 -0.02275 -0.31365 -0.15267 59 26 H 1S -0.00052 0.00257 0.00135 -0.00110 -0.00793 60 27 H 1S 0.04778 -0.00316 -0.00523 -0.01577 -0.01570 61 28 C 1S -0.02538 0.00755 -0.00433 -0.00009 -0.00240 62 1PX 0.00035 0.00705 -0.00636 0.00310 -0.00517 63 1PY 0.02656 -0.00265 -0.00104 0.00871 0.00442 64 1PZ 0.01151 -0.01133 0.01287 0.00640 0.00678 65 29 H 1S 0.00460 -0.00115 0.00708 0.01223 0.00882 66 30 H 1S -0.00207 0.00772 -0.00120 0.01870 0.00027 51 52 53 54 55 51 1PY 1.05177 52 1PZ -0.06000 1.02038 53 23 H 1S -0.70333 0.46523 0.87747 54 24 H 1S 0.11975 -0.32392 0.01382 0.87279 55 25 C 1S 0.35369 0.23387 -0.01483 -0.00102 1.10094 56 1PX -0.10473 -0.09880 -0.00531 0.00816 -0.00316 57 1PY -0.38157 -0.35594 -0.00807 0.00066 0.00179 58 1PZ -0.43364 -0.22303 0.01626 0.00767 0.03515 59 26 H 1S -0.00145 -0.00635 -0.01383 0.05808 0.50779 60 27 H 1S -0.00863 0.00991 0.00765 -0.01360 0.51422 61 28 C 1S -0.01554 0.00758 0.03573 0.00156 0.18677 62 1PX 0.01520 0.01057 -0.01727 0.00141 -0.12766 63 1PY 0.03675 0.01252 -0.05431 -0.00112 -0.37682 64 1PZ -0.01152 0.00120 0.01813 -0.00439 0.17000 65 29 H 1S 0.02009 0.01285 -0.00480 0.00225 -0.00948 66 30 H 1S 0.03349 0.02973 -0.00374 0.00179 -0.00920 56 57 58 59 60 56 1PX 1.12358 57 1PY -0.04395 0.98063 58 1PZ 0.01138 -0.01315 1.04523 59 26 H 1S 0.63269 -0.23740 0.51029 0.86957 60 27 H 1S -0.70538 0.14607 0.43721 0.01300 0.87729 61 28 C 1S 0.11544 0.35565 -0.20878 -0.00445 -0.00727 62 1PX -0.00595 -0.19365 0.11014 -0.00409 0.00410 63 1PY -0.18819 -0.52037 0.33192 0.00578 0.00892 64 1PZ 0.08830 0.28974 -0.08705 -0.00004 0.00322 65 29 H 1S 0.00367 -0.01697 0.01510 0.04376 -0.01775 66 30 H 1S -0.00587 0.00253 0.00736 -0.02063 0.02688 61 62 63 64 65 61 28 C 1S 1.08783 62 1PX -0.00048 1.12223 63 1PY 0.04658 -0.02668 1.01914 64 1PZ 0.03874 0.05195 0.01803 0.99747 65 29 H 1S 0.51961 -0.62004 0.56271 0.05044 0.87180 66 30 H 1S 0.51372 0.68929 0.26185 0.39856 0.01407 66 66 30 H 1S 0.85721 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12144 2 1PX 0.00000 1.05358 3 1PY 0.00000 0.00000 1.05368 4 1PZ 0.00000 0.00000 0.00000 0.98548 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11410 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98703 7 1PY 0.00000 1.04004 8 1PZ 0.00000 0.00000 1.04470 9 3 C 1S 0.00000 0.00000 0.00000 1.09153 10 1PX 0.00000 0.00000 0.00000 0.00000 0.95176 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.96107 12 1PZ 0.00000 0.98250 13 4 C 1S 0.00000 0.00000 1.10250 14 1PX 0.00000 0.00000 0.00000 0.95193 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95323 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.00513 17 5 H 1S 0.00000 0.86143 18 6 H 1S 0.00000 0.00000 0.85454 19 7 C 1S 0.00000 0.00000 0.00000 1.08082 20 1PX 0.00000 0.00000 0.00000 0.00000 1.01836 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.05955 22 1PZ 0.00000 1.09317 23 8 H 1S 0.00000 0.00000 0.86070 24 9 H 1S 0.00000 0.00000 0.00000 0.86750 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.08553 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.09684 27 1PY 0.00000 0.98680 28 1PZ 0.00000 0.00000 1.07933 29 11 H 1S 0.00000 0.00000 0.00000 0.87768 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86809 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.08521 32 1PX 0.00000 0.99539 33 1PY 0.00000 0.00000 1.03401 34 1PZ 0.00000 0.00000 0.00000 1.13083 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.87819 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.86635 37 16 C 1S 0.00000 1.08478 38 1PX 0.00000 0.00000 1.00685 39 1PY 0.00000 0.00000 0.00000 1.05148 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.12658 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.86361 42 18 H 1S 0.00000 0.85784 43 19 C 1S 0.00000 0.00000 1.09281 44 1PX 0.00000 0.00000 0.00000 1.06039 45 1PY 0.00000 0.00000 0.00000 0.00000 1.04873 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.05850 47 20 H 1S 0.00000 0.85699 48 21 H 1S 0.00000 0.00000 0.86265 49 22 C 1S 0.00000 0.00000 0.00000 1.09982 50 1PX 0.00000 0.00000 0.00000 0.00000 1.07360 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.05177 52 1PZ 0.00000 1.02038 53 23 H 1S 0.00000 0.00000 0.87747 54 24 H 1S 0.00000 0.00000 0.00000 0.87279 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 1.10094 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PX 1.12358 57 1PY 0.00000 0.98063 58 1PZ 0.00000 0.00000 1.04523 59 26 H 1S 0.00000 0.00000 0.00000 0.86957 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.87729 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 28 C 1S 1.08783 62 1PX 0.00000 1.12223 63 1PY 0.00000 0.00000 1.01914 64 1PZ 0.00000 0.00000 0.00000 0.99747 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.87180 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.85721 Gross orbital populations: 1 1 1 C 1S 1.12144 2 1PX 1.05358 3 1PY 1.05368 4 1PZ 0.98548 5 2 C 1S 1.11410 6 1PX 0.98703 7 1PY 1.04004 8 1PZ 1.04470 9 3 C 1S 1.09153 10 1PX 0.95176 11 1PY 0.96107 12 1PZ 0.98250 13 4 C 1S 1.10250 14 1PX 0.95193 15 1PY 0.95323 16 1PZ 1.00513 17 5 H 1S 0.86143 18 6 H 1S 0.85454 19 7 C 1S 1.08082 20 1PX 1.01836 21 1PY 1.05955 22 1PZ 1.09317 23 8 H 1S 0.86070 24 9 H 1S 0.86750 25 10 C 1S 1.08553 26 1PX 1.09684 27 1PY 0.98680 28 1PZ 1.07933 29 11 H 1S 0.87768 30 12 H 1S 0.86809 31 13 C 1S 1.08521 32 1PX 0.99539 33 1PY 1.03401 34 1PZ 1.13083 35 14 H 1S 0.87819 36 15 H 1S 0.86635 37 16 C 1S 1.08478 38 1PX 1.00685 39 1PY 1.05148 40 1PZ 1.12658 41 17 H 1S 0.86361 42 18 H 1S 0.85784 43 19 C 1S 1.09281 44 1PX 1.06039 45 1PY 1.04873 46 1PZ 1.05850 47 20 H 1S 0.85699 48 21 H 1S 0.86265 49 22 C 1S 1.09982 50 1PX 1.07360 51 1PY 1.05177 52 1PZ 1.02038 53 23 H 1S 0.87747 54 24 H 1S 0.87279 55 25 C 1S 1.10094 56 1PX 1.12358 57 1PY 0.98063 58 1PZ 1.04523 59 26 H 1S 0.86957 60 27 H 1S 0.87729 61 28 C 1S 1.08783 62 1PX 1.12223 63 1PY 1.01914 64 1PZ 0.99747 65 29 H 1S 0.87180 66 30 H 1S 0.85721 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.214183 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.185869 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.986862 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.012789 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861432 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854537 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.251911 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860701 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867504 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.248512 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877682 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868089 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.245440 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.878186 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866355 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.269698 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.863615 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857836 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.260436 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.856992 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862648 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.245556 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.877468 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872792 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.250378 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.869566 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.877291 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.226660 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.871800 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857213 Mulliken charges: 1 1 C -0.214183 2 C -0.185869 3 C 0.013138 4 C -0.012789 5 H 0.138568 6 H 0.145463 7 C -0.251911 8 H 0.139299 9 H 0.132496 10 C -0.248512 11 H 0.122318 12 H 0.131911 13 C -0.245440 14 H 0.121814 15 H 0.133645 16 C -0.269698 17 H 0.136385 18 H 0.142164 19 C -0.260436 20 H 0.143008 21 H 0.137352 22 C -0.245556 23 H 0.122532 24 H 0.127208 25 C -0.250378 26 H 0.130434 27 H 0.122709 28 C -0.226660 29 H 0.128200 30 H 0.142787 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.075615 2 C -0.040406 3 C 0.013138 4 C -0.012789 7 C 0.019885 10 C 0.005717 13 C 0.010019 16 C 0.008851 19 C 0.019924 22 C 0.004185 25 C 0.002765 28 C 0.044327 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2687 Y= -0.8825 Z= 1.0070 Tot= 1.3656 N-N= 4.126322206178D+02 E-N=-7.414514182706D+02 KE=-4.348031298508D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096158 -1.161053 2 O -1.066394 -1.131189 3 O -0.967233 -1.029297 4 O -0.958292 -1.017482 5 O -0.934482 -0.999434 6 O -0.901203 -0.959047 7 O -0.804243 -0.855991 8 O -0.781623 -0.832248 9 O -0.757360 -0.813078 10 O -0.733182 -0.789824 11 O -0.666415 -0.721145 12 O -0.631477 -0.680322 13 O -0.594567 -0.633737 14 O -0.577342 -0.625385 15 O -0.553476 -0.581476 16 O -0.547978 -0.594892 17 O -0.537662 -0.578964 18 O -0.527496 -0.573779 19 O -0.507918 -0.545688 20 O -0.496990 -0.516914 21 O -0.478329 -0.519549 22 O -0.477039 -0.523059 23 O -0.468461 -0.483561 24 O -0.462800 -0.501557 25 O -0.444927 -0.508192 26 O -0.435713 -0.472537 27 O -0.426418 -0.455466 28 O -0.415883 -0.483202 29 O -0.409725 -0.470501 30 O -0.405891 -0.444986 31 O -0.396017 -0.448703 32 O -0.353934 -0.425291 33 O -0.282758 -0.362607 34 V 0.007787 -0.330583 35 V 0.075873 -0.290178 36 V 0.142052 -0.228869 37 V 0.145394 -0.234375 38 V 0.149550 -0.223008 39 V 0.154241 -0.214513 40 V 0.155807 -0.213734 41 V 0.168296 -0.224357 42 V 0.172422 -0.228186 43 V 0.178335 -0.231463 44 V 0.182522 -0.236993 45 V 0.188670 -0.217074 46 V 0.197582 -0.234364 47 V 0.203973 -0.261543 48 V 0.206792 -0.270218 49 V 0.211898 -0.254230 50 V 0.214224 -0.263619 51 V 0.218398 -0.254328 52 V 0.223756 -0.251246 53 V 0.225627 -0.249322 54 V 0.227568 -0.250529 55 V 0.230531 -0.236106 56 V 0.232024 -0.269859 57 V 0.234507 -0.235737 58 V 0.237029 -0.266584 59 V 0.239823 -0.259683 60 V 0.240528 -0.275977 61 V 0.241035 -0.271930 62 V 0.241668 -0.261773 63 V 0.244502 -0.253483 64 V 0.245840 -0.259985 65 V 0.250439 -0.250493 66 V 0.252647 -0.245905 Total kinetic energy from orbitals=-4.348031298508D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C12H18|SJP115|22-Mar-2018 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.6900520387,-0.9633051761,-0.9653 763746|C,-1.2908653932,-0.947548163,-0.7463982993|C,-0.5138019638,0.09 94639653,-0.3992129999|C,0.8780760869,0.1402505959,-0.8384426722|H,2.5 13371239,-0.9843094273,-1.6714644961|H,-0.8944825772,-1.769605451,-1.3 419486693|C,-2.7388189093,-1.0723924191,-0.3857011208|H,-3.3464636039, -0.9026047163,-1.3004699326|H,-2.9592947768,-2.1104171466,-0.065366496 9|C,-3.1676166086,-0.0883507741,0.7132685063|H,-4.2696408251,-0.034402 198,0.7675545735|H,-2.8254516006,-0.4582878607,1.6987449891|C,-2.57736 885,1.3023478975,0.4492427915|H,-2.9165190857,2.0163130695,1.221239223 7|H,-2.953008841,1.6883942457,-0.5182629613|C,-1.0433286583,1.24818500 9,0.4215994298|H,-0.6451983052,2.2099852942,0.037217477|H,-0.648780493 4,1.146583721,1.4543142595|C,1.7602376975,1.3419863524,-0.6544041244|H ,2.348253184,1.5992926968,-1.5511781312|H,1.19577173,2.2482691055,-0.3 786992531|C,2.7223793582,0.892868736,0.5126150393|H,2.7483237201,1.690 6683373,1.2734725328|H,3.7411599741,0.8168192777,0.0922769386|C,2.3922 017226,-0.4526886995,1.2357221825|H,1.5942606138,-0.2578388443,1.97468 96186|H,3.2861376892,-0.7695901408,1.7967811917|C,1.9066499241,-1.6572 741105,0.3332429047|H,2.6697584531,-2.4478651366,0.2746146822|H,1.0012 860607,-2.1107950401,0.769692191||Version=EM64W-G09RevD.01|State=1-A|H F=0.0669706|RMSD=9.182e-009|RMSF=6.296e-006|Dipole=0.1132101,0.2642475 ,0.4539106|PG=C01 [X(C12H18)]||@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 15:21:29 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_Extension_Products_From_IRC.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.6900520387,-0.9633051761,-0.9653763746 C,0,-1.2908653932,-0.947548163,-0.7463982993 C,0,-0.5138019638,0.0994639653,-0.3992129999 C,0,0.8780760869,0.1402505959,-0.8384426722 H,0,2.513371239,-0.9843094273,-1.6714644961 H,0,-0.8944825772,-1.769605451,-1.3419486693 C,0,-2.7388189093,-1.0723924191,-0.3857011208 H,0,-3.3464636039,-0.9026047163,-1.3004699326 H,0,-2.9592947768,-2.1104171466,-0.0653664969 C,0,-3.1676166086,-0.0883507741,0.7132685063 H,0,-4.2696408251,-0.034402198,0.7675545735 H,0,-2.8254516006,-0.4582878607,1.6987449891 C,0,-2.57736885,1.3023478975,0.4492427915 H,0,-2.9165190857,2.0163130695,1.2212392237 H,0,-2.953008841,1.6883942457,-0.5182629613 C,0,-1.0433286583,1.248185009,0.4215994298 H,0,-0.6451983052,2.2099852942,0.037217477 H,0,-0.6487804934,1.146583721,1.4543142595 C,0,1.7602376975,1.3419863524,-0.6544041244 H,0,2.348253184,1.5992926968,-1.5511781312 H,0,1.19577173,2.2482691055,-0.3786992531 C,0,2.7223793582,0.892868736,0.5126150393 H,0,2.7483237201,1.6906683373,1.2734725328 H,0,3.7411599741,0.8168192777,0.0922769386 C,0,2.3922017226,-0.4526886995,1.2357221825 H,0,1.5942606138,-0.2578388443,1.9746896186 H,0,3.2861376892,-0.7695901408,1.7967811917 C,0,1.9066499241,-1.6572741105,0.3332429047 H,0,2.6697584531,-2.4478651366,0.2746146822 H,0,1.0012860607,-2.1107950401,0.769692191 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.376 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0848 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.4883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3493 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4974 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4601 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5079 calculate D2E/DX2 analytically ! ! R9 R(4,19) 1.5021 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.1112 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.1085 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.5362 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.1047 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.1068 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.5337 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.1049 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.1073 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.5352 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.1096 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.1102 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.1028 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.1027 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.5778 calculate D2E/DX2 analytically ! ! R24 R(22,23) 1.1028 calculate D2E/DX2 analytically ! ! R25 R(22,24) 1.1047 calculate D2E/DX2 analytically ! ! R26 R(22,25) 1.5628 calculate D2E/DX2 analytically ! ! R27 R(25,26) 1.1049 calculate D2E/DX2 analytically ! ! R28 R(25,27) 1.102 calculate D2E/DX2 analytically ! ! R29 R(25,28) 1.5815 calculate D2E/DX2 analytically ! ! R30 R(28,29) 1.1004 calculate D2E/DX2 analytically ! ! R31 R(28,30) 1.1027 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 121.563 calculate D2E/DX2 analytically ! ! A2 A(4,1,28) 112.2947 calculate D2E/DX2 analytically ! ! A3 A(5,1,28) 116.6446 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 121.0973 calculate D2E/DX2 analytically ! ! A5 A(3,2,7) 124.0277 calculate D2E/DX2 analytically ! ! A6 A(6,2,7) 114.864 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5554 calculate D2E/DX2 analytically ! ! A8 A(2,3,16) 121.9357 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 118.505 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 124.6032 calculate D2E/DX2 analytically ! ! A11 A(1,4,19) 107.8419 calculate D2E/DX2 analytically ! ! A12 A(3,4,19) 123.048 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 108.5253 calculate D2E/DX2 analytically ! ! A14 A(2,7,9) 109.8778 calculate D2E/DX2 analytically ! ! A15 A(2,7,10) 112.8811 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 105.7958 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.7789 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 109.7307 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.1753 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 109.6671 calculate D2E/DX2 analytically ! ! A21 A(7,10,13) 110.5039 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 106.3177 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 110.3718 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 109.7169 calculate D2E/DX2 analytically ! ! A25 A(10,13,14) 110.3366 calculate D2E/DX2 analytically ! ! A26 A(10,13,15) 109.6324 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 110.8343 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 106.3244 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 110.0046 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 109.6047 calculate D2E/DX2 analytically ! ! A31 A(3,16,13) 112.8038 calculate D2E/DX2 analytically ! ! A32 A(3,16,17) 110.2276 calculate D2E/DX2 analytically ! ! A33 A(3,16,18) 108.1704 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 109.5219 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 109.9739 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 105.905 calculate D2E/DX2 analytically ! ! A37 A(4,19,20) 113.5894 calculate D2E/DX2 analytically ! ! A38 A(4,19,21) 112.8013 calculate D2E/DX2 analytically ! ! A39 A(4,19,22) 102.7694 calculate D2E/DX2 analytically ! ! A40 A(20,19,21) 106.5286 calculate D2E/DX2 analytically ! ! A41 A(20,19,22) 110.044 calculate D2E/DX2 analytically ! ! A42 A(21,19,22) 111.1719 calculate D2E/DX2 analytically ! ! A43 A(19,22,23) 108.5874 calculate D2E/DX2 analytically ! ! A44 A(19,22,24) 107.4897 calculate D2E/DX2 analytically ! ! A45 A(19,22,25) 117.2892 calculate D2E/DX2 analytically ! ! A46 A(23,22,24) 106.896 calculate D2E/DX2 analytically ! ! A47 A(23,22,25) 107.9758 calculate D2E/DX2 analytically ! ! A48 A(24,22,25) 108.1568 calculate D2E/DX2 analytically ! ! A49 A(22,25,26) 108.0714 calculate D2E/DX2 analytically ! ! A50 A(22,25,27) 108.167 calculate D2E/DX2 analytically ! ! A51 A(22,25,28) 117.1681 calculate D2E/DX2 analytically ! ! A52 A(26,25,27) 107.2205 calculate D2E/DX2 analytically ! ! A53 A(26,25,28) 107.1126 calculate D2E/DX2 analytically ! ! A54 A(27,25,28) 108.6964 calculate D2E/DX2 analytically ! ! A55 A(1,28,25) 100.8038 calculate D2E/DX2 analytically ! ! A56 A(1,28,29) 112.9211 calculate D2E/DX2 analytically ! ! A57 A(1,28,30) 114.6875 calculate D2E/DX2 analytically ! ! A58 A(25,28,29) 111.3906 calculate D2E/DX2 analytically ! ! A59 A(25,28,30) 109.8453 calculate D2E/DX2 analytically ! ! A60 A(29,28,30) 107.1574 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 152.3907 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,19) -50.9613 calculate D2E/DX2 analytically ! ! D3 D(28,1,4,3) -62.4523 calculate D2E/DX2 analytically ! ! D4 D(28,1,4,19) 94.1958 calculate D2E/DX2 analytically ! ! D5 D(4,1,28,25) -52.4857 calculate D2E/DX2 analytically ! ! D6 D(4,1,28,29) -171.4214 calculate D2E/DX2 analytically ! ! D7 D(4,1,28,30) 65.425 calculate D2E/DX2 analytically ! ! D8 D(5,1,28,25) 94.5137 calculate D2E/DX2 analytically ! ! D9 D(5,1,28,29) -24.422 calculate D2E/DX2 analytically ! ! D10 D(5,1,28,30) -147.5756 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) 0.5983 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,16) 179.866 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) -178.1346 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,16) 1.1331 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,8) 107.0471 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,9) -137.7119 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,10) -14.8759 calculate D2E/DX2 analytically ! ! D18 D(6,2,7,8) -71.7571 calculate D2E/DX2 analytically ! ! D19 D(6,2,7,9) 43.4839 calculate D2E/DX2 analytically ! ! D20 D(6,2,7,10) 166.3199 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,1) -35.0221 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,19) 171.7306 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,1) 145.6851 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,19) -7.5622 calculate D2E/DX2 analytically ! ! D25 D(2,3,16,13) -16.917 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) -139.6857 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,18) 104.9532 calculate D2E/DX2 analytically ! ! D28 D(4,3,16,13) 162.3581 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 39.5895 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,18) -75.7716 calculate D2E/DX2 analytically ! ! D31 D(1,4,19,20) 68.1162 calculate D2E/DX2 analytically ! ! D32 D(1,4,19,21) -170.5299 calculate D2E/DX2 analytically ! ! D33 D(1,4,19,22) -50.7287 calculate D2E/DX2 analytically ! ! D34 D(3,4,19,20) -134.7905 calculate D2E/DX2 analytically ! ! D35 D(3,4,19,21) -13.4367 calculate D2E/DX2 analytically ! ! D36 D(3,4,19,22) 106.3645 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,11) 165.7859 calculate D2E/DX2 analytically ! ! D38 D(2,7,10,12) -77.522 calculate D2E/DX2 analytically ! ! D39 D(2,7,10,13) 43.5531 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,11) 44.5714 calculate D2E/DX2 analytically ! ! D41 D(8,7,10,12) 161.2636 calculate D2E/DX2 analytically ! ! D42 D(8,7,10,13) -77.6613 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,11) -71.2963 calculate D2E/DX2 analytically ! ! D44 D(9,7,10,12) 45.3959 calculate D2E/DX2 analytically ! ! D45 D(9,7,10,13) 166.471 calculate D2E/DX2 analytically ! ! D46 D(7,10,13,14) 177.9951 calculate D2E/DX2 analytically ! ! D47 D(7,10,13,15) 61.2209 calculate D2E/DX2 analytically ! ! D48 D(7,10,13,16) -59.9043 calculate D2E/DX2 analytically ! ! D49 D(11,10,13,14) 55.8777 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,15) -60.8965 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,16) 177.9783 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,14) -60.9594 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,15) -177.7336 calculate D2E/DX2 analytically ! ! D54 D(12,10,13,16) 61.1412 calculate D2E/DX2 analytically ! ! D55 D(10,13,16,3) 45.8807 calculate D2E/DX2 analytically ! ! D56 D(10,13,16,17) 169.0428 calculate D2E/DX2 analytically ! ! D57 D(10,13,16,18) -74.9663 calculate D2E/DX2 analytically ! ! D58 D(14,13,16,3) 168.1749 calculate D2E/DX2 analytically ! ! D59 D(14,13,16,17) -68.663 calculate D2E/DX2 analytically ! ! D60 D(14,13,16,18) 47.328 calculate D2E/DX2 analytically ! ! D61 D(15,13,16,3) -75.2608 calculate D2E/DX2 analytically ! ! D62 D(15,13,16,17) 47.9012 calculate D2E/DX2 analytically ! ! D63 D(15,13,16,18) 163.8922 calculate D2E/DX2 analytically ! ! D64 D(4,19,22,23) -131.0202 calculate D2E/DX2 analytically ! ! D65 D(4,19,22,24) 113.6734 calculate D2E/DX2 analytically ! ! D66 D(4,19,22,25) -8.3455 calculate D2E/DX2 analytically ! ! D67 D(20,19,22,23) 107.6831 calculate D2E/DX2 analytically ! ! D68 D(20,19,22,24) -7.6232 calculate D2E/DX2 analytically ! ! D69 D(20,19,22,25) -129.6422 calculate D2E/DX2 analytically ! ! D70 D(21,19,22,23) -10.096 calculate D2E/DX2 analytically ! ! D71 D(21,19,22,24) -125.4024 calculate D2E/DX2 analytically ! ! D72 D(21,19,22,25) 112.5787 calculate D2E/DX2 analytically ! ! D73 D(19,22,25,26) -80.5908 calculate D2E/DX2 analytically ! ! D74 D(19,22,25,27) 163.6352 calculate D2E/DX2 analytically ! ! D75 D(19,22,25,28) 40.4312 calculate D2E/DX2 analytically ! ! D76 D(23,22,25,26) 42.3971 calculate D2E/DX2 analytically ! ! D77 D(23,22,25,27) -73.3769 calculate D2E/DX2 analytically ! ! D78 D(23,22,25,28) 163.4191 calculate D2E/DX2 analytically ! ! D79 D(24,22,25,26) 157.7356 calculate D2E/DX2 analytically ! ! D80 D(24,22,25,27) 41.9616 calculate D2E/DX2 analytically ! ! D81 D(24,22,25,28) -81.2424 calculate D2E/DX2 analytically ! ! D82 D(22,25,28,1) -10.2169 calculate D2E/DX2 analytically ! ! D83 D(22,25,28,29) 109.821 calculate D2E/DX2 analytically ! ! D84 D(22,25,28,30) -131.6112 calculate D2E/DX2 analytically ! ! D85 D(26,25,28,1) 111.3057 calculate D2E/DX2 analytically ! ! D86 D(26,25,28,29) -128.6564 calculate D2E/DX2 analytically ! ! D87 D(26,25,28,30) -10.0886 calculate D2E/DX2 analytically ! ! D88 D(27,25,28,1) -133.1499 calculate D2E/DX2 analytically ! ! D89 D(27,25,28,29) -13.112 calculate D2E/DX2 analytically ! ! D90 D(27,25,28,30) 105.4558 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 1.690052 -0.963305 -0.965376 2 6 0 -1.290865 -0.947548 -0.746398 3 6 0 -0.513802 0.099464 -0.399213 4 6 0 0.878076 0.140251 -0.838443 5 1 0 2.513371 -0.984309 -1.671464 6 1 0 -0.894483 -1.769605 -1.341949 7 6 0 -2.738819 -1.072392 -0.385701 8 1 0 -3.346464 -0.902605 -1.300470 9 1 0 -2.959295 -2.110417 -0.065366 10 6 0 -3.167617 -0.088351 0.713269 11 1 0 -4.269641 -0.034402 0.767555 12 1 0 -2.825452 -0.458288 1.698745 13 6 0 -2.577369 1.302348 0.449243 14 1 0 -2.916519 2.016313 1.221239 15 1 0 -2.953009 1.688394 -0.518263 16 6 0 -1.043329 1.248185 0.421599 17 1 0 -0.645198 2.209985 0.037217 18 1 0 -0.648780 1.146584 1.454314 19 6 0 1.760238 1.341986 -0.654404 20 1 0 2.348253 1.599293 -1.551178 21 1 0 1.195772 2.248269 -0.378699 22 6 0 2.722379 0.892869 0.512615 23 1 0 2.748324 1.690668 1.273473 24 1 0 3.741160 0.816819 0.092277 25 6 0 2.392202 -0.452689 1.235722 26 1 0 1.594261 -0.257839 1.974690 27 1 0 3.286138 -0.769590 1.796781 28 6 0 1.906650 -1.657274 0.333243 29 1 0 2.669758 -2.447865 0.274615 30 1 0 1.001286 -2.110795 0.769692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.988991 0.000000 3 C 2.511372 1.349296 0.000000 4 C 1.375955 2.428186 1.460106 0.000000 5 H 1.084830 3.915267 3.457885 2.152383 0.000000 6 H 2.733449 1.089760 2.127696 2.653871 3.512654 7 C 4.467977 1.497417 2.514782 3.841537 5.407998 8 H 5.048016 2.129436 3.136938 4.375814 5.872136 9 H 4.872608 2.144697 3.312924 4.515370 5.813583 10 C 5.213477 2.528051 2.883682 4.339089 6.226019 11 H 6.275655 3.463956 3.935174 5.395250 7.270515 12 H 5.267102 2.927978 3.171157 4.528983 6.335459 13 C 5.034403 2.854239 2.534781 3.866355 5.970078 14 H 5.905922 3.911371 3.474655 4.707531 6.845084 15 H 5.365579 3.124573 2.913521 4.144451 6.193103 16 C 3.779651 2.499347 1.507877 2.550886 4.692021 17 H 4.065509 3.316769 2.159175 2.714949 4.806212 18 H 3.971986 3.104963 2.133130 2.932700 4.930558 19 C 2.327230 3.815712 2.603890 1.502081 2.648259 20 H 2.709852 4.514117 3.430433 2.190483 2.591666 21 H 3.301926 4.065933 2.745984 2.180834 3.722482 22 C 2.587574 4.591120 3.454532 2.406916 2.887505 23 H 3.629870 5.230212 3.996407 3.218976 3.985394 24 H 2.914536 5.397930 4.342909 3.085650 2.803982 25 C 2.366131 4.211730 3.379755 2.635586 2.957877 26 H 3.025037 4.025416 3.194841 2.930036 3.829747 27 H 3.196018 5.239121 4.474057 3.683881 3.559775 28 C 1.488261 3.448687 3.079157 2.379476 2.199965 29 H 2.168253 4.356600 4.132552 3.338767 2.440016 30 H 2.191254 2.984231 2.923538 2.769203 3.084577 6 7 8 9 10 6 H 0.000000 7 C 2.191368 0.000000 8 H 2.601081 1.111243 0.000000 9 H 2.451380 1.108476 1.770365 0.000000 10 C 3.495379 1.536210 2.179481 2.176792 0.000000 11 H 4.341961 2.179642 2.425440 2.592412 1.104679 12 H 3.833277 2.174752 3.076388 2.420648 1.106840 13 C 3.934129 2.522417 2.918016 3.472413 1.533670 14 H 4.999174 3.486250 3.881231 4.322856 2.179609 15 H 4.107767 2.772254 2.734946 3.825719 2.172452 16 C 3.498473 2.985214 3.591079 3.897213 2.526657 17 H 4.219169 3.916135 4.332950 4.902188 3.478791 18 H 4.047668 3.560586 4.366406 4.272699 2.901508 19 C 4.147561 5.113016 5.615513 5.877078 5.310380 20 H 4.680661 5.862981 6.225122 6.643768 6.196828 21 H 4.630370 5.148577 5.604424 6.030000 5.068663 22 C 4.858998 5.873152 6.583453 6.452535 5.974538 23 H 5.664271 6.363654 7.106101 6.986963 6.202990 24 H 5.498707 6.766662 7.424996 7.313662 6.995438 25 C 4.379606 5.416680 6.290229 5.751470 5.596184 26 H 4.413544 5.001052 5.962646 5.322475 4.929035 27 H 5.322522 6.415218 7.321343 6.653633 6.579440 28 C 3.265766 4.737019 5.552814 4.903228 5.324859 29 H 3.972043 5.619666 6.408092 5.649398 6.311472 30 H 2.858212 4.049889 4.964698 4.047657 4.633920 11 12 13 14 15 11 H 0.000000 12 H 1.769881 0.000000 13 C 2.179910 2.173163 0.000000 14 H 2.498440 2.521895 1.104874 0.000000 15 H 2.520888 3.088631 1.107341 1.770517 0.000000 16 C 3.489098 2.778329 1.535245 2.176761 2.173477 17 H 4.325188 3.825423 2.174133 2.568718 2.430351 18 H 3.870012 2.715374 2.180340 2.439957 3.081248 19 C 6.346325 5.459564 4.475985 5.083779 4.727920 20 H 7.200139 6.446926 5.324623 5.964732 5.401688 21 H 6.032845 5.273657 3.977040 4.418658 4.188713 22 C 7.057845 5.831891 5.315921 5.793225 5.822852 23 H 7.244560 5.988810 5.403068 5.674435 5.976246 24 H 8.084152 6.879464 6.347202 6.858428 6.778222 25 C 6.691359 5.238161 5.328727 5.854801 6.019300 26 H 5.991030 4.432853 4.707830 5.107503 5.538980 27 H 7.660914 6.120298 6.363136 6.823889 7.094228 28 C 6.400696 5.069019 5.373941 6.127539 5.961111 29 H 7.363631 6.015305 6.451894 7.213285 7.025155 30 H 5.665164 4.270578 4.955704 5.708425 5.632860 16 17 18 19 20 16 C 0.000000 17 H 1.109647 0.000000 18 H 1.110176 1.771722 0.000000 19 C 3.004425 2.649129 3.207529 0.000000 20 H 3.939284 3.443356 4.268506 1.102802 0.000000 21 H 2.579577 1.887756 2.824185 1.102716 1.767510 22 C 3.783529 3.647105 3.509400 1.577770 2.213198 23 H 3.911279 3.648837 3.445149 2.194220 2.854305 24 H 4.815170 4.602617 4.608196 2.181143 2.292029 25 C 3.919010 4.213318 3.442823 2.681942 3.461123 26 H 3.411316 3.854754 2.697115 3.082065 4.055760 27 H 4.970596 5.237302 4.390055 3.577071 4.207145 28 C 4.141482 4.642764 3.955837 3.161083 3.788309 29 H 5.241127 5.721964 5.032341 4.006654 4.451558 30 H 3.947704 4.681514 3.715097 3.811267 4.578811 21 22 23 24 25 21 H 0.000000 22 C 2.227573 0.000000 23 H 2.334739 1.102752 0.000000 24 H 2.958018 1.104709 1.773290 0.000000 25 C 3.366448 1.562826 2.173069 2.176880 0.000000 26 H 3.460897 2.175877 2.370706 3.050827 1.104875 27 H 4.267297 2.175012 2.572152 2.372567 1.101969 28 C 4.033048 2.683434 3.577872 3.089438 1.581536 29 H 4.965192 3.349614 4.258092 3.440830 2.231926 30 H 4.511992 3.471347 4.213913 4.066537 2.213853 26 27 28 29 30 26 H 0.000000 27 H 1.776510 0.000000 28 C 2.179531 2.198389 0.000000 29 H 2.973746 2.348089 1.100366 0.000000 30 H 2.288468 2.841529 1.102657 1.772715 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718754 1.095121 -0.801428 2 6 0 1.261864 1.115301 -0.578764 3 6 0 0.512629 0.002267 -0.435927 4 6 0 -0.878315 0.008498 -0.879938 5 1 0 -2.543288 1.226473 -1.494065 6 1 0 0.843536 2.023663 -1.011727 7 6 0 2.706584 1.207727 -0.196010 8 1 0 3.317191 1.227428 -1.124252 9 1 0 2.900546 2.172978 0.313293 10 6 0 3.162184 0.047100 0.701382 11 1 0 4.265307 0.012281 0.748514 12 1 0 2.811881 0.217573 1.737394 13 6 0 2.607778 -1.284513 0.180242 14 1 0 2.966332 -2.121143 0.806530 15 1 0 2.991986 -1.473302 -0.841006 16 6 0 1.072814 -1.265552 0.157805 17 1 0 0.699198 -2.148546 -0.400809 18 1 0 0.677155 -1.368772 1.189935 19 6 0 -1.728826 -1.228716 -0.926639 20 1 0 -2.311188 -1.329030 -1.857748 21 1 0 -1.140721 -2.155744 -0.823029 22 6 0 -2.700704 -1.030308 0.300327 23 1 0 -2.704967 -1.956565 0.898734 24 1 0 -3.721675 -0.903283 -0.101996 25 6 0 -2.404496 0.164558 1.263127 26 1 0 -1.600787 -0.144315 1.955514 27 1 0 -3.305581 0.348039 1.870346 28 6 0 -1.951499 1.528559 0.603165 29 1 0 -2.734894 2.296327 0.690512 30 1 0 -1.057593 1.915688 1.119804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7979903 0.6152038 0.5483707 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.247973797923 2.069479359132 -1.514478959767 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 2.384577422109 2.107613403169 -1.093705501004 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 0.968729103085 0.004284007142 -0.823782830586 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.659774564992 0.016058140212 -1.662842684588 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.806117321101 2.317698571273 -2.823373728115 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 1.594052431753 3.824169571760 -1.911887865059 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 5.114701870200 2.282274056335 -0.370405673422 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 6.268583008607 2.319502798302 -2.124527772204 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 5.481238294367 4.106332824694 0.592037397923 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 5.975661953944 0.089006397198 1.325419294439 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 8.060262853174 0.023206791523 1.414485552791 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 5.313685179931 0.411152774845 3.283198507073 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 4.927986616861 -2.427377113247 0.340608645173 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 5.605554256646 -4.008379936099 1.524120861417 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 5.654034258253 -2.784137522833 -1.589270333414 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 2.027325217765 -2.391547458217 0.298209160992 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 1.321292272790 -4.060163194259 -0.757419589827 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 1.279637388808 -2.586603905164 2.248650437897 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 43 - 46 -3.267008432232 -2.321936622370 -1.751093278477 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -4.367511841327 -2.511502730116 -3.510635095769 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -2.155650423526 -4.073765426349 -1.555300216500 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 49 - 52 -5.103590314506 -1.946999919207 0.567536604298 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 53 - 53 -5.111647162757 -3.697372577142 1.698361486869 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 54 - 54 -7.032946021841 -1.706957714607 -0.192744972522 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C25 Shell 25 SP 6 bf 55 - 58 -4.543838611998 0.310968674673 2.386964426894 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H26 Shell 26 S 6 bf 59 - 59 -3.025049535814 -0.272716196562 3.695385925982 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 60 - 60 -6.246643367867 0.657698236582 3.534441878531 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C28 Shell 28 SP 6 bf 61 - 64 -3.687798596264 2.888557447254 1.139816922195 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H29 Shell 29 S 6 bf 65 - 65 -5.168200831586 4.339429960515 1.304878013086 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 -1.998560634807 3.620125441195 2.116122754960 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 412.6322206178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_Extension_Products_From_IRC.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) = 0.669705882513E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0015 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=1.94D-01 Max=4.18D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=3.03D-02 Max=3.56D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=8.35D-03 Max=1.43D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=1.49D-03 Max=1.93D-02 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=2.77D-04 Max=2.89D-03 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=5.19D-05 Max=4.59D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 93 RMS=9.56D-06 Max=7.11D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 58 RMS=1.30D-06 Max=9.89D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 4 RMS=2.00D-07 Max=1.17D-06 NDo= 93 LinEq1: Iter= 9 NonCon= 3 RMS=2.85D-08 Max=1.84D-07 NDo= 93 LinEq1: Iter= 10 NonCon= 0 RMS=4.49D-09 Max=2.52D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.71 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 -- -1.09616 -1.06639 -0.96723 -0.95829 -0.93448 Alpha occ. eigenvalues -- -0.90120 -0.80424 -0.78162 -0.75736 -0.73318 Alpha occ. eigenvalues -- -0.66642 -0.63148 -0.59457 -0.57734 -0.55348 Alpha occ. eigenvalues -- -0.54798 -0.53766 -0.52750 -0.50792 -0.49699 Alpha occ. eigenvalues -- -0.47833 -0.47704 -0.46846 -0.46280 -0.44493 Alpha occ. eigenvalues -- -0.43571 -0.42642 -0.41588 -0.40973 -0.40589 Alpha occ. eigenvalues -- -0.39602 -0.35393 -0.28276 Alpha virt. eigenvalues -- 0.00779 0.07587 0.14205 0.14539 0.14955 Alpha virt. eigenvalues -- 0.15424 0.15581 0.16830 0.17242 0.17833 Alpha virt. eigenvalues -- 0.18252 0.18867 0.19758 0.20397 0.20679 Alpha virt. eigenvalues -- 0.21190 0.21422 0.21840 0.22376 0.22563 Alpha virt. eigenvalues -- 0.22757 0.23053 0.23202 0.23451 0.23703 Alpha virt. eigenvalues -- 0.23982 0.24053 0.24104 0.24167 0.24450 Alpha virt. eigenvalues -- 0.24584 0.25044 0.25265 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09616 -1.06639 -0.96723 -0.95829 -0.93448 1 1 C 1S 0.32770 -0.16851 0.07635 0.19702 -0.11016 2 1PX 0.03414 0.01394 -0.07859 0.06919 0.01927 3 1PY -0.10180 0.04141 0.08576 0.00415 -0.07947 4 1PZ 0.07425 -0.04044 0.10014 0.03509 -0.10340 5 2 C 1S 0.17577 0.27525 -0.00117 0.38617 0.17688 6 1PX -0.03246 0.06324 0.13999 -0.06960 0.10808 7 1PY -0.06089 -0.07620 0.08817 -0.03660 0.05912 8 1PZ 0.01566 0.04011 0.02056 -0.00562 0.00691 9 3 C 1S 0.28300 0.22975 -0.31216 0.28705 -0.07571 10 1PX -0.04409 0.13584 0.06733 -0.01177 -0.00645 11 1PY 0.00482 0.00094 0.07805 0.19138 0.09932 12 1PZ -0.00003 0.02972 0.01194 -0.05563 -0.04718 13 4 C 1S 0.38760 -0.10013 -0.26296 0.16595 0.07038 14 1PX -0.05849 0.12110 -0.09008 0.10387 -0.06998 15 1PY 0.01204 -0.01121 0.09580 0.15390 -0.09569 16 1PZ 0.06186 -0.00621 0.00031 0.02668 -0.04306 17 5 H 1S 0.11704 -0.06941 0.03735 0.05359 -0.02877 18 6 H 1S 0.06684 0.07882 0.00636 0.17994 0.08186 19 7 C 1S 0.11400 0.33412 0.28731 0.13421 0.34905 20 1PX -0.02705 -0.03571 0.03871 -0.10107 -0.00934 21 1PY -0.03102 -0.07993 -0.02028 0.04786 0.02439 22 1PZ 0.00587 0.02520 0.03268 -0.04957 -0.00208 23 8 H 1S 0.04386 0.13306 0.12595 0.05335 0.15491 24 9 H 1S 0.03999 0.12286 0.13208 0.06224 0.16772 25 10 C 1S 0.11883 0.36329 0.27018 -0.16759 0.10843 26 1PX -0.03020 -0.06501 0.01062 -0.00492 0.01691 27 1PY -0.00731 -0.01254 0.05489 0.10294 0.14091 28 1PZ -0.02265 -0.06221 -0.02989 -0.01008 -0.03051 29 11 H 1S 0.04114 0.13644 0.12745 -0.08082 0.05542 30 12 H 1S 0.05037 0.14941 0.10961 -0.07194 0.04139 31 13 C 1S 0.13646 0.35494 0.03100 -0.31274 -0.23905 32 1PX -0.03253 -0.03667 0.10094 0.00610 0.08688 33 1PY 0.02860 0.08110 0.06572 0.00968 0.06205 34 1PZ 0.00057 0.01092 0.02419 -0.02456 0.00034 35 14 H 1S 0.04920 0.13245 0.01215 -0.15267 -0.11866 36 15 H 1S 0.05644 0.14695 0.01529 -0.12833 -0.09603 37 16 C 1S 0.19638 0.29375 -0.26741 -0.17559 -0.31269 38 1PX -0.01160 0.07965 0.08207 -0.08676 -0.04554 39 1PY 0.04464 0.05799 -0.02590 0.08510 0.01942 40 1PZ -0.01990 -0.00983 0.04241 -0.03307 -0.00937 41 17 H 1S 0.08876 0.09980 -0.14444 -0.09726 -0.12996 42 18 H 1S 0.08568 0.11256 -0.11165 -0.08460 -0.13757 43 19 C 1S 0.31052 -0.14311 -0.23314 -0.23311 0.32963 44 1PX 0.01275 0.02633 -0.07795 0.06220 -0.04599 45 1PY 0.08738 -0.04374 -0.01315 0.04823 -0.00400 46 1PZ 0.05321 -0.02622 0.02024 -0.04628 0.01787 47 20 H 1S 0.11662 -0.06015 -0.09276 -0.10445 0.15549 48 21 H 1S 0.12144 -0.03547 -0.13206 -0.11771 0.13025 49 22 C 1S 0.28292 -0.17246 0.06099 -0.30552 0.23980 50 1PX 0.05882 -0.02287 -0.04016 -0.00996 0.02374 51 1PY 0.05422 -0.03425 0.07174 0.02739 -0.06625 52 1PZ -0.02567 0.00910 0.09207 0.01639 -0.08526 53 23 H 1S 0.10487 -0.06372 0.02269 -0.14850 0.11450 54 24 H 1S 0.11452 -0.07393 0.03501 -0.13637 0.10999 55 25 C 1S 0.27571 -0.17296 0.30646 -0.10635 -0.12745 56 1PX 0.02566 -0.00616 -0.00245 0.03737 -0.03363 57 1PY 0.00233 -0.00223 0.06367 0.10056 -0.12955 58 1PZ -0.07780 0.04407 -0.00748 0.00940 -0.02168 59 26 H 1S 0.11671 -0.06664 0.12440 -0.04658 -0.06116 60 27 H 1S 0.09942 -0.06694 0.14599 -0.05398 -0.06151 61 28 C 1S 0.27775 -0.16348 0.32625 0.15007 -0.32382 62 1PX 0.00967 0.00843 -0.03606 0.04184 0.00254 63 1PY -0.08822 0.04862 -0.03603 0.01734 0.00219 64 1PZ -0.04792 0.02263 0.02438 -0.05326 -0.00468 65 29 H 1S 0.09551 -0.06151 0.15067 0.05734 -0.14839 66 30 H 1S 0.10976 -0.05567 0.13129 0.08064 -0.14573 6 7 8 9 10 O O O O O Eigenvalues -- -0.90120 -0.80424 -0.78162 -0.75736 -0.73318 1 1 C 1S 0.35934 -0.02520 -0.21310 -0.26801 -0.12896 2 1PX 0.02518 -0.10663 0.07561 -0.02565 0.08509 3 1PY -0.07546 0.09373 -0.04769 0.12400 -0.14076 4 1PZ -0.03000 0.07498 0.03293 0.12247 -0.06320 5 2 C 1S -0.24471 -0.06187 -0.27385 0.16588 0.06770 6 1PX 0.02899 0.21667 -0.03222 -0.13038 0.07678 7 1PY 0.05727 0.09036 -0.07909 -0.05804 0.12145 8 1PZ -0.00502 0.03158 0.03404 -0.02185 -0.05106 9 3 C 1S -0.21117 -0.15727 0.16130 0.09055 -0.13471 10 1PX -0.12641 0.07491 -0.17838 0.06166 -0.08228 11 1PY -0.02727 -0.19695 -0.16359 0.14825 0.04230 12 1PZ -0.02622 0.08446 0.01301 -0.05029 -0.08111 13 4 C 1S 0.25566 -0.15896 0.17276 -0.13824 0.17957 14 1PX -0.17587 -0.08885 0.15549 0.10316 -0.06011 15 1PY 0.07171 -0.14272 -0.13415 -0.17339 -0.09030 16 1PZ -0.03974 -0.01669 0.05071 -0.00546 -0.05548 17 5 H 1S 0.16117 0.01387 -0.14936 -0.14833 -0.08948 18 6 H 1S -0.08790 -0.03725 -0.16641 0.08009 0.08241 19 7 C 1S -0.00210 0.29487 0.02466 -0.20252 0.09549 20 1PX 0.10773 0.00392 0.17380 -0.07463 -0.04227 21 1PY -0.04216 0.10784 -0.06440 -0.07647 0.09080 22 1PZ 0.06026 -0.05102 0.13496 0.00990 -0.11643 23 8 H 1S 0.00468 0.15657 0.00041 -0.11996 0.08959 24 9 H 1S 0.00484 0.17212 0.03244 -0.13510 0.05491 25 10 C 1S 0.25009 -0.20603 0.29219 0.09493 -0.19436 26 1PX 0.03787 -0.04573 0.08375 0.01998 -0.02361 27 1PY -0.03836 0.15562 0.13265 -0.11882 -0.07804 28 1PZ 0.01068 -0.05944 0.07570 0.03820 -0.09955 29 11 H 1S 0.13492 -0.12381 0.18072 0.05810 -0.10398 30 12 H 1S 0.10772 -0.10079 0.16953 0.04776 -0.14695 31 13 C 1S 0.14927 -0.16876 -0.28943 0.09302 0.23252 32 1PX 0.09615 -0.16931 0.03025 0.12709 0.05796 33 1PY 0.03173 -0.05051 0.13464 0.03527 -0.13332 34 1PZ 0.03457 -0.04468 0.05636 0.01854 -0.06672 35 14 H 1S 0.08249 -0.10078 -0.16620 0.05690 0.15600 36 15 H 1S 0.06509 -0.07932 -0.16700 0.05283 0.16875 37 16 C 1S -0.13623 0.28916 0.02136 -0.22745 -0.11646 38 1PX 0.06211 -0.08258 -0.20578 0.04888 0.11665 39 1PY -0.05299 -0.08184 0.07512 0.06460 -0.09691 40 1PZ 0.02497 0.00708 -0.02002 -0.03650 -0.02151 41 17 H 1S -0.05391 0.19037 0.02493 -0.11676 -0.01695 42 18 H 1S -0.05906 0.15158 0.03900 -0.13596 -0.08134 43 19 C 1S 0.11717 0.21096 0.01329 0.31615 0.12523 44 1PX 0.05695 0.02519 0.16345 -0.00997 0.15428 45 1PY 0.09222 -0.08753 0.01988 -0.16314 0.06933 46 1PZ -0.08191 -0.05523 -0.01978 -0.06538 -0.11069 47 20 H 1S 0.06871 0.11806 -0.03737 0.18814 0.05807 48 21 H 1S 0.01751 0.15745 0.04924 0.20699 0.06009 49 22 C 1S -0.28934 -0.14961 -0.18522 -0.08004 -0.28954 50 1PX 0.04683 0.05543 0.06974 0.05688 0.12379 51 1PY -0.01573 -0.03682 0.05918 -0.08946 0.13017 52 1PZ -0.13142 -0.10705 0.06847 -0.13423 0.05472 53 23 H 1S -0.16541 -0.08318 -0.09170 -0.03509 -0.18183 54 24 H 1S -0.12999 -0.07645 -0.13360 -0.04388 -0.20495 55 25 C 1S -0.34898 -0.10954 0.19287 -0.08834 0.30016 56 1PX 0.04827 0.04400 0.03909 0.04716 0.03974 57 1PY 0.08971 0.13620 0.04599 0.15536 0.04691 58 1PZ -0.04713 -0.01336 0.10038 0.01247 0.16341 59 26 H 1S -0.17173 -0.05510 0.13636 -0.04100 0.20505 60 27 H 1S -0.18819 -0.06194 0.10663 -0.04304 0.17735 61 28 C 1S 0.05091 0.25062 -0.00052 0.29142 -0.12974 62 1PX 0.04575 -0.02117 -0.00025 -0.00185 -0.01442 63 1PY 0.03721 0.08216 -0.04604 0.13577 -0.13055 64 1PZ -0.14470 0.01546 0.14096 0.13195 0.15497 65 29 H 1S 0.01316 0.15572 -0.01166 0.19572 -0.10026 66 30 H 1S 0.00919 0.12122 0.02741 0.19771 -0.05009 11 12 13 14 15 O O O O O Eigenvalues -- -0.66642 -0.63148 -0.59457 -0.57734 -0.55348 1 1 C 1S 0.15935 -0.06348 -0.09697 -0.19999 0.06355 2 1PX -0.17384 0.16514 0.15590 0.04865 0.24060 3 1PY -0.00457 -0.04255 -0.16348 -0.15554 -0.04003 4 1PZ -0.15974 0.07577 0.17891 -0.03128 -0.17382 5 2 C 1S 0.18531 0.16500 -0.02453 -0.00235 -0.11306 6 1PX -0.01565 -0.07645 0.13624 0.03932 -0.07993 7 1PY -0.03991 0.35162 -0.12516 0.03971 -0.13120 8 1PZ 0.04062 -0.05946 0.15571 0.02073 0.05632 9 3 C 1S -0.07312 -0.21114 -0.04788 -0.00336 0.00901 10 1PX 0.27968 -0.16377 0.13138 -0.05392 0.00471 11 1PY 0.07325 0.11028 0.00777 -0.02270 0.12116 12 1PZ 0.08413 0.00816 0.16008 -0.00542 -0.02104 13 4 C 1S -0.18533 0.05062 0.01460 0.16915 0.04121 14 1PX -0.22861 -0.01029 -0.20462 -0.03793 0.03155 15 1PY 0.01094 0.06706 0.01263 -0.09571 0.29471 16 1PZ -0.11397 0.04783 0.11404 -0.06247 -0.13701 17 5 H 1S 0.22086 -0.14714 -0.22082 -0.12196 -0.01100 18 6 H 1S 0.06193 0.30161 -0.15484 0.00147 -0.11904 19 7 C 1S -0.15996 -0.07841 0.02497 0.01557 0.05607 20 1PX -0.17730 -0.09796 -0.14761 -0.06460 0.11853 21 1PY -0.09929 0.17835 -0.11326 0.06785 0.00056 22 1PZ 0.08346 0.06850 0.05020 0.05224 0.10481 23 8 H 1S -0.18180 -0.10538 -0.07419 -0.04633 0.01104 24 9 H 1S -0.12497 0.07521 -0.05793 0.05691 0.07585 25 10 C 1S 0.12398 0.07449 -0.03310 -0.01740 -0.03315 26 1PX -0.06994 0.05250 -0.25509 -0.10632 -0.10118 27 1PY -0.00335 -0.01712 -0.01463 -0.00182 0.11079 28 1PZ 0.15023 0.27200 -0.04759 0.09568 -0.02146 29 11 H 1S 0.01754 0.07827 -0.18989 -0.07865 -0.09118 30 12 H 1S 0.15911 0.19045 0.00706 0.07544 0.00484 31 13 C 1S -0.13859 -0.05141 0.03186 0.01976 0.01676 32 1PX -0.11405 -0.03842 -0.11399 -0.07773 -0.13586 33 1PY 0.12444 -0.12090 0.14361 -0.01504 -0.02603 34 1PZ 0.11749 0.23779 0.03956 0.11399 0.01480 35 14 H 1S -0.10631 0.11583 -0.06859 0.04474 -0.00303 36 15 H 1S -0.17210 -0.16073 -0.05413 -0.07880 -0.03119 37 16 C 1S 0.10012 0.09866 -0.01634 0.02407 0.02186 38 1PX 0.00846 -0.05042 0.13043 0.06396 0.13094 39 1PY 0.04167 -0.25811 0.19381 0.03810 -0.01949 40 1PZ 0.09489 0.23054 0.11472 0.08992 0.08076 41 17 H 1S -0.00327 0.11850 -0.18973 -0.07570 -0.04111 42 18 H 1S 0.09808 0.21711 0.02227 0.04237 0.03339 43 19 C 1S 0.12941 -0.02749 0.01894 -0.03230 -0.00174 44 1PX -0.05399 0.02895 -0.07041 -0.09206 -0.18576 45 1PY -0.02392 -0.02273 0.15633 0.31785 -0.15541 46 1PZ -0.16564 0.08721 0.15036 -0.13935 -0.27721 47 20 H 1S 0.16976 -0.07202 -0.06589 0.07774 0.24188 48 21 H 1S 0.04617 0.02526 -0.11463 -0.24956 -0.00062 49 22 C 1S -0.18112 0.03451 0.03446 0.03661 -0.03479 50 1PX 0.04486 0.05731 0.18825 -0.28455 -0.19731 51 1PY 0.11445 -0.06878 0.03202 0.21435 -0.24110 52 1PZ -0.02802 0.03012 -0.07804 -0.19337 0.01179 53 23 H 1S -0.15512 0.06598 -0.03233 -0.18294 0.13202 54 24 H 1S -0.09179 -0.03375 -0.08432 0.26367 0.09027 55 25 C 1S 0.17458 -0.04198 -0.02945 -0.03219 -0.02051 56 1PX -0.03986 0.10636 0.27210 -0.28361 0.01377 57 1PY 0.02945 -0.03953 -0.02215 0.17166 0.01600 58 1PZ 0.09765 0.00335 -0.11046 -0.11544 0.32535 59 26 H 1S 0.09475 0.04429 0.07734 -0.23895 0.13860 60 27 H 1S 0.13919 -0.08099 -0.21140 0.12361 0.11087 61 28 C 1S -0.14539 0.02041 0.03309 0.05286 -0.01559 62 1PX -0.11122 0.14846 0.22611 -0.19470 0.23060 63 1PY -0.11353 0.00664 -0.13870 0.07560 0.15450 64 1PZ -0.04250 0.04687 0.06811 0.17388 0.17948 65 29 H 1S -0.07014 -0.05432 -0.15636 0.16663 -0.03465 66 30 H 1S -0.15828 0.10726 0.12248 -0.01073 0.21797 16 17 18 19 20 O O O O O Eigenvalues -- -0.54798 -0.53766 -0.52750 -0.50792 -0.49699 1 1 C 1S -0.05219 -0.02865 -0.00749 -0.05368 -0.06233 2 1PX 0.12810 0.07179 0.04300 -0.18483 0.02402 3 1PY -0.11649 -0.07649 -0.01701 -0.03908 -0.09342 4 1PZ 0.09509 -0.17856 0.06655 -0.28898 -0.02705 5 2 C 1S 0.06313 0.09705 0.01440 0.02007 0.00813 6 1PX -0.11695 0.16865 -0.03870 -0.08731 -0.18896 7 1PY 0.01282 0.12904 -0.00101 -0.06932 -0.29039 8 1PZ -0.13684 -0.10530 0.06518 0.02117 -0.01539 9 3 C 1S -0.05997 -0.17230 -0.03686 0.09514 -0.05176 10 1PX 0.11152 0.02827 0.04084 0.15608 0.09066 11 1PY 0.05435 -0.10420 0.03106 -0.03105 0.36953 12 1PZ -0.03792 -0.09131 -0.09501 0.03954 -0.11460 13 4 C 1S -0.08679 0.16089 -0.00031 -0.02489 0.03478 14 1PX -0.11731 -0.13105 -0.01732 -0.13157 -0.09247 15 1PY 0.13573 -0.07622 0.01506 -0.15338 0.02189 16 1PZ 0.00155 -0.14658 -0.00637 -0.08884 -0.02379 17 5 H 1S -0.14343 0.01550 -0.06055 0.20202 -0.05207 18 6 H 1S 0.10977 0.11376 -0.00078 -0.01324 -0.12292 19 7 C 1S -0.07135 -0.06122 -0.01600 -0.02590 0.03581 20 1PX 0.16168 -0.17345 -0.10115 0.06106 0.23246 21 1PY -0.14485 -0.26494 0.05129 0.20127 -0.19847 22 1PZ -0.16071 -0.12803 0.39888 0.06901 -0.00179 23 8 H 1S 0.12065 -0.02568 -0.28214 -0.02705 0.11013 24 9 H 1S -0.15622 -0.25795 0.14455 0.14742 -0.08233 25 10 C 1S 0.06768 0.10164 0.02866 -0.04771 -0.00793 26 1PX 0.31635 -0.06734 -0.11088 0.23086 0.02423 27 1PY 0.03217 -0.06742 0.28592 0.05998 0.21876 28 1PZ -0.14859 -0.11106 0.15815 0.12562 -0.08953 29 11 H 1S 0.25343 0.00088 -0.06825 0.14992 0.00606 30 12 H 1S -0.13045 -0.01790 0.17065 0.01517 -0.04620 31 13 C 1S -0.09868 -0.04945 0.00163 -0.01482 -0.02998 32 1PX 0.00834 -0.06301 -0.15768 0.05624 -0.19301 33 1PY 0.03523 0.26056 -0.11306 -0.20569 -0.15270 34 1PZ -0.20600 -0.13486 -0.30142 -0.04507 0.08670 35 14 H 1S -0.14930 -0.23678 -0.09905 0.10323 0.06171 36 15 H 1S 0.08475 0.01802 0.16846 0.06096 -0.10195 37 16 C 1S 0.11767 0.05747 -0.00419 0.01434 -0.00171 38 1PX -0.07022 0.01871 0.15857 -0.04719 0.18772 39 1PY -0.16513 -0.08234 -0.19202 0.08740 -0.26207 40 1PZ -0.10096 -0.12005 -0.39650 -0.07344 0.18652 41 17 H 1S 0.18906 0.11441 0.21759 -0.02650 0.04299 42 18 H 1S 0.01826 -0.04943 -0.28972 -0.03045 0.09408 43 19 C 1S -0.00323 -0.05659 -0.01045 -0.00379 0.03540 44 1PX -0.24028 0.19456 0.04220 -0.11832 0.08169 45 1PY 0.06033 0.15779 -0.01905 0.32163 0.02309 46 1PZ -0.08427 0.05016 0.02749 0.09170 0.20232 47 20 H 1S 0.13069 -0.14290 -0.03898 -0.03077 -0.14505 48 21 H 1S -0.11529 -0.03396 0.03980 -0.24262 0.05010 49 22 C 1S 0.00427 0.03674 0.00892 0.05296 0.02042 50 1PX -0.07451 -0.01327 0.00197 0.16776 0.21011 51 1PY 0.14566 -0.14519 0.05169 -0.03026 -0.02128 52 1PZ -0.19991 0.15420 0.01084 -0.07457 0.03343 53 23 H 1S -0.16383 0.16710 -0.02366 0.01539 0.03818 54 24 H 1S 0.11261 -0.02647 0.00292 -0.06719 -0.14762 55 25 C 1S 0.02750 -0.07142 0.01476 -0.03077 -0.00395 56 1PX 0.08972 -0.05430 -0.01804 0.25436 -0.08738 57 1PY 0.09647 -0.07586 0.01174 -0.08909 0.02635 58 1PZ -0.09830 0.12821 -0.07990 0.08711 -0.08034 59 26 H 1S -0.00433 0.00761 -0.04846 0.17936 -0.09394 60 27 H 1S -0.06663 0.03866 -0.01281 -0.14687 0.02256 61 28 C 1S 0.00440 0.03162 0.01018 -0.00474 0.01261 62 1PX 0.14327 0.00825 0.01357 0.01168 -0.24026 63 1PY -0.18692 0.27886 -0.06886 0.19423 0.06615 64 1PZ 0.07553 0.16402 -0.02641 0.24060 0.04169 65 29 H 1S -0.15982 0.16190 -0.03877 0.10585 0.17162 66 30 H 1S 0.05957 0.14049 -0.01447 0.14016 -0.10819 21 22 23 24 25 O O O O O Eigenvalues -- -0.47833 -0.47704 -0.46846 -0.46280 -0.44493 1 1 C 1S 0.01391 0.02349 0.02880 0.02269 0.04194 2 1PX 0.07901 0.05788 0.01768 0.21886 -0.09513 3 1PY -0.12451 -0.04557 -0.15596 -0.11611 0.03137 4 1PZ -0.02538 0.03029 -0.12569 0.17124 -0.16873 5 2 C 1S 0.06036 0.05080 -0.02902 -0.00230 -0.00492 6 1PX 0.05977 0.31770 0.06737 -0.03498 -0.13165 7 1PY 0.00102 -0.30258 0.03197 -0.01725 -0.01902 8 1PZ 0.26584 0.08097 -0.07096 0.00517 0.00357 9 3 C 1S -0.03080 0.01969 0.03100 0.00992 -0.01303 10 1PX 0.00436 0.14475 -0.01208 0.26204 0.09710 11 1PY 0.06586 -0.00473 -0.10147 -0.08438 0.05094 12 1PZ 0.24400 -0.07268 -0.03348 0.13179 0.04112 13 4 C 1S 0.00688 0.01660 0.00165 0.00059 -0.05006 14 1PX -0.12801 -0.07451 0.01708 -0.26426 -0.07189 15 1PY 0.10026 0.00858 0.18269 0.08322 -0.11004 16 1PZ 0.08308 -0.05558 0.06940 -0.01146 -0.01724 17 5 H 1S -0.03931 -0.04031 0.04974 -0.21683 0.16845 18 6 H 1S -0.06215 -0.27789 0.00346 0.00300 0.02799 19 7 C 1S 0.01376 0.04648 -0.01112 -0.06728 -0.01532 20 1PX -0.20215 -0.25136 -0.01517 0.05565 0.12384 21 1PY -0.05039 -0.09089 0.09257 0.28709 0.06138 22 1PZ 0.27128 -0.21049 -0.15052 -0.10635 0.02985 23 8 H 1S -0.24684 0.04999 0.08494 0.05970 0.02565 24 9 H 1S 0.03999 -0.14579 0.00154 0.12839 0.06302 25 10 C 1S -0.01189 -0.02513 0.00208 -0.04843 -0.01140 26 1PX 0.13397 0.08057 -0.04343 0.27719 0.02103 27 1PY 0.06556 -0.00786 -0.11558 -0.11349 -0.02317 28 1PZ -0.21848 0.20406 0.15064 0.16477 -0.04457 29 11 H 1S 0.08788 0.05601 -0.02472 0.20208 0.00976 30 12 H 1S -0.18024 0.10674 0.10326 0.01100 -0.04691 31 13 C 1S -0.02376 -0.07517 0.00743 -0.00018 0.02109 32 1PX 0.31773 0.17640 -0.04276 -0.12459 -0.06330 33 1PY -0.07603 -0.28739 0.06169 0.00766 0.04128 34 1PZ -0.19273 0.22172 0.05420 -0.04227 0.04619 35 14 H 1S 0.02796 0.27140 -0.01982 -0.05650 -0.00972 36 15 H 1S 0.20837 -0.10820 -0.05142 -0.00468 -0.04584 37 16 C 1S -0.02285 -0.05792 0.01031 0.06732 -0.01067 38 1PX -0.30990 -0.17757 0.03856 0.13647 0.08474 39 1PY -0.00552 -0.16381 0.04705 0.26267 0.06216 40 1PZ 0.19252 -0.17337 -0.16649 -0.08390 0.02979 41 17 H 1S 0.00342 0.18601 0.03227 -0.12441 -0.05102 42 18 H 1S 0.20335 -0.09349 -0.12501 -0.08276 -0.01484 43 19 C 1S -0.00242 -0.03666 -0.02580 0.03646 0.02399 44 1PX 0.01771 0.10621 -0.14234 0.08967 0.33088 45 1PY -0.05421 -0.01210 -0.13637 -0.00803 -0.10641 46 1PZ 0.12203 -0.07377 0.32457 -0.04869 0.24490 47 20 H 1S -0.08380 -0.01545 -0.15749 0.00775 -0.27995 48 21 H 1S 0.05776 0.04852 0.04352 0.04491 0.23774 49 22 C 1S -0.02661 -0.00333 -0.00983 -0.02929 0.00930 50 1PX -0.00953 -0.12889 0.06724 0.08618 -0.16583 51 1PY -0.11973 0.01132 -0.31729 -0.08061 0.18506 52 1PZ -0.07040 0.07094 -0.31545 0.21420 -0.11967 53 23 H 1S 0.03516 0.02139 0.07021 0.12789 -0.17270 54 24 H 1S 0.00034 0.06925 0.00650 -0.15112 0.17901 55 25 C 1S -0.02832 -0.01078 -0.00198 -0.02170 -0.00258 56 1PX -0.15275 -0.01742 0.04608 -0.27950 -0.16929 57 1PY 0.13715 0.00222 0.44221 -0.04897 0.04742 58 1PZ 0.10043 -0.02716 0.12996 0.00262 -0.02601 59 26 H 1S -0.07383 -0.03088 -0.01126 -0.16227 -0.11913 60 27 H 1S 0.14355 -0.00661 0.08439 0.16343 0.10513 61 28 C 1S -0.02228 0.02355 -0.01609 0.01635 -0.02407 62 1PX -0.07325 0.13193 -0.19726 0.00628 0.37442 63 1PY 0.01929 -0.03957 -0.22144 0.07033 -0.02526 64 1PZ 0.06687 0.02116 0.19970 -0.10852 0.18276 65 29 H 1S 0.04385 -0.07973 -0.00645 0.03740 -0.23031 66 30 H 1S -0.02507 0.08148 -0.12105 -0.01343 0.29039 26 27 28 29 30 O O O O O Eigenvalues -- -0.43571 -0.42642 -0.41588 -0.40973 -0.40589 1 1 C 1S 0.04669 0.02303 0.00520 0.00402 0.00894 2 1PX 0.11008 -0.12833 -0.00231 0.07628 0.03302 3 1PY 0.11094 0.15012 0.04653 -0.01316 -0.01157 4 1PZ 0.06987 0.25382 0.09486 -0.01413 -0.16835 5 2 C 1S -0.02089 0.04502 0.01398 0.00913 0.00218 6 1PX 0.04102 0.03060 -0.00881 0.17811 0.19356 7 1PY 0.00713 0.04875 -0.01669 -0.08135 0.19515 8 1PZ 0.00755 -0.02841 0.06923 0.10547 0.00151 9 3 C 1S 0.01580 -0.01259 0.00108 -0.03194 0.03044 10 1PX -0.05622 -0.02910 0.02679 -0.06635 -0.14575 11 1PY -0.01971 -0.03106 0.01269 0.09237 -0.22061 12 1PZ 0.02056 0.01756 -0.06002 -0.01186 0.03280 13 4 C 1S -0.04449 0.04327 0.01309 0.07281 0.01078 14 1PX 0.04245 -0.01198 -0.00979 0.07700 0.17356 15 1PY 0.10779 -0.28839 -0.05788 0.08821 0.14493 16 1PZ 0.12873 0.07356 -0.00023 0.02019 0.02059 17 5 H 1S -0.05880 -0.02473 -0.04138 -0.03868 0.07895 18 6 H 1S -0.01628 0.05608 -0.02346 -0.14681 0.08061 19 7 C 1S 0.01254 -0.00525 0.02418 -0.01348 0.02623 20 1PX -0.01467 -0.00613 -0.06358 -0.19691 -0.15575 21 1PY -0.04493 -0.18349 0.08612 0.12856 -0.23958 22 1PZ -0.08621 -0.02142 0.23763 -0.08703 0.06093 23 8 H 1S 0.05871 0.00765 -0.18713 -0.03547 -0.10575 24 9 H 1S -0.05893 -0.14465 0.15737 0.02306 -0.16443 25 10 C 1S 0.00775 -0.01056 0.02964 -0.02642 -0.00181 26 1PX -0.08448 0.11709 0.13405 0.23993 0.21248 27 1PY -0.00491 0.25888 -0.20568 -0.07740 0.25610 28 1PZ 0.07352 0.03556 -0.37728 0.09449 -0.11759 29 11 H 1S -0.06228 0.08722 0.12089 0.19697 0.17189 30 12 H 1S 0.07967 0.02391 -0.34582 -0.01439 -0.12132 31 13 C 1S -0.00868 -0.01339 0.02731 0.00588 -0.00209 32 1PX 0.04127 -0.17041 -0.07131 -0.19256 -0.22151 33 1PY -0.01714 -0.22404 0.16939 0.04999 -0.24756 34 1PZ 0.00697 -0.07082 0.39640 -0.13954 0.10189 35 14 H 1S 0.02021 0.05533 0.07621 -0.15140 0.14971 36 15 H 1S 0.00563 0.02904 -0.33941 0.04808 -0.11352 37 16 C 1S -0.00705 -0.00111 0.02984 0.00468 0.03044 38 1PX -0.05449 0.15433 0.10192 0.21566 0.19100 39 1PY -0.04831 0.08024 -0.12368 -0.00921 0.21242 40 1PZ -0.09152 0.09074 -0.21897 0.12798 -0.02954 41 17 H 1S 0.06917 -0.14300 0.15484 -0.08827 -0.16999 42 18 H 1S -0.05118 0.01926 -0.17995 0.04447 -0.08431 43 19 C 1S 0.07692 0.03194 0.00403 -0.01259 -0.00684 44 1PX -0.26769 0.09231 -0.02399 0.13653 -0.13247 45 1PY 0.01363 0.22607 0.09532 -0.17868 -0.17324 46 1PZ 0.27538 0.02907 0.02200 0.05886 0.00887 47 20 H 1S -0.03200 -0.05842 -0.01088 -0.09518 0.06419 48 21 H 1S -0.05361 -0.11511 -0.05998 0.17089 0.03715 49 22 C 1S 0.01063 -0.05916 -0.01000 -0.00346 0.03476 50 1PX 0.23648 -0.17209 -0.02176 -0.21627 0.15874 51 1PY 0.19696 -0.26723 -0.06488 0.16194 0.10281 52 1PZ -0.29778 -0.13920 -0.07407 -0.14091 0.05002 53 23 H 1S -0.26594 0.09016 0.00559 -0.18137 -0.03237 54 24 H 1S -0.06454 0.11357 0.02699 0.22759 -0.10878 55 25 C 1S -0.00320 -0.05614 -0.01277 0.00085 0.04246 56 1PX -0.23289 -0.00336 0.03447 0.26220 -0.07431 57 1PY -0.26129 0.13739 0.00416 -0.13468 -0.01828 58 1PZ 0.26894 0.34043 0.12874 0.08132 -0.18399 59 26 H 1S 0.05439 0.10949 0.07264 0.23651 -0.11491 60 27 H 1S 0.24221 0.14562 0.02940 -0.16076 -0.01289 61 28 C 1S -0.08019 0.00169 -0.00150 -0.02423 -0.00795 62 1PX 0.12494 0.10031 -0.00849 -0.19224 0.01893 63 1PY 0.35180 -0.09488 0.00979 0.13701 0.00098 64 1PZ -0.18942 -0.25866 -0.11037 -0.05718 0.15575 65 29 H 1S 0.07126 -0.12958 0.00252 0.18085 -0.00468 66 30 H 1S 0.06292 -0.05645 -0.04711 -0.12641 0.06937 31 32 33 34 35 O O O V V Eigenvalues -- -0.39602 -0.35393 -0.28276 0.00779 0.07587 1 1 C 1S -0.01868 -0.04531 -0.04702 0.09275 -0.09171 2 1PX -0.14341 -0.19226 -0.35830 0.34938 -0.16339 3 1PY 0.15004 -0.14958 -0.47566 0.43711 -0.12975 4 1PZ -0.03740 -0.00618 0.17190 -0.22001 0.05108 5 2 C 1S 0.00115 0.01123 0.01308 0.00608 -0.01396 6 1PX 0.17758 -0.13983 0.10251 0.10968 0.14836 7 1PY -0.14714 0.14439 -0.11538 -0.15492 -0.14753 8 1PZ 0.09032 0.44820 -0.37259 -0.37920 -0.49484 9 3 C 1S 0.00045 0.02576 0.03683 -0.00958 0.00442 10 1PX -0.18531 -0.22358 -0.01269 -0.03899 -0.19258 11 1PY 0.17154 0.19434 -0.05012 0.06368 0.21271 12 1PZ -0.14832 0.48490 -0.23106 0.22212 0.58689 13 4 C 1S 0.03198 -0.01546 -0.03614 -0.07453 0.05246 14 1PX 0.23412 -0.04538 -0.10421 -0.10852 0.06817 15 1PY -0.10621 -0.04145 0.02974 -0.04702 0.05831 16 1PZ -0.00119 0.34613 0.49980 0.51766 -0.38438 17 5 H 1S 0.12145 0.09832 0.08640 0.02042 -0.01858 18 6 H 1S -0.20069 -0.00688 -0.00130 0.00151 -0.00732 19 7 C 1S 0.00408 0.00083 -0.00039 -0.00488 -0.00354 20 1PX -0.21993 0.04189 -0.02767 -0.00342 -0.01768 21 1PY 0.16884 -0.05238 0.02901 0.01333 0.01446 22 1PZ -0.07212 -0.17542 0.07701 0.01875 -0.01029 23 8 H 1S -0.04667 0.15999 -0.08858 -0.06556 -0.09190 24 9 H 1S 0.06846 -0.11335 0.06395 0.05340 0.06523 25 10 C 1S -0.00881 0.00362 0.00910 0.00910 0.01711 26 1PX 0.14551 -0.00037 -0.00270 -0.00455 -0.01020 27 1PY -0.17337 -0.04791 0.01560 0.00891 0.02685 28 1PZ 0.07431 0.04416 -0.02281 -0.00862 -0.02016 29 11 H 1S 0.13044 0.00734 0.00036 -0.00094 0.00526 30 12 H 1S -0.00695 0.03382 -0.01540 -0.00382 -0.00317 31 13 C 1S 0.00796 0.01221 0.00647 0.00816 0.02053 32 1PX -0.11374 -0.09752 -0.00623 -0.01390 -0.03883 33 1PY 0.15559 0.01452 0.01206 0.00304 0.00141 34 1PZ -0.14562 0.01935 -0.00065 0.00127 -0.00077 35 14 H 1S -0.20487 -0.02486 -0.00685 -0.00239 0.00579 36 15 H 1S 0.06445 -0.04367 0.00228 -0.00383 -0.00229 37 16 C 1S -0.00433 -0.01499 -0.01686 -0.01775 0.00442 38 1PX 0.13956 0.08996 0.01552 0.00824 -0.02967 39 1PY -0.20853 -0.11490 -0.02229 -0.03554 0.03207 40 1PZ 0.16915 -0.16880 0.05784 -0.00331 -0.01516 41 17 H 1S 0.00930 0.12688 -0.03244 0.02519 0.08052 42 18 H 1S 0.10116 -0.17605 0.04631 -0.03887 -0.10372 43 19 C 1S 0.02334 -0.01989 -0.05091 0.07575 -0.03206 44 1PX -0.15390 0.00300 -0.05513 0.08516 0.00000 45 1PY 0.10680 0.00657 -0.11788 0.13429 -0.02329 46 1PZ -0.00499 -0.10660 -0.04932 -0.02549 -0.02971 47 20 H 1S 0.08269 0.07670 0.06250 0.07188 -0.05731 48 21 H 1S -0.13987 -0.01255 0.03661 -0.03815 0.02514 49 22 C 1S 0.02317 -0.03684 -0.06258 -0.01658 0.02757 50 1PX 0.19976 -0.06539 -0.06988 -0.05186 0.05040 51 1PY -0.06895 -0.01757 -0.00302 0.02143 -0.02312 52 1PZ 0.03335 0.10035 0.07981 0.07631 -0.07687 53 23 H 1S 0.07841 0.04226 0.00890 0.02116 -0.00569 54 24 H 1S -0.16183 0.00034 -0.00077 0.02290 -0.01016 55 25 C 1S 0.01721 -0.03003 -0.06969 0.03400 -0.00392 56 1PX -0.18172 -0.01152 -0.04839 0.03230 -0.01404 57 1PY 0.09196 -0.03333 -0.11667 0.10898 -0.04209 58 1PZ -0.07764 0.01203 0.08595 -0.04959 0.00060 59 26 H 1S -0.16519 -0.00814 0.00845 -0.02230 0.01339 60 27 H 1S 0.11395 -0.00739 0.02547 -0.02367 0.01722 61 28 C 1S 0.01556 -0.03723 -0.03456 -0.06734 0.05066 62 1PX 0.18069 -0.01862 0.04373 -0.04353 0.02132 63 1PY -0.11052 0.04266 0.09252 0.02369 -0.02073 64 1PZ 0.03746 0.08700 0.06734 0.13065 -0.10561 65 29 H 1S -0.16808 0.02644 0.02340 0.02395 -0.01821 66 30 H 1S 0.11433 0.03388 0.08077 -0.06510 0.03103 36 37 38 39 40 V V V V V Eigenvalues -- 0.14205 0.14539 0.14955 0.15424 0.15581 1 1 C 1S -0.03833 0.06904 0.04089 -0.06645 0.00159 2 1PX -0.04269 -0.09073 0.03831 -0.04043 -0.04549 3 1PY -0.06652 0.13969 0.00998 -0.01605 -0.04082 4 1PZ 0.00717 0.23709 0.07090 -0.03770 0.04785 5 2 C 1S -0.01820 -0.06801 0.08738 0.00446 0.03689 6 1PX 0.02278 -0.04549 0.24399 0.04383 0.10971 7 1PY 0.04418 0.07412 -0.00311 0.06845 -0.03627 8 1PZ 0.02309 -0.02275 0.04296 -0.00200 0.01347 9 3 C 1S -0.02106 -0.03756 -0.04137 -0.04900 0.04251 10 1PX 0.04994 -0.06403 0.25658 0.02204 0.05236 11 1PY 0.03176 0.15896 -0.07778 0.13511 -0.10217 12 1PZ -0.04682 -0.08735 0.14498 -0.02665 0.09345 13 4 C 1S -0.08669 -0.12230 0.14773 0.07644 0.03466 14 1PX 0.09793 0.05918 0.24343 0.02897 0.06837 15 1PY 0.18276 0.29045 -0.03189 -0.00020 0.02953 16 1PZ 0.10383 -0.03343 0.06490 0.00048 -0.06145 17 5 H 1S 0.01740 0.01354 0.07188 0.00184 -0.00498 18 6 H 1S -0.01110 -0.07095 0.08342 -0.08012 0.09104 19 7 C 1S -0.00620 0.00271 -0.04660 -0.09782 0.05725 20 1PX 0.00915 -0.10725 0.27872 -0.02853 0.16465 21 1PY 0.01548 0.07443 -0.05664 0.23777 -0.20407 22 1PZ -0.00173 -0.07138 0.12312 -0.13259 0.16618 23 8 H 1S 0.00095 -0.00207 -0.02359 -0.02728 0.00524 24 9 H 1S -0.01992 -0.02765 -0.03639 -0.11334 0.04871 25 10 C 1S -0.00879 0.01300 -0.09352 -0.04314 -0.04029 26 1PX 0.01250 -0.01954 0.13823 0.07725 0.04575 27 1PY 0.03851 0.12319 0.02989 0.50495 -0.30824 28 1PZ 0.00553 -0.03944 0.12919 -0.01709 0.10671 29 11 H 1S -0.01020 0.02903 -0.13307 -0.05044 -0.04838 30 12 H 1S -0.00002 -0.00086 -0.00231 -0.00234 -0.00567 31 13 C 1S -0.00550 0.03034 -0.07386 0.06157 -0.07518 32 1PX 0.05082 -0.03239 0.39736 0.30484 0.03983 33 1PY 0.02946 0.06270 0.09251 0.34150 -0.15636 34 1PZ 0.00881 0.00644 0.06005 0.11076 -0.02824 35 14 H 1S 0.01019 0.06031 -0.06455 0.08811 -0.09840 36 15 H 1S -0.00256 0.00052 -0.00951 0.00292 -0.00326 37 16 C 1S 0.02196 0.04854 0.07547 0.10127 -0.01281 38 1PX 0.03152 -0.09024 0.37518 0.17801 0.10821 39 1PY 0.04084 0.16727 -0.09559 0.13662 -0.10469 40 1PZ -0.01435 -0.06728 0.06852 -0.02804 0.05603 41 17 H 1S 0.01745 0.03575 0.06425 0.12634 -0.02404 42 18 H 1S 0.01890 0.01872 0.00098 0.02663 -0.01969 43 19 C 1S -0.14757 0.07960 -0.04508 0.05221 0.02252 44 1PX 0.40723 0.17831 0.08291 -0.15236 -0.08519 45 1PY 0.08620 0.23546 -0.04326 0.02320 0.01559 46 1PZ -0.39653 -0.04347 -0.06989 0.16948 0.12708 47 20 H 1S 0.00369 0.03062 0.02994 0.03344 0.06944 48 21 H 1S 0.00615 0.06894 -0.05870 0.04563 0.05085 49 22 C 1S 0.20302 0.15258 0.02642 -0.04136 0.13067 50 1PX 0.36133 0.14323 0.07026 -0.11220 0.05703 51 1PY 0.04515 0.20678 -0.09777 0.12568 0.38382 52 1PZ -0.34400 0.10406 -0.13171 0.21698 0.34147 53 23 H 1S 0.12483 -0.01215 -0.05681 0.03543 0.05475 54 24 H 1S 0.06755 0.05627 0.01495 -0.01673 0.04353 55 25 C 1S 0.06516 -0.25520 -0.06109 0.03639 -0.12679 56 1PX 0.11147 -0.04150 -0.06862 0.06323 0.11153 57 1PY 0.27794 -0.09764 -0.27194 0.26803 0.43767 58 1PZ -0.12017 0.39464 0.06020 -0.01271 0.26776 59 26 H 1S 0.02257 -0.08204 -0.02871 0.01855 -0.03909 60 27 H 1S 0.12029 -0.05870 0.00825 -0.02786 -0.04724 61 28 C 1S -0.13669 0.05934 0.06334 -0.04699 -0.03616 62 1PX 0.10179 -0.15041 -0.07841 0.07285 0.05055 63 1PY 0.27122 -0.22730 -0.20093 0.17092 0.14978 64 1PZ -0.14106 0.36229 0.16635 -0.14832 -0.06234 65 29 H 1S -0.00510 -0.04167 0.03085 -0.02886 -0.05278 66 30 H 1S -0.01578 -0.02839 0.01233 -0.01946 -0.06059 41 42 43 44 45 V V V V V Eigenvalues -- 0.16830 0.17242 0.17833 0.18252 0.18867 1 1 C 1S -0.10091 -0.03096 0.06211 -0.02956 0.20064 2 1PX -0.10331 -0.05948 0.01731 -0.07756 -0.15408 3 1PY 0.08445 0.02716 0.01071 -0.02419 0.27184 4 1PZ 0.03342 -0.00025 -0.03938 -0.00128 0.44910 5 2 C 1S 0.03217 -0.21771 -0.04823 0.00565 0.05183 6 1PX 0.10772 -0.27382 -0.17840 0.22232 0.02804 7 1PY 0.05580 0.02826 -0.09950 0.06265 -0.04410 8 1PZ 0.00081 -0.09963 -0.04112 0.06694 0.01883 9 3 C 1S -0.23136 0.11779 0.15673 0.29756 0.02189 10 1PX -0.07402 -0.09135 -0.26492 0.04839 -0.02368 11 1PY 0.32751 -0.02394 -0.15917 -0.18863 -0.06464 12 1PZ -0.13890 -0.00003 -0.02409 0.03803 0.03366 13 4 C 1S 0.04770 -0.11887 -0.16167 -0.24060 0.20247 14 1PX 0.05868 -0.07001 -0.26242 0.07557 -0.16658 15 1PY 0.19736 0.16186 -0.06747 0.37220 -0.03502 16 1PZ 0.04587 -0.03357 -0.07443 -0.04154 -0.09856 17 5 H 1S 0.02391 -0.03474 -0.08990 -0.04575 -0.03052 18 6 H 1S -0.04470 0.00513 0.05976 0.06977 0.01925 19 7 C 1S 0.12259 0.13879 0.18941 -0.06725 -0.03978 20 1PX 0.15488 -0.34058 -0.16331 0.16889 0.04696 21 1PY -0.26673 -0.07913 -0.21504 0.08888 0.03434 22 1PZ 0.23703 -0.06627 0.17918 0.00450 -0.02857 23 8 H 1S 0.03323 0.03620 0.13052 -0.04613 -0.02515 24 9 H 1S 0.00181 0.07399 -0.03015 -0.07327 0.00853 25 10 C 1S -0.16042 0.06876 -0.24668 0.02223 0.02385 26 1PX 0.13540 -0.04468 0.18820 0.00660 -0.00598 27 1PY -0.22159 -0.14793 0.12482 0.06256 0.01391 28 1PZ 0.25996 -0.09903 0.37605 -0.01173 -0.04271 29 11 H 1S -0.04060 -0.01793 0.00229 -0.02349 -0.01449 30 12 H 1S -0.06312 0.06964 -0.16439 -0.01202 0.02328 31 13 C 1S 0.00606 -0.24023 0.16731 0.08389 -0.00295 32 1PX -0.00958 0.38808 0.07493 -0.10163 0.00307 33 1PY 0.02764 -0.21665 0.28887 0.02494 -0.01488 34 1PZ 0.01479 -0.10249 0.22331 0.07218 -0.00612 35 14 H 1S 0.01406 -0.05767 -0.09434 -0.07455 -0.00714 36 15 H 1S 0.02183 -0.11396 0.14533 0.06417 -0.00762 37 16 C 1S 0.14582 0.16836 -0.04547 -0.17885 -0.01547 38 1PX -0.10788 0.44923 0.03422 -0.03162 0.01809 39 1PY 0.37108 -0.00111 -0.08245 -0.24937 -0.04136 40 1PZ -0.17842 -0.03170 0.10225 0.17811 0.02787 41 17 H 1S 0.07042 -0.00877 0.04469 -0.00178 -0.00475 42 18 H 1S 0.06912 0.07965 -0.07685 -0.08649 -0.01586 43 19 C 1S 0.10308 0.11253 -0.04681 0.20673 -0.06701 44 1PX -0.01169 0.02676 -0.02830 0.06087 -0.14989 45 1PY 0.16440 0.14495 -0.03382 0.41468 -0.12658 46 1PZ 0.09541 0.03005 -0.11908 0.08584 -0.09129 47 20 H 1S 0.00667 -0.04771 -0.10331 -0.03520 -0.13073 48 21 H 1S 0.05675 0.04984 0.04214 0.17494 0.04816 49 22 C 1S -0.13480 -0.07243 0.05060 -0.13644 -0.00621 50 1PX -0.15866 -0.09487 0.05335 -0.19205 -0.06247 51 1PY -0.12096 -0.05657 0.02892 -0.06189 -0.00651 52 1PZ -0.01365 -0.01020 -0.04687 -0.01465 -0.10277 53 23 H 1S 0.01878 0.02355 0.01210 0.08148 0.06853 54 24 H 1S -0.04922 -0.03652 -0.00805 -0.08834 -0.10717 55 25 C 1S 0.10865 0.05157 -0.02877 0.07418 0.12193 56 1PX -0.03096 -0.02721 0.00095 -0.06229 -0.05483 57 1PY -0.03376 -0.02580 -0.02200 -0.03667 0.08495 58 1PZ -0.17936 -0.08423 0.05125 -0.12573 -0.14314 59 26 H 1S 0.05639 0.03647 -0.01773 0.07878 0.07730 60 27 H 1S -0.01441 -0.01840 0.00298 -0.04694 -0.09262 61 28 C 1S -0.04869 -0.01880 0.02058 -0.02279 -0.23525 62 1PX 0.00028 -0.01342 -0.01898 -0.02239 -0.11191 63 1PY 0.08572 0.03198 -0.03991 0.04704 0.33910 64 1PZ -0.02066 -0.01497 0.02229 -0.03564 0.41320 65 29 H 1S -0.03142 -0.02169 -0.00076 -0.03410 -0.19352 66 30 H 1S 0.02755 0.02766 0.00322 0.05220 -0.03337 46 47 48 49 50 V V V V V Eigenvalues -- 0.19758 0.20397 0.20679 0.21190 0.21422 1 1 C 1S -0.00520 0.04889 -0.00149 0.01546 -0.06186 2 1PX -0.00306 -0.07939 0.02679 0.07228 -0.08308 3 1PY -0.03056 0.02981 0.01974 -0.07396 0.08014 4 1PZ 0.18777 0.08088 0.10839 0.09089 -0.08416 5 2 C 1S -0.16497 0.07244 -0.00423 -0.01104 -0.01332 6 1PX -0.25072 0.08059 0.04784 -0.12081 -0.06598 7 1PY -0.08290 0.01351 0.06897 -0.13164 -0.04368 8 1PZ -0.06002 0.01184 0.00225 0.04287 0.08137 9 3 C 1S -0.17359 0.12987 0.06548 -0.11248 -0.05051 10 1PX 0.31403 -0.19220 -0.02251 0.00798 0.01048 11 1PY -0.10992 -0.00669 0.04794 -0.11098 -0.06647 12 1PZ 0.13431 -0.01549 -0.04407 0.05969 -0.07176 13 4 C 1S 0.13181 -0.12509 -0.02404 -0.05489 0.09858 14 1PX 0.31831 -0.16032 -0.04464 0.15084 -0.06806 15 1PY 0.09524 0.11018 -0.04228 0.00254 0.05654 16 1PZ 0.01633 -0.11830 -0.03932 -0.01844 0.05303 17 5 H 1S 0.14796 -0.05971 0.09765 0.11729 -0.08345 18 6 H 1S 0.09719 -0.03650 -0.03358 0.09557 0.05387 19 7 C 1S 0.04912 0.01387 -0.00035 0.01519 -0.00749 20 1PX -0.28899 0.10249 0.03447 -0.03049 0.02960 21 1PY -0.05293 0.00280 0.03702 -0.26069 -0.21498 22 1PZ 0.03548 -0.01459 0.00706 -0.22581 -0.29940 23 8 H 1S 0.16589 -0.08157 -0.01254 -0.19606 -0.27273 24 9 H 1S 0.03684 -0.02157 -0.03970 0.32610 0.32694 25 10 C 1S -0.05894 0.00176 0.03750 -0.11976 -0.04194 26 1PX -0.12371 0.13510 -0.03949 0.25220 0.15030 27 1PY 0.06135 0.01930 -0.04016 0.04627 0.00224 28 1PZ 0.11979 -0.01053 -0.03607 -0.01995 -0.11394 29 11 H 1S 0.19319 -0.14358 0.00984 -0.16195 -0.11919 30 12 H 1S -0.15001 0.06768 -0.00103 0.19850 0.19455 31 13 C 1S 0.01991 0.05441 -0.03995 0.07454 -0.01475 32 1PX -0.06555 0.03741 0.00737 -0.04943 -0.03581 33 1PY 0.05158 0.05762 -0.10176 0.24211 -0.01589 34 1PZ 0.10091 -0.02715 0.04742 -0.16409 0.09143 35 14 H 1S -0.02276 0.00994 -0.07937 0.23581 -0.04614 36 15 H 1S 0.12574 -0.07337 0.06433 -0.17337 0.10766 37 16 C 1S -0.03691 0.06846 -0.00909 -0.03716 -0.02713 38 1PX -0.10089 -0.00674 0.04020 -0.06552 -0.00800 39 1PY -0.07212 -0.15244 0.12949 -0.13001 0.16846 40 1PZ 0.12829 -0.15926 0.16552 -0.13101 0.28467 41 17 H 1S 0.02963 -0.22607 0.18959 -0.16922 0.28130 42 18 H 1S -0.14874 0.10377 -0.12560 0.12174 -0.24721 43 19 C 1S 0.03646 0.10646 -0.02600 0.05849 -0.12697 44 1PX 0.13192 0.22949 -0.17503 -0.01630 -0.02808 45 1PY 0.02706 -0.11908 0.10844 0.07628 0.05193 46 1PZ 0.22230 0.19069 -0.07388 0.00263 0.01145 47 20 H 1S 0.25003 0.20285 -0.14168 -0.04590 0.08653 48 21 H 1S -0.12619 -0.30241 0.19657 0.04284 0.11021 49 22 C 1S -0.06984 -0.04641 -0.04300 -0.02977 0.00467 50 1PX -0.01309 0.14351 -0.01360 -0.12679 0.12978 51 1PY -0.11327 -0.25305 -0.06034 0.11372 -0.13094 52 1PZ 0.08163 0.20853 0.04470 -0.08271 0.08444 53 23 H 1S -0.09007 -0.29913 -0.04188 0.16395 -0.16102 54 24 H 1S 0.08903 0.30245 0.04799 -0.14536 0.16319 55 25 C 1S 0.07139 0.06830 0.04279 -0.01437 0.01792 56 1PX 0.04685 0.15719 0.37397 0.03393 0.02317 57 1PY 0.01937 -0.01015 -0.10586 -0.01325 -0.01295 58 1PZ -0.09391 -0.07799 -0.03319 -0.01885 0.00841 59 26 H 1S -0.02446 -0.13800 -0.33585 -0.01182 -0.03372 60 27 H 1S 0.02899 0.12556 0.32167 0.04723 0.00698 61 28 C 1S -0.08647 -0.05065 -0.04688 -0.04237 0.03591 62 1PX 0.04396 0.04038 0.33681 0.17384 -0.18376 63 1PY 0.11546 0.10699 -0.01742 -0.03565 0.02698 64 1PZ 0.08567 0.07521 0.14566 0.07303 -0.09203 65 29 H 1S 0.01153 -0.00971 0.29867 0.18148 -0.17646 66 30 H 1S -0.05740 -0.06425 -0.32600 -0.14803 0.16666 51 52 53 54 55 V V V V V Eigenvalues -- 0.21840 0.22376 0.22563 0.22757 0.23053 1 1 C 1S -0.15817 0.17808 0.04574 0.10089 -0.14744 2 1PX -0.15419 0.13447 0.02559 -0.08219 -0.07784 3 1PY 0.16506 -0.14706 -0.03749 0.04671 0.06388 4 1PZ -0.09254 0.06874 0.01395 -0.04056 -0.03182 5 2 C 1S -0.00986 -0.12254 -0.04027 0.04458 0.32481 6 1PX 0.01732 0.08970 0.11794 0.05824 -0.01994 7 1PY -0.13939 0.09183 0.03525 -0.03487 -0.26677 8 1PZ 0.03393 -0.01592 0.06792 0.03382 0.09207 9 3 C 1S -0.04648 0.17379 0.08014 0.04041 -0.21377 10 1PX 0.05646 -0.00511 -0.03988 -0.12052 -0.29404 11 1PY -0.12622 0.07958 0.06339 -0.02030 -0.23143 12 1PZ 0.05956 -0.02965 -0.02538 -0.03883 -0.04512 13 4 C 1S 0.21266 -0.20190 -0.07735 -0.04425 0.01063 14 1PX -0.07033 0.03307 -0.01763 -0.10405 -0.11100 15 1PY 0.15156 -0.17787 -0.03321 -0.01552 0.17283 16 1PZ 0.06360 -0.05681 -0.01990 -0.06585 -0.00657 17 5 H 1S -0.06970 0.01451 -0.00338 -0.18220 0.03472 18 6 H 1S 0.14706 0.05229 0.07107 0.02586 -0.01515 19 7 C 1S -0.07461 0.04208 -0.05336 -0.04278 -0.22178 20 1PX -0.03245 -0.00126 0.17048 0.06983 0.07196 21 1PY 0.02320 -0.01223 -0.17780 -0.01249 0.03010 22 1PZ 0.11558 0.11220 -0.28830 -0.00556 0.05111 23 8 H 1S 0.16597 0.06057 -0.28431 -0.01172 0.15009 24 9 H 1S -0.02104 -0.07448 0.28247 0.03038 0.09252 25 10 C 1S -0.06147 -0.08456 -0.06464 -0.03445 0.01292 26 1PX -0.12358 0.00001 -0.41073 -0.12791 -0.13736 27 1PY 0.01075 -0.08837 0.07146 -0.01250 0.03070 28 1PZ 0.07032 0.01553 0.19908 0.03315 -0.02652 29 11 H 1S 0.15969 0.05314 0.42163 0.13474 0.10412 30 12 H 1S -0.07132 0.05653 -0.28696 -0.04721 -0.03429 31 13 C 1S -0.01980 -0.05581 -0.09128 -0.06120 -0.06912 32 1PX -0.01889 -0.05730 0.05616 0.02642 0.09208 33 1PY 0.16642 0.15649 0.01094 0.03842 -0.00300 34 1PZ -0.27237 -0.34173 0.09034 -0.11179 -0.08284 35 14 H 1S 0.29062 0.34525 -0.00263 0.11848 0.06943 36 15 H 1S -0.22038 -0.23849 0.12728 -0.06126 -0.05262 37 16 C 1S -0.10584 -0.17753 -0.06037 -0.01280 0.19878 38 1PX 0.03566 0.07709 0.11223 0.06759 0.02347 39 1PY -0.10356 0.14327 0.00617 0.08037 0.04555 40 1PZ -0.08966 0.20968 -0.15034 0.11016 0.14393 41 17 H 1S -0.07120 0.34763 0.00474 0.14560 -0.02522 42 18 H 1S 0.16667 -0.03988 0.20859 -0.06559 -0.24247 43 19 C 1S -0.08484 -0.04282 0.06391 -0.13179 -0.02547 44 1PX -0.17200 0.02835 -0.00983 0.18507 0.09677 45 1PY 0.11758 0.03160 -0.01169 -0.09523 0.02312 46 1PZ -0.10438 0.02728 -0.04726 0.27693 0.02502 47 20 H 1S -0.10983 0.06446 -0.08371 0.38166 0.08174 48 21 H 1S 0.26244 -0.00862 -0.03904 -0.13064 -0.00603 49 22 C 1S -0.02067 0.04282 0.02229 -0.13008 0.07825 50 1PX 0.10190 0.07309 0.02953 -0.12940 -0.01818 51 1PY -0.08251 -0.13150 -0.04980 0.24559 -0.05679 52 1PZ 0.08825 0.07051 0.05224 -0.19676 -0.03157 53 23 H 1S -0.10569 -0.16531 -0.07763 0.36094 -0.07120 54 24 H 1S 0.14769 0.07521 0.03748 -0.13089 -0.06581 55 25 C 1S -0.02742 0.05188 0.00472 -0.11791 0.11115 56 1PX 0.18980 -0.18350 -0.05675 0.21331 -0.18833 57 1PY -0.06548 0.07955 0.03496 -0.10923 0.03447 58 1PZ 0.00020 -0.01715 -0.00670 -0.06794 0.08210 59 26 H 1S -0.14842 0.12810 0.04437 -0.06522 0.03404 60 27 H 1S 0.18296 -0.18172 -0.04957 0.28269 -0.24832 61 28 C 1S 0.05880 -0.05568 -0.01908 -0.05162 0.07443 62 1PX -0.14025 0.05669 0.05104 -0.10104 0.23107 63 1PY -0.00365 0.04722 0.00159 -0.04596 -0.03748 64 1PZ -0.09044 0.06698 0.02165 0.02949 -0.00542 65 29 H 1S -0.14233 0.05156 0.04755 -0.01014 0.13062 66 30 H 1S 0.11836 -0.05274 -0.04021 0.11719 -0.21071 56 57 58 59 60 V V V V V Eigenvalues -- 0.23202 0.23451 0.23703 0.23982 0.24053 1 1 C 1S 0.07671 0.28750 -0.10023 -0.01314 -0.13283 2 1PX 0.00914 0.17067 -0.02712 -0.15073 0.09846 3 1PY -0.07490 -0.20526 0.08263 0.13614 -0.01733 4 1PZ -0.03449 0.08181 0.02653 0.00672 -0.00284 5 2 C 1S -0.00595 0.26908 -0.06217 -0.10047 0.08182 6 1PX 0.01859 -0.05204 0.01962 0.07437 -0.02405 7 1PY 0.06897 -0.15323 0.01962 -0.09701 0.14264 8 1PZ -0.00448 0.00741 0.00672 0.05256 -0.03942 9 3 C 1S -0.00298 -0.22748 0.04491 -0.00030 0.06071 10 1PX 0.03730 -0.19655 0.03595 0.01487 0.00685 11 1PY 0.06205 -0.11519 0.02886 0.01757 -0.01585 12 1PZ -0.03770 0.01897 -0.01535 -0.02340 -0.00682 13 4 C 1S -0.06748 -0.26796 0.08158 0.08875 -0.00122 14 1PX 0.11227 0.25687 -0.07198 -0.05243 -0.04818 15 1PY 0.02294 -0.17445 0.05291 0.11252 0.02064 16 1PZ 0.04719 -0.04412 -0.00558 0.01016 -0.00100 17 5 H 1S -0.04974 -0.03361 0.05276 -0.10606 0.17188 18 6 H 1S -0.04788 -0.11099 0.03983 0.18434 -0.18439 19 7 C 1S -0.00727 -0.19104 0.05022 -0.05257 -0.07380 20 1PX 0.01961 0.00514 0.00916 -0.03330 -0.01153 21 1PY -0.04359 0.00365 0.00976 0.02224 -0.05862 22 1PZ -0.00948 0.05517 -0.01290 0.04495 -0.01605 23 8 H 1S -0.01290 0.16062 -0.04530 0.07496 0.04074 24 9 H 1S 0.03898 0.09811 -0.03512 -0.00195 0.10007 25 10 C 1S -0.00702 0.03205 -0.00181 -0.03459 0.15349 26 1PX -0.04936 -0.03610 -0.00122 0.02483 0.02538 27 1PY -0.02228 0.03826 -0.01544 -0.01596 -0.01284 28 1PZ 0.04925 -0.04305 0.01416 -0.09179 0.09308 29 11 H 1S 0.04346 0.00634 0.00201 -0.00379 -0.11896 30 12 H 1S -0.04419 -0.00569 -0.00628 0.10080 -0.16341 31 13 C 1S -0.10945 0.01621 -0.03654 -0.10263 -0.13886 32 1PX 0.01742 0.05574 -0.00674 -0.04171 -0.04053 33 1PY 0.10009 -0.06855 0.03224 0.03685 0.05877 34 1PZ -0.11828 0.03724 -0.02590 0.05817 -0.04284 35 14 H 1S 0.19726 -0.08268 0.05817 0.06619 0.15537 36 15 H 1S -0.01445 -0.00724 0.01089 0.12567 0.07646 37 16 C 1S 0.24324 0.05812 0.05466 0.01823 0.05196 38 1PX -0.07882 0.02727 -0.02262 -0.00144 0.01683 39 1PY -0.04891 0.08068 -0.02953 0.01890 -0.04208 40 1PZ 0.19498 -0.04973 0.06156 0.04341 0.08067 41 17 H 1S -0.07270 -0.01888 -0.01735 0.04458 -0.01686 42 18 H 1S -0.33516 0.01040 -0.09519 -0.06113 -0.10496 43 19 C 1S 0.37756 0.06216 0.09670 0.17439 0.04403 44 1PX 0.01576 -0.10189 -0.08174 -0.00135 -0.02687 45 1PY -0.13256 0.17729 -0.08301 -0.11325 -0.02454 46 1PZ -0.16079 -0.02561 -0.00951 -0.07925 -0.01308 47 20 H 1S -0.34931 -0.10076 -0.12383 -0.15908 -0.05419 48 21 H 1S -0.30655 0.12854 -0.08545 -0.17204 -0.02614 49 22 C 1S 0.06206 -0.15638 -0.48018 0.11646 -0.06727 50 1PX -0.12747 0.10992 0.29223 -0.01872 0.05694 51 1PY 0.02730 -0.01646 0.15921 0.00180 0.04799 52 1PZ 0.01504 0.10151 -0.02295 0.13125 0.04913 53 23 H 1S -0.00529 0.03259 0.40685 -0.12825 0.04086 54 24 H 1S -0.12242 0.21792 0.50139 -0.04747 0.08523 55 25 C 1S 0.13102 -0.08539 0.10570 -0.32436 -0.33548 56 1PX 0.18403 0.05892 -0.14980 -0.04144 -0.05034 57 1PY -0.02294 0.01384 -0.04139 0.12669 -0.03200 58 1PZ 0.11404 -0.12013 0.02567 -0.19381 -0.21265 59 26 H 1S -0.25946 0.07166 -0.00629 0.35311 0.35225 60 27 H 1S 0.00549 0.13720 -0.19035 0.22344 0.26824 61 28 C 1S 0.00290 -0.18236 -0.07625 -0.27740 0.34445 62 1PX -0.15175 -0.18224 0.07933 0.08560 0.00425 63 1PY 0.08297 0.01882 -0.09539 -0.23718 0.11613 64 1PZ -0.05644 0.02685 -0.01690 -0.01521 0.09059 65 29 H 1S -0.14389 -0.01110 0.15466 0.35068 -0.29056 66 30 H 1S 0.12050 0.23832 0.02729 0.17236 -0.29774 61 62 63 64 65 V V V V V Eigenvalues -- 0.24104 0.24167 0.24450 0.24584 0.25044 1 1 C 1S 0.08684 -0.02788 -0.00160 0.05197 -0.35509 2 1PX -0.09112 0.03250 -0.09957 -0.02794 0.32162 3 1PY 0.04333 -0.05091 0.07303 0.00920 0.02937 4 1PZ -0.02736 -0.02329 -0.04705 -0.02500 0.29839 5 2 C 1S 0.02777 -0.09664 0.07574 0.14244 0.04088 6 1PX 0.02839 0.16118 0.03012 -0.08404 0.04668 7 1PY 0.18033 -0.13112 0.32767 0.21807 0.07035 8 1PZ -0.05428 0.06925 -0.09686 -0.11662 -0.01336 9 3 C 1S 0.08842 0.02643 0.13083 0.03834 0.11612 10 1PX 0.07087 -0.06115 0.14713 0.04386 -0.08323 11 1PY 0.03430 0.02817 0.03834 -0.02003 -0.01592 12 1PZ 0.02601 -0.00465 0.01319 0.04317 -0.02877 13 4 C 1S 0.03507 -0.05735 0.08718 0.01667 -0.01826 14 1PX -0.01325 -0.01256 -0.03072 0.01348 -0.20230 15 1PY -0.02556 0.02163 0.04962 -0.03291 0.03822 16 1PZ -0.00430 -0.00651 0.01975 -0.00221 -0.07418 17 5 H 1S -0.15127 0.04123 -0.09692 -0.07275 0.60685 18 6 H 1S -0.16936 0.24147 -0.31704 -0.31890 -0.07915 19 7 C 1S -0.23316 -0.28839 -0.27510 0.09590 -0.06946 20 1PX -0.10225 -0.10438 -0.08327 0.06122 0.01446 21 1PY -0.09997 -0.04459 -0.23118 -0.04192 -0.03698 22 1PZ 0.00341 0.13827 0.06612 0.09876 0.02678 23 8 H 1S 0.19150 0.30816 0.24810 -0.03101 0.05027 24 9 H 1S 0.23110 0.15641 0.30321 -0.07731 0.05142 25 10 C 1S 0.33621 -0.11118 -0.15821 -0.36901 -0.02991 26 1PX 0.11217 0.04480 -0.03096 -0.07697 -0.01893 27 1PY -0.00103 0.00550 0.09460 -0.10318 0.00031 28 1PZ 0.11879 -0.23523 -0.02842 -0.19899 -0.01671 29 11 H 1S -0.30563 0.02144 0.12326 0.27186 0.03000 30 12 H 1S -0.28432 0.25136 0.09806 0.36906 0.02322 31 13 C 1S -0.27071 -0.13241 0.34229 -0.25381 -0.02216 32 1PX -0.12865 -0.08899 0.09927 -0.03993 0.00273 33 1PY 0.07678 0.02344 -0.08107 0.18318 0.02020 34 1PZ 0.03832 0.19595 -0.07097 0.13663 0.00011 35 14 H 1S 0.22888 0.01380 -0.24475 0.19484 0.02236 36 15 H 1S 0.24908 0.25084 -0.31483 0.29240 0.01327 37 16 C 1S -0.03062 -0.19208 -0.08550 0.10375 -0.01612 38 1PX 0.05723 0.09402 -0.06224 0.03595 0.03193 39 1PY -0.05607 0.10721 -0.03352 -0.14926 -0.02084 40 1PZ -0.04247 -0.11830 0.04871 -0.03351 0.01746 41 17 H 1S -0.04121 0.17626 0.05535 -0.18126 0.01198 42 18 H 1S 0.06985 0.23851 -0.00019 -0.05130 0.00338 43 19 C 1S -0.11264 0.13832 0.05030 -0.11055 -0.04541 44 1PX 0.00011 0.04784 0.00131 -0.02929 0.02864 45 1PY 0.03362 -0.08115 -0.06685 0.06772 -0.03519 46 1PZ 0.03321 -0.01281 -0.02024 0.02220 0.02989 47 20 H 1S 0.09538 -0.07646 -0.04366 0.07038 0.04652 48 21 H 1S 0.09335 -0.18172 -0.07945 0.14222 -0.00705 49 22 C 1S 0.03010 -0.06140 -0.00495 0.00013 0.05635 50 1PX -0.00572 -0.01756 0.00580 0.02112 -0.03957 51 1PY -0.03009 0.04092 0.01635 -0.01955 0.00783 52 1PZ -0.03070 -0.03387 0.00766 -0.00655 -0.00851 53 23 H 1S -0.02389 0.08371 0.01079 -0.01364 -0.01997 54 24 H 1S -0.02696 0.01491 0.00983 0.01341 -0.07183 55 25 C 1S 0.13779 0.08240 -0.02102 0.00223 0.01564 56 1PX -0.00610 0.03356 -0.01875 -0.02002 0.06544 57 1PY 0.01780 -0.05736 0.01090 0.00089 0.02835 58 1PZ 0.08224 0.06137 -0.00818 -0.00787 0.02852 59 26 H 1S -0.12458 -0.11971 0.02965 0.01648 -0.06018 60 27 H 1S -0.12725 -0.04018 0.00011 -0.01159 0.01691 61 28 C 1S -0.16313 0.18363 -0.02051 -0.01038 -0.18368 62 1PX 0.03574 -0.00769 0.05299 0.01826 -0.17709 63 1PY -0.07164 0.11329 -0.04120 -0.00528 -0.07715 64 1PZ -0.02444 0.01994 0.00329 0.01518 -0.13647 65 29 H 1S 0.16932 -0.17980 0.06644 0.02074 0.04355 66 30 H 1S 0.11400 -0.14972 -0.01094 -0.00638 0.29842 66 V Eigenvalues -- 0.25265 1 1 C 1S 0.05545 2 1PX 0.06799 3 1PY -0.04510 4 1PZ 0.00675 5 2 C 1S -0.29557 6 1PX 0.25422 7 1PY -0.02404 8 1PZ 0.07921 9 3 C 1S 0.12128 10 1PX 0.00888 11 1PY 0.31968 12 1PZ -0.09229 13 4 C 1S -0.06067 14 1PX -0.04422 15 1PY -0.15384 16 1PZ -0.01830 17 5 H 1S 0.00633 18 6 H 1S 0.31799 19 7 C 1S -0.17207 20 1PX -0.06894 21 1PY -0.06111 22 1PZ 0.02410 23 8 H 1S 0.13972 24 9 H 1S 0.12999 25 10 C 1S -0.03506 26 1PX -0.02388 27 1PY 0.05761 28 1PZ -0.04090 29 11 H 1S 0.03640 30 12 H 1S 0.04134 31 13 C 1S 0.03004 32 1PX 0.09844 33 1PY -0.00478 34 1PZ 0.01325 35 14 H 1S -0.04143 36 15 H 1S -0.03187 37 16 C 1S 0.36796 38 1PX -0.13857 39 1PY -0.12032 40 1PZ 0.01307 41 17 H 1S -0.33356 42 18 H 1S -0.26648 43 19 C 1S -0.19994 44 1PX -0.04339 45 1PY 0.08540 46 1PZ 0.04197 47 20 H 1S 0.12380 48 21 H 1S 0.22207 49 22 C 1S 0.00231 50 1PX 0.03253 51 1PY -0.02130 52 1PZ -0.01874 53 23 H 1S -0.01234 54 24 H 1S 0.01283 55 25 C 1S -0.02233 56 1PX -0.02298 57 1PY -0.00555 58 1PZ -0.02446 59 26 H 1S 0.04667 60 27 H 1S 0.00961 61 28 C 1S 0.02279 62 1PX -0.01359 63 1PY 0.02163 64 1PZ 0.02536 65 29 H 1S -0.03263 66 30 H 1S -0.02423 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12144 2 1PX -0.01510 1.05358 3 1PY 0.06108 0.03775 1.05368 4 1PZ -0.05667 0.04770 -0.00594 0.98548 5 2 C 1S -0.01308 -0.01969 -0.01158 0.01131 1.11410 6 1PX 0.00401 -0.02675 -0.05445 0.02322 -0.01632 7 1PY 0.00528 0.05879 0.08013 -0.04549 0.05706 8 1PZ 0.00917 0.12383 0.19654 -0.10285 -0.02299 9 3 C 1S -0.01142 -0.03210 -0.00146 0.00173 0.32822 10 1PX 0.01183 0.02798 -0.01024 -0.00073 0.28484 11 1PY -0.00205 0.00895 -0.00404 0.00536 0.41117 12 1PZ 0.01118 0.02358 -0.00328 -0.00750 -0.04398 13 4 C 1S 0.31010 0.36132 -0.34031 -0.07333 -0.02060 14 1PX -0.24346 -0.00868 0.48273 -0.06548 -0.01907 15 1PY 0.42480 0.47481 -0.25961 -0.11571 -0.00169 16 1PZ -0.06617 -0.43403 -0.53538 0.46214 -0.00192 17 5 H 1S 0.57035 -0.62459 0.06991 -0.49626 0.00262 18 6 H 1S 0.00829 0.01844 0.01272 -0.00486 0.56755 19 7 C 1S 0.00248 0.00327 0.00303 -0.00233 0.23336 20 1PX -0.00404 -0.00099 0.00244 0.00059 -0.47354 21 1PY -0.00190 -0.00848 -0.01059 0.00578 -0.04958 22 1PZ -0.00226 -0.01297 -0.01897 0.01048 -0.11133 23 8 H 1S 0.00108 0.01870 0.03037 -0.01568 -0.00025 24 9 H 1S -0.00225 -0.01772 -0.02533 0.01395 -0.00562 25 10 C 1S -0.00147 -0.00428 -0.00323 0.00245 0.00068 26 1PX 0.00099 0.00247 0.00152 -0.00134 0.00986 27 1PY 0.00081 -0.00088 -0.00494 0.00152 0.00156 28 1PZ 0.00120 0.00373 0.00341 -0.00220 -0.00421 29 11 H 1S 0.00046 0.00081 0.00097 -0.00076 0.03628 30 12 H 1S 0.00010 0.00151 0.00234 -0.00124 -0.00131 31 13 C 1S -0.00302 -0.00643 -0.00074 0.00224 -0.02165 32 1PX 0.00610 0.01225 0.00020 -0.00426 0.00986 33 1PY -0.00159 -0.00337 -0.00242 0.00253 -0.01552 34 1PZ 0.00071 -0.00041 -0.00239 0.00059 -0.00465 35 14 H 1S 0.00445 0.00651 -0.00184 -0.00227 0.00897 36 15 H 1S -0.00041 0.00071 0.00255 -0.00121 0.00063 37 16 C 1S 0.02049 0.03398 -0.00352 -0.01258 -0.00403 38 1PX -0.01347 -0.02002 0.00030 0.01102 -0.00093 39 1PY 0.03218 0.05399 0.00007 -0.02381 -0.01359 40 1PZ -0.01826 -0.02070 0.01328 0.00337 0.00262 41 17 H 1S 0.00418 0.00282 -0.00697 0.00074 0.02910 42 18 H 1S -0.00125 0.00126 0.00473 -0.00181 0.01444 43 19 C 1S -0.01411 -0.00695 -0.00310 0.01609 0.02071 44 1PX -0.00292 -0.00621 0.01317 0.00692 0.02519 45 1PY -0.01732 -0.05670 -0.03420 0.03074 0.03014 46 1PZ 0.01785 0.02801 0.03182 -0.02283 0.00144 47 20 H 1S -0.01374 -0.04433 -0.04994 0.03191 -0.00564 48 21 H 1S 0.04257 0.04018 -0.02084 -0.02216 0.00454 49 22 C 1S -0.01790 0.02869 0.03469 -0.03513 -0.00161 50 1PX 0.00086 0.04208 0.06526 -0.04676 -0.00196 51 1PY -0.01223 -0.00802 -0.02369 -0.01711 -0.00032 52 1PZ -0.01424 -0.04155 -0.07131 0.01788 0.00250 53 23 H 1S 0.00701 -0.01771 -0.02038 0.01186 0.00268 54 24 H 1S 0.00109 -0.01185 -0.01584 0.01077 0.00101 55 25 C 1S -0.00008 0.00772 0.01344 0.00416 -0.00218 56 1PX -0.00293 -0.00150 -0.00900 0.00067 0.00038 57 1PY -0.00248 -0.01272 -0.01072 0.00141 0.00054 58 1PZ 0.00127 0.01969 0.03486 -0.01891 0.00269 59 26 H 1S 0.01469 0.00521 0.02229 0.00805 0.00133 60 27 H 1S 0.02712 0.01025 0.02339 0.02538 -0.00025 61 28 C 1S 0.23348 -0.01974 0.18730 0.37651 -0.00472 62 1PX 0.10508 0.11625 0.12031 0.09937 -0.00517 63 1PY -0.10723 0.04737 0.04870 -0.17450 -0.00300 64 1PZ -0.47745 -0.00312 -0.40132 -0.55250 -0.00254 65 29 H 1S -0.00856 -0.01761 -0.02168 0.00898 0.00034 66 30 H 1S 0.00692 0.01082 0.01338 -0.01904 0.00397 6 7 8 9 10 6 1PX 0.98703 7 1PY -0.02931 1.04004 8 1PZ -0.00389 -0.02129 1.04470 9 3 C 1S -0.26941 -0.43318 0.05442 1.09153 10 1PX -0.03292 -0.40218 -0.13752 -0.00531 0.95176 11 1PY -0.39100 -0.29888 0.28768 -0.01356 0.00307 12 1PZ -0.16088 0.28515 0.78837 0.00606 -0.02118 13 4 C 1S 0.01552 0.00460 0.00077 0.28884 -0.46253 14 1PX 0.00599 0.01042 -0.00375 0.43961 -0.54882 15 1PY -0.01218 -0.01509 -0.02254 -0.01512 0.01802 16 1PZ 0.00666 0.02956 0.00313 0.18005 -0.31463 17 5 H 1S -0.00250 0.00223 -0.00099 0.04727 -0.06703 18 6 H 1S -0.30758 0.66622 -0.31739 -0.01331 -0.02156 19 7 C 1S 0.41513 0.00077 0.12258 -0.00379 -0.00561 20 1PX -0.64971 -0.03224 -0.22287 0.01617 0.00356 21 1PY -0.07258 0.09089 0.00235 0.00984 0.00159 22 1PZ -0.19203 0.01091 0.09266 0.00350 0.02059 23 8 H 1S 0.01098 -0.01098 -0.03689 0.01660 -0.01604 24 9 H 1S -0.00935 0.01482 0.02575 0.03095 0.03926 25 10 C 1S -0.00400 0.00772 -0.00125 -0.02233 -0.01107 26 1PX 0.01733 0.00764 -0.00314 0.01201 0.00499 27 1PY -0.01164 0.00981 -0.01377 0.00012 0.00299 28 1PZ 0.00984 -0.00610 -0.00480 0.01608 0.00828 29 11 H 1S 0.05208 0.00268 0.02177 0.00762 0.00564 30 12 H 1S -0.00035 -0.00434 -0.00793 0.00088 -0.00037 31 13 C 1S -0.01298 0.01641 0.00747 -0.00421 -0.00023 32 1PX -0.00904 -0.02336 -0.02206 0.00936 -0.00040 33 1PY -0.01806 -0.00158 -0.00650 -0.00822 0.01155 34 1PZ -0.00832 0.00213 -0.00322 0.00973 0.00074 35 14 H 1S 0.00596 -0.00375 -0.00314 0.03896 0.02151 36 15 H 1S 0.00232 -0.00618 -0.00786 -0.00244 -0.00200 37 16 C 1S 0.00132 0.01445 -0.00899 0.23885 0.16392 38 1PX 0.00210 -0.01270 0.01662 -0.16861 -0.00507 39 1PY 0.02344 0.02292 -0.02582 0.41635 0.24520 40 1PZ 0.01351 -0.03305 -0.05212 -0.20316 -0.13185 41 17 H 1S -0.04251 -0.01050 0.07089 -0.00126 -0.00260 42 18 H 1S 0.01698 -0.04697 -0.09063 0.00091 -0.01219 43 19 C 1S -0.02433 -0.00817 0.02916 -0.01443 0.01816 44 1PX -0.02737 -0.00687 0.04493 -0.02883 0.03446 45 1PY -0.04025 -0.00480 0.06193 -0.01098 0.02686 46 1PZ 0.00673 -0.00986 -0.02256 -0.00602 0.00653 47 20 H 1S 0.00182 0.00971 0.00506 0.03562 -0.05216 48 21 H 1S 0.00039 -0.01081 -0.01236 -0.01559 0.01923 49 22 C 1S -0.00170 0.00171 0.00736 0.00372 -0.00173 50 1PX 0.00159 -0.00273 -0.00408 0.00649 -0.00517 51 1PY -0.00063 0.00008 0.00054 -0.00012 0.00100 52 1PZ -0.00255 0.00218 0.00474 -0.00854 0.00680 53 23 H 1S -0.00364 0.00069 0.00642 -0.00136 0.00154 54 24 H 1S -0.00215 0.00186 0.00643 -0.00006 -0.00130 55 25 C 1S -0.00366 0.00885 0.01738 -0.00169 0.00082 56 1PX -0.00265 0.00380 0.00956 -0.00262 0.00109 57 1PY -0.01185 0.01596 0.03887 -0.00243 0.00350 58 1PZ 0.00619 -0.01425 -0.02750 -0.00358 0.00517 59 26 H 1S 0.00129 -0.00409 -0.00697 0.00051 -0.00103 60 27 H 1S 0.00214 -0.00359 -0.00707 0.00284 -0.00365 61 28 C 1S 0.00545 -0.00966 -0.00920 -0.00843 0.01410 62 1PX 0.00723 -0.01420 -0.01984 -0.00514 0.00663 63 1PY 0.00423 -0.00384 -0.00833 -0.00193 -0.00092 64 1PZ -0.00145 0.01035 0.01250 0.00692 -0.01867 65 29 H 1S -0.00118 0.00340 0.00390 0.00344 -0.00657 66 30 H 1S -0.00187 -0.00636 -0.01353 0.00540 -0.00624 11 12 13 14 15 11 1PY 0.96107 12 1PZ 0.00923 0.98250 13 4 C 1S -0.01095 -0.16409 1.10250 14 1PX -0.01834 -0.24201 0.02665 0.95193 15 1PY 0.10153 0.00805 -0.00829 -0.02423 0.95323 16 1PZ 0.03823 0.21508 -0.03813 -0.01116 0.04141 17 5 H 1S 0.00133 -0.00653 -0.01742 -0.00244 -0.02056 18 6 H 1S -0.00745 -0.00214 -0.01516 -0.01779 0.00518 19 7 C 1S -0.00260 0.00189 0.02754 0.03461 0.00126 20 1PX 0.02976 0.01571 -0.05076 -0.06294 0.00074 21 1PY 0.00172 -0.02947 -0.00676 -0.00588 0.00226 22 1PZ -0.01250 -0.05409 -0.00959 -0.01137 0.00082 23 8 H 1S 0.04916 0.09327 -0.00391 -0.00446 -0.00199 24 9 H 1S 0.00944 -0.07598 -0.00457 -0.00498 0.00367 25 10 C 1S -0.00334 -0.01710 0.00399 0.00631 -0.00004 26 1PX -0.00089 0.00643 -0.00045 -0.00117 -0.00029 27 1PY -0.03200 -0.00882 -0.00068 -0.00142 -0.00043 28 1PZ 0.00658 0.01389 -0.00244 -0.00404 0.00005 29 11 H 1S -0.00085 0.00615 0.00593 0.00704 -0.00042 30 12 H 1S 0.00432 0.00864 -0.00066 -0.00075 -0.00004 31 13 C 1S -0.00066 -0.00210 0.01964 0.02316 -0.00246 32 1PX -0.01269 0.00667 -0.03852 -0.04621 0.00322 33 1PY 0.00887 -0.01101 0.00312 0.00261 0.00177 34 1PZ -0.01143 -0.00124 -0.00216 -0.00190 -0.00104 35 14 H 1S -0.04935 0.01542 -0.00754 -0.00985 -0.00048 36 15 H 1S 0.00686 0.00505 0.00121 0.00160 -0.00011 37 16 C 1S -0.35467 0.15932 -0.01880 -0.01989 0.00490 38 1PX 0.22304 -0.11260 0.01656 0.01603 0.01019 39 1PY -0.47399 0.27081 -0.01333 -0.02895 -0.00257 40 1PZ 0.28919 0.01073 0.01567 0.01964 0.00196 41 17 H 1S -0.00850 -0.02872 -0.01291 -0.01551 0.00007 42 18 H 1S 0.01073 0.03664 0.00656 0.00999 -0.00036 43 19 C 1S 0.00721 0.00885 0.23590 -0.19436 -0.35572 44 1PX -0.00294 0.01368 0.29834 -0.11836 -0.39709 45 1PY 0.00165 0.00993 0.39776 -0.28003 -0.45416 46 1PZ -0.00349 -0.00525 -0.01533 -0.01306 0.00603 47 20 H 1S 0.00129 0.00415 -0.00185 0.00316 0.01214 48 21 H 1S 0.00086 0.00420 -0.00101 -0.00355 -0.00131 49 22 C 1S -0.00227 -0.01493 -0.00150 0.00294 -0.00658 50 1PX -0.00199 -0.01747 -0.00465 -0.00736 -0.00136 51 1PY 0.00139 0.00060 -0.00244 -0.00865 0.00386 52 1PZ 0.00293 0.01995 0.00653 0.00103 -0.00204 53 23 H 1S 0.00036 0.00387 0.02632 -0.01578 -0.02456 54 24 H 1S 0.00008 0.00274 0.01638 -0.00286 -0.01827 55 25 C 1S -0.00133 -0.00488 -0.01703 0.03122 0.01706 56 1PX -0.00016 0.00212 0.00666 0.00642 -0.00275 57 1PY -0.00074 0.00247 0.01439 0.02799 -0.01299 58 1PZ 0.00139 0.00306 0.01080 -0.03628 -0.02451 59 26 H 1S 0.00045 0.00417 0.00334 -0.00722 -0.00371 60 27 H 1S -0.00026 -0.00004 0.00642 -0.01241 -0.00358 61 28 C 1S -0.00653 -0.02010 -0.00523 -0.00347 -0.00979 62 1PX -0.00240 -0.00482 -0.01517 -0.00789 -0.01669 63 1PY 0.00132 0.00858 0.00011 -0.00572 0.00390 64 1PZ 0.00540 0.02124 0.00815 0.00553 0.02658 65 29 H 1S 0.00331 0.00781 0.04084 -0.02172 0.04736 66 30 H 1S 0.00635 0.00707 -0.01110 -0.01349 -0.01418 16 17 18 19 20 16 1PZ 1.00513 17 5 H 1S 0.01075 0.86143 18 6 H 1S -0.00587 0.00101 0.85454 19 7 C 1S 0.01066 0.00300 -0.01980 1.08082 20 1PX -0.01979 -0.00615 0.02626 0.03422 1.01836 21 1PY -0.00800 -0.00080 0.00538 0.03158 0.00763 22 1PZ -0.01688 -0.00187 0.00161 -0.00835 -0.04515 23 8 H 1S 0.00326 -0.00017 0.00792 0.50167 0.45823 24 9 H 1S -0.00861 -0.00074 -0.00844 0.50752 0.12898 25 10 C 1S 0.00423 0.00124 0.03351 0.20016 0.11335 26 1PX -0.00073 -0.00034 -0.02084 -0.14296 0.01295 27 1PY 0.00102 -0.00009 0.04679 0.32251 0.17365 28 1PZ -0.00305 -0.00101 -0.03592 -0.26546 -0.13538 29 11 H 1S 0.00337 0.00098 -0.01062 -0.00991 0.00332 30 12 H 1S 0.00034 -0.00011 0.00218 0.00036 -0.00180 31 13 C 1S 0.01465 0.00421 0.00967 -0.00460 -0.00075 32 1PX -0.02693 -0.00859 -0.00445 -0.00013 0.00002 33 1PY -0.00183 0.00035 0.00465 -0.00471 -0.00976 34 1PZ -0.00334 -0.00058 0.00302 0.01383 0.01112 35 14 H 1S -0.00447 -0.00241 0.00860 0.03585 0.01798 36 15 H 1S 0.00082 0.00032 -0.00050 -0.00915 -0.00626 37 16 C 1S -0.01308 -0.00836 0.04438 -0.01793 0.01472 38 1PX 0.00146 0.00487 -0.02539 -0.00647 -0.00771 39 1PY -0.01199 -0.01011 0.07076 -0.01844 0.02309 40 1PZ -0.00395 0.00605 -0.03338 0.00712 -0.01165 41 17 H 1S 0.00624 -0.00165 -0.00792 0.00687 -0.00173 42 18 H 1S -0.01974 -0.00074 -0.00317 0.00069 -0.00545 43 19 C 1S -0.08331 -0.01059 0.00491 -0.00428 0.00944 44 1PX -0.12709 -0.01322 0.00577 -0.00628 0.01330 45 1PY -0.17020 -0.00935 0.00697 -0.00521 0.01383 46 1PZ 0.17581 0.00480 0.00021 -0.00073 0.00031 47 20 H 1S -0.03423 0.01094 -0.00141 0.00379 -0.00699 48 21 H 1S 0.04119 0.01093 0.00008 -0.00161 0.00297 49 22 C 1S -0.01927 -0.00075 -0.00029 0.00083 -0.00118 50 1PX 0.02735 0.00094 -0.00098 0.00128 -0.00240 51 1PY 0.00948 0.00878 0.00029 -0.00001 0.00020 52 1PZ -0.01628 0.00154 0.00110 -0.00145 0.00282 53 23 H 1S -0.01926 0.00567 0.00050 -0.00055 0.00139 54 24 H 1S -0.01608 0.00585 0.00047 -0.00024 0.00065 55 25 C 1S -0.05502 0.00211 0.00067 0.00046 -0.00027 56 1PX -0.02341 0.00314 0.00035 -0.00022 0.00078 57 1PY -0.11120 0.00732 0.00159 -0.00017 0.00195 58 1PZ 0.06589 -0.00256 -0.00054 -0.00086 0.00071 59 26 H 1S 0.02380 0.00461 0.00020 -0.00021 0.00014 60 27 H 1S 0.03014 -0.00063 -0.00023 0.00031 -0.00085 61 28 C 1S 0.01225 -0.01142 -0.00118 0.00041 -0.00121 62 1PX 0.06428 0.00271 0.00104 0.00068 -0.00221 63 1PY -0.00360 0.00248 0.00031 0.00023 -0.00084 64 1PZ -0.05800 0.02990 -0.00268 0.00027 -0.00034 65 29 H 1S -0.00973 -0.01658 0.00100 0.00009 -0.00007 66 30 H 1S 0.05777 0.06330 0.00830 0.00047 -0.00154 21 22 23 24 25 21 1PY 1.05955 22 1PZ 0.04992 1.09317 23 8 H 1S -0.01184 -0.70604 0.86070 24 9 H 1S 0.72431 0.40834 0.02238 0.86750 25 10 C 1S -0.34319 0.25013 0.00175 -0.00941 1.08553 26 1PX 0.19500 -0.13806 -0.00521 0.00699 0.02784 27 1PY -0.38834 0.36170 -0.00581 -0.00074 0.00329 28 1PZ 0.37497 -0.21092 0.00882 0.00732 0.03755 29 11 H 1S 0.00965 -0.00277 -0.01474 0.00545 0.51227 30 12 H 1S 0.00182 -0.00997 0.06109 -0.01309 0.50657 31 13 C 1S 0.00840 0.00779 -0.00136 0.03382 0.20049 32 1PX 0.01260 0.00942 -0.00712 0.02632 0.14541 33 1PY 0.01846 -0.00941 -0.00042 0.05236 0.38940 34 1PZ 0.00406 0.00790 -0.00012 0.01386 0.14639 35 14 H 1S -0.04922 0.03323 0.00207 -0.01162 -0.00928 36 15 H 1S 0.00790 -0.01184 0.01048 0.00608 0.00266 37 16 C 1S 0.01218 -0.00185 0.00009 0.00586 -0.00351 38 1PX 0.01185 -0.01027 0.00045 0.00284 -0.00296 39 1PY 0.00691 0.00445 -0.00108 0.00401 -0.00570 40 1PZ -0.00138 0.00073 -0.00827 0.00316 -0.01078 41 17 H 1S -0.00553 -0.00208 0.01036 -0.00033 0.03413 42 18 H 1S 0.00305 0.00625 -0.01172 0.01060 -0.00276 43 19 C 1S 0.00034 -0.00128 0.00591 -0.00117 -0.00284 44 1PX -0.00012 -0.00155 0.00824 -0.00232 -0.00358 45 1PY -0.00112 -0.00275 0.01164 -0.00343 0.00011 46 1PZ 0.00111 0.00250 -0.00347 0.00279 -0.00011 47 20 H 1S -0.00172 -0.00312 0.00067 -0.00234 0.00115 48 21 H 1S 0.00130 0.00199 -0.00176 0.00257 0.00020 49 22 C 1S -0.00021 -0.00036 0.00088 -0.00072 -0.00005 50 1PX 0.00035 0.00062 -0.00100 0.00070 0.00036 51 1PY -0.00005 -0.00022 0.00025 -0.00012 -0.00005 52 1PZ -0.00039 -0.00083 0.00132 -0.00079 -0.00037 53 23 H 1S -0.00018 -0.00043 0.00124 -0.00054 -0.00003 54 24 H 1S -0.00034 -0.00065 0.00110 -0.00079 -0.00035 55 25 C 1S -0.00093 -0.00160 0.00260 -0.00254 -0.00042 56 1PX -0.00046 -0.00087 0.00163 -0.00133 -0.00027 57 1PY -0.00188 -0.00349 0.00635 -0.00509 -0.00072 58 1PZ 0.00153 0.00266 -0.00413 0.00404 0.00053 59 26 H 1S 0.00044 0.00081 -0.00111 0.00110 0.00001 60 27 H 1S 0.00024 0.00048 -0.00120 0.00099 0.00019 61 28 C 1S 0.00032 0.00095 -0.00168 0.00164 -0.00048 62 1PX 0.00012 0.00077 -0.00317 0.00303 -0.00021 63 1PY -0.00025 -0.00041 -0.00107 0.00075 0.00004 64 1PZ -0.00173 -0.00338 0.00280 -0.00304 0.00007 65 29 H 1S -0.00031 -0.00057 0.00062 -0.00084 -0.00004 66 30 H 1S 0.00099 0.00203 -0.00295 0.00359 0.00048 26 27 28 29 30 26 1PX 1.09684 27 1PY -0.01062 0.98680 28 1PZ -0.04903 0.01820 1.07933 29 11 H 1S 0.84293 -0.03123 0.00154 0.87768 30 12 H 1S -0.29643 0.13069 0.78219 0.01563 0.86809 31 13 C 1S -0.17050 -0.37502 -0.15743 -0.00977 0.00272 32 1PX -0.01862 -0.25069 -0.10044 0.00455 -0.00567 33 1PY -0.26282 -0.53976 -0.25661 -0.00896 -0.00413 34 1PZ -0.10112 -0.25153 -0.02239 -0.00320 -0.00975 35 14 H 1S 0.00586 0.00342 0.00763 -0.00393 -0.00624 36 15 H 1S -0.00410 0.00950 0.00484 -0.00625 0.06401 37 16 C 1S 0.01144 -0.00069 -0.00977 0.03585 -0.00940 38 1PX 0.01972 0.01312 0.00332 0.06204 -0.01463 39 1PY -0.01145 0.01548 0.00178 0.00161 0.00423 40 1PZ 0.00188 0.01064 -0.00327 0.00429 0.00186 41 17 H 1S -0.02461 -0.05398 -0.01356 -0.01139 0.00581 42 18 H 1S -0.00097 0.00690 -0.00253 0.00273 0.01104 43 19 C 1S 0.00189 0.00124 0.00187 0.00095 0.00003 44 1PX 0.00210 0.00067 0.00256 0.00071 0.00021 45 1PY -0.00114 -0.00610 0.00086 -0.00198 0.00142 46 1PZ 0.00016 0.00110 -0.00008 0.00014 -0.00042 47 20 H 1S -0.00047 -0.00052 -0.00078 0.00041 0.00022 48 21 H 1S -0.00095 -0.00051 -0.00009 -0.00061 -0.00016 49 22 C 1S 0.00005 -0.00053 0.00018 0.00012 0.00002 50 1PX -0.00017 -0.00053 -0.00016 0.00008 -0.00011 51 1PY -0.00004 -0.00001 0.00003 -0.00005 0.00004 52 1PZ 0.00018 0.00044 0.00020 -0.00007 0.00009 53 23 H 1S -0.00008 -0.00043 0.00009 -0.00016 0.00013 54 24 H 1S 0.00022 0.00012 0.00020 0.00010 0.00008 55 25 C 1S 0.00034 -0.00023 0.00027 0.00025 0.00006 56 1PX 0.00022 -0.00030 0.00005 0.00012 0.00005 57 1PY 0.00025 -0.00083 0.00081 -0.00008 0.00058 58 1PZ -0.00027 0.00008 -0.00061 -0.00018 -0.00037 59 26 H 1S -0.00013 0.00019 -0.00007 -0.00010 0.00028 60 27 H 1S -0.00010 0.00001 -0.00014 -0.00001 -0.00007 61 28 C 1S 0.00036 -0.00022 0.00018 0.00006 -0.00018 62 1PX 0.00025 -0.00016 -0.00018 0.00017 -0.00017 63 1PY 0.00005 0.00005 -0.00013 0.00011 -0.00005 64 1PZ 0.00009 0.00003 -0.00024 0.00030 0.00028 65 29 H 1S 0.00007 0.00023 0.00004 0.00009 0.00001 66 30 H 1S -0.00049 0.00037 -0.00047 -0.00004 0.00026 31 32 33 34 35 31 13 C 1S 1.08521 32 1PX 0.02904 0.99539 33 1PY -0.03571 -0.02127 1.03401 34 1PZ -0.01244 -0.01785 -0.03180 1.13083 35 14 H 1S 0.51221 0.25675 -0.62481 0.50515 0.87819 36 15 H 1S 0.50627 0.27973 -0.11964 -0.78994 0.01570 37 16 C 1S 0.20180 -0.44385 0.02500 -0.00451 -0.01049 38 1PX 0.43837 -0.74511 0.02265 -0.00255 -0.00770 39 1PY 0.01858 -0.00881 0.08832 -0.00329 -0.00729 40 1PZ 0.00418 -0.00242 0.00269 0.07502 0.00155 41 17 H 1S -0.00892 0.00510 -0.00769 -0.00131 0.00347 42 18 H 1S 0.00214 0.00803 0.00419 -0.00778 -0.01363 43 19 C 1S 0.00443 -0.00793 0.00047 -0.00045 -0.00102 44 1PX 0.00370 -0.00607 0.00110 -0.00026 -0.00101 45 1PY -0.00528 0.00903 -0.00046 -0.00065 -0.00108 46 1PZ 0.00164 -0.00249 0.00071 0.00016 -0.00002 47 20 H 1S 0.00011 -0.00083 -0.00057 -0.00058 -0.00055 48 21 H 1S 0.00016 0.00136 0.00225 0.00152 0.00051 49 22 C 1S 0.00005 -0.00036 0.00001 0.00004 0.00006 50 1PX 0.00011 -0.00048 0.00016 -0.00004 -0.00011 51 1PY -0.00022 0.00050 0.00006 0.00006 0.00004 52 1PZ 0.00018 -0.00001 -0.00022 -0.00007 0.00015 53 23 H 1S -0.00030 0.00065 -0.00005 -0.00014 -0.00005 54 24 H 1S 0.00013 -0.00016 0.00002 -0.00011 -0.00010 55 25 C 1S 0.00032 -0.00082 -0.00034 0.00010 0.00046 56 1PX 0.00051 -0.00108 -0.00016 0.00007 0.00040 57 1PY -0.00123 0.00237 -0.00065 -0.00036 0.00025 58 1PZ 0.00059 -0.00128 0.00045 0.00043 -0.00011 59 26 H 1S -0.00001 0.00034 0.00018 -0.00050 -0.00009 60 27 H 1S -0.00010 0.00021 0.00008 0.00000 -0.00016 61 28 C 1S -0.00082 0.00135 0.00014 0.00036 0.00035 62 1PX -0.00025 0.00025 0.00013 0.00025 0.00006 63 1PY 0.00007 -0.00019 -0.00010 -0.00002 0.00015 64 1PZ 0.00081 -0.00173 -0.00042 -0.00043 -0.00012 65 29 H 1S 0.00006 0.00002 -0.00021 -0.00003 0.00048 66 30 H 1S 0.00059 -0.00107 0.00041 0.00000 -0.00038 36 37 38 39 40 36 15 H 1S 0.86635 37 16 C 1S 0.00062 1.08478 38 1PX -0.00782 -0.01918 1.00685 39 1PY 0.00431 -0.03812 0.02665 1.05148 40 1PZ 0.00537 0.01585 -0.01667 0.04036 1.12658 41 17 H 1S -0.01206 0.50540 -0.26849 -0.65904 -0.44716 42 18 H 1S 0.06169 0.50275 -0.28199 -0.05893 0.79086 43 19 C 1S 0.00093 -0.02435 0.01266 0.01594 0.01774 44 1PX 0.00127 -0.02242 0.00661 0.01496 0.01808 45 1PY -0.00011 0.01803 -0.00991 -0.03481 -0.01073 46 1PZ -0.00014 -0.00601 0.00006 0.00219 0.00253 47 20 H 1S 0.00034 0.00610 -0.00311 -0.00344 -0.00206 48 21 H 1S -0.00040 0.00029 -0.01723 -0.00496 -0.00778 49 22 C 1S -0.00027 0.00075 -0.00021 -0.00062 -0.00290 50 1PX -0.00030 0.00207 -0.00184 -0.00343 -0.00259 51 1PY 0.00016 0.00072 -0.00086 0.00022 0.00087 52 1PZ 0.00017 -0.00314 0.00112 0.00342 0.00131 53 23 H 1S 0.00005 0.00090 -0.00156 -0.00172 -0.00064 54 24 H 1S 0.00031 -0.00138 0.00044 0.00212 0.00270 55 25 C 1S -0.00050 -0.00273 0.00186 0.00404 -0.00589 56 1PX -0.00083 -0.00463 0.00208 0.00178 -0.00830 57 1PY 0.00079 0.00535 -0.00358 0.00332 0.00265 58 1PZ -0.00111 -0.00494 0.00383 -0.00592 -0.00664 59 26 H 1S 0.00029 -0.00079 -0.00255 0.00076 0.00187 60 27 H 1S 0.00014 0.00133 -0.00076 -0.00156 0.00158 61 28 C 1S -0.00018 0.00031 0.00027 0.00068 -0.00018 62 1PX -0.00033 -0.00148 0.00112 -0.00238 -0.00104 63 1PY -0.00016 0.00016 -0.00032 -0.00004 -0.00173 64 1PZ 0.00013 0.00017 -0.00030 0.00167 -0.00152 65 29 H 1S -0.00003 0.00215 -0.00152 0.00426 -0.00221 66 30 H 1S -0.00008 -0.00139 0.00093 -0.00279 0.00057 41 42 43 44 45 41 17 H 1S 0.86361 42 18 H 1S 0.02244 0.85784 43 19 C 1S -0.00198 0.00100 1.09281 44 1PX 0.01298 0.00271 -0.00515 1.06039 45 1PY -0.00096 0.00307 -0.04704 -0.04788 1.04873 46 1PZ 0.00197 0.00283 -0.02361 0.06861 -0.01371 47 20 H 1S 0.00025 0.00047 0.51218 -0.46612 -0.05338 48 21 H 1S 0.06375 0.00399 0.51510 0.45701 -0.69190 49 22 C 1S -0.00125 0.00149 0.19063 -0.25822 0.06589 50 1PX -0.00185 0.00375 0.28738 -0.25954 0.07620 51 1PY 0.00194 -0.00047 -0.02915 0.04961 0.06068 52 1PZ 0.00135 -0.00102 -0.32521 0.37269 -0.07868 53 23 H 1S 0.00096 0.00255 -0.00827 -0.00013 -0.00574 54 24 H 1S 0.00115 0.00049 -0.00551 0.00647 -0.00673 55 25 C 1S -0.00027 0.00037 -0.00044 -0.00109 -0.00900 56 1PX 0.00081 0.00329 -0.01312 0.00980 0.00150 57 1PY -0.00063 -0.00076 0.00267 -0.01195 0.00091 58 1PZ 0.00109 -0.00145 0.01287 -0.01397 0.01375 59 26 H 1S 0.00028 0.01487 0.00163 0.00192 0.00411 60 27 H 1S -0.00036 -0.00053 0.03682 -0.03246 0.01472 61 28 C 1S -0.00119 0.00210 0.00285 0.02438 0.01801 62 1PX -0.00039 0.00080 0.01787 0.00782 0.02236 63 1PY 0.00085 -0.00140 0.01720 -0.01745 0.00693 64 1PZ 0.00159 -0.00294 -0.03461 -0.02514 -0.04972 65 29 H 1S 0.00082 -0.00066 -0.00305 -0.00617 -0.00821 66 30 H 1S 0.00054 0.00053 0.00575 0.00258 0.00967 46 47 48 49 50 46 1PZ 1.05850 47 20 H 1S -0.69366 0.85699 48 21 H 1S 0.11057 0.02051 0.86265 49 22 C 1S 0.34219 -0.00866 -0.00924 1.09982 50 1PX 0.40998 -0.00132 -0.02000 -0.02512 1.07360 51 1PY -0.04669 -0.00916 0.00233 -0.02193 -0.01875 52 1PZ -0.41249 0.00345 0.00756 0.00528 0.05358 53 23 H 1S -0.00929 0.02876 -0.01817 0.51269 0.02815 54 24 H 1S -0.00253 -0.02187 0.04261 0.50766 -0.77396 55 25 C 1S -0.00645 0.01667 0.01439 0.20759 0.12236 56 1PX -0.00512 -0.00739 -0.00395 -0.06330 0.04460 57 1PY 0.03180 -0.04076 -0.01542 -0.30499 -0.12814 58 1PZ 0.01970 -0.01718 -0.02275 -0.31365 -0.15267 59 26 H 1S -0.00052 0.00257 0.00135 -0.00110 -0.00793 60 27 H 1S 0.04778 -0.00316 -0.00523 -0.01577 -0.01570 61 28 C 1S -0.02538 0.00755 -0.00433 -0.00009 -0.00240 62 1PX 0.00035 0.00705 -0.00636 0.00310 -0.00517 63 1PY 0.02656 -0.00265 -0.00104 0.00871 0.00442 64 1PZ 0.01151 -0.01133 0.01287 0.00640 0.00678 65 29 H 1S 0.00460 -0.00115 0.00708 0.01223 0.00882 66 30 H 1S -0.00207 0.00772 -0.00120 0.01870 0.00027 51 52 53 54 55 51 1PY 1.05177 52 1PZ -0.06000 1.02038 53 23 H 1S -0.70333 0.46523 0.87747 54 24 H 1S 0.11975 -0.32392 0.01382 0.87279 55 25 C 1S 0.35369 0.23387 -0.01483 -0.00102 1.10094 56 1PX -0.10473 -0.09880 -0.00531 0.00816 -0.00316 57 1PY -0.38157 -0.35594 -0.00807 0.00066 0.00179 58 1PZ -0.43364 -0.22303 0.01626 0.00767 0.03515 59 26 H 1S -0.00145 -0.00635 -0.01383 0.05808 0.50779 60 27 H 1S -0.00863 0.00991 0.00765 -0.01360 0.51422 61 28 C 1S -0.01554 0.00758 0.03573 0.00156 0.18677 62 1PX 0.01520 0.01057 -0.01727 0.00141 -0.12766 63 1PY 0.03675 0.01252 -0.05431 -0.00112 -0.37682 64 1PZ -0.01152 0.00120 0.01813 -0.00439 0.17000 65 29 H 1S 0.02009 0.01285 -0.00480 0.00225 -0.00948 66 30 H 1S 0.03349 0.02973 -0.00374 0.00179 -0.00920 56 57 58 59 60 56 1PX 1.12358 57 1PY -0.04395 0.98063 58 1PZ 0.01138 -0.01315 1.04523 59 26 H 1S 0.63269 -0.23740 0.51029 0.86957 60 27 H 1S -0.70538 0.14607 0.43721 0.01300 0.87729 61 28 C 1S 0.11544 0.35565 -0.20878 -0.00445 -0.00727 62 1PX -0.00595 -0.19365 0.11014 -0.00409 0.00410 63 1PY -0.18819 -0.52037 0.33192 0.00578 0.00892 64 1PZ 0.08830 0.28974 -0.08705 -0.00004 0.00322 65 29 H 1S 0.00367 -0.01697 0.01510 0.04376 -0.01775 66 30 H 1S -0.00587 0.00253 0.00736 -0.02063 0.02688 61 62 63 64 65 61 28 C 1S 1.08783 62 1PX -0.00048 1.12223 63 1PY 0.04658 -0.02668 1.01914 64 1PZ 0.03874 0.05195 0.01803 0.99747 65 29 H 1S 0.51961 -0.62004 0.56271 0.05044 0.87180 66 30 H 1S 0.51372 0.68929 0.26185 0.39856 0.01407 66 66 30 H 1S 0.85721 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12144 2 1PX 0.00000 1.05358 3 1PY 0.00000 0.00000 1.05368 4 1PZ 0.00000 0.00000 0.00000 0.98548 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11410 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98703 7 1PY 0.00000 1.04004 8 1PZ 0.00000 0.00000 1.04470 9 3 C 1S 0.00000 0.00000 0.00000 1.09153 10 1PX 0.00000 0.00000 0.00000 0.00000 0.95176 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.96107 12 1PZ 0.00000 0.98250 13 4 C 1S 0.00000 0.00000 1.10250 14 1PX 0.00000 0.00000 0.00000 0.95193 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95323 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.00513 17 5 H 1S 0.00000 0.86143 18 6 H 1S 0.00000 0.00000 0.85454 19 7 C 1S 0.00000 0.00000 0.00000 1.08082 20 1PX 0.00000 0.00000 0.00000 0.00000 1.01836 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.05955 22 1PZ 0.00000 1.09317 23 8 H 1S 0.00000 0.00000 0.86070 24 9 H 1S 0.00000 0.00000 0.00000 0.86750 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.08553 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.09684 27 1PY 0.00000 0.98680 28 1PZ 0.00000 0.00000 1.07933 29 11 H 1S 0.00000 0.00000 0.00000 0.87768 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86809 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.08521 32 1PX 0.00000 0.99539 33 1PY 0.00000 0.00000 1.03401 34 1PZ 0.00000 0.00000 0.00000 1.13083 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.87819 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.86635 37 16 C 1S 0.00000 1.08478 38 1PX 0.00000 0.00000 1.00685 39 1PY 0.00000 0.00000 0.00000 1.05148 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.12658 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.86361 42 18 H 1S 0.00000 0.85784 43 19 C 1S 0.00000 0.00000 1.09281 44 1PX 0.00000 0.00000 0.00000 1.06039 45 1PY 0.00000 0.00000 0.00000 0.00000 1.04873 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.05850 47 20 H 1S 0.00000 0.85699 48 21 H 1S 0.00000 0.00000 0.86265 49 22 C 1S 0.00000 0.00000 0.00000 1.09982 50 1PX 0.00000 0.00000 0.00000 0.00000 1.07360 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.05177 52 1PZ 0.00000 1.02038 53 23 H 1S 0.00000 0.00000 0.87747 54 24 H 1S 0.00000 0.00000 0.00000 0.87279 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 1.10094 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PX 1.12358 57 1PY 0.00000 0.98063 58 1PZ 0.00000 0.00000 1.04523 59 26 H 1S 0.00000 0.00000 0.00000 0.86957 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.87729 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 28 C 1S 1.08783 62 1PX 0.00000 1.12223 63 1PY 0.00000 0.00000 1.01914 64 1PZ 0.00000 0.00000 0.00000 0.99747 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.87180 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.85721 Gross orbital populations: 1 1 1 C 1S 1.12144 2 1PX 1.05358 3 1PY 1.05368 4 1PZ 0.98548 5 2 C 1S 1.11410 6 1PX 0.98703 7 1PY 1.04004 8 1PZ 1.04470 9 3 C 1S 1.09153 10 1PX 0.95176 11 1PY 0.96107 12 1PZ 0.98250 13 4 C 1S 1.10250 14 1PX 0.95193 15 1PY 0.95323 16 1PZ 1.00513 17 5 H 1S 0.86143 18 6 H 1S 0.85454 19 7 C 1S 1.08082 20 1PX 1.01836 21 1PY 1.05955 22 1PZ 1.09317 23 8 H 1S 0.86070 24 9 H 1S 0.86750 25 10 C 1S 1.08553 26 1PX 1.09684 27 1PY 0.98680 28 1PZ 1.07933 29 11 H 1S 0.87768 30 12 H 1S 0.86809 31 13 C 1S 1.08521 32 1PX 0.99539 33 1PY 1.03401 34 1PZ 1.13083 35 14 H 1S 0.87819 36 15 H 1S 0.86635 37 16 C 1S 1.08478 38 1PX 1.00685 39 1PY 1.05148 40 1PZ 1.12658 41 17 H 1S 0.86361 42 18 H 1S 0.85784 43 19 C 1S 1.09281 44 1PX 1.06039 45 1PY 1.04873 46 1PZ 1.05850 47 20 H 1S 0.85699 48 21 H 1S 0.86265 49 22 C 1S 1.09982 50 1PX 1.07360 51 1PY 1.05177 52 1PZ 1.02038 53 23 H 1S 0.87747 54 24 H 1S 0.87279 55 25 C 1S 1.10094 56 1PX 1.12358 57 1PY 0.98063 58 1PZ 1.04523 59 26 H 1S 0.86957 60 27 H 1S 0.87729 61 28 C 1S 1.08783 62 1PX 1.12223 63 1PY 1.01914 64 1PZ 0.99747 65 29 H 1S 0.87180 66 30 H 1S 0.85721 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.214183 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.185869 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.986862 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.012789 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861432 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854537 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.251911 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860701 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867504 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.248512 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877682 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868089 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.245440 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.878186 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866355 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.269698 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.863615 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857836 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.260436 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.856992 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862648 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.245556 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.877468 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872792 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.250378 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.869566 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.877291 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.226660 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.871800 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857213 Mulliken charges: 1 1 C -0.214183 2 C -0.185869 3 C 0.013138 4 C -0.012789 5 H 0.138568 6 H 0.145463 7 C -0.251911 8 H 0.139299 9 H 0.132496 10 C -0.248512 11 H 0.122318 12 H 0.131911 13 C -0.245440 14 H 0.121814 15 H 0.133645 16 C -0.269698 17 H 0.136385 18 H 0.142164 19 C -0.260436 20 H 0.143008 21 H 0.137352 22 C -0.245556 23 H 0.122532 24 H 0.127208 25 C -0.250378 26 H 0.130434 27 H 0.122709 28 C -0.226660 29 H 0.128200 30 H 0.142787 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.075615 2 C -0.040406 3 C 0.013138 4 C -0.012789 7 C 0.019885 10 C 0.005717 13 C 0.010019 16 C 0.008851 19 C 0.019924 22 C 0.004185 25 C 0.002765 28 C 0.044327 APT charges: 1 1 C -0.230220 2 C -0.134625 3 C 0.091058 4 C -0.124946 5 H 0.164708 6 H 0.113603 7 C -0.294395 8 H 0.132274 9 H 0.132790 10 C -0.228998 11 H 0.118592 12 H 0.115813 13 C -0.218149 14 H 0.112996 15 H 0.121692 16 C -0.301531 17 H 0.135994 18 H 0.126146 19 C -0.198034 20 H 0.141390 21 H 0.124210 22 C -0.206509 23 H 0.117894 24 H 0.112880 25 C -0.239633 26 H 0.100403 27 H 0.119522 28 C -0.144865 29 H 0.122282 30 H 0.117502 Sum of APT charges = -0.00016 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.065512 2 C -0.021022 3 C 0.091058 4 C -0.124946 7 C -0.029331 10 C 0.005407 13 C 0.016539 16 C -0.039391 19 C 0.067566 22 C 0.024266 25 C -0.019708 28 C 0.094919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2687 Y= -0.8825 Z= 1.0070 Tot= 1.3656 N-N= 4.126322206178D+02 E-N=-7.414514182720D+02 KE=-4.348031298640D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096158 -1.161053 2 O -1.066394 -1.131189 3 O -0.967233 -1.029297 4 O -0.958292 -1.017482 5 O -0.934482 -0.999434 6 O -0.901203 -0.959047 7 O -0.804243 -0.855991 8 O -0.781623 -0.832248 9 O -0.757360 -0.813078 10 O -0.733182 -0.789824 11 O -0.666415 -0.721145 12 O -0.631477 -0.680322 13 O -0.594567 -0.633737 14 O -0.577342 -0.625385 15 O -0.553476 -0.581476 16 O -0.547978 -0.594892 17 O -0.537662 -0.578964 18 O -0.527496 -0.573779 19 O -0.507918 -0.545688 20 O -0.496990 -0.516914 21 O -0.478329 -0.519549 22 O -0.477039 -0.523059 23 O -0.468461 -0.483561 24 O -0.462800 -0.501557 25 O -0.444927 -0.508192 26 O -0.435713 -0.472537 27 O -0.426418 -0.455466 28 O -0.415883 -0.483202 29 O -0.409725 -0.470501 30 O -0.405891 -0.444986 31 O -0.396017 -0.448703 32 O -0.353934 -0.425291 33 O -0.282758 -0.362607 34 V 0.007787 -0.330583 35 V 0.075873 -0.290178 36 V 0.142052 -0.228869 37 V 0.145394 -0.234375 38 V 0.149550 -0.223008 39 V 0.154241 -0.214513 40 V 0.155807 -0.213734 41 V 0.168296 -0.224357 42 V 0.172422 -0.228186 43 V 0.178335 -0.231463 44 V 0.182522 -0.236993 45 V 0.188670 -0.217074 46 V 0.197582 -0.234364 47 V 0.203973 -0.261543 48 V 0.206792 -0.270218 49 V 0.211898 -0.254230 50 V 0.214224 -0.263619 51 V 0.218398 -0.254328 52 V 0.223756 -0.251246 53 V 0.225627 -0.249322 54 V 0.227568 -0.250530 55 V 0.230531 -0.236106 56 V 0.232024 -0.269859 57 V 0.234507 -0.235737 58 V 0.237029 -0.266584 59 V 0.239823 -0.259683 60 V 0.240528 -0.275977 61 V 0.241035 -0.271930 62 V 0.241668 -0.261773 63 V 0.244502 -0.253483 64 V 0.245840 -0.259985 65 V 0.250439 -0.250493 66 V 0.252647 -0.245905 Total kinetic energy from orbitals=-4.348031298640D+01 Exact polarizability: 133.521 -2.099 95.200 -3.557 -0.312 64.419 Approx polarizability: 75.996 0.133 72.971 0.402 -0.981 46.205 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 --- -2.7858 -1.7880 -1.2385 0.0971 0.2241 0.4634 Low frequencies --- 37.8079 58.1940 93.1015 Diagonal vibrational polarizability: 10.9669039 10.2915655 10.0408310 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 -- 37.8078 58.1940 93.1015 Red. masses -- 3.0001 2.8475 2.5488 Frc consts -- 0.0025 0.0057 0.0130 IR Inten -- 0.1270 0.2032 0.2233 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.08 -0.01 0.00 -0.03 0.05 -0.01 0.07 2 6 -0.05 0.02 0.14 -0.03 -0.01 -0.04 0.00 -0.03 -0.04 3 6 0.00 -0.03 0.02 -0.02 -0.02 -0.10 0.04 -0.05 -0.03 4 6 0.01 -0.06 0.02 -0.03 -0.01 -0.08 0.01 -0.04 0.05 5 1 0.02 -0.11 -0.10 -0.04 0.03 0.02 0.05 0.01 0.08 6 1 -0.09 0.04 0.23 -0.03 0.00 -0.03 -0.04 -0.03 0.00 7 6 -0.05 0.05 0.16 -0.06 0.00 0.05 0.01 0.01 -0.07 8 1 -0.05 0.22 0.16 0.01 -0.05 0.09 0.00 -0.10 -0.08 9 1 -0.12 -0.01 0.30 -0.08 0.03 0.01 0.03 0.06 -0.18 10 6 0.02 -0.05 -0.01 -0.15 0.04 0.14 -0.03 0.09 0.05 11 1 0.03 0.00 -0.04 -0.15 0.08 0.31 -0.03 0.15 0.17 12 1 0.04 -0.20 0.03 -0.31 0.05 0.08 -0.16 0.13 0.00 13 6 0.07 0.00 -0.17 -0.03 0.02 0.07 0.10 0.04 0.04 14 1 0.13 -0.07 -0.29 -0.09 0.03 0.13 0.08 0.08 0.11 15 1 0.05 0.15 -0.20 0.13 0.02 0.13 0.22 0.02 0.09 16 6 0.07 -0.07 -0.12 -0.03 -0.05 -0.15 0.10 -0.07 -0.12 17 1 0.09 -0.03 -0.19 0.10 -0.01 -0.29 0.23 -0.03 -0.27 18 1 0.11 -0.19 -0.12 -0.17 -0.17 -0.21 0.00 -0.22 -0.17 19 6 -0.01 -0.06 0.10 -0.05 0.00 -0.02 -0.04 -0.01 0.05 20 1 0.00 -0.12 0.10 -0.15 0.04 0.04 0.05 -0.04 0.00 21 1 -0.02 -0.06 0.18 -0.06 -0.01 -0.12 -0.08 -0.02 0.15 22 6 -0.02 0.04 0.08 0.09 0.00 0.09 -0.16 0.07 -0.06 23 1 -0.03 0.09 0.15 0.18 0.00 0.09 -0.35 0.06 -0.09 24 1 -0.02 0.01 0.05 0.05 -0.02 0.20 -0.10 0.21 -0.18 25 6 -0.03 0.12 -0.02 0.19 0.01 0.05 -0.12 0.01 0.00 26 1 -0.03 0.17 0.01 0.27 0.02 -0.04 -0.21 -0.09 0.06 27 1 -0.03 0.16 -0.03 0.25 0.00 0.15 -0.16 0.08 -0.07 28 6 -0.03 0.07 -0.12 0.10 0.01 -0.01 0.06 -0.02 0.07 29 1 -0.04 0.07 -0.20 0.09 -0.01 0.05 0.15 0.08 0.08 30 1 -0.04 0.12 -0.13 0.13 0.04 -0.09 0.09 -0.14 0.11 4 5 6 A A A Frequencies -- 127.2106 155.4997 208.1832 Red. masses -- 2.1277 1.7246 2.5381 Frc consts -- 0.0203 0.0246 0.0648 IR Inten -- 0.8242 1.0263 1.2171 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 -0.03 0.00 -0.01 0.06 0.04 -0.04 2 6 -0.05 -0.03 -0.02 0.01 0.02 0.06 -0.13 0.01 0.20 3 6 -0.02 -0.04 0.01 0.01 0.02 0.03 -0.05 -0.05 0.11 4 6 -0.01 -0.05 -0.03 0.00 0.02 0.04 -0.01 -0.03 0.00 5 1 0.04 0.06 0.00 0.00 -0.05 -0.06 0.12 0.14 -0.07 6 1 -0.05 -0.07 -0.11 -0.01 0.06 0.14 -0.23 0.05 0.38 7 6 -0.08 0.06 0.07 0.04 -0.04 -0.05 -0.06 0.00 -0.08 8 1 -0.03 0.22 0.10 -0.03 -0.16 -0.10 -0.26 -0.11 -0.22 9 1 -0.21 0.03 0.18 0.16 -0.01 -0.15 0.10 0.03 -0.21 10 6 0.01 0.02 -0.03 0.01 -0.01 0.00 0.06 0.05 -0.09 11 1 0.02 0.04 -0.12 0.01 -0.01 0.04 0.07 0.07 -0.23 12 1 0.10 -0.03 0.01 -0.02 0.03 -0.01 0.19 0.11 -0.05 13 6 -0.01 0.03 -0.03 0.01 -0.02 0.03 0.02 0.00 0.08 14 1 0.06 0.02 -0.09 -0.02 0.00 0.07 0.01 0.08 0.21 15 1 -0.10 0.07 -0.07 0.06 -0.06 0.05 0.06 -0.15 0.12 16 6 -0.01 0.01 0.11 0.02 -0.01 -0.04 0.02 -0.06 0.02 17 1 -0.06 -0.05 0.25 0.05 0.03 -0.12 0.09 -0.04 -0.06 18 1 0.08 0.14 0.15 -0.02 -0.09 -0.06 -0.02 -0.17 0.00 19 6 -0.04 -0.03 -0.01 0.02 0.00 0.03 -0.06 0.03 -0.10 20 1 0.01 -0.09 -0.03 0.08 -0.06 0.00 -0.14 0.18 -0.07 21 1 -0.06 -0.04 0.09 0.03 0.01 0.11 -0.13 -0.03 -0.24 22 6 -0.10 0.08 -0.07 -0.06 0.05 -0.04 0.04 -0.01 -0.01 23 1 -0.36 0.04 -0.14 -0.25 0.02 -0.09 0.16 -0.01 0.00 24 1 -0.04 0.35 -0.14 -0.01 0.25 -0.10 -0.01 -0.09 0.08 25 6 0.13 -0.04 0.00 0.11 -0.04 0.02 0.03 0.01 -0.04 26 1 0.23 -0.16 -0.16 0.33 -0.06 -0.24 0.01 0.01 -0.01 27 1 0.25 -0.03 0.17 0.27 -0.15 0.29 0.02 0.04 -0.06 28 6 0.12 -0.03 0.01 -0.15 0.02 -0.03 0.07 0.01 -0.03 29 1 0.13 -0.02 0.06 -0.32 -0.15 -0.11 0.10 0.03 -0.01 30 1 0.15 -0.05 -0.02 -0.26 0.24 -0.02 0.08 -0.03 -0.02 7 8 9 A A A Frequencies -- 234.7488 254.5008 333.9719 Red. masses -- 2.2764 1.7767 2.9949 Frc consts -- 0.0739 0.0678 0.1968 IR Inten -- 0.4464 0.7055 3.2069 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.04 -0.05 -0.02 0.01 -0.10 -0.10 -0.04 2 6 0.03 -0.12 -0.11 0.02 0.02 -0.03 0.06 0.04 0.08 3 6 0.02 -0.10 0.00 0.01 0.02 -0.08 0.01 0.05 -0.09 4 6 0.01 0.00 0.04 -0.01 0.01 -0.03 -0.03 -0.05 -0.08 5 1 0.12 0.06 -0.04 -0.09 -0.07 0.04 -0.16 -0.16 0.02 6 1 0.02 -0.18 -0.25 0.04 0.02 -0.04 0.12 0.11 0.19 7 6 -0.02 0.03 0.03 -0.01 0.04 0.07 0.12 -0.06 0.02 8 1 0.08 0.19 0.11 0.04 0.27 0.11 0.04 -0.23 -0.03 9 1 -0.22 0.02 0.13 -0.14 -0.02 0.25 0.25 -0.02 -0.11 10 6 0.04 0.03 0.01 0.12 -0.02 -0.07 0.11 -0.01 0.09 11 1 0.04 0.08 -0.02 0.14 -0.07 -0.36 0.11 -0.02 0.12 12 1 0.05 0.00 0.02 0.40 0.00 0.02 0.09 0.00 0.08 13 6 0.08 0.01 0.01 -0.02 -0.04 0.14 0.06 0.06 -0.01 14 1 0.13 0.02 -0.02 -0.18 0.06 0.37 0.04 -0.02 -0.11 15 1 0.06 0.05 -0.01 0.10 -0.30 0.23 0.04 0.14 -0.04 16 6 0.07 -0.07 0.04 -0.01 0.02 -0.08 0.05 0.11 0.01 17 1 0.10 -0.09 0.06 0.07 0.04 -0.19 0.02 0.04 0.16 18 1 0.10 -0.06 0.05 -0.16 -0.04 -0.14 0.10 0.27 0.05 19 6 -0.11 0.09 -0.08 -0.01 0.00 0.02 -0.20 0.04 -0.05 20 1 -0.21 0.32 -0.05 -0.01 -0.04 0.02 -0.31 0.21 0.00 21 1 -0.22 0.01 -0.29 0.00 0.01 0.05 -0.31 -0.04 -0.19 22 6 0.00 0.00 0.03 -0.02 0.01 0.01 -0.11 -0.01 0.05 23 1 0.16 -0.01 0.02 -0.05 0.00 0.01 -0.02 -0.02 0.04 24 1 -0.06 -0.10 0.15 -0.02 0.02 0.00 -0.15 -0.04 0.17 25 6 0.00 0.01 0.01 -0.01 0.00 0.02 -0.01 -0.02 0.02 26 1 0.08 0.05 -0.06 -0.01 -0.01 0.01 0.01 -0.05 -0.02 27 1 0.04 -0.06 0.10 -0.01 0.00 0.02 0.04 0.04 0.08 28 6 -0.14 0.04 0.00 -0.01 -0.01 0.01 0.02 -0.06 -0.04 29 1 -0.27 -0.08 -0.13 0.00 0.00 0.02 0.09 0.00 0.02 30 1 -0.26 0.20 0.08 0.01 -0.02 -0.02 0.10 -0.12 -0.12 10 11 12 A A A Frequencies -- 415.1263 428.1603 456.3821 Red. masses -- 3.3924 2.7945 2.9500 Frc consts -- 0.3444 0.3018 0.3620 IR Inten -- 0.9455 11.1941 9.1545 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.04 -0.09 -0.13 0.06 -0.09 0.09 0.23 -0.10 2 6 0.07 0.10 -0.03 0.06 -0.11 -0.06 -0.07 -0.02 -0.01 3 6 0.06 0.10 0.08 -0.11 0.04 0.21 -0.07 -0.02 -0.11 4 6 0.08 -0.08 0.08 -0.10 0.07 0.06 -0.09 0.07 -0.07 5 1 0.40 0.22 -0.27 -0.09 0.12 -0.10 0.25 0.52 -0.21 6 1 0.07 0.07 -0.09 0.16 -0.17 -0.29 -0.03 0.03 0.05 7 6 0.07 0.09 -0.01 0.06 -0.03 0.01 -0.07 -0.10 0.02 8 1 0.11 0.15 0.03 0.11 0.00 0.04 -0.10 -0.17 0.00 9 1 0.07 0.04 0.08 -0.06 0.00 -0.01 -0.04 -0.07 -0.05 10 6 -0.07 0.00 -0.05 0.10 0.03 0.05 0.06 -0.03 0.06 11 1 -0.07 -0.09 -0.01 0.11 -0.02 -0.03 0.06 0.06 0.00 12 1 -0.10 0.02 -0.07 0.18 0.04 0.07 0.11 -0.06 0.08 13 6 -0.11 -0.01 -0.01 0.00 0.10 -0.01 0.09 -0.01 0.01 14 1 -0.12 0.02 0.03 0.04 0.03 -0.12 0.02 -0.04 0.01 15 1 -0.10 -0.06 0.00 -0.04 0.21 -0.05 0.13 0.00 0.03 16 6 -0.08 0.02 -0.03 -0.02 -0.03 -0.02 0.07 0.07 -0.02 17 1 -0.09 0.13 -0.20 0.14 0.11 -0.36 0.05 -0.03 0.15 18 1 -0.16 -0.14 -0.08 -0.06 -0.45 -0.09 0.13 0.25 0.03 19 6 -0.09 0.02 0.09 0.00 0.00 0.02 0.01 0.00 0.11 20 1 -0.13 0.22 0.08 0.03 -0.03 0.00 0.04 -0.24 0.12 21 1 -0.22 -0.07 -0.03 0.06 0.04 0.02 0.17 0.10 0.26 22 6 -0.10 -0.07 0.08 -0.02 -0.04 -0.01 -0.02 -0.05 0.06 23 1 -0.05 -0.08 0.07 -0.01 -0.04 0.00 -0.02 -0.06 0.05 24 1 -0.12 -0.11 0.13 -0.02 -0.05 0.00 -0.02 -0.08 0.04 25 6 -0.02 -0.08 0.00 0.02 -0.03 -0.04 -0.03 -0.06 0.00 26 1 0.00 -0.09 -0.02 0.04 -0.04 -0.06 -0.04 -0.05 0.03 27 1 0.04 0.01 0.06 0.05 0.00 -0.01 -0.02 -0.03 0.01 28 6 0.03 -0.13 -0.07 0.05 -0.02 -0.04 -0.02 -0.07 0.00 29 1 -0.03 -0.17 -0.17 0.16 0.06 0.15 -0.07 -0.12 0.02 30 1 -0.06 -0.09 0.05 0.18 -0.17 -0.15 -0.08 -0.06 0.09 13 14 15 A A A Frequencies -- 488.6732 515.8933 550.5478 Red. masses -- 3.2224 3.7906 2.4984 Frc consts -- 0.4534 0.5944 0.4462 IR Inten -- 0.8890 0.2832 10.1260 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.03 -0.12 -0.02 -0.15 0.07 -0.06 0.01 2 6 0.07 -0.12 0.10 0.02 -0.04 0.04 -0.06 0.06 -0.07 3 6 0.01 -0.11 -0.12 0.04 -0.06 0.04 -0.05 0.08 0.08 4 6 0.02 -0.01 -0.12 0.08 0.13 -0.12 0.01 -0.09 -0.04 5 1 0.09 0.09 0.02 -0.09 -0.04 -0.18 0.17 0.09 -0.07 6 1 0.01 -0.07 0.23 -0.06 -0.06 0.06 0.05 0.01 -0.26 7 6 0.09 0.04 0.00 0.01 0.07 -0.02 -0.07 -0.09 0.02 8 1 0.03 -0.05 -0.05 0.02 0.17 -0.01 -0.08 -0.21 0.00 9 1 0.10 0.10 -0.14 -0.04 0.04 0.05 0.00 -0.06 -0.06 10 6 0.08 0.09 0.03 -0.06 0.02 -0.06 0.05 -0.03 0.05 11 1 0.09 -0.11 -0.14 -0.07 0.05 0.08 0.06 0.00 -0.10 12 1 0.27 0.15 0.08 -0.20 0.02 -0.10 0.19 -0.06 0.10 13 6 -0.16 0.18 -0.01 0.04 -0.06 0.00 0.00 0.03 0.00 14 1 -0.02 0.10 -0.20 0.10 0.02 0.08 -0.04 -0.05 -0.09 15 1 -0.27 0.38 -0.11 0.03 -0.13 0.02 -0.01 0.10 -0.02 16 6 -0.15 -0.10 -0.01 0.02 -0.10 0.05 0.01 0.08 -0.02 17 1 -0.01 -0.16 -0.01 -0.01 -0.10 0.09 0.06 0.17 -0.21 18 1 -0.25 -0.08 -0.06 0.06 -0.07 0.07 -0.03 -0.12 -0.06 19 6 0.02 -0.03 0.01 0.05 0.17 0.02 0.01 -0.07 -0.09 20 1 0.01 -0.17 0.04 -0.02 0.14 0.06 -0.09 0.01 -0.04 21 1 0.06 0.00 0.11 0.05 0.17 0.02 -0.08 -0.12 -0.15 22 6 0.03 0.03 0.02 0.04 0.12 0.05 0.10 0.11 -0.01 23 1 -0.02 0.02 0.00 -0.12 0.01 -0.13 -0.11 0.07 -0.09 24 1 0.05 0.07 -0.02 0.09 0.31 -0.04 0.15 0.35 -0.10 25 6 -0.02 0.00 0.05 -0.04 -0.04 0.19 -0.01 0.03 0.14 26 1 -0.07 0.03 0.11 -0.19 0.00 0.36 -0.19 0.08 0.35 27 1 -0.07 -0.01 -0.01 -0.13 0.04 0.05 -0.16 0.04 -0.07 28 6 -0.04 -0.01 0.03 -0.04 -0.20 -0.06 -0.03 -0.06 0.02 29 1 -0.13 -0.08 -0.08 0.03 -0.14 0.07 -0.13 -0.13 -0.15 30 1 -0.14 0.09 0.12 0.09 -0.25 -0.23 -0.12 0.11 0.04 16 17 18 A A A Frequencies -- 626.3819 654.6128 771.9381 Red. masses -- 2.2702 2.6595 1.4317 Frc consts -- 0.5248 0.6714 0.5027 IR Inten -- 11.0382 14.7440 27.1267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 -0.04 0.06 -0.08 0.00 -0.02 -0.01 2 6 0.08 -0.07 0.06 0.01 -0.02 -0.01 0.00 0.00 -0.01 3 6 -0.08 0.02 0.04 0.02 -0.04 -0.12 0.00 0.00 -0.01 4 6 -0.12 -0.05 -0.06 -0.08 -0.02 0.30 0.00 -0.04 0.05 5 1 0.10 0.31 -0.05 0.02 -0.01 -0.15 0.19 0.17 -0.19 6 1 0.09 -0.03 0.12 -0.08 0.08 0.28 -0.03 0.03 0.09 7 6 0.13 0.08 -0.02 0.01 -0.01 0.00 0.00 -0.01 -0.01 8 1 0.18 0.31 0.04 0.06 0.04 0.04 0.03 0.02 0.02 9 1 -0.01 0.02 0.15 -0.05 0.00 0.03 -0.03 -0.01 0.02 10 6 -0.02 0.01 -0.07 0.01 0.01 0.02 0.00 0.00 0.01 11 1 -0.05 0.00 0.30 0.01 -0.03 -0.02 0.00 -0.02 -0.01 12 1 -0.36 0.03 -0.16 0.06 0.03 0.03 0.02 0.01 0.01 13 6 0.04 -0.04 -0.02 -0.03 0.03 0.00 -0.01 0.01 0.00 14 1 -0.06 0.07 0.20 -0.07 0.02 0.01 -0.03 0.00 0.00 15 1 0.13 -0.26 0.07 0.01 0.03 0.01 0.01 0.01 0.01 16 6 0.02 0.04 -0.01 -0.02 0.00 -0.05 0.00 0.01 -0.02 17 1 -0.03 0.02 0.06 -0.05 -0.12 0.19 -0.01 -0.02 0.03 18 1 0.11 0.07 0.03 -0.01 0.28 0.00 0.01 0.06 0.00 19 6 -0.05 -0.14 -0.07 0.04 -0.05 -0.01 0.03 -0.03 -0.06 20 1 -0.11 -0.27 -0.01 0.00 0.33 -0.05 0.13 -0.12 -0.10 21 1 0.01 -0.09 -0.01 -0.11 -0.15 -0.33 0.01 -0.03 0.11 22 6 0.04 0.01 -0.01 0.07 0.00 -0.02 0.00 0.09 -0.03 23 1 -0.05 0.03 0.01 -0.23 -0.03 -0.09 0.37 0.13 0.06 24 1 0.05 0.13 -0.02 0.15 0.30 -0.17 -0.05 -0.21 0.08 25 6 0.01 0.02 0.03 0.03 -0.01 0.04 -0.08 0.06 0.05 26 1 -0.08 0.05 0.13 -0.10 0.06 0.20 0.22 -0.01 -0.27 27 1 -0.08 0.00 -0.08 -0.09 0.00 -0.13 0.17 -0.12 0.44 28 6 -0.02 0.02 0.04 0.01 -0.02 -0.05 -0.06 -0.05 0.01 29 1 -0.08 -0.03 -0.01 0.04 -0.01 0.05 0.22 0.19 0.10 30 1 -0.07 0.11 0.06 0.09 -0.05 -0.16 0.13 -0.34 -0.04 19 20 21 A A A Frequencies -- 795.1857 807.3032 819.6510 Red. masses -- 1.3043 1.6706 1.7083 Frc consts -- 0.4859 0.6415 0.6762 IR Inten -- 17.1766 19.6213 22.6308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.03 0.01 -0.03 0.04 -0.04 2 6 -0.02 0.02 -0.05 0.00 0.08 -0.01 0.01 0.07 -0.02 3 6 0.01 0.01 -0.01 0.05 0.01 -0.05 0.05 0.01 -0.03 4 6 0.00 0.00 -0.01 -0.02 0.00 -0.05 -0.06 0.00 0.07 5 1 -0.02 -0.02 0.02 0.12 0.29 -0.12 -0.07 0.01 0.01 6 1 -0.16 0.21 0.49 0.02 0.03 -0.12 0.01 0.03 -0.09 7 6 0.00 -0.07 -0.09 0.02 0.06 0.01 0.02 0.07 0.02 8 1 0.15 0.35 0.06 -0.02 -0.06 -0.03 0.00 -0.12 -0.01 9 1 -0.29 -0.17 0.28 0.18 0.05 -0.06 0.20 0.09 -0.11 10 6 0.03 -0.03 0.00 -0.02 -0.02 -0.01 -0.03 -0.01 0.01 11 1 0.02 0.00 0.16 -0.01 -0.01 -0.11 -0.02 -0.03 -0.18 12 1 -0.12 0.11 -0.07 0.06 -0.01 0.01 0.13 -0.01 0.05 13 6 0.01 0.00 0.07 0.03 -0.07 0.06 0.02 -0.06 0.04 14 1 0.14 -0.12 -0.20 0.26 -0.14 -0.20 0.20 -0.11 -0.15 15 1 -0.17 0.23 -0.07 -0.16 0.16 -0.08 -0.09 0.12 -0.05 16 6 0.00 0.02 0.05 0.02 -0.06 0.08 0.02 -0.06 0.04 17 1 0.16 0.07 -0.15 0.11 0.01 -0.10 0.03 -0.03 -0.03 18 1 -0.17 -0.13 -0.05 -0.13 -0.20 -0.02 -0.05 -0.09 0.00 19 6 -0.01 0.01 0.00 0.00 -0.07 0.01 -0.08 -0.02 -0.07 20 1 0.02 -0.03 -0.01 -0.22 0.07 0.11 0.16 -0.36 -0.15 21 1 0.00 0.02 0.04 -0.03 -0.10 -0.25 0.04 0.07 0.33 22 6 -0.01 0.00 0.00 0.03 -0.05 0.04 -0.02 0.05 -0.05 23 1 0.03 0.00 0.00 -0.29 -0.04 0.03 0.30 0.05 -0.01 24 1 -0.02 -0.03 0.03 0.11 0.19 -0.14 -0.13 -0.14 0.21 25 6 0.01 0.00 0.00 -0.03 0.01 -0.02 0.06 0.00 0.03 26 1 -0.02 -0.02 0.02 0.09 0.10 -0.11 -0.15 -0.06 0.21 27 1 -0.01 0.02 -0.03 0.02 -0.09 0.08 -0.07 0.08 -0.17 28 6 0.01 -0.01 0.00 -0.06 0.05 0.01 0.03 -0.04 0.01 29 1 -0.03 -0.04 -0.03 0.14 0.22 0.17 -0.16 -0.20 0.00 30 1 -0.03 0.05 0.02 0.09 -0.19 -0.02 -0.05 0.19 -0.06 22 23 24 A A A Frequencies -- 868.1093 890.5057 902.3027 Red. masses -- 1.5368 2.7151 1.6634 Frc consts -- 0.6824 1.2686 0.7979 IR Inten -- 29.6240 18.1328 46.7904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.04 -0.08 -0.07 0.05 -0.07 -0.09 0.06 2 6 0.04 -0.01 -0.09 -0.02 0.01 0.02 -0.03 0.02 0.03 3 6 0.00 0.03 0.09 0.01 -0.01 -0.02 0.03 -0.02 -0.03 4 6 0.02 0.00 -0.05 0.03 -0.03 0.01 0.03 -0.01 0.02 5 1 0.19 0.27 -0.15 0.24 0.33 -0.21 0.42 0.45 -0.38 6 1 -0.15 0.17 0.47 0.04 -0.05 -0.15 0.06 -0.06 -0.21 7 6 0.01 0.01 -0.02 -0.01 -0.02 0.00 -0.01 -0.03 0.00 8 1 0.19 -0.05 0.10 -0.06 0.03 -0.03 -0.08 0.05 -0.04 9 1 -0.09 0.05 -0.05 0.00 -0.04 0.04 -0.02 -0.06 0.06 10 6 -0.08 0.02 0.06 0.04 0.00 -0.01 0.06 0.00 -0.02 11 1 -0.04 -0.08 -0.35 0.02 0.02 0.14 0.03 0.03 0.20 12 1 0.32 0.04 0.16 -0.11 -0.01 -0.05 -0.14 0.01 -0.07 13 6 -0.01 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.03 0.00 14 1 -0.03 -0.01 0.01 -0.03 0.03 0.03 -0.04 0.04 0.03 15 1 0.16 0.06 0.05 -0.03 -0.03 0.00 -0.04 -0.03 0.00 16 6 0.02 -0.05 -0.06 -0.01 0.01 0.00 -0.02 -0.01 0.00 17 1 -0.18 -0.10 0.19 0.03 -0.01 0.00 0.01 -0.03 0.01 18 1 0.23 0.17 0.06 -0.06 0.01 -0.02 -0.07 0.02 -0.02 19 6 -0.02 0.01 0.00 -0.05 0.03 0.15 0.02 0.05 -0.04 20 1 -0.04 -0.03 0.03 -0.09 0.17 0.13 0.20 -0.03 -0.13 21 1 0.02 0.03 0.02 -0.24 -0.09 0.11 0.11 0.12 0.11 22 6 -0.01 -0.02 0.01 0.10 0.14 -0.06 -0.07 -0.09 0.00 23 1 -0.07 -0.02 0.01 0.17 0.24 0.16 -0.04 -0.14 -0.11 24 1 0.00 0.03 0.00 0.02 -0.03 0.04 -0.07 -0.03 0.05 25 6 0.02 0.00 -0.02 0.10 0.01 -0.22 0.04 0.00 0.07 26 1 -0.03 0.01 0.03 -0.08 -0.02 0.00 -0.06 0.02 0.15 27 1 -0.03 0.03 -0.10 -0.10 -0.10 -0.40 -0.03 0.12 -0.08 28 6 0.00 0.02 0.01 -0.07 -0.11 0.07 0.02 0.08 -0.03 29 1 -0.01 0.01 0.04 -0.07 -0.13 0.29 0.00 0.05 0.02 30 1 0.01 0.05 -0.03 0.00 -0.11 0.00 0.09 0.17 -0.23 25 26 27 A A A Frequencies -- 928.7122 933.5648 939.8725 Red. masses -- 1.6115 1.8413 2.1113 Frc consts -- 0.8189 0.9455 1.0988 IR Inten -- 14.8600 2.0480 11.6726 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.01 -0.01 -0.02 0.01 -0.02 0.02 -0.02 2 6 -0.01 0.03 -0.02 0.07 -0.10 -0.03 -0.03 0.08 -0.14 3 6 0.03 0.00 0.02 0.01 -0.03 -0.05 0.03 0.02 0.02 4 6 0.02 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.01 -0.02 5 1 0.00 -0.29 0.00 0.08 0.07 -0.08 -0.06 0.05 0.05 6 1 -0.03 0.04 0.04 -0.07 0.06 0.42 -0.18 0.22 0.33 7 6 -0.01 -0.03 0.00 -0.03 0.00 0.08 -0.01 0.03 0.07 8 1 0.01 0.00 0.01 -0.01 -0.28 0.05 -0.01 -0.23 0.04 9 1 -0.03 -0.04 0.04 0.09 0.08 -0.15 0.07 0.09 -0.13 10 6 0.03 0.00 0.01 -0.09 -0.01 -0.06 0.16 0.01 0.02 11 1 0.02 0.00 0.08 -0.07 0.06 -0.19 0.12 0.18 0.39 12 1 -0.03 -0.02 -0.01 0.01 -0.26 0.02 -0.19 -0.24 -0.04 13 6 -0.01 0.03 -0.03 0.00 0.04 -0.06 0.02 0.02 -0.08 14 1 -0.07 0.08 0.09 0.00 0.17 0.15 -0.03 0.20 0.23 15 1 0.03 -0.07 0.02 -0.10 -0.26 -0.03 -0.02 -0.32 0.01 16 6 -0.01 -0.01 0.00 0.04 0.13 0.11 -0.09 -0.12 0.05 17 1 -0.06 0.00 0.01 0.31 0.24 -0.32 -0.14 -0.11 0.08 18 1 0.03 -0.04 0.02 -0.16 -0.27 -0.04 -0.03 -0.18 0.05 19 6 -0.13 0.03 -0.02 0.00 0.02 0.00 0.02 -0.04 -0.01 20 1 -0.03 -0.38 0.00 0.04 0.02 -0.02 -0.04 0.01 0.02 21 1 0.08 0.16 0.29 0.00 0.02 0.03 -0.01 -0.05 -0.08 22 6 0.08 -0.02 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.01 23 1 -0.08 -0.13 -0.16 0.01 -0.02 -0.02 -0.01 0.04 0.07 24 1 0.03 0.26 0.13 -0.01 0.00 0.01 -0.01 -0.04 -0.03 25 6 0.03 -0.06 -0.01 0.01 0.00 0.01 -0.01 0.02 0.00 26 1 0.01 0.21 0.12 -0.01 0.01 0.03 0.00 -0.05 -0.04 27 1 -0.10 -0.22 -0.14 -0.02 0.00 -0.04 0.03 0.05 0.05 28 6 -0.09 0.05 -0.04 -0.01 0.01 -0.01 0.02 -0.02 0.02 29 1 0.20 0.27 0.19 0.01 0.01 0.03 -0.05 -0.07 -0.03 30 1 0.13 -0.33 -0.07 0.02 0.01 -0.05 -0.04 0.07 0.04 28 29 30 A A A Frequencies -- 971.3841 1012.1278 1019.0392 Red. masses -- 2.2427 2.6163 1.6440 Frc consts -- 1.2468 1.5791 1.0059 IR Inten -- 17.8014 1.3570 1.9835 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.03 -0.01 0.00 -0.04 0.05 0.07 -0.03 2 6 0.00 -0.10 -0.03 0.00 0.02 -0.01 0.01 -0.02 0.00 3 6 -0.06 -0.02 0.02 -0.04 0.03 0.00 0.01 0.00 0.02 4 6 0.00 -0.02 0.01 -0.01 -0.03 -0.05 0.05 0.01 -0.07 5 1 0.08 -0.03 -0.05 -0.01 0.08 -0.02 -0.05 -0.19 0.03 6 1 -0.24 -0.10 0.18 0.07 0.06 0.02 -0.04 -0.02 0.04 7 6 -0.02 0.17 0.00 0.02 -0.01 0.01 -0.02 0.01 -0.01 8 1 -0.12 -0.07 -0.08 0.05 -0.01 0.03 -0.02 0.01 -0.01 9 1 -0.02 0.32 -0.35 0.04 -0.03 0.04 -0.08 0.03 -0.04 10 6 0.11 0.00 0.05 -0.02 0.01 -0.01 0.01 0.01 0.01 11 1 0.07 0.11 0.20 -0.01 0.02 -0.04 0.01 0.05 0.01 12 1 -0.09 -0.03 -0.02 0.02 -0.01 0.01 0.00 0.01 0.01 13 6 0.02 -0.16 0.04 0.02 0.01 0.00 0.00 -0.02 0.00 14 1 -0.13 -0.43 -0.29 0.12 0.07 0.03 -0.08 -0.07 -0.03 15 1 -0.10 0.10 -0.05 0.00 -0.01 0.00 0.02 0.01 0.00 16 6 -0.04 0.10 -0.05 -0.01 -0.04 0.01 -0.01 0.02 -0.01 17 1 -0.15 0.16 -0.11 0.03 -0.07 0.05 -0.04 0.04 -0.01 18 1 -0.12 0.14 -0.07 0.02 -0.01 0.02 0.00 0.02 0.00 19 6 0.00 0.06 0.03 -0.04 -0.01 0.17 0.05 -0.09 -0.01 20 1 0.05 0.03 0.00 0.07 0.28 0.01 0.21 0.24 -0.16 21 1 0.02 0.07 0.08 -0.42 -0.25 0.13 -0.27 -0.26 -0.02 22 6 0.03 0.00 -0.01 0.08 0.04 -0.16 -0.10 -0.01 -0.01 23 1 0.02 -0.05 -0.09 0.31 -0.08 -0.27 0.04 0.06 0.12 24 1 0.02 0.03 0.00 -0.01 -0.18 -0.02 -0.13 -0.14 0.10 25 6 0.00 -0.03 0.00 -0.06 -0.14 0.13 0.07 0.02 0.04 26 1 0.02 0.03 0.00 -0.01 -0.12 0.04 -0.10 0.02 0.21 27 1 -0.01 -0.06 -0.01 -0.10 -0.39 0.09 -0.05 0.05 -0.13 28 6 0.00 0.02 -0.03 0.06 0.16 -0.04 -0.10 0.03 0.03 29 1 0.06 0.07 -0.09 0.03 0.12 -0.12 -0.03 0.01 0.54 30 1 0.00 -0.05 0.03 0.03 0.15 -0.05 0.18 -0.03 -0.36 31 32 33 A A A Frequencies -- 1030.8678 1059.7805 1066.6822 Red. masses -- 1.8252 1.3304 1.4705 Frc consts -- 1.1428 0.8804 0.9858 IR Inten -- 16.6152 3.3169 1.7578 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.01 0.00 0.00 0.03 0.00 0.01 2 6 0.10 -0.03 0.04 -0.01 -0.01 -0.05 0.02 -0.03 -0.06 3 6 -0.02 0.08 -0.01 -0.06 0.01 0.03 -0.02 0.01 0.06 4 6 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.01 5 1 0.03 -0.02 -0.01 -0.07 0.06 0.09 0.06 -0.14 -0.06 6 1 0.33 0.10 0.07 -0.01 0.04 0.06 0.00 0.04 0.11 7 6 -0.06 -0.10 0.04 0.01 0.02 0.05 -0.02 0.00 0.08 8 1 -0.02 -0.07 0.03 -0.11 -0.05 -0.05 -0.24 -0.08 -0.10 9 1 -0.15 -0.02 -0.01 0.25 -0.04 0.05 0.28 -0.07 0.06 10 6 -0.02 0.10 -0.06 -0.01 -0.04 -0.05 0.00 -0.03 -0.09 11 1 0.01 0.62 -0.12 -0.02 -0.17 0.06 -0.01 -0.08 0.09 12 1 -0.03 -0.09 -0.02 -0.09 0.02 -0.07 -0.16 0.04 -0.12 13 6 0.08 -0.06 0.03 -0.01 0.04 0.05 -0.02 0.04 0.08 14 1 0.40 0.07 -0.04 0.12 0.05 -0.01 0.14 0.03 -0.05 15 1 -0.18 0.01 -0.08 -0.08 0.08 -0.01 -0.16 0.14 -0.03 16 6 -0.10 -0.03 -0.04 0.03 -0.02 -0.03 0.04 0.00 -0.07 17 1 -0.23 0.00 0.03 0.21 -0.18 0.13 0.15 -0.16 0.14 18 1 -0.18 0.18 -0.06 -0.04 0.15 -0.03 -0.08 0.26 -0.06 19 6 -0.01 0.00 -0.01 0.03 0.02 -0.02 0.00 0.00 0.01 20 1 0.06 -0.01 -0.05 0.38 0.23 -0.26 -0.32 -0.17 0.22 21 1 -0.01 -0.01 0.04 -0.23 -0.11 0.20 0.20 0.10 -0.17 22 6 0.00 -0.01 0.01 -0.01 -0.02 0.04 -0.01 0.03 -0.02 23 1 -0.03 0.00 0.02 -0.05 -0.05 -0.02 0.05 0.03 0.00 24 1 0.00 0.04 0.03 -0.02 0.10 0.10 -0.01 -0.08 -0.06 25 6 0.01 0.01 -0.01 0.04 0.01 -0.02 -0.02 -0.02 0.01 26 1 0.01 0.05 0.01 0.02 0.15 0.07 -0.03 -0.12 -0.03 27 1 0.00 0.02 -0.02 0.00 0.04 -0.08 0.00 0.02 0.03 28 6 -0.01 -0.02 0.00 -0.03 -0.02 -0.01 0.00 0.02 0.00 29 1 0.04 0.04 -0.06 0.12 0.16 -0.22 -0.09 -0.11 0.24 30 1 -0.02 -0.07 0.06 -0.12 -0.21 0.31 0.12 0.13 -0.29 34 35 36 A A A Frequencies -- 1089.6180 1106.4622 1110.0409 Red. masses -- 2.3022 1.4154 2.2374 Frc consts -- 1.6104 1.0210 1.6243 IR Inten -- 5.6323 1.9719 0.7359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.05 -0.01 0.04 -0.04 0.01 -0.01 2 6 0.02 -0.02 -0.01 -0.07 0.03 0.02 0.02 0.00 0.01 3 6 0.03 -0.01 0.02 -0.09 0.01 0.00 0.06 -0.01 0.03 4 6 0.03 0.03 -0.01 -0.03 -0.04 -0.01 0.02 0.00 0.01 5 1 -0.06 0.05 0.06 0.03 -0.10 0.03 -0.03 0.10 0.01 6 1 -0.02 0.00 0.05 -0.02 -0.01 -0.11 -0.05 -0.04 -0.01 7 6 -0.03 -0.01 0.02 0.07 0.03 -0.04 -0.02 -0.01 -0.01 8 1 -0.15 0.01 -0.07 0.44 -0.10 0.23 -0.04 0.00 -0.02 9 1 0.07 -0.04 0.04 -0.18 0.13 -0.13 -0.03 -0.01 0.00 10 6 0.00 0.00 -0.02 -0.01 -0.02 0.02 0.00 0.00 0.00 11 1 0.00 0.00 0.03 0.00 -0.05 -0.03 0.00 0.13 -0.01 12 1 -0.05 0.06 -0.04 0.07 -0.26 0.07 -0.02 -0.07 0.00 13 6 -0.01 0.01 0.02 0.02 0.00 -0.01 -0.01 0.01 0.00 14 1 -0.06 -0.04 -0.03 0.25 0.14 0.07 -0.13 -0.06 -0.02 15 1 0.01 0.07 0.01 -0.20 -0.17 -0.06 0.00 0.02 0.00 16 6 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 17 1 -0.05 0.03 -0.01 0.27 -0.18 0.09 0.06 -0.03 0.02 18 1 0.04 0.02 0.01 -0.23 0.16 -0.08 -0.08 0.08 -0.03 19 6 -0.13 0.02 0.04 0.01 0.06 0.01 0.01 -0.01 -0.11 20 1 0.30 0.02 -0.24 0.09 0.05 -0.04 0.14 -0.04 -0.15 21 1 -0.13 0.01 0.19 0.04 0.07 0.04 -0.38 -0.19 0.41 22 6 0.09 -0.15 -0.08 0.01 -0.01 0.01 0.05 0.07 0.18 23 1 -0.27 0.02 0.14 -0.04 -0.03 -0.03 -0.12 -0.02 0.03 24 1 0.14 0.04 -0.20 0.05 0.00 -0.09 0.12 0.14 -0.05 25 6 -0.05 0.18 0.03 -0.02 0.02 -0.02 -0.13 -0.13 -0.08 26 1 0.13 0.21 -0.14 0.04 0.07 -0.05 0.06 0.03 -0.19 27 1 -0.01 -0.33 0.20 0.01 0.00 0.03 0.02 -0.05 0.11 28 6 0.04 -0.09 0.08 0.00 -0.03 -0.01 0.08 0.07 -0.02 29 1 -0.08 -0.17 0.06 -0.06 -0.11 0.16 -0.25 -0.31 0.34 30 1 0.08 0.32 -0.29 0.11 0.09 -0.27 0.02 0.18 -0.06 37 38 39 A A A Frequencies -- 1116.5908 1126.8868 1154.2523 Red. masses -- 1.5063 1.2741 1.1543 Frc consts -- 1.1065 0.9532 0.9061 IR Inten -- 5.2499 3.2879 0.1119 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.06 0.02 -0.01 0.03 0.00 -0.01 -0.01 2 6 -0.02 -0.01 -0.03 0.00 0.00 -0.02 0.01 0.00 0.00 3 6 -0.09 0.02 -0.07 -0.04 0.00 -0.01 0.01 0.00 0.00 4 6 -0.05 -0.06 0.00 -0.02 -0.02 0.00 -0.01 -0.02 0.00 5 1 0.04 -0.07 0.03 0.02 -0.03 0.02 -0.09 0.16 0.14 6 1 0.17 0.14 0.11 -0.05 -0.01 0.01 0.02 0.01 0.00 7 6 0.03 -0.01 0.05 0.03 0.03 -0.04 -0.01 0.00 0.00 8 1 -0.14 0.07 -0.07 -0.10 0.18 -0.12 -0.01 -0.01 0.00 9 1 0.18 -0.05 0.07 0.41 -0.20 0.23 -0.03 0.01 -0.01 10 6 -0.01 0.04 0.00 -0.03 -0.04 0.02 0.00 0.00 0.00 11 1 -0.01 -0.27 0.01 0.00 0.44 -0.15 0.00 0.01 0.00 12 1 0.04 0.35 -0.04 0.06 -0.31 0.09 -0.01 0.02 -0.01 13 6 0.03 -0.03 0.00 0.06 0.03 -0.01 -0.01 0.00 0.00 14 1 0.20 0.06 0.02 -0.29 -0.15 -0.04 -0.04 -0.02 -0.01 15 1 0.12 0.02 0.03 0.34 0.14 0.09 0.01 0.01 0.00 16 6 -0.03 -0.02 0.03 -0.08 -0.01 0.03 0.01 0.00 0.00 17 1 -0.31 0.19 -0.12 0.14 -0.11 0.06 0.01 -0.01 0.01 18 1 0.34 -0.30 0.12 -0.12 -0.04 0.00 0.00 0.00 0.00 19 6 0.03 0.06 0.00 0.01 0.03 0.01 0.06 -0.02 0.01 20 1 0.13 0.13 -0.07 0.02 0.02 0.00 -0.09 0.04 0.09 21 1 0.03 0.05 0.07 0.04 0.04 -0.02 0.09 0.00 -0.12 22 6 0.01 0.02 0.04 0.00 0.00 0.00 -0.06 0.02 0.01 23 1 0.00 -0.04 -0.05 0.02 -0.03 -0.04 0.17 -0.19 -0.33 24 1 0.05 0.02 -0.08 0.01 0.00 -0.02 -0.18 0.21 0.38 25 6 -0.02 -0.02 -0.03 0.00 0.01 0.00 -0.02 0.02 -0.03 26 1 0.04 0.05 -0.05 0.01 0.02 -0.01 0.12 0.50 0.02 27 1 0.02 0.07 0.01 0.01 0.04 0.00 -0.11 -0.42 -0.02 28 6 0.00 -0.02 -0.03 -0.01 -0.02 -0.01 0.03 -0.03 0.01 29 1 -0.08 -0.12 0.16 0.00 -0.01 0.02 -0.04 -0.09 0.02 30 1 0.11 0.04 -0.25 0.04 0.00 -0.10 0.02 0.10 -0.08 40 41 42 A A A Frequencies -- 1158.3891 1166.2128 1177.6099 Red. masses -- 1.1461 1.1799 1.3706 Frc consts -- 0.9061 0.9455 1.1199 IR Inten -- 0.5255 1.2243 0.6315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.04 2 6 -0.01 0.00 0.00 -0.03 -0.02 -0.01 -0.01 0.02 0.01 3 6 -0.01 0.00 -0.01 0.02 -0.04 0.01 0.01 -0.02 -0.01 4 6 0.00 0.01 0.01 0.01 0.00 0.00 -0.02 -0.01 0.00 5 1 0.03 -0.03 -0.04 -0.01 0.00 -0.02 -0.09 0.14 0.17 6 1 -0.03 -0.01 -0.01 -0.34 -0.18 -0.05 -0.03 -0.01 -0.02 7 6 0.01 0.01 0.00 0.03 0.01 -0.04 0.01 0.00 0.01 8 1 -0.01 0.02 -0.01 -0.09 0.15 -0.10 0.31 -0.18 0.20 9 1 0.05 -0.02 0.03 0.26 -0.17 0.21 0.00 0.02 -0.03 10 6 0.00 0.00 0.01 -0.01 -0.02 0.06 0.01 -0.02 -0.08 11 1 0.00 -0.01 -0.01 0.00 0.08 -0.01 0.01 0.38 0.01 12 1 0.02 -0.02 0.02 0.09 -0.22 0.12 -0.12 -0.28 -0.06 13 6 0.01 0.00 0.00 0.00 0.01 0.02 -0.08 0.04 0.09 14 1 0.06 0.04 0.02 0.38 0.25 0.12 -0.16 -0.12 -0.07 15 1 -0.01 -0.01 0.00 -0.34 -0.15 -0.08 -0.17 0.16 0.01 16 6 -0.01 0.00 0.00 0.00 0.04 -0.05 0.06 0.00 -0.03 17 1 -0.03 0.02 -0.01 -0.33 0.21 -0.11 -0.18 0.07 0.00 18 1 -0.01 0.00 0.00 0.10 0.05 0.00 0.51 -0.23 0.13 19 6 0.01 0.02 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 20 1 0.02 0.01 -0.03 0.00 0.02 0.00 0.02 0.05 -0.01 21 1 0.12 0.09 -0.05 0.00 -0.02 0.00 0.01 0.01 0.01 22 6 -0.05 0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.00 23 1 -0.14 0.33 0.49 0.02 -0.05 -0.07 0.01 0.03 0.03 24 1 0.03 -0.25 -0.25 -0.02 0.05 0.07 0.02 -0.05 -0.08 25 6 0.03 -0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.01 26 1 0.05 0.28 0.13 -0.01 -0.02 -0.01 0.02 0.04 0.01 27 1 -0.16 -0.54 -0.10 0.01 0.01 0.01 0.00 0.06 -0.02 28 6 0.03 0.02 -0.01 0.00 0.01 0.02 -0.01 -0.02 -0.04 29 1 0.04 0.03 -0.13 -0.01 -0.01 0.06 0.01 0.01 -0.07 30 1 0.01 0.01 0.01 -0.03 0.01 0.06 0.04 -0.03 -0.12 43 44 45 A A A Frequencies -- 1183.7563 1198.6104 1213.1301 Red. masses -- 1.5530 1.4275 1.5097 Frc consts -- 1.2822 1.2084 1.3090 IR Inten -- 0.8265 1.0914 1.5011 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.13 0.01 -0.01 -0.02 0.00 -0.01 -0.05 2 6 0.03 0.00 0.00 0.03 0.00 -0.01 -0.04 0.01 -0.02 3 6 0.05 0.01 0.03 -0.04 0.04 -0.02 0.01 -0.04 0.03 4 6 -0.01 0.03 0.00 -0.01 -0.03 0.00 -0.02 -0.06 0.00 5 1 -0.21 0.39 0.44 0.04 -0.10 -0.08 -0.12 0.12 0.13 6 1 -0.02 -0.02 0.01 0.39 0.20 0.06 -0.11 -0.04 -0.02 7 6 -0.02 0.00 -0.02 0.00 0.01 -0.04 0.03 -0.05 0.05 8 1 -0.22 0.12 -0.15 -0.35 0.28 -0.26 0.21 -0.04 0.17 9 1 -0.05 -0.02 0.03 -0.09 0.04 -0.03 0.33 -0.17 0.18 10 6 0.00 0.01 0.05 0.01 0.03 0.08 0.01 0.11 0.01 11 1 0.00 -0.07 0.01 0.01 0.16 -0.01 0.01 0.27 -0.05 12 1 0.04 0.03 0.05 0.03 -0.23 0.11 0.06 0.49 -0.04 13 6 -0.01 -0.02 -0.03 -0.10 -0.03 -0.01 -0.04 -0.07 -0.06 14 1 0.04 0.06 0.04 -0.12 -0.05 0.00 -0.22 -0.13 -0.05 15 1 -0.10 -0.13 -0.04 -0.35 -0.23 -0.07 -0.23 -0.20 -0.10 16 6 0.02 0.00 0.00 0.10 -0.03 0.00 0.04 0.02 0.00 17 1 0.06 -0.02 0.01 0.23 -0.16 0.10 0.12 -0.05 0.02 18 1 -0.16 0.10 -0.05 0.22 -0.14 0.04 -0.14 0.05 -0.06 19 6 -0.01 -0.02 0.00 0.00 0.02 0.00 0.02 0.05 -0.01 20 1 -0.08 -0.04 0.04 0.04 0.04 -0.02 -0.08 -0.02 0.06 21 1 -0.12 -0.07 0.07 0.06 0.05 -0.01 -0.03 0.03 0.09 22 6 0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 23 1 0.02 0.05 0.04 0.00 0.00 0.00 0.01 -0.05 -0.07 24 1 0.04 -0.11 -0.13 0.01 0.00 -0.02 0.06 -0.13 -0.20 25 6 0.01 -0.03 0.01 0.00 0.01 0.00 0.02 0.02 0.01 26 1 0.05 0.11 0.01 -0.01 -0.02 0.00 0.00 0.02 0.04 27 1 0.03 0.18 -0.02 -0.01 -0.03 0.00 0.00 0.01 -0.02 28 6 -0.03 -0.06 -0.12 0.00 0.01 0.02 -0.02 0.01 0.02 29 1 0.05 0.05 -0.29 -0.01 -0.01 0.07 0.02 0.04 0.11 30 1 0.14 -0.04 -0.39 -0.02 0.00 0.07 -0.04 0.00 0.07 46 47 48 A A A Frequencies -- 1218.8494 1223.2082 1231.6061 Red. masses -- 1.3061 1.2085 1.3971 Frc consts -- 1.1432 1.0654 1.2486 IR Inten -- 3.6383 4.7046 1.1708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.02 0.04 -0.03 0.04 0.10 2 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 3 6 0.01 -0.01 0.01 -0.02 -0.01 0.00 -0.03 -0.01 -0.01 4 6 0.00 0.00 -0.02 0.01 0.06 -0.01 0.02 0.10 0.00 5 1 -0.01 0.06 0.04 0.10 -0.12 -0.10 0.27 -0.38 -0.36 6 1 -0.04 -0.02 -0.01 -0.04 -0.01 -0.01 -0.03 -0.01 -0.01 7 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 8 1 0.02 -0.02 0.02 0.11 -0.01 0.08 0.09 0.00 0.06 9 1 0.03 -0.02 0.03 0.15 -0.06 0.06 0.12 -0.04 0.03 10 6 0.00 0.01 0.00 0.00 0.03 0.01 0.00 0.00 0.01 11 1 0.00 0.03 -0.01 0.01 0.10 -0.01 0.00 0.07 -0.01 12 1 0.00 0.07 -0.01 0.03 0.19 -0.01 0.03 0.15 -0.01 13 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 -0.01 0.00 14 1 -0.04 -0.01 0.00 -0.08 -0.05 -0.02 -0.04 -0.04 -0.02 15 1 -0.02 -0.02 -0.01 -0.14 -0.11 -0.04 -0.16 -0.11 -0.04 16 6 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 -0.01 17 1 0.00 -0.01 0.03 0.09 -0.05 0.02 0.12 -0.05 0.01 18 1 -0.09 0.02 -0.04 0.02 -0.03 0.00 0.16 -0.07 0.05 19 6 -0.07 -0.04 0.06 -0.02 -0.06 0.01 0.01 -0.04 -0.01 20 1 0.33 0.05 -0.21 0.21 0.08 -0.15 -0.20 -0.11 0.13 21 1 0.30 0.14 -0.36 0.13 0.03 -0.16 -0.31 -0.20 0.11 22 6 0.02 0.01 -0.05 0.02 0.02 0.03 -0.01 -0.02 -0.04 23 1 0.03 0.11 0.14 -0.05 0.10 0.16 0.02 -0.03 -0.07 24 1 -0.04 0.08 0.09 -0.11 0.27 0.41 -0.01 -0.08 -0.06 25 6 -0.03 -0.03 0.02 -0.03 -0.03 -0.03 0.00 0.01 0.02 26 1 0.07 0.26 0.03 -0.09 -0.35 -0.09 0.15 0.39 0.01 27 1 0.07 0.21 0.08 -0.04 -0.15 0.00 0.02 0.11 0.00 28 6 0.03 0.03 -0.09 0.00 -0.01 0.01 0.05 -0.04 -0.04 29 1 -0.22 -0.28 0.32 0.07 0.10 -0.32 -0.06 -0.13 -0.07 30 1 -0.06 -0.26 0.27 0.11 0.12 -0.29 -0.01 -0.08 0.10 49 50 51 A A A Frequencies -- 1260.6972 1266.0068 1268.3510 Red. masses -- 1.7384 1.1277 1.1785 Frc consts -- 1.6278 1.0649 1.1170 IR Inten -- 2.7584 59.4312 2.8893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.01 2 6 -0.08 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 3 6 0.00 -0.04 0.02 0.00 0.01 0.00 0.00 0.01 0.00 4 6 0.00 0.03 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 5 1 0.07 -0.12 -0.10 -0.04 0.07 0.06 -0.03 0.06 0.04 6 1 0.11 0.08 0.01 0.01 0.01 0.00 -0.02 -0.02 0.00 7 6 0.05 -0.08 0.04 -0.05 -0.02 0.00 -0.07 -0.04 0.01 8 1 0.07 0.33 0.06 0.12 0.34 0.11 0.16 0.48 0.15 9 1 0.21 0.04 -0.21 0.22 0.09 -0.30 0.30 0.14 -0.44 10 6 0.02 0.13 -0.04 0.00 -0.03 0.00 0.00 -0.04 0.02 11 1 0.00 -0.10 0.05 0.00 0.02 0.08 0.00 -0.06 -0.06 12 1 -0.03 -0.45 0.05 0.06 0.05 0.02 -0.06 0.06 -0.02 13 6 -0.10 -0.06 -0.01 0.01 0.01 0.00 0.04 0.02 0.01 14 1 0.05 0.06 0.05 -0.05 0.02 0.05 0.01 0.04 0.06 15 1 0.32 0.30 0.07 -0.08 0.00 -0.03 -0.09 0.00 -0.04 16 6 0.10 -0.01 0.03 -0.05 -0.06 0.02 -0.01 0.05 -0.03 17 1 -0.23 0.18 -0.09 0.28 0.14 -0.47 -0.12 -0.16 0.37 18 1 -0.32 0.17 -0.10 0.30 0.46 0.19 -0.09 -0.40 -0.10 19 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.03 0.01 -0.01 0.00 0.01 -0.01 -0.03 0.01 21 1 -0.05 -0.05 0.03 0.03 0.02 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 -0.03 -0.01 -0.02 0.03 0.03 0.05 -0.03 0.00 0.00 24 1 -0.02 -0.03 0.03 0.00 0.06 0.01 -0.01 -0.03 0.01 25 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.06 0.02 -0.01 -0.03 -0.01 0.01 -0.02 -0.01 27 1 0.03 0.02 0.03 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 28 6 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 29 1 0.00 0.00 -0.08 -0.02 -0.02 0.04 0.00 0.00 0.02 30 1 0.02 0.01 -0.02 -0.01 -0.02 0.02 -0.01 0.00 0.01 52 53 54 A A A Frequencies -- 1275.3302 1278.6233 1285.9940 Red. masses -- 1.0936 1.1182 1.2391 Frc consts -- 1.0480 1.0771 1.2073 IR Inten -- 17.9044 4.5128 7.9747 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 3 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 4 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 5 1 0.00 -0.03 -0.01 0.02 -0.03 -0.03 -0.05 0.10 0.10 6 1 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.04 0.03 0.00 7 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 8 1 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.01 -0.01 9 1 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.02 10 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 11 1 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.01 -0.02 0.09 12 1 0.00 -0.03 0.00 -0.02 0.00 -0.01 0.10 -0.04 0.04 13 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.01 0.01 0.00 0.00 0.01 0.01 0.03 -0.04 -0.06 15 1 0.02 0.02 0.01 0.00 0.01 0.00 0.03 -0.05 0.02 16 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 -0.01 17 1 -0.01 0.00 0.02 -0.02 0.00 0.03 0.00 -0.03 0.06 18 1 -0.03 -0.01 -0.01 -0.01 -0.03 -0.01 -0.01 -0.07 -0.01 19 6 0.00 0.02 0.01 -0.01 0.02 0.02 0.04 0.00 -0.04 20 1 0.06 -0.12 -0.01 0.07 -0.14 -0.01 -0.31 0.25 0.15 21 1 -0.07 -0.04 -0.10 -0.11 -0.06 -0.11 0.03 0.05 0.41 22 6 -0.04 -0.03 0.01 -0.05 -0.04 0.02 0.00 -0.07 -0.05 23 1 0.37 0.07 0.14 0.52 0.03 0.10 0.05 0.15 0.25 24 1 0.10 0.35 -0.17 0.16 0.41 -0.33 -0.04 0.27 0.18 25 6 -0.01 -0.01 0.06 0.01 0.00 -0.06 0.00 0.05 0.03 26 1 0.35 -0.07 -0.41 -0.29 0.00 0.30 -0.05 -0.24 -0.05 27 1 -0.31 0.08 -0.44 0.22 -0.12 0.31 -0.06 -0.17 -0.02 28 6 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 0.04 -0.05 29 1 0.08 0.06 0.07 -0.04 -0.02 -0.09 -0.26 -0.25 0.01 30 1 -0.07 0.11 0.03 0.05 -0.05 -0.04 0.11 -0.36 0.07 55 56 57 A A A Frequencies -- 1289.2707 1293.3010 1296.7551 Red. masses -- 1.0976 1.2665 1.1180 Frc consts -- 1.0749 1.2481 1.1077 IR Inten -- 23.4872 5.1993 73.1541 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 0.00 -0.01 2 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 5 1 0.00 0.01 0.00 -0.03 0.07 0.05 -0.02 0.05 0.04 6 1 0.00 0.00 0.00 0.05 0.04 0.01 0.00 0.01 0.00 7 6 -0.01 -0.01 0.00 0.04 -0.01 0.02 0.01 0.00 0.00 8 1 0.01 0.07 0.01 -0.08 -0.01 -0.07 0.01 0.01 0.00 9 1 0.03 0.02 -0.06 -0.09 0.02 0.00 0.01 0.00 0.00 10 6 -0.03 -0.01 -0.05 -0.06 0.04 -0.06 0.02 0.01 0.02 11 1 -0.04 0.08 0.45 -0.06 -0.08 0.42 0.02 -0.02 -0.16 12 1 0.44 0.01 0.13 0.45 -0.10 0.14 -0.17 -0.03 -0.04 13 6 -0.04 0.05 0.02 0.07 -0.05 0.00 -0.02 0.01 0.00 14 1 0.22 -0.19 -0.42 -0.27 0.06 0.29 0.09 -0.03 -0.11 15 1 0.21 -0.43 0.18 -0.26 0.33 -0.18 0.07 -0.10 0.06 16 6 0.00 0.01 0.00 -0.04 0.03 -0.02 -0.01 0.00 0.00 17 1 -0.03 -0.01 0.04 0.07 -0.06 0.06 0.02 0.01 -0.03 18 1 -0.03 -0.04 -0.01 0.08 -0.10 0.01 0.04 0.02 0.02 19 6 -0.01 0.00 0.01 0.01 0.02 0.01 0.02 0.06 0.02 20 1 0.05 -0.06 -0.02 0.07 -0.23 -0.01 0.15 -0.44 -0.02 21 1 -0.02 -0.02 -0.07 -0.12 -0.08 -0.17 -0.27 -0.17 -0.33 22 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.02 23 1 0.00 -0.02 -0.03 -0.06 0.00 0.00 -0.15 -0.05 -0.07 24 1 0.01 -0.03 -0.03 -0.02 -0.04 0.04 -0.03 -0.12 0.07 25 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 0.04 0.01 26 1 0.00 0.03 0.02 -0.01 -0.02 0.01 0.02 -0.14 -0.08 27 1 0.02 0.02 0.01 0.00 -0.02 0.01 -0.09 -0.13 -0.10 28 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.04 0.02 29 1 0.04 0.04 0.00 -0.02 -0.02 -0.01 -0.27 -0.22 -0.20 30 1 -0.02 0.05 -0.01 0.02 -0.03 0.00 0.21 -0.36 -0.05 58 59 60 A A A Frequencies -- 1302.0558 1310.7891 1314.9345 Red. masses -- 1.3685 1.4671 1.5972 Frc consts -- 1.3669 1.4851 1.6271 IR Inten -- 3.9601 8.8533 7.0154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 2 6 0.06 0.00 0.02 -0.05 -0.03 0.00 -0.07 0.00 -0.02 3 6 0.02 0.04 0.00 -0.02 -0.04 0.01 0.03 -0.06 0.03 4 6 -0.05 -0.02 -0.03 0.01 0.01 0.01 0.02 0.02 0.00 5 1 0.08 -0.16 -0.13 -0.02 0.03 0.04 -0.02 0.01 -0.01 6 1 -0.12 -0.08 -0.01 0.54 0.27 0.07 0.31 0.17 0.04 7 6 -0.05 0.02 -0.02 -0.04 0.08 -0.05 0.05 -0.01 0.02 8 1 0.02 -0.03 0.02 0.14 -0.09 0.09 -0.03 0.05 -0.02 9 1 0.00 0.00 -0.02 0.13 -0.03 0.06 -0.02 0.02 -0.03 10 6 0.00 -0.06 -0.01 0.00 -0.11 0.02 -0.03 0.04 0.00 11 1 -0.01 0.17 0.23 0.00 0.18 0.07 -0.01 -0.24 -0.17 12 1 0.21 0.16 0.03 0.09 0.21 -0.01 -0.12 -0.15 0.00 13 6 -0.03 -0.01 -0.02 0.01 0.05 -0.01 0.12 0.08 0.04 14 1 -0.06 0.13 0.19 -0.09 0.06 0.10 -0.27 -0.26 -0.19 15 1 0.00 0.18 -0.05 -0.09 0.02 -0.05 -0.27 -0.28 -0.04 16 6 0.06 -0.04 0.02 0.07 -0.03 0.02 -0.04 0.00 -0.02 17 1 -0.10 0.04 -0.01 -0.37 0.20 -0.07 -0.18 0.09 -0.05 18 1 -0.14 0.05 -0.05 -0.28 0.13 -0.10 -0.06 0.09 -0.02 19 6 -0.02 -0.03 0.01 0.02 0.03 0.00 -0.04 -0.06 0.00 20 1 0.05 0.25 -0.07 -0.01 -0.16 0.04 0.01 0.18 -0.05 21 1 0.17 0.11 0.09 -0.15 -0.10 -0.06 0.17 0.09 0.07 22 6 -0.01 0.03 0.04 0.00 -0.02 -0.02 -0.01 0.02 0.03 23 1 0.09 -0.13 -0.21 -0.05 0.05 0.09 0.13 -0.08 -0.13 24 1 0.07 -0.10 -0.21 -0.04 0.05 0.11 0.07 -0.03 -0.19 25 6 0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 26 1 0.09 -0.01 -0.09 -0.02 -0.04 0.01 0.09 0.12 -0.04 27 1 -0.08 -0.01 -0.13 0.00 -0.03 0.02 -0.01 0.13 -0.07 28 6 0.00 0.03 0.06 0.00 -0.01 -0.03 -0.01 0.02 0.07 29 1 -0.23 -0.17 -0.30 0.04 0.02 0.08 -0.10 -0.05 -0.21 30 1 0.23 -0.30 -0.12 -0.06 0.05 0.05 0.14 -0.13 -0.10 61 62 63 A A A Frequencies -- 1332.0945 1339.4921 1342.9321 Red. masses -- 1.6978 1.6863 1.8937 Frc consts -- 1.7751 1.7826 2.0122 IR Inten -- 9.6769 16.3835 9.6929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.09 0.00 0.02 0.00 0.00 -0.01 0.00 2 6 0.02 0.01 0.00 -0.02 0.03 -0.02 -0.10 0.00 -0.03 3 6 0.02 0.02 0.00 0.01 0.01 0.00 0.01 -0.07 0.02 4 6 -0.05 0.00 -0.02 -0.05 -0.05 -0.02 0.07 0.07 0.01 5 1 0.07 -0.11 -0.06 0.04 -0.10 -0.08 -0.04 0.11 0.07 6 1 -0.15 -0.07 -0.02 -0.28 -0.11 -0.04 0.21 0.14 0.02 7 6 0.01 -0.03 0.02 0.13 -0.06 0.09 0.12 0.00 0.05 8 1 -0.07 0.06 -0.04 -0.27 0.19 -0.17 -0.13 0.09 -0.09 9 1 -0.07 0.04 -0.06 -0.33 0.22 -0.28 -0.16 0.15 -0.16 10 6 -0.02 0.02 -0.01 -0.04 -0.08 -0.01 -0.01 -0.09 0.01 11 1 -0.01 -0.09 -0.03 0.00 0.32 -0.14 0.02 0.43 -0.10 12 1 -0.02 -0.05 0.01 -0.01 0.24 -0.04 0.01 0.28 -0.05 13 6 0.05 0.05 0.02 0.02 0.05 0.00 -0.05 -0.03 -0.02 14 1 -0.23 -0.14 -0.07 -0.13 -0.04 0.00 0.30 0.19 0.08 15 1 -0.16 -0.12 -0.04 -0.09 -0.05 -0.03 0.19 0.12 0.04 16 6 0.03 -0.04 0.01 0.04 -0.04 0.01 -0.05 0.08 -0.02 17 1 -0.17 0.07 -0.02 -0.18 0.08 -0.03 0.18 -0.07 0.02 18 1 -0.10 0.06 -0.03 -0.11 0.07 -0.04 0.10 -0.05 0.03 19 6 0.00 -0.01 0.01 0.04 0.06 0.00 -0.05 -0.07 0.00 20 1 0.08 0.04 -0.05 -0.03 -0.04 0.04 0.03 0.06 -0.05 21 1 0.00 -0.01 -0.03 -0.09 -0.04 0.01 0.10 0.04 -0.01 22 6 -0.01 0.02 0.05 0.02 -0.02 -0.05 -0.02 0.03 0.05 23 1 -0.01 -0.15 -0.22 -0.08 0.13 0.19 0.10 -0.14 -0.21 24 1 0.04 -0.15 -0.12 -0.07 0.10 0.19 0.07 -0.10 -0.21 25 6 0.03 0.10 0.01 -0.02 -0.03 0.00 0.02 0.04 0.00 26 1 -0.14 -0.42 -0.02 0.03 0.14 0.02 -0.03 -0.14 -0.02 27 1 -0.11 -0.48 -0.03 0.06 0.15 0.04 -0.06 -0.16 -0.05 28 6 0.02 -0.04 -0.14 0.00 0.00 0.03 0.00 0.00 -0.03 29 1 0.08 0.00 0.24 0.00 0.02 -0.07 0.00 -0.02 0.06 30 1 -0.18 0.05 0.18 0.03 0.02 -0.05 -0.03 -0.02 0.05 64 65 66 A A A Frequencies -- 1403.4168 1625.3963 1759.0546 Red. masses -- 4.2320 9.1655 9.8017 Frc consts -- 4.9110 14.2668 17.8693 IR Inten -- 19.0658 1.0421 2.0514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.12 0.07 -0.33 0.44 0.08 0.00 0.02 0.00 2 6 0.00 0.03 -0.01 -0.01 -0.02 0.00 -0.40 -0.46 0.04 3 6 0.27 -0.15 0.14 -0.13 0.04 -0.03 0.34 0.54 -0.07 4 6 -0.23 -0.18 -0.10 0.48 -0.43 0.02 -0.03 -0.03 -0.01 5 1 0.09 -0.35 -0.24 -0.24 -0.06 -0.08 0.02 0.00 -0.03 6 1 0.45 0.23 0.06 -0.02 -0.01 0.02 0.14 -0.17 0.09 7 6 -0.05 0.01 -0.02 0.01 0.01 0.00 0.06 0.03 0.01 8 1 0.02 0.00 0.03 0.02 0.00 0.00 0.10 0.00 0.11 9 1 0.01 -0.01 0.00 0.01 0.00 0.01 0.20 -0.08 0.01 10 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 11 1 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.03 -0.02 12 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 14 1 0.21 0.09 -0.02 0.00 0.00 0.00 -0.04 -0.01 0.00 15 1 0.09 0.02 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.12 0.12 -0.07 -0.01 0.00 0.00 0.00 -0.06 0.02 17 1 0.24 -0.09 0.01 -0.02 0.00 0.00 0.14 -0.11 0.14 18 1 0.15 0.03 0.06 -0.01 -0.01 -0.01 0.10 -0.10 -0.01 19 6 0.06 0.09 0.02 -0.04 0.00 -0.03 -0.01 0.00 0.00 20 1 0.07 0.15 -0.03 -0.04 -0.09 0.01 0.00 0.00 -0.02 21 1 0.05 0.06 0.03 0.27 0.12 0.00 0.00 0.01 0.00 22 6 0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 23 1 -0.08 0.07 0.10 -0.01 0.00 0.01 0.00 0.00 0.00 24 1 -0.04 0.03 0.13 0.00 0.00 -0.02 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 26 1 -0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 27 1 0.02 -0.01 0.02 -0.01 -0.04 0.01 0.00 0.00 0.00 28 6 0.01 -0.03 -0.02 0.04 -0.02 -0.02 0.00 0.00 0.00 29 1 0.02 0.01 -0.09 -0.04 0.03 -0.30 0.00 0.00 0.00 30 1 -0.02 0.03 0.00 0.00 0.02 0.01 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 2654.4401 2662.3979 2663.1190 Red. masses -- 1.0812 1.0790 1.0795 Frc consts -- 4.4885 4.5062 4.5110 IR Inten -- 15.4145 1.5972 18.6373 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 7 6 0.00 0.00 0.00 0.01 -0.02 -0.03 0.02 -0.03 -0.05 8 1 0.00 0.00 -0.01 -0.17 -0.02 0.24 -0.33 -0.03 0.47 9 1 0.00 0.00 0.00 0.05 0.22 0.10 0.11 0.44 0.21 10 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.03 0.00 0.02 11 1 -0.02 0.00 0.00 0.16 0.00 0.02 0.26 -0.01 0.03 12 1 -0.01 0.00 0.03 0.06 -0.04 -0.21 0.09 -0.05 -0.31 13 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 0.00 0.00 14 1 -0.05 0.10 -0.07 0.06 -0.13 0.08 -0.01 0.01 -0.01 15 1 0.07 -0.04 -0.17 -0.08 0.05 0.20 0.00 0.00 -0.01 16 6 0.00 -0.03 -0.05 0.00 0.01 0.03 0.00 -0.01 -0.02 17 1 0.20 0.49 0.27 -0.10 -0.22 -0.12 0.07 0.16 0.09 18 1 -0.17 -0.07 0.43 0.11 0.04 -0.26 -0.07 -0.03 0.17 19 6 0.03 -0.02 0.02 0.02 -0.01 0.01 -0.01 0.00 -0.01 20 1 -0.14 -0.04 -0.23 -0.11 -0.03 -0.18 0.05 0.01 0.08 21 1 -0.21 0.37 -0.03 -0.11 0.19 -0.01 0.04 -0.07 0.01 22 6 -0.01 0.01 -0.01 -0.02 0.02 -0.02 0.01 -0.01 0.01 23 1 -0.01 -0.17 0.11 -0.02 -0.28 0.17 0.01 0.15 -0.09 24 1 0.21 -0.02 0.08 0.35 -0.03 0.13 -0.19 0.02 -0.07 25 6 0.01 0.00 0.00 0.03 -0.01 0.00 -0.02 0.01 0.00 26 1 -0.08 0.03 -0.08 -0.22 0.09 -0.20 0.14 -0.05 0.13 27 1 -0.07 0.01 0.05 -0.20 0.04 0.15 0.12 -0.03 -0.09 28 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 29 1 0.02 -0.02 0.00 0.09 -0.09 -0.01 -0.06 0.06 0.01 30 1 0.02 0.01 0.01 0.10 0.05 0.06 -0.07 -0.03 -0.04 70 71 72 A A A Frequencies -- 2670.0828 2676.0763 2684.0213 Red. masses -- 1.0831 1.0850 1.0898 Frc consts -- 4.5496 4.5779 4.6255 IR Inten -- 5.9526 7.8816 28.2978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 -0.01 0.04 -0.01 0.00 -0.01 0.03 -0.01 0.03 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 7 6 0.00 0.00 0.01 -0.01 0.02 0.03 0.00 0.01 0.01 8 1 0.05 0.01 -0.07 0.15 0.02 -0.21 0.07 0.01 -0.10 9 1 -0.02 -0.07 -0.03 -0.06 -0.24 -0.11 -0.03 -0.13 -0.06 10 6 0.00 0.00 0.00 -0.03 0.01 0.02 -0.03 0.00 0.02 11 1 0.03 0.00 0.00 0.31 -0.01 0.03 0.29 -0.01 0.03 12 1 0.01 -0.01 -0.04 0.10 -0.05 -0.34 0.07 -0.04 -0.25 13 6 0.00 0.01 -0.02 0.00 0.02 -0.05 0.00 -0.01 0.01 14 1 0.06 -0.13 0.09 0.16 -0.35 0.24 -0.05 0.11 -0.08 15 1 -0.07 0.04 0.18 -0.18 0.10 0.45 0.04 -0.03 -0.10 16 6 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 -0.01 17 1 -0.03 -0.07 -0.03 0.09 0.22 0.13 0.01 0.01 0.00 18 1 0.06 0.02 -0.16 -0.06 -0.03 0.15 -0.04 -0.01 0.11 19 6 0.03 -0.02 0.02 0.00 0.00 0.00 -0.03 0.02 -0.02 20 1 -0.17 -0.05 -0.28 0.03 0.01 0.06 0.14 0.04 0.24 21 1 -0.21 0.35 -0.02 0.02 -0.03 0.00 0.19 -0.33 0.02 22 6 0.00 0.01 0.00 0.01 -0.01 0.01 -0.03 0.03 -0.03 23 1 0.00 -0.08 0.05 0.01 0.12 -0.08 -0.02 -0.34 0.21 24 1 0.05 0.00 0.02 -0.13 0.01 -0.05 0.38 -0.03 0.14 25 6 -0.05 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 26 1 0.32 -0.12 0.30 -0.05 0.02 -0.05 0.00 0.01 0.00 27 1 0.33 -0.07 -0.25 -0.07 0.01 0.05 0.03 -0.01 -0.02 28 6 0.03 -0.01 0.01 -0.01 0.00 0.00 0.04 -0.01 0.01 29 1 -0.21 0.22 0.04 0.07 -0.08 -0.01 -0.21 0.22 0.04 30 1 -0.25 -0.13 -0.16 0.09 0.04 0.05 -0.25 -0.13 -0.16 73 74 75 A A A Frequencies -- 2686.0334 2692.9781 2731.0624 Red. masses -- 1.0895 1.0927 1.0490 Frc consts -- 4.6312 4.6688 4.6099 IR Inten -- 68.9442 67.6159 45.0501 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 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.01 -0.02 0.09 -0.02 0.08 0.03 -0.01 0.03 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.01 7 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.09 0.01 -0.13 0.01 0.00 -0.01 -0.03 0.00 0.05 9 1 -0.04 -0.19 -0.09 0.00 -0.01 -0.01 -0.01 -0.06 -0.03 10 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.46 -0.01 0.04 0.04 0.00 0.00 -0.04 0.00 0.00 12 1 0.10 -0.06 -0.36 0.01 0.00 -0.02 0.01 0.00 -0.02 13 6 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 14 1 -0.15 0.34 -0.23 -0.02 0.04 -0.03 0.04 -0.09 0.07 15 1 0.13 -0.08 -0.31 0.01 -0.01 -0.03 0.00 0.00 -0.01 16 6 0.00 0.01 0.02 0.00 0.00 0.01 0.03 0.04 -0.03 17 1 -0.07 -0.16 -0.09 -0.02 -0.03 -0.02 -0.18 -0.45 -0.30 18 1 0.05 0.02 -0.11 0.02 0.01 -0.05 -0.24 -0.06 0.66 19 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 0.02 20 1 -0.09 -0.03 -0.16 -0.06 -0.02 -0.10 -0.18 -0.04 -0.29 21 1 -0.10 0.17 -0.01 -0.08 0.13 -0.01 0.08 -0.14 0.02 22 6 0.01 -0.01 0.01 0.02 -0.02 0.02 0.00 0.00 0.00 23 1 0.01 0.13 -0.08 0.01 0.25 -0.16 0.00 0.04 -0.03 24 1 -0.15 0.01 -0.05 -0.22 0.01 -0.08 0.02 0.00 0.01 25 6 -0.01 0.00 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 26 1 0.04 -0.02 0.04 -0.27 0.11 -0.26 -0.02 0.01 -0.01 27 1 0.03 0.00 -0.02 -0.35 0.07 0.26 0.03 -0.01 -0.02 28 6 -0.02 0.00 -0.01 0.05 -0.01 0.01 0.00 0.00 0.00 29 1 0.12 -0.13 -0.02 -0.30 0.32 0.05 0.01 -0.01 0.00 30 1 0.15 0.08 0.09 -0.38 -0.20 -0.24 -0.01 0.00 0.00 76 77 78 A A A Frequencies -- 2737.7098 2738.6769 2739.0907 Red. masses -- 1.0487 1.0478 1.0485 Frc consts -- 4.6308 4.6302 4.6349 IR Inten -- 35.2768 28.1124 21.4513 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 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.00 0.02 -0.03 0.01 -0.02 -0.06 0.01 -0.05 6 1 0.06 -0.14 0.06 0.04 -0.08 0.04 0.00 0.00 0.00 7 6 -0.03 -0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.36 0.00 -0.54 0.05 0.00 -0.08 -0.03 0.00 0.04 9 1 0.12 0.61 0.33 0.02 0.09 0.05 -0.01 -0.05 -0.03 10 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.09 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.03 -0.02 -0.01 -0.03 -0.02 0.02 0.04 0.03 18 1 -0.02 0.00 0.05 -0.02 0.00 0.05 0.02 0.01 -0.05 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 -0.02 0.00 -0.04 0.01 0.00 0.01 -0.02 0.00 -0.02 21 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 22 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.04 0.01 23 1 0.00 0.06 -0.04 0.00 -0.05 0.03 -0.01 0.59 -0.38 24 1 0.05 -0.01 0.02 0.02 0.00 0.01 0.63 -0.09 0.26 25 6 0.00 0.00 0.01 0.01 0.01 -0.06 -0.01 -0.01 -0.01 26 1 -0.08 0.03 -0.06 0.50 -0.19 0.41 0.05 -0.02 0.05 27 1 0.10 -0.02 -0.06 -0.59 0.12 0.38 0.01 0.00 -0.01 28 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 29 1 0.01 -0.01 0.00 0.02 -0.02 0.00 -0.03 0.03 0.00 30 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.02 79 80 81 A A A Frequencies -- 2743.8592 2745.0099 2745.8630 Red. masses -- 1.0448 1.0532 1.0643 Frc consts -- 4.6348 4.6757 4.7279 IR Inten -- 32.0624 36.4096 72.4781 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 -0.01 2 6 0.00 0.01 0.00 -0.01 0.03 -0.01 0.02 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.01 -0.21 0.04 -0.18 0.15 -0.03 0.13 6 1 0.03 -0.07 0.03 0.15 -0.34 0.16 -0.29 0.65 -0.31 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 -0.02 0.00 0.03 0.00 0.00 0.01 0.04 0.00 -0.06 9 1 0.00 -0.01 0.00 -0.01 -0.03 -0.02 0.02 0.10 0.05 10 6 -0.02 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 11 1 0.49 -0.02 0.02 -0.13 0.00 0.00 0.07 0.00 0.00 12 1 -0.14 0.06 0.38 0.04 -0.02 -0.12 -0.02 0.01 0.06 13 6 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.18 -0.43 0.33 0.01 -0.02 0.02 0.00 0.01 -0.01 15 1 0.17 -0.08 -0.47 0.01 0.00 -0.02 -0.01 0.01 0.04 16 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 17 1 -0.01 -0.01 -0.01 -0.08 -0.18 -0.12 -0.06 -0.14 -0.09 18 1 0.01 0.00 -0.03 -0.06 -0.01 0.17 -0.05 -0.01 0.15 19 6 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.02 -0.02 20 1 0.03 0.01 0.05 0.30 0.05 0.48 0.20 0.03 0.31 21 1 -0.03 0.04 -0.01 -0.26 0.41 -0.06 -0.17 0.27 -0.04 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.04 -0.03 24 1 0.00 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 26 1 0.01 0.00 0.01 -0.04 0.02 -0.04 0.03 -0.01 0.03 27 1 -0.01 0.00 0.01 0.04 -0.01 -0.02 -0.02 0.01 0.01 28 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 29 1 0.01 -0.01 0.00 -0.15 0.14 0.02 0.10 -0.10 -0.01 30 1 -0.01 0.00 0.00 0.11 0.04 0.06 -0.06 -0.02 -0.04 82 83 84 A A A Frequencies -- 2747.9608 2751.4289 2758.2132 Red. masses -- 1.0544 1.0542 1.0666 Frc consts -- 4.6909 4.7022 4.7810 IR Inten -- 31.4571 71.8702 82.4622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.01 -0.02 -0.05 0.01 -0.04 2 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.05 0.01 -0.05 0.32 -0.07 0.28 0.60 -0.13 0.53 6 1 0.05 -0.11 0.05 0.14 -0.31 0.15 0.05 -0.12 0.06 7 6 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 1 -0.06 0.00 0.08 -0.03 0.00 0.04 -0.01 0.00 0.02 9 1 -0.01 -0.04 -0.02 -0.01 -0.07 -0.04 0.00 -0.02 -0.01 10 6 -0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.48 -0.02 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 12 1 -0.18 0.09 0.52 0.01 0.00 -0.02 0.00 0.00 0.00 13 6 0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.13 0.30 -0.23 -0.01 0.03 -0.02 0.00 0.01 -0.01 15 1 -0.17 0.08 0.45 -0.01 0.01 0.03 0.00 0.00 0.01 16 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 0.01 0.00 18 1 -0.04 -0.01 0.10 0.00 0.00 0.01 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 1 0.02 0.00 0.03 0.08 0.01 0.13 0.03 0.01 0.05 21 1 -0.02 0.03 0.00 -0.06 0.09 -0.01 -0.01 0.02 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 0.01 -0.01 24 1 0.00 0.00 0.00 0.06 -0.01 0.02 0.03 0.00 0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.02 27 1 0.00 0.00 0.00 0.03 -0.01 -0.02 -0.01 0.00 0.01 28 6 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 -0.03 -0.02 29 1 -0.03 0.03 0.00 0.44 -0.42 -0.05 -0.24 0.23 0.02 30 1 0.03 0.01 0.01 -0.40 -0.17 -0.23 0.37 0.16 0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 162.14085 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1003.754682933.566633291.09718 X 1.00000 0.00268 -0.00089 Y -0.00267 0.99993 0.01185 Z 0.00092 -0.01185 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08629 0.02953 0.02632 Rotational constants (GHZ): 1.79799 0.61520 0.54837 Zero-point vibrational energy 663950.0 (Joules/Mol) 158.68785 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.40 83.73 133.95 183.03 223.73 (Kelvin) 299.53 337.75 366.17 480.51 597.27 616.03 656.63 703.09 742.25 792.11 901.22 941.84 1110.65 1144.09 1161.53 1179.29 1249.01 1281.24 1298.21 1336.21 1343.19 1352.27 1397.60 1456.22 1466.17 1483.19 1524.79 1534.72 1567.72 1591.95 1597.10 1606.52 1621.34 1660.71 1666.66 1677.92 1694.32 1703.16 1724.53 1745.42 1753.65 1759.92 1772.00 1813.86 1821.50 1824.87 1834.91 1839.65 1850.26 1854.97 1860.77 1865.74 1873.37 1885.93 1891.90 1916.58 1927.23 1932.18 2019.20 2338.58 2530.88 3819.14 3830.59 3831.63 3841.65 3850.27 3861.70 3864.60 3874.59 3929.38 3938.95 3940.34 3940.94 3947.80 3949.45 3950.68 3953.70 3958.69 3968.45 Zero-point correction= 0.252885 (Hartree/Particle) Thermal correction to Energy= 0.264433 Thermal correction to Enthalpy= 0.265377 Thermal correction to Gibbs Free Energy= 0.214908 Sum of electronic and zero-point Energies= 0.319856 Sum of electronic and thermal Energies= 0.331404 Sum of electronic and thermal Enthalpies= 0.332348 Sum of electronic and thermal Free Energies= 0.281878 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 165.934 45.933 106.222 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.650 Vibrational 164.157 39.971 34.413 Vibration 1 0.594 1.982 5.371 Vibration 2 0.596 1.974 4.518 Vibration 3 0.602 1.954 3.594 Vibration 4 0.611 1.926 2.988 Vibration 5 0.620 1.897 2.604 Vibration 6 0.641 1.828 2.060 Vibration 7 0.655 1.788 1.842 Vibration 8 0.665 1.755 1.699 Vibration 9 0.715 1.608 1.241 Vibration 10 0.779 1.437 0.909 Vibration 11 0.790 1.409 0.865 Vibration 12 0.815 1.347 0.777 Vibration 13 0.845 1.275 0.687 Vibration 14 0.871 1.215 0.620 Vibration 15 0.906 1.138 0.543 Q Log10(Q) Ln(Q) Total Bot 0.141108D-98 -98.850449 -227.611571 Total V=0 0.294044D+18 17.468412 40.222506 Vib (Bot) 0.156037-112 -112.806772 -259.747191 Vib (Bot) 1 0.547341D+01 0.738258 1.699902 Vib (Bot) 2 0.354926D+01 0.550137 1.266738 Vib (Bot) 3 0.220719D+01 0.343839 0.791718 Vib (Bot) 4 0.160369D+01 0.205121 0.472308 Vib (Bot) 5 0.130188D+01 0.114570 0.263808 Vib (Bot) 6 0.954738D+00 -0.020116 -0.046319 Vib (Bot) 7 0.837259D+00 -0.077140 -0.177621 Vib (Bot) 8 0.765233D+00 -0.116206 -0.267575 Vib (Bot) 9 0.558095D+00 -0.253292 -0.583226 Vib (Bot) 10 0.424548D+00 -0.372073 -0.856729 Vib (Bot) 11 0.407531D+00 -0.389839 -0.897638 Vib (Bot) 12 0.373801D+00 -0.427360 -0.984032 Vib (Bot) 13 0.339691D+00 -0.468916 -1.079719 Vib (Bot) 14 0.314059D+00 -0.502989 -1.158175 Vib (Bot) 15 0.284898D+00 -0.545311 -1.255624 Vib (V=0) 0.325155D+04 3.512090 8.086886 Vib (V=0) 1 0.599620D+01 0.777876 1.791126 Vib (V=0) 2 0.408430D+01 0.611118 1.407151 Vib (V=0) 3 0.276311D+01 0.441398 1.016357 Vib (V=0) 4 0.217983D+01 0.338422 0.779246 Vib (V=0) 5 0.189459D+01 0.277516 0.639004 Vib (V=0) 6 0.157774D+01 0.198035 0.455994 Vib (V=0) 7 0.147519D+01 0.168849 0.388789 Vib (V=0) 8 0.141410D+01 0.150481 0.346494 Vib (V=0) 9 0.124931D+01 0.096671 0.222594 Vib (V=0) 10 0.115593D+01 0.062931 0.144903 Vib (V=0) 11 0.114504D+01 0.058822 0.135443 Vib (V=0) 12 0.112428D+01 0.050875 0.117144 Vib (V=0) 13 0.110447D+01 0.043156 0.099370 Vib (V=0) 14 0.109045D+01 0.037606 0.086592 Vib (V=0) 15 0.107547D+01 0.031599 0.072759 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.111437D+07 6.047029 13.923798 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011744 -0.000009823 -0.000011920 2 6 -0.000009020 -0.000005368 -0.000002540 3 6 0.000007746 0.000002364 -0.000006489 4 6 -0.000007781 0.000019517 0.000013271 5 1 -0.000002516 0.000000287 -0.000000868 6 1 0.000000005 -0.000002969 0.000001565 7 6 -0.000000371 0.000005845 0.000005200 8 1 0.000000975 -0.000000908 0.000000941 9 1 0.000000320 0.000000477 0.000002321 10 6 0.000001650 0.000002302 -0.000009312 11 1 -0.000000731 -0.000000145 -0.000003390 12 1 0.000000891 -0.000001458 0.000001367 13 6 -0.000003641 -0.000008539 -0.000002975 14 1 -0.000001692 0.000001522 0.000005789 15 1 -0.000001316 0.000001030 -0.000000558 16 6 0.000007466 -0.000007178 0.000016059 17 1 0.000002072 0.000008150 -0.000005852 18 1 -0.000003452 0.000001262 -0.000007443 19 6 -0.000017269 -0.000003628 0.000012083 20 1 0.000005551 0.000002008 -0.000008117 21 1 0.000008894 -0.000005499 -0.000002173 22 6 0.000007684 -0.000003065 -0.000000341 23 1 -0.000002288 0.000000831 -0.000001232 24 1 -0.000002269 0.000001615 -0.000001004 25 6 -0.000002827 -0.000006657 -0.000007889 26 1 -0.000001629 0.000000455 0.000002799 27 1 -0.000000888 -0.000000613 0.000000379 28 6 -0.000010406 0.000012224 0.000014146 29 1 0.000008324 -0.000005483 -0.000001598 30 1 0.000004773 0.000001445 -0.000002220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019517 RMS 0.000006296 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012021 RMS 0.000002856 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 --- 0.00099 0.00110 0.00265 0.00305 0.00390 Eigenvalues --- 0.00648 0.01220 0.01445 0.01565 0.01634 Eigenvalues --- 0.02173 0.02590 0.02669 0.03005 0.03015 Eigenvalues --- 0.03029 0.03093 0.03241 0.03369 0.03401 Eigenvalues --- 0.03491 0.03557 0.03826 0.03929 0.04520 Eigenvalues --- 0.04841 0.05485 0.05590 0.05736 0.05953 Eigenvalues --- 0.06177 0.06249 0.06613 0.06822 0.06946 Eigenvalues --- 0.07395 0.07675 0.07701 0.07813 0.08666 Eigenvalues --- 0.09281 0.09512 0.09588 0.10024 0.10535 Eigenvalues --- 0.11205 0.13491 0.14567 0.15232 0.15333 Eigenvalues --- 0.15877 0.18102 0.21235 0.23527 0.23708 Eigenvalues --- 0.24418 0.24963 0.25294 0.25323 0.25332 Eigenvalues --- 0.25344 0.25414 0.25460 0.25488 0.25618 Eigenvalues --- 0.26081 0.26233 0.27150 0.27203 0.27514 Eigenvalues --- 0.27600 0.28991 0.31002 0.32115 0.32628 Eigenvalues --- 0.35267 0.36530 0.37611 0.40135 0.41154 Eigenvalues --- 0.43643 0.44910 0.59847 0.70227 Angle between quadratic step and forces= 74.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00065411 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60018 0.00001 0.00000 0.00005 0.00005 2.60023 R2 2.05003 0.00000 0.00000 -0.00001 -0.00001 2.05002 R3 2.81240 0.00000 0.00000 0.00002 0.00002 2.81242 R4 2.54980 0.00001 0.00000 0.00002 0.00002 2.54982 R5 2.05935 0.00000 0.00000 0.00001 0.00001 2.05936 R6 2.82971 0.00000 0.00000 -0.00002 -0.00002 2.82969 R7 2.75920 0.00000 0.00000 -0.00005 -0.00005 2.75916 R8 2.84947 0.00000 0.00000 0.00001 0.00001 2.84948 R9 2.83852 -0.00001 0.00000 -0.00002 -0.00002 2.83850 R10 2.09995 0.00000 0.00000 0.00000 0.00000 2.09994 R11 2.09472 0.00000 0.00000 0.00001 0.00001 2.09473 R12 2.90302 -0.00001 0.00000 -0.00003 -0.00003 2.90299 R13 2.08754 0.00000 0.00000 0.00001 0.00001 2.08755 R14 2.09162 0.00000 0.00000 0.00001 0.00001 2.09164 R15 2.89822 -0.00001 0.00000 -0.00003 -0.00003 2.89819 R16 2.08791 0.00001 0.00000 0.00003 0.00003 2.08794 R17 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 R18 2.90119 0.00001 0.00000 0.00002 0.00002 2.90121 R19 2.09693 0.00001 0.00000 0.00004 0.00004 2.09697 R20 2.09793 -0.00001 0.00000 -0.00004 -0.00004 2.09789 R21 2.08399 0.00001 0.00000 0.00005 0.00005 2.08405 R22 2.08383 -0.00001 0.00000 -0.00005 -0.00005 2.08378 R23 2.98155 0.00000 0.00000 0.00000 0.00000 2.98156 R24 2.08390 0.00000 0.00000 0.00000 0.00000 2.08390 R25 2.08760 0.00000 0.00000 -0.00001 -0.00001 2.08758 R26 2.95331 0.00000 0.00000 -0.00002 -0.00002 2.95330 R27 2.08791 0.00000 0.00000 0.00002 0.00002 2.08793 R28 2.08242 0.00000 0.00000 0.00000 0.00000 2.08242 R29 2.98867 -0.00001 0.00000 -0.00006 -0.00006 2.98861 R30 2.07939 0.00001 0.00000 0.00005 0.00005 2.07944 R31 2.08372 -0.00001 0.00000 -0.00003 -0.00003 2.08369 A1 2.12167 0.00000 0.00000 -0.00003 -0.00003 2.12164 A2 1.95991 0.00000 0.00000 0.00001 0.00001 1.95992 A3 2.03583 0.00000 0.00000 0.00001 0.00001 2.03584 A4 2.11355 0.00000 0.00000 0.00000 0.00000 2.11354 A5 2.16469 0.00000 0.00000 0.00003 0.00003 2.16472 A6 2.00476 0.00000 0.00000 -0.00003 -0.00003 2.00473 A7 2.08663 0.00000 0.00000 0.00004 0.00004 2.08668 A8 2.12818 0.00000 0.00000 -0.00003 -0.00003 2.12815 A9 2.06830 0.00000 0.00000 -0.00001 -0.00001 2.06829 A10 2.17474 0.00000 0.00000 0.00004 0.00004 2.17478 A11 1.88220 0.00000 0.00000 -0.00006 -0.00006 1.88214 A12 2.14759 0.00000 0.00000 0.00009 0.00009 2.14768 A13 1.89412 0.00000 0.00000 -0.00002 -0.00002 1.89410 A14 1.91773 0.00000 0.00000 -0.00002 -0.00002 1.91770 A15 1.97015 0.00000 0.00000 0.00008 0.00008 1.97022 A16 1.84649 0.00000 0.00000 0.00000 0.00000 1.84648 A17 1.91600 0.00000 0.00000 0.00000 0.00000 1.91601 A18 1.91516 0.00000 0.00000 -0.00004 -0.00004 1.91512 A19 1.92292 0.00000 0.00000 -0.00004 -0.00004 1.92288 A20 1.91405 0.00000 0.00000 -0.00002 -0.00002 1.91404 A21 1.92866 0.00000 0.00000 0.00008 0.00008 1.92874 A22 1.85559 0.00000 0.00000 0.00001 0.00001 1.85561 A23 1.92635 0.00000 0.00000 -0.00003 -0.00003 1.92632 A24 1.91492 0.00000 0.00000 -0.00001 -0.00001 1.91491 A25 1.92574 0.00000 0.00000 -0.00004 -0.00004 1.92569 A26 1.91345 0.00000 0.00000 0.00001 0.00001 1.91345 A27 1.93442 0.00000 0.00000 0.00005 0.00005 1.93447 A28 1.85571 0.00000 0.00000 0.00001 0.00001 1.85572 A29 1.91994 0.00000 0.00000 -0.00003 -0.00003 1.91992 A30 1.91296 0.00000 0.00000 0.00000 0.00000 1.91296 A31 1.96880 0.00000 0.00000 -0.00001 -0.00001 1.96879 A32 1.92384 0.00000 0.00000 -0.00002 -0.00002 1.92382 A33 1.88793 0.00000 0.00000 0.00003 0.00003 1.88796 A34 1.91152 0.00000 0.00000 -0.00005 -0.00005 1.91147 A35 1.91941 0.00000 0.00000 0.00001 0.00001 1.91942 A36 1.84839 0.00000 0.00000 0.00004 0.00004 1.84843 A37 1.98251 0.00000 0.00000 -0.00004 -0.00004 1.98247 A38 1.96875 0.00000 0.00000 0.00008 0.00008 1.96884 A39 1.79366 0.00000 0.00000 0.00003 0.00003 1.79369 A40 1.85928 0.00000 0.00000 -0.00003 -0.00003 1.85924 A41 1.92063 0.00000 0.00000 -0.00003 -0.00003 1.92060 A42 1.94032 0.00000 0.00000 -0.00002 -0.00002 1.94030 A43 1.89521 0.00000 0.00000 -0.00002 -0.00002 1.89518 A44 1.87605 0.00000 0.00000 0.00001 0.00001 1.87605 A45 2.04708 0.00000 0.00000 -0.00005 -0.00005 2.04703 A46 1.86569 0.00000 0.00000 0.00002 0.00002 1.86571 A47 1.88453 0.00000 0.00000 0.00001 0.00001 1.88455 A48 1.88769 0.00000 0.00000 0.00004 0.00004 1.88773 A49 1.88620 0.00000 0.00000 0.00000 0.00000 1.88620 A50 1.88787 0.00000 0.00000 0.00002 0.00002 1.88789 A51 2.04497 0.00000 0.00000 -0.00003 -0.00003 2.04493 A52 1.87135 0.00000 0.00000 -0.00002 -0.00002 1.87133 A53 1.86947 0.00000 0.00000 0.00002 0.00002 1.86949 A54 1.89711 0.00000 0.00000 0.00002 0.00002 1.89713 A55 1.75936 0.00000 0.00000 0.00003 0.00003 1.75939 A56 1.97085 0.00000 0.00000 -0.00006 -0.00006 1.97078 A57 2.00167 0.00000 0.00000 0.00003 0.00003 2.00170 A58 1.94413 0.00000 0.00000 -0.00002 -0.00002 1.94411 A59 1.91716 0.00000 0.00000 0.00003 0.00003 1.91719 A60 1.87025 0.00000 0.00000 0.00000 0.00000 1.87025 D1 2.65972 0.00000 0.00000 -0.00022 -0.00022 2.65950 D2 -0.88944 0.00000 0.00000 -0.00001 -0.00001 -0.88946 D3 -1.09000 0.00000 0.00000 -0.00025 -0.00025 -1.09025 D4 1.64403 0.00000 0.00000 -0.00004 -0.00004 1.64399 D5 -0.91605 0.00000 0.00000 0.00013 0.00013 -0.91591 D6 -2.99187 0.00000 0.00000 0.00017 0.00017 -2.99170 D7 1.14188 0.00000 0.00000 0.00020 0.00020 1.14208 D8 1.64957 0.00000 0.00000 0.00010 0.00010 1.64967 D9 -0.42624 0.00000 0.00000 0.00013 0.00013 -0.42611 D10 -2.57568 0.00000 0.00000 0.00016 0.00016 -2.57552 D11 0.01044 0.00000 0.00000 0.00013 0.00013 0.01057 D12 3.13925 0.00000 0.00000 0.00004 0.00004 3.13930 D13 -3.10904 0.00000 0.00000 0.00009 0.00009 -3.10894 D14 0.01978 0.00000 0.00000 0.00001 0.00001 0.01979 D15 1.86832 0.00000 0.00000 0.00032 0.00032 1.86864 D16 -2.40353 0.00000 0.00000 0.00029 0.00029 -2.40323 D17 -0.25963 0.00000 0.00000 0.00028 0.00028 -0.25936 D18 -1.25240 0.00000 0.00000 0.00029 0.00029 -1.25211 D19 0.75894 0.00000 0.00000 0.00026 0.00026 0.75920 D20 2.90283 0.00000 0.00000 0.00025 0.00025 2.90308 D21 -0.61125 0.00000 0.00000 0.00094 0.00094 -0.61031 D22 2.99726 0.00000 0.00000 0.00074 0.00074 2.99800 D23 2.54268 0.00000 0.00000 0.00102 0.00102 2.54370 D24 -0.13199 0.00000 0.00000 0.00081 0.00081 -0.13117 D25 -0.29526 0.00000 0.00000 -0.00018 -0.00018 -0.29544 D26 -2.43797 0.00000 0.00000 -0.00011 -0.00011 -2.43808 D27 1.83178 0.00000 0.00000 -0.00016 -0.00016 1.83162 D28 2.83368 0.00000 0.00000 -0.00026 -0.00026 2.83342 D29 0.69097 0.00000 0.00000 -0.00019 -0.00019 0.69078 D30 -1.32246 0.00000 0.00000 -0.00024 -0.00024 -1.32270 D31 1.18885 0.00000 0.00000 -0.00006 -0.00006 1.18879 D32 -2.97631 0.00000 0.00000 -0.00007 -0.00007 -2.97638 D33 -0.88538 0.00000 0.00000 -0.00003 -0.00003 -0.88541 D34 -2.35254 0.00000 0.00000 0.00013 0.00013 -2.35241 D35 -0.23451 0.00000 0.00000 0.00013 0.00013 -0.23439 D36 1.85641 0.00000 0.00000 0.00017 0.00017 1.85658 D37 2.89351 0.00000 0.00000 -0.00038 -0.00038 2.89313 D38 -1.35301 0.00000 0.00000 -0.00040 -0.00040 -1.35341 D39 0.76015 0.00000 0.00000 -0.00037 -0.00037 0.75978 D40 0.77792 0.00000 0.00000 -0.00041 -0.00041 0.77751 D41 2.81458 0.00000 0.00000 -0.00043 -0.00043 2.81415 D42 -1.35545 0.00000 0.00000 -0.00040 -0.00040 -1.35584 D43 -1.24435 0.00000 0.00000 -0.00039 -0.00039 -1.24474 D44 0.79231 0.00000 0.00000 -0.00041 -0.00041 0.79190 D45 2.90547 0.00000 0.00000 -0.00038 -0.00038 2.90509 D46 3.10660 0.00000 0.00000 0.00024 0.00024 3.10684 D47 1.06851 0.00000 0.00000 0.00025 0.00025 1.06875 D48 -1.04553 0.00000 0.00000 0.00021 0.00021 -1.04532 D49 0.97525 0.00000 0.00000 0.00026 0.00026 0.97551 D50 -1.06284 0.00000 0.00000 0.00026 0.00026 -1.06258 D51 3.10631 0.00000 0.00000 0.00023 0.00023 3.10654 D52 -1.06394 0.00000 0.00000 0.00026 0.00026 -1.06368 D53 -3.10204 0.00000 0.00000 0.00027 0.00027 -3.10177 D54 1.06711 0.00000 0.00000 0.00024 0.00024 1.06735 D55 0.80077 0.00000 0.00000 0.00007 0.00007 0.80084 D56 2.95035 0.00000 0.00000 0.00001 0.00001 2.95036 D57 -1.30841 0.00000 0.00000 0.00003 0.00003 -1.30838 D58 2.93521 0.00000 0.00000 0.00003 0.00003 2.93524 D59 -1.19840 0.00000 0.00000 -0.00003 -0.00003 -1.19843 D60 0.82603 0.00000 0.00000 -0.00001 -0.00001 0.82602 D61 -1.31355 0.00000 0.00000 0.00003 0.00003 -1.31352 D62 0.83603 0.00000 0.00000 -0.00003 -0.00003 0.83600 D63 2.86046 0.00000 0.00000 -0.00001 -0.00001 2.86045 D64 -2.28673 0.00000 0.00000 0.00000 0.00000 -2.28674 D65 1.98398 0.00000 0.00000 -0.00002 -0.00002 1.98396 D66 -0.14566 0.00000 0.00000 -0.00004 -0.00004 -0.14570 D67 1.87943 0.00000 0.00000 0.00004 0.00004 1.87946 D68 -0.13305 0.00000 0.00000 0.00002 0.00002 -0.13303 D69 -2.26268 0.00000 0.00000 0.00000 0.00000 -2.26269 D70 -0.17621 0.00000 0.00000 0.00010 0.00010 -0.17611 D71 -2.18868 0.00000 0.00000 0.00009 0.00009 -2.18860 D72 1.96487 0.00000 0.00000 0.00006 0.00006 1.96493 D73 -1.40657 0.00000 0.00000 0.00021 0.00021 -1.40637 D74 2.85597 0.00000 0.00000 0.00022 0.00022 2.85620 D75 0.70566 0.00000 0.00000 0.00021 0.00021 0.70587 D76 0.73997 0.00000 0.00000 0.00015 0.00015 0.74012 D77 -1.28067 0.00000 0.00000 0.00016 0.00016 -1.28051 D78 2.85220 0.00000 0.00000 0.00015 0.00015 2.85235 D79 2.75300 0.00000 0.00000 0.00020 0.00020 2.75321 D80 0.73237 0.00000 0.00000 0.00022 0.00022 0.73258 D81 -1.41795 0.00000 0.00000 0.00020 0.00020 -1.41775 D82 -0.17832 0.00000 0.00000 -0.00023 -0.00023 -0.17855 D83 1.91674 0.00000 0.00000 -0.00030 -0.00030 1.91644 D84 -2.29705 0.00000 0.00000 -0.00029 -0.00029 -2.29734 D85 1.94265 0.00000 0.00000 -0.00024 -0.00024 1.94241 D86 -2.24548 0.00000 0.00000 -0.00031 -0.00031 -2.24579 D87 -0.17608 0.00000 0.00000 -0.00030 -0.00030 -0.17638 D88 -2.32390 0.00000 0.00000 -0.00024 -0.00024 -2.32415 D89 -0.22885 0.00000 0.00000 -0.00031 -0.00031 -0.22916 D90 1.84055 0.00000 0.00000 -0.00030 -0.00030 1.84025 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002575 0.001800 NO RMS Displacement 0.000654 0.001200 YES Predicted change in Energy=-1.404225D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C12H18|SJP115|22-Mar-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,1.6900520387,-0.9633051761,-0.9653763746|C,-1. 2908653932,-0.947548163,-0.7463982993|C,-0.5138019638,0.0994639653,-0. 3992129999|C,0.8780760869,0.1402505959,-0.8384426722|H,2.513371239,-0. 9843094273,-1.6714644961|H,-0.8944825772,-1.769605451,-1.3419486693|C, -2.7388189093,-1.0723924191,-0.3857011208|H,-3.3464636039,-0.902604716 3,-1.3004699326|H,-2.9592947768,-2.1104171466,-0.0653664969|C,-3.16761 66086,-0.0883507741,0.7132685063|H,-4.2696408251,-0.034402198,0.767554 5735|H,-2.8254516006,-0.4582878607,1.6987449891|C,-2.57736885,1.302347 8975,0.4492427915|H,-2.9165190857,2.0163130695,1.2212392237|H,-2.95300 8841,1.6883942457,-0.5182629613|C,-1.0433286583,1.248185009,0.42159942 98|H,-0.6451983052,2.2099852942,0.037217477|H,-0.6487804934,1.14658372 1,1.4543142595|C,1.7602376975,1.3419863524,-0.6544041244|H,2.348253184 ,1.5992926968,-1.5511781312|H,1.19577173,2.2482691055,-0.3786992531|C, 2.7223793582,0.892868736,0.5126150393|H,2.7483237201,1.6906683373,1.27 34725328|H,3.7411599741,0.8168192777,0.0922769386|C,2.3922017226,-0.45 26886995,1.2357221825|H,1.5942606138,-0.2578388443,1.9746896186|H,3.28 61376892,-0.7695901408,1.7967811917|C,1.9066499241,-1.6572741105,0.333 2429047|H,2.6697584531,-2.4478651366,0.2746146822|H,1.0012860607,-2.11 07950401,0.769692191||Version=EM64W-G09RevD.01|State=1-A|HF=0.0669706| RMSD=1.053e-009|RMSF=6.296e-006|ZeroPoint=0.2528852|Thermal=0.2644331| Dipole=0.1132101,0.2642474,0.4539105|DipoleDeriv=-0.0813054,-0.1683632 ,0.0026133,0.3777247,-0.4624262,-0.1200534,0.5657914,-0.371475,-0.1469 289,0.0746877,0.1307195,0.0296512,0.01857,-0.2308476,-0.0659755,-0.047 8299,-0.068898,-0.2477139,0.0654535,-0.2465045,-0.0473736,-0.2663757,0 .1019385,0.0652928,0.0270462,0.1172187,0.1057813,-0.2273607,0.414765,- 0.0114385,0.3264717,-0.0164701,0.0474774,-0.4195382,0.187729,-0.131007 9,0.2027464,-0.0059314,-0.0245056,-0.0321953,0.1464953,0.0517261,-0.20 71712,0.133499,0.1448823,-0.0041705,-0.0367466,-0.004402,0.086294,0.16 69075,0.039969,0.1039742,0.0463506,0.1780708,-0.3425875,-0.0959348,-0. 0904745,-0.122365,-0.3000056,0.0370024,-0.1594278,0.000798,-0.2405926, 0.1185226,0.0087036,0.0245689,0.0242517,0.1285214,-0.0165153,0.0864206 ,0.0062377,0.1497768,0.1277505,0.0257554,0.0237428,0.0562259,0.1526776 ,-0.0136958,0.032126,-0.0226379,0.1179432,-0.3610522,0.0166404,0.00713 41,-0.0091137,-0.0989984,0.0568968,0.0468695,0.063242,-0.2269424,0.160 2709,-0.0037364,0.0012069,-0.0018117,0.0849854,-0.0141666,0.0031558,-0 .0113149,0.11052,0.1289177,-0.008218,0.0066974,0.0071388,0.0842083,-0. 0215398,-0.0283803,-0.0207167,0.1343115,-0.1277235,0.0982547,-0.003043 9,0.1285646,-0.2493796,-0.0497,0.0336482,-0.035824,-0.2773437,0.090391 7,-0.0205935,-0.0033763,-0.0273614,0.1164967,0.0121469,-0.0081774,0.01 94592,0.132099,0.1072769,-0.0303023,0.0081743,-0.0417511,0.1194953,0.0 014385,0.0136674,-0.0201207,0.1383047,-0.2679335,-0.0591921,-0.0141703 ,-0.0439589,-0.3247554,0.0015714,-0.0373779,-0.038198,-0.3119043,0.117 0389,0.0131619,0.0082027,0.0103262,0.1570056,-0.0101619,0.0052122,-0.0 112792,0.133939,0.1163587,0.0243103,0.024298,0.0014198,0.1130345,-0.01 52562,-0.002112,0.0181019,0.1490438,-0.162877,-0.0680024,0.107818,-0.2 403212,-0.2132991,0.0566503,0.1780997,0.028855,-0.217926,0.1173752,0.0 337228,-0.0337577,0.0295568,0.1419815,-0.0201029,-0.0583348,-0.0355977 ,0.1648143,0.0919629,-0.0134242,-0.0364152,-0.0331575,0.1826274,-0.007 5457,-0.0550765,-0.0136824,0.0980384,-0.2025031,-0.0906559,0.0383312,- 0.0532684,-0.2631822,-0.1204468,0.0245895,-0.1025238,-0.1538413,0.1203 781,-0.0003686,-0.010195,0.0103353,0.1221398,0.0322586,0.0104954,0.033 898,0.1111651,0.1634153,0.0156469,-0.0099669,0.0233008,0.0895329,0.023 5907,-0.0059228,-0.0009724,0.0856929,-0.2954229,0.0623109,-0.0359802,0 .1614057,-0.122331,0.0677338,-0.1972943,0.0990753,-0.301145,0.0942525, 0.0027603,-0.0256276,-0.0302767,0.0742325,-0.0078909,0.0047548,0.00542 27,0.1327247,0.1496483,-0.0209275,0.0234175,-0.0540943,0.0952156,-0.01 65541,0.0077046,-0.0027755,0.1137013,-0.2137326,0.0296874,0.0907559,-0 .2226218,-0.0885858,0.0473069,0.0498664,0.0758257,-0.1322772,0.130251, -0.0358232,-0.0221119,-0.0782504,0.1590129,-0.0213386,0.011513,-0.0269 71,0.0775813,0.1098131,0.0282435,-0.0238525,-0.0046923,0.1336122,-0.02 01264,0.0216343,-0.0526586,0.1090813|Polar=133.3619783,-3.7372058,94.1 789162,3.1641942,5.861433,65.5987158|HyperPolar=164.96179,52.813552,-2 9.9707798,-57.5431428,-33.1522187,29.6903045,-40.3318613,-38.7515397,1 6.0972841,-24.5255613|PG=C01 [X(C12H18)]|NImag=0||0.43440394,-0.227109 89,0.51660905,-0.09428178,-0.06290013,0.41546925,-0.00194184,-0.004068 05,-0.00217461,0.62182618,0.00251112,-0.00358345,-0.00009712,0.2097692 6,0.60673419,0.00024887,-0.00083799,-0.00026653,-0.02476592,0.19759844 ,0.26532098,-0.03747684,0.02659113,0.01205405,-0.21216908,-0.20476671, -0.06973801,0.64745155,0.02435473,0.00352292,-0.00702210,-0.21562519,- 0.35547060,-0.10277025,0.17305117,0.65909079,0.01266515,-0.01566631,0. 00286475,-0.07403944,-0.10565867,-0.09243423,-0.05088866,0.22259285,0. 29509441,-0.19434609,0.20086120,0.04658047,-0.05320298,-0.03938058,-0. 00101141,-0.23500544,0.01146739,0.05994702,0.66254055,0.19154341,-0.30 945606,-0.03767718,-0.02636454,-0.00120846,0.00387026,-0.01728715,-0.0 5597899,0.01456238,-0.09144534,0.61505236,0.03159495,-0.01083801,-0.04 243749,0.00318455,0.00635754,0.00683695,0.06032686,-0.00295957,-0.0789 3716,-0.08735733,0.04296928,0.20680259,-0.13972250,-0.00337067,0.09159 484,0.00017937,-0.00021315,-0.00018983,0.00100577,0.00167655,0.0052808 1,-0.02510659,0.01863679,0.01552311,0.16413326,0.00398445,-0.03801147, -0.00362131,0.00004953,-0.00060666,-0.00030554,0.00341198,-0.00187904, 0.00430649,0.02172983,0.00168931,-0.01392037,-0.01873745,0.04193495,0. 09564377,-0.00633276,-0.11058513,0.00029535,-0.00066878,-0.00032384,0. 00262269,-0.00022435,0.00404113,0.00496066,-0.00066703,-0.00237029,-0. 11843605,-0.00199505,0.14148626,-0.00046634,0.00114982,0.00141867,-0.0 5661171,0.05103077,0.03553307,0.00691547,-0.01228902,-0.00724437,-0.00 213517,-0.00141429,-0.00196198,0.00003017,-0.00015882,-0.00036273,0.08 014760,-0.00088206,-0.00095724,-0.00146474,0.05112919,-0.13966061,-0.0 7349418,-0.00183247,-0.03308206,-0.02180194,-0.00010143,-0.00276569,0. 00150787,-0.00017862,0.00008934,0.00035277,-0.05218555,0.17326779,-0.0 0127279,-0.00132835,-0.00073852,0.03510173,-0.07435395,-0.09379626,0.0 0015060,-0.01776268,-0.00452477,-0.00142467,0.00119196,-0.00112237,0.0 0003614,0.00021727,0.00036825,-0.04846390,0.10295814,0.09626887,0.0001 0565,0.00092775,0.00048852,-0.22617432,-0.01023470,0.04337052,-0.03946 027,-0.02142762,0.00188345,0.00212327,-0.00254649,0.00011158,0.0000522 2,-0.00007669,-0.00018661,-0.02363837,0.00689106,0.01336200,0.48543870 ,-0.00036629,-0.00004067,0.00085263,-0.01353204,-0.05895411,0.00482938 ,-0.02721738,-0.00446567,0.00201503,-0.00258460,0.00100481,-0.00435073 ,0.00026232,0.00016966,-0.00004051,0.01707162,0.00062649,-0.00795292,0 .00921389,0.44220602,0.00128429,0.00146951,0.00036906,0.04508361,0.005 05416,-0.06994222,-0.00338587,0.00001111,0.00662554,0.00170045,-0.0044 5220,0.00475331,-0.00024041,-0.00041471,-0.00045194,0.01892486,-0.0052 6192,-0.00208148,-0.03319219,0.02858859,0.43126432,0.00023464,0.000145 59,-0.00009018,-0.03635446,0.00308503,-0.01957893,-0.00134511,0.000235 74,0.00045950,0.00027584,-0.00092776,0.00106294,-0.00007786,-0.0000728 3,-0.00003630,-0.00080030,0.00018539,0.00034552,-0.08478922,0.01605892 ,-0.08087067,0.11478009,-0.00001216,-0.00012200,-0.00015027,-0.0010131 4,0.00401760,-0.00100053,-0.00038913,0.00016245,0.00015951,0.00010530, -0.00018206,0.00021848,-0.00001755,0.00001114,0.00003809,0.00024677,0. 00009126,-0.00003593,0.01656989,-0.03766095,0.02406394,-0.02002987,0.0 4315335,-0.00005776,-0.00027472,-0.00027579,-0.00926784,-0.00064003,0. 00362600,0.00088685,0.00035543,-0.00030051,-0.00020473,0.00022535,0.00 001616,-0.00002831,0.00003099,0.00010732,0.00023648,0.00014052,0.00014 237,-0.07717918,0.02256897,-0.15071019,0.09823858,-0.02167591,0.191187 26,-0.00011366,-0.00020295,0.00000522,-0.01943554,-0.02741654,0.013201 30,-0.00208867,0.00027039,0.00062389,-0.00066136,0.00032086,-0.0009172 6,0.00003417,0.00006183,0.00006146,-0.00042993,-0.00033552,0.00041687, -0.03920207,-0.03143872,0.01116266,0.00348366,0.00959710,-0.00620736,0 .05448567,-0.00004445,-0.00029251,-0.00031408,-0.01520860,-0.00829929, 0.00645652,0.00041926,0.00019319,0.00014193,-0.00009888,0.00002422,0.0 0022805,-0.00004328,0.00002742,0.00010226,0.00014289,0.00061154,-0.000 05646,-0.03141910,-0.18754473,0.04803975,0.00155619,-0.00880500,0.0095 9358,0.04266347,0.23743164,-0.00000627,-0.00007247,-0.00009567,0.00744 949,0.00820694,-0.00067927,0.00071638,0.00024738,-0.00000973,-0.000007 01,-0.00007195,0.00022904,-0.00001871,-0.00000177,0.00001561,0.0006837 7,0.00016375,0.00001782,0.01143575,0.05013152,-0.04921626,-0.00131780, 0.01962801,-0.00996940,-0.01909459,-0.05533506,0.05940074,-0.00012585, 0.00003374,0.00016234,-0.01977427,0.01786310,0.02475894,-0.00255363,-0 .00021166,0.00188784,0.00000856,0.00026573,-0.00027936,0.00005625,-0.0 0000076,-0.00007200,-0.00263270,-0.00039714,0.00052640,-0.06667475,0.0 2451022,0.02745830,0.00448497,-0.00541742,-0.00731385,0.00345553,0.001 18192,-0.00026545,0.44577527,0.00001301,0.00007370,0.00010404,0.010985 93,0.00063394,-0.00602179,-0.00049718,0.00055494,0.00046879,-0.0000143 6,0.00002271,-0.00015656,0.00001774,-0.00000292,-0.00002765,-0.0003369 5,0.00032538,-0.00009310,0.02185519,-0.11144780,-0.06241537,-0.0010648 5,0.00070518,-0.00869553,0.00547297,-0.03174988,-0.01962679,0.00999265 ,0.46259907,-0.00001086,-0.00015797,-0.00019397,0.01676096,-0.00881163 ,-0.01000646,0.00185966,0.00030643,-0.00014776,-0.00000917,-0.00013868 ,0.00010768,-0.00003184,0.00001853,0.00007309,0.00056827,0.00016325,0. 00007563,0.02636045,-0.06414561,-0.13074406,0.00076753,-0.01900615,-0. 03167298,-0.00015244,-0.00678590,0.00189667,-0.01778356,0.00767226,0.4 4343017,-0.00000820,-0.00009013,-0.00012093,-0.00013959,0.00054162,0.0 0057022,0.00018381,0.00006864,-0.00003262,0.00004017,-0.00004774,0.000 05763,-0.00001980,0.00000990,0.00004469,-0.00009211,0.00000501,0.00004 781,-0.01614029,0.01006704,0.01068148,0.00040395,-0.00011961,0.0003435 0,-0.00003938,0.00050271,0.00005930,-0.21112579,0.00914612,0.00764723, 0.26311081,-0.00000269,-0.00001686,-0.00003802,0.00059866,-0.00122044, -0.00151690,0.00006278,-0.00011674,-0.00006953,0.00002495,-0.00005548, 0.00005638,-0.00000972,-0.00000022,0.00000979,0.00032926,0.00005565,-0 .00009381,0.01894677,-0.00421553,-0.00758831,0.00022589,0.00046551,-0. 00010253,0.00050115,-0.00047504,-0.00037559,0.00995471,-0.03484325,-0. 00029502,-0.00867290,0.04894270,0.00000504,0.00001270,0.00001180,0.000 83094,-0.00159663,-0.00158363,-0.00015672,-0.00008545,0.00000496,-0.00 003400,-0.00001765,0.00001611,-0.00000130,-0.00000249,-0.00000281,0.00 034403,0.00004562,-0.00007963,0.02183202,-0.00885753,-0.00595079,0.000 81319,-0.00033973,-0.00043303,0.00020504,-0.00026921,-0.00006046,0.004 94389,-0.00009918,-0.03420119,-0.01544106,0.00406716,0.04205273,0.0000 2378,0.00000395,-0.00000985,0.00002506,0.00011274,0.00026065,-0.000342 35,0.00001424,0.00019574,0.00001896,-0.00000521,-0.00003668,-0.0000053 4,0.00000458,0.00000985,-0.00000573,-0.00000116,0.00006304,0.00497251, -0.00071247,0.00528967,-0.00003926,0.00069730,0.00055839,0.00042921,-0 .00028118,-0.00009110,-0.05320889,0.01952300,-0.05127712,-0.01480587,0 .00847383,-0.02031694,0.05850404,-0.00001198,-0.00006073,-0.00007774,- 0.00018781,-0.00017158,-0.00000013,-0.00010931,0.00016655,0.00006742,0 .00004063,-0.00004544,0.00004866,-0.00000584,0.00000720,0.00002779,-0. 00002746,0.00000850,0.00001257,-0.00247829,0.00279464,-0.01669236,0.00 056566,-0.00111780,-0.00152447,-0.00017116,-0.00000920,-0.00102293,0.0 1886445,-0.05308013,0.05301569,0.00377756,0.00222943,0.00355908,-0.020 42144,0.07498364,0.00000414,0.00010198,0.00016017,0.00016494,0.0000275 1,-0.00026646,0.00016022,0.00006916,-0.00007610,-0.00007366,0.00008431 ,-0.00012983,0.00002698,-0.00000538,-0.00005285,-0.00009248,-0.0000560 3,0.00004746,-0.00276362,-0.00540469,-0.03452300,0.00056964,-0.0014988 4,-0.00175302,-0.00023357,-0.00044851,-0.00005926,-0.04950053,0.052640 55,-0.17345063,-0.00728209,0.00272963,-0.00258370,0.05765325,-0.064538 02,0.22191476,-0.00013286,0.00007053,0.00022791,-0.00045294,0.00181495 ,0.00101989,-0.02356541,0.01471504,0.01097158,-0.00018999,0.00067590,0 .00011925,-0.00000845,0.00000015,-0.00007059,-0.00002459,-0.00010759,- 0.00007556,0.00536111,0.00077554,-0.00214252,-0.00021644,-0.00009852,- 0.00024450,-0.00012072,0.00056514,0.00062300,-0.07617288,-0.04645940,0 .00948173,-0.02102238,-0.02731276,0.00649948,0.00509461,0.00166526,0.0 0089859,0.46285279,0.00038374,-0.00009556,-0.00050323,0.00224909,-0.00 279126,-0.00152650,0.02264186,-0.00341908,-0.00491307,0.00081602,-0.00 179415,-0.00100435,0.00005916,0.00000481,0.00016386,-0.00009774,0.0002 1964,-0.00002009,-0.00432949,-0.03659620,-0.01077587,-0.00014583,-0.00 019301,-0.00010430,0.00059336,-0.00123876,-0.00174355,-0.04972497,-0.1 7311103,0.02609343,-0.01347691,-0.00769694,0.00290426,-0.00557588,-0.0 2220825,0.01544037,0.00336948,0.46607261,0.00022674,-0.00018395,-0.000 47282,0.00114955,-0.00144699,0.00032771,0.01682436,-0.00552222,-0.0010 6648,0.00090560,-0.00148117,-0.00035566,0.00001475,-0.00000624,0.00012 008,-0.00008472,0.00018230,-0.00019419,-0.00455612,-0.01946862,0.00238 374,-0.00001716,-0.00016436,-0.00010766,0.00060154,-0.00143933,-0.0014 9386,0.00962016,0.02399379,-0.06249789,0.00297749,0.00241079,0.0025005 1,0.00710020,0.02579861,-0.00941494,-0.00513233,0.00086819,0.42349323, -0.00010101,-0.00003285,0.00003764,-0.00006586,-0.00015027,-0.00006352 ,-0.00307718,0.00006506,0.00011648,-0.00019036,0.00042108,0.00025211,- 0.00003021,0.00000823,-0.00000546,0.00000549,-0.00006039,0.00003522,-0 .00028424,-0.00139292,0.00013086,0.00003964,0.00001856,0.00007814,0.00 009205,-0.00014725,-0.00019734,0.00405097,-0.00639306,-0.00443805,0.00 003165,-0.00070657,-0.00022769,0.00022184,0.00019894,-0.00013359,-0.05 004345,0.03380975,0.03714042,0.06986767,-0.00002953,0.00002545,0.00006 419,-0.00014435,0.00020931,0.00020257,0.00021108,0.00003567,-0.0001539 6,-0.00002409,0.00007370,-0.00001054,0.00000704,-0.00000142,-0.0000242 6,-0.00001303,-0.00000562,-0.00000995,-0.00110307,-0.00271962,0.000481 44,0.00000455,0.00001326,0.00004900,0.00013028,-0.00033124,-0.00035949 ,0.00008741,-0.03323132,-0.01698813,-0.00044725,-0.00040360,-0.0002715 1,0.00020284,-0.00068630,0.00006908,0.03424581,-0.10652787,-0.07907202 ,-0.04232208,0.13972951,-0.00001330,0.00005264,0.00006657,-0.00001018, 0.00001134,0.00001449,0.00000476,-0.00008742,0.00014696,-0.00004442,0. 00004626,-0.00002839,0.00000787,-0.00000418,-0.00002456,0.00000400,-0. 00000567,-0.00001346,0.00021712,0.00060410,0.00012838,0.00001162,-0.00 002386,-0.00003355,-0.00003167,0.00001578,0.00009681,-0.00118391,-0.00 471270,0.00293398,-0.00027295,-0.00009784,0.00021784,0.00010776,0.0004 0711,0.00044727,0.03880259,-0.08140321,-0.12336166,-0.04958396,0.10055 867,0.14452860,0.00001443,-0.00007091,-0.00011382,0.00008282,0.0001011 2,-0.00004019,-0.00041167,0.00019295,-0.00022317,0.00009599,-0.0001516 1,0.00007402,-0.00001437,0.00000427,0.00003456,-0.00001122,0.00002335, -0.00001245,-0.00003359,0.00035043,-0.00002860,0.00010550,-0.00006041, -0.00000390,0.00002015,0.00003278,0.00004245,0.00446259,-0.00443033,0. 00633679,0.00010341,-0.00051917,0.00049694,-0.00024789,-0.00121060,0.0 0012498,-0.05330018,0.02071512,-0.05130673,0.00453470,-0.00057582,0.00 327671,0.07480548,-0.00000399,0.00007354,0.00014077,0.00012376,-0.0001 3176,-0.00013035,0.00050692,-0.00036669,0.00006360,-0.00006667,0.00008 837,-0.00007977,0.00002454,-0.00000292,-0.00004765,0.00001124,-0.00002 447,0.00002127,0.00030250,-0.00084913,-0.00002162,-0.00016495,-0.00054 948,-0.00020115,-0.00003835,0.00006097,0.00011761,0.00097975,-0.022227 41,0.02677463,-0.00018745,-0.00006652,0.00046022,-0.00124722,-0.002712 58,0.00069438,0.02072442,-0.05453491,0.05176776,-0.00216869,0.00469239 ,-0.01154214,-0.02396570,0.07413043,0.00005168,0.00002524,0.00000682,0 .00008550,-0.00003279,-0.00021612,0.00001241,0.00026509,0.00033647,-0. 00001642,-0.00006096,-0.00009131,0.00001285,-0.00000311,0.00000873,0.0 0000246,0.00000383,0.00006249,-0.00023445,-0.00000829,0.00014952,-0.00 003576,-0.00019530,0.00012436,0.00005463,-0.00003791,-0.00005263,0.000 81864,0.01510404,-0.00877893,0.00043390,0.00022345,-0.00005478,0.00013 918,0.00066686,-0.00007868,-0.05256027,0.05326386,-0.17167662,-0.00393 267,0.00018017,-0.02434786,0.06655147,-0.07177680,0.20648593,-0.001858 86,-0.00002572,0.00159216,0.00790249,-0.00883038,-0.00579926,-0.074787 83,0.04565042,0.03183929,-0.02146870,0.01926480,0.01891226,-0.00070497 ,-0.00008666,-0.00048017,-0.00061926,-0.00210711,0.00114514,-0.0010722 7,-0.00112023,-0.00122297,-0.00002423,0.00001029,0.00010633,0.00013665 ,0.00016120,-0.00001195,-0.02667229,-0.01756656,0.00400632,-0.00025048 ,-0.00145362,0.00015481,-0.00031440,-0.00028630,0.00042504,-0.19570434 ,0.00752747,-0.00047545,-0.02388447,0.00946746,0.00872974,-0.02635857, 0.00557452,-0.01117767,0.48101952,-0.00051459,0.00096226,-0.00075185,- 0.00119253,-0.03770018,-0.02465066,0.04341582,-0.15662033,-0.06758333, 0.01376187,-0.00359849,-0.00821033,0.00001348,0.00003412,0.00014273,-0 .00240307,0.00045221,-0.00347713,-0.00071200,-0.00179780,0.00022616,0. 00030348,-0.00006740,0.00004814,-0.00000106,0.00013641,0.00007863,-0.0 2787797,-0.00517235,0.00222651,-0.00113458,-0.00267807,0.00048801,-0.0 0038387,0.00002041,0.00012198,0.00466787,-0.05699459,0.00022113,0.0181 2877,-0.00131007,-0.00405644,0.00953041,0.00184871,0.00260529,-0.00775 082,0.46078666,0.00083296,-0.00014097,0.00009456,-0.00236826,-0.024256 67,-0.00643577,0.03232891,-0.06387468,-0.10867723,0.01355192,-0.010729 45,-0.00458503,-0.00009999,-0.00021703,-0.00005425,0.00104604,-0.00324 662,0.00554934,-0.00089786,0.00025669,-0.00195929,-0.00031481,0.000018 73,0.00000500,0.00025327,0.00008623,-0.00006559,0.00623128,0.00220950, 0.00315741,0.00025288,0.00060619,0.00008783,0.00031741,0.00022870,-0.0 0035576,-0.00097792,-0.00027826,-0.05683086,0.02019706,-0.00488614,-0. 00133052,-0.02453382,0.00398275,-0.00234221,-0.01469087,0.03033141,0.4 1502455,-0.00011271,-0.00023655,0.00002425,-0.00041992,0.00092964,0.00 082408,0.00565935,0.00440276,-0.00226999,-0.00063008,0.00151816,0.0005 4161,0.00000254,0.00004141,0.00002317,0.00024796,-0.00009196,0.0002758 1,0.00002441,0.00019497,-0.00010757,-0.00002815,-0.00002369,0.00000852 ,-0.00001240,-0.00000155,0.00001565,-0.00315296,-0.00004075,0.00013810 ,-0.00021565,-0.00052863,0.00006428,0.00001930,0.00013921,-0.00005268, -0.02606012,-0.02310370,0.01071872,-0.00073777,-0.00012176,0.00041647, -0.00059377,-0.00056892,-0.00020692,-0.05361015,-0.05024943,0.02086710 ,0.07524064,-0.00022287,0.00017135,0.00026411,0.00076989,-0.00096651,- 0.00082709,-0.00176178,-0.03773107,-0.00174674,0.00103105,-0.00077986, -0.00074738,0.00000343,0.00001990,-0.00008054,-0.00032139,0.00012087,- 0.00073480,0.00015631,0.00004651,0.00025477,0.00001992,-0.00000950,-0. 00003307,-0.00001465,-0.00002603,0.00000120,0.00016776,0.00020377,-0.0 0003460,-0.00003812,0.00004404,-0.00000651,-0.00000556,-0.00001549,0.0 0003782,-0.01130858,-0.00266784,0.00274877,0.00003430,0.00032738,0.000 13529,-0.00015043,0.00040163,-0.00027090,-0.05363708,-0.16515135,0.053 85133,0.06414810,0.21163269,0.00001505,0.00013834,0.00001516,0.0008087 7,-0.00093154,-0.00097902,-0.00214802,-0.01417669,0.00536642,0.0002134 5,-0.00072594,-0.00010494,0.00000730,-0.00000406,0.00001048,-0.0002985 4,0.00006208,-0.00053384,0.00006062,-0.00002641,0.00016243,0.00002658, -0.00003370,0.00003453,-0.00000399,0.00000039,-0.00000746,-0.00005747, -0.00008365,0.00016163,0.00002561,-0.00000208,0.00001739,0.00002297,0. 00002507,0.00002444,0.00457992,0.00245376,0.00207280,0.00044046,0.0000 1907,-0.00010745,-0.00058618,-0.00023468,0.00047448,0.02246134,0.05456 192,-0.05451440,-0.02955364,-0.06145412,0.06214581,-0.00008953,-0.0001 9338,-0.00000002,-0.00024525,0.00063817,0.00029518,0.00582007,-0.00061 412,0.00473955,-0.00045255,0.00066344,0.00032617,0.00002408,0.00004875 ,0.00002845,0.00000733,0.00019980,-0.00037209,0.00002336,-0.00005957,0 .00015722,-0.00000070,-0.00001562,-0.00004367,-0.00002873,-0.00002793, 0.00001418,-0.00015888,-0.00018135,-0.00020240,-0.00001238,0.00009789, -0.00000802,-0.00034333,-0.00035670,0.00012673,-0.02627484,0.00435265, -0.02564370,-0.00041852,0.00045327,-0.00042656,-0.00322515,0.00020024, -0.00004890,-0.05416250,0.00571296,-0.05499966,0.00464688,-0.00131182, 0.00407034,0.07504882,0.00006439,-0.00010710,0.00010022,0.00047521,-0. 00128358,-0.00065464,-0.00161201,-0.00293180,-0.02493172,-0.00007090,- 0.00035373,-0.00015737,-0.00001719,-0.00002524,-0.00002064,0.00013841, -0.00053618,0.00079872,-0.00005412,0.00012584,-0.00023834,-0.00005291, -0.00001152,0.00000084,-0.00000016,0.00000624,-0.00004093,-0.00016636, -0.00014081,-0.00007867,-0.00000435,-0.00000401,0.00001131,-0.00041092 ,-0.00015221,0.00006263,0.00197971,0.00334122,0.00065529,0.00064553,0. 00013180,0.00012905,0.00011647,0.00027649,0.00010822,0.00530837,-0.033 75739,0.01559785,0.00322844,-0.00544691,0.02053408,-0.00944875,0.04099 287,-0.00000828,0.00018243,0.00040130,0.00021110,-0.00021265,-0.000232 96,-0.00004255,-0.01462443,-0.03042931,0.00011362,-0.00008555,-0.00050 988,-0.00000516,-0.00003464,-0.00013659,0.00018454,-0.00040122,0.00058 045,-0.00002766,0.00025654,-0.00023410,-0.00004286,-0.00001765,-0.0000 2040,0.00002970,-0.00001155,0.00002999,-0.00000991,-0.00024225,-0.0001 4867,0.00000454,0.00006332,0.00003499,0.00003250,-0.00000006,0.0001431 9,-0.01210939,0.00105524,-0.00344559,0.00014451,0.00013132,0.00064940, -0.00009563,0.00001276,0.00001874,-0.05840861,0.01686509,-0.18651214,- 0.00216905,0.00918642,-0.01425029,0.07199536,-0.01211341,0.23422894,0. 00891384,-0.00949225,-0.00772705,-0.00164659,0.00102111,0.00131294,-0. 02798288,-0.02370231,0.00572330,-0.10028203,-0.07213318,-0.00141505,-0 .00053396,0.00065023,0.00088517,0.00025559,-0.00020770,0.00012275,-0.0 0050004,-0.00005649,-0.00057351,-0.00010442,-0.00003013,0.00006430,0.0 0001978,0.00001228,-0.00002230,-0.00014463,0.00000230,-0.00001625,0.00 001109,-0.00003597,-0.00000870,0.00003340,0.00001271,-0.00001903,-0.00 002380,-0.00023366,-0.00004701,0.00002604,-0.00003755,-0.00003837,0.00 001426,-0.00000414,0.00007772,-0.00412995,-0.00072927,0.00137628,-0.00 323270,0.00063554,0.00100283,0.00005548,-0.00000586,-0.00011538,0.4104 8204,0.00653766,-0.06252857,0.00177531,0.00009644,-0.00010224,0.000181 19,-0.01263691,-0.00635699,-0.00169452,-0.10761083,-0.15662248,-0.0221 2414,0.00092654,-0.00234507,-0.00231531,-0.00036901,0.00063515,0.00031 766,-0.00021272,-0.00032738,-0.00018477,0.00004955,0.00003138,0.000139 11,0.00001551,0.00013877,0.00004323,-0.00007434,-0.00005008,0.00008429 ,0.00006184,0.00003101,0.00000286,0.00002011,0.00001825,-0.00006601,-0 .00001231,0.00024983,0.00003518,0.00000661,-0.00004507,-0.00001214,0.0 0001428,-0.00010088,-0.00002142,0.00059848,0.00057951,-0.00001873,0.00 211968,0.00004385,-0.00056127,-0.00000599,-0.00007962,-0.00005481,0.02 239665,0.49531312,-0.00921081,-0.00373580,0.01104688,0.00248863,0.0014 8991,0.00113886,-0.00063933,0.00527560,0.00457232,0.00476832,-0.024328 85,-0.05697770,-0.00082667,-0.00186860,-0.00139342,0.00005900,-0.00020 622,-0.00005868,0.00000370,0.00039468,0.00011042,-0.00001202,-0.000013 41,-0.00004982,0.00004371,-0.00005143,-0.00000119,0.00014176,-0.000007 53,-0.00002400,-0.00003461,0.00001190,0.00000075,-0.00002672,-0.000027 06,0.00004012,0.00013137,0.00000174,-0.00001370,-0.00000691,0.00004220 ,0.00002885,-0.00001052,0.00004647,-0.00007658,0.00173896,0.00013508,0 .00009744,0.00114090,0.00000703,-0.00034265,-0.00010330,-0.00005490,0. 00011477,-0.03517806,-0.00372047,0.37671386,0.00045244,-0.00032694,-0. 00001950,-0.00033898,-0.00010541,-0.00005681,-0.00012841,-0.00129507,0 .00028408,-0.01660576,-0.01451774,0.01364750,0.00034933,0.00014377,0.0 0000308,-0.00000125,-0.00000940,0.00001163,0.00000338,-0.00000235,-0.0 0004930,-0.00001724,-0.00000928,-0.00000106,-0.00000695,-0.00000611,-0 .00000178,0.00001954,0.00000411,-0.00001369,-0.00000605,0.00000005,0.0 0000158,-0.00000273,-0.00000119,0.00000620,0.00000798,0.00000297,-0.00 002730,-0.00000545,0.00000192,0.00000705,-0.00001581,-0.00000097,0.000 01117,0.00000344,0.00001299,-0.00011400,-0.00004576,-0.00001644,0.0000 9141,0.00001192,-0.00001007,0.00000600,-0.08438858,-0.02292371,0.08067 648,0.10538490,0.00053849,-0.00317675,-0.00065516,-0.00045701,-0.00009 508,-0.00002943,-0.00036868,-0.00162241,0.00006369,-0.02045511,-0.0096 5433,0.01594723,0.00004826,-0.00094728,-0.00005732,0.00003309,-0.00004 182,-0.00001938,0.00001144,-0.00000027,-0.00003596,-0.00002075,-0.0000 0345,-0.00001622,-0.00001115,-0.00001270,-0.00000833,0.00003328,0.0000 0133,-0.00001013,-0.00000947,-0.00000112,-0.00000143,-0.00000886,-0.00 000171,0.00000875,0.00002627,-0.00004263,-0.00001680,0.00000225,0.0000 1350,0.00000262,-0.00000196,0.00002158,-0.00000813,0.00025863,-0.00003 041,-0.00006214,-0.00003095,0.00005682,-0.00002660,-0.00001275,0.00001 189,0.00001814,-0.02253096,-0.04202076,0.03213817,0.03156861,0.0555352 6,0.00047214,0.00048976,-0.00025817,-0.00014986,-0.00005639,-0.0000211 4,-0.00016587,-0.00083375,-0.00002485,0.00429475,0.00671446,0.00217690 ,-0.00005611,-0.00004206,0.00019091,-0.00002367,0.00006235,0.00009107, -0.00009431,-0.00003764,-0.00011120,-0.00000592,-0.00000118,0.00004258 ,0.00001509,0.00002418,0.00000881,-0.00004612,-0.00000436,0.00000695,0 .00001492,-0.00000086,0.00000274,0.00001363,0.00000510,-0.00001269,-0. 00002396,0.00003206,0.00000433,0.00000504,-0.00001001,-0.00000241,0.00 000803,-0.00001609,0.00002354,-0.00002479,-0.00001390,-0.00003958,0.00 007431,-0.00001640,0.00002547,0.00002437,0.00000766,-0.00002821,0.0792 5393,0.03280304,-0.15092936,-0.09385987,-0.04692128,0.18889341,-0.0006 1721,-0.00062644,0.00202905,0.00000705,0.00014416,0.00012797,-0.000033 02,-0.00157324,-0.00045872,0.00612031,-0.01189687,-0.00568705,-0.00009 561,-0.00001868,-0.00022359,-0.00001430,0.00009340,0.00006934,-0.00005 412,0.00002564,-0.00004268,-0.00000811,-0.00001251,0.00001442,0.000003 69,0.00001102,0.00000984,0.00007991,-0.00001478,-0.00001381,-0.0000049 3,0.00002341,0.00000467,-0.00000455,-0.00001369,0.00000980,-0.00001345 ,0.00017236,-0.00000215,-0.00002615,0.00000812,0.00003501,-0.00002595, -0.00002635,-0.00004186,-0.00324555,-0.00238847,0.00164491,0.00292256, 0.00182401,-0.00111217,-0.00020827,-0.00019158,0.00031846,-0.07896980, 0.07445320,0.02214649,-0.00864366,0.01139190,0.01114830,0.09792066,-0. 00080264,-0.00088586,0.00188648,0.00023184,-0.00006531,-0.00006101,-0. 00061535,-0.00053935,-0.00036329,0.00013370,-0.03466601,-0.01142300,-0 .00002438,-0.00004392,-0.00027948,-0.00007486,0.00003230,-0.00000626,0 .00006847,-0.00000070,0.00006138,0.00000371,0.00001291,-0.00001638,-0. 00000971,-0.00000158,-0.00000280,0.00002732,-0.00001699,0.00000858,-0. 00000542,0.00000244,-0.00000056,-0.00001716,0.00000330,0.00000207,0.00 005093,-0.00010159,-0.00000035,0.00002398,0.00003303,0.00000494,0.0000 1528,0.00003630,-0.00001999,-0.00117905,-0.00010141,0.00044657,-0.0016 0961,-0.00015095,0.00043234,-0.00017141,0.00002591,0.00013929,0.075523 78,-0.15297774,-0.03774015,0.00310694,0.00221295,-0.00322138,-0.088872 13,0.19703313,0.00011933,-0.00061156,0.00071366,0.00008572,-0.00007428 ,-0.00009446,0.00007161,0.00047988,0.00003679,0.00102893,-0.00809854,0 .00105560,-0.00009431,-0.00005334,0.00002086,-0.00002582,0.00001721,0. 00003026,-0.00000500,-0.00003073,-0.00000830,0.00000911,0.00000002,0.0 0002180,0.00000563,0.00001179,0.00000491,-0.00005938,0.00001072,0.0000 0048,0.00001117,-0.00000743,0.00000335,0.00001393,0.00001239,-0.000007 51,-0.00002123,-0.00002727,-0.00005000,0.00001520,-0.00001092,-0.00000 293,-0.00001380,-0.00001136,0.00005488,0.00094639,0.00067038,-0.000478 18,-0.00072241,-0.00051673,0.00042337,0.00030063,0.00020023,-0.0002187 7,0.02293398,-0.03943268,-0.04572873,0.01434562,-0.01304889,-0.0084914 1,-0.02296629,0.04488599,0.05382992,-0.00221507,-0.00572565,-0.0065477 8,0.00004897,0.00007883,0.00003736,-0.00113100,-0.00010411,0.00017332, -0.02413836,-0.01757463,-0.02196348,-0.00053791,-0.00026908,0.00008115 ,0.00008275,-0.00008136,0.00001364,-0.00005283,0.00003549,-0.00001978, 0.00000409,-0.00000483,0.00001131,0.00002181,-0.00000191,0.00000475,-0 .00005932,0.00001079,-0.00001025,0.00001073,-0.00000567,0.00000039,0.0 0003024,-0.00000022,0.00000175,-0.00001809,0.00001620,-0.00004566,0.00 001162,-0.00001545,-0.00000033,-0.00000212,-0.00000634,0.00002447,-0.0 0030616,-0.00006073,-0.00013685,0.00009461,-0.00000050,0.00004306,0.00 016558,-0.00002274,0.00003183,-0.08709198,0.02306232,-0.03823942,0.005 36014,-0.00045820,0.00081797,-0.01427162,0.01336084,-0.01361263,0.4134 6116,-0.00788762,-0.01128776,-0.00908567,0.00001268,0.00037311,0.00022 472,-0.00082325,-0.00091304,0.00054310,-0.01147388,0.00124211,-0.01296 295,-0.00031910,-0.00038236,-0.00022836,0.00011606,-0.00004015,0.00006 246,-0.00014015,0.00005526,-0.00009052,-0.00000632,-0.00001476,0.00002 781,0.00002793,0.00000811,0.00000440,-0.00002752,0.00000410,0.00000880 ,0.00000853,0.00000254,-0.00000174,0.00001300,-0.00001205,-0.00001619, -0.00002314,0.00009835,0.00006215,-0.00001915,-0.00001833,-0.00001195, 0.00000670,-0.00002800,-0.00000425,0.00008518,0.00023613,0.00009879,-0 .00015025,-0.00008262,-0.00000549,-0.00010707,-0.00007778,-0.00004408, 0.01313044,-0.06321592,0.01498681,0.00385884,-0.00066042,0.01057626,0. 01716129,-0.00984555,0.01451871,0.00887049,0.42322993,-0.00516534,-0.0 0619972,-0.00442376,-0.00011563,-0.00011756,-0.00001003,0.00049305,0.0 0025638,-0.00076230,-0.02390919,-0.01540634,-0.01033857,0.00010655,-0. 00054318,-0.00049112,-0.00000543,0.00002206,-0.00000185,0.00001074,-0. 00004532,0.00007170,0.00001822,0.00000126,-0.00000170,-0.00000775,0.00 000139,0.00000179,0.00000188,0.00000038,0.00001583,0.00000119,0.000003 54,-0.00000304,-0.00000498,-0.00000583,-0.00001370,-0.00000608,0.00004 731,0.00006073,-0.00001543,-0.00000620,-0.00001279,0.00000722,-0.00001 253,-0.00001779,0.00011855,0.00016263,0.00009864,-0.00007999,-0.000030 39,-0.00005425,-0.00011006,-0.00004673,-0.00005774,-0.03202733,0.02359 841,-0.10012768,-0.01219183,0.01200708,-0.03005278,-0.00547253,0.00454 644,0.00057607,-0.00322553,0.01478371,0.42382812,-0.00046540,-0.000952 13,-0.00013395,-0.00002975,0.00011454,0.00006435,-0.00006658,-0.000128 37,0.00001105,-0.00015401,0.00016473,-0.00083496,-0.00002838,0.0000208 4,0.00004510,0.00003756,-0.00003215,-0.00002276,0.00001022,0.00003023, 0.00001759,-0.00000599,-0.00000638,-0.00001242,-0.00000575,-0.00001235 ,-0.00000291,0.00003510,0.00000118,-0.00000469,-0.00000993,0.00000212, -0.00000019,-0.00001257,-0.00000875,0.00000421,0.00001771,0.00000534,0 .00003559,-0.00001526,0.00000649,-0.00000030,0.00000094,0.00000361,-0. 00001748,0.00012427,0.00006690,0.00013310,-0.00007679,0.00000990,-0.00 007673,-0.00013473,-0.00002758,-0.00001472,-0.00351314,-0.00775765,-0. 01918666,-0.00048588,0.00028530,-0.00071516,0.00011213,-0.00009226,-0. 00076135,-0.03373283,-0.00079047,0.00067895,0.03901439,0.00035080,0.00 035167,0.00043569,0.00001175,-0.00005325,-0.00002518,0.00010029,0.0000 8528,-0.00003385,-0.00030300,-0.00008325,0.00035197,0.00002436,-0.0000 6084,-0.00010011,-0.00002536,0.00000345,-0.00000880,0.00003157,-0.0000 0113,0.00001578,-0.00000235,0.00000195,-0.00000746,-0.00000613,-0.0000 0393,-0.00000219,0.00001807,-0.00000375,-0.00000274,-0.00000440,0.0000 0069,0.00000096,-0.00000842,0.00000266,0.00000410,0.00001683,-0.000032 68,-0.00001788,0.00000601,0.00001245,0.00000664,-0.00000269,0.00001155 ,0.00000038,0.00001859,-0.00005576,-0.00002715,0.00000705,0.00004647,0 .00002764,-0.00001046,0.00004576,0.00001163,-0.00108375,0.00354345,-0. 00192690,0.00012650,-0.00001478,0.00008819,0.00035782,0.00065012,0.000 70355,-0.00239269,-0.12671603,-0.09092745,0.00406566,0.16374002,-0.000 59555,-0.00066343,-0.00032820,0.00001455,0.00002190,0.00001798,-0.0001 5340,0.00006424,0.00005308,-0.00042135,0.00004560,-0.00091581,-0.00001 614,0.00001214,0.00006345,0.00001202,-0.00002837,-0.00002034,0.0000200 3,0.00001506,0.00001187,-0.00000334,-0.00000269,-0.00000730,-0.0000047 6,-0.00000824,-0.00000114,0.00001253,0.00000291,-0.00001612,-0.0000041 0,-0.00000070,0.00000289,0.00000046,0.00000167,0.00001316,0.00000803,- 0.00001817,-0.00003802,0.00000498,0.00000508,0.00001342,-0.00000724,0. 00000669,0.00000703,0.00000641,-0.00001648,-0.00008788,-0.00002641,-0. 00000030,0.00003995,0.00003369,0.00001432,0.00006231,-0.01167517,-0.01 062672,-0.02645370,-0.00054557,0.00028042,-0.00102924,-0.00046459,0.00 000373,0.00018448,-0.00122997,-0.09083875,-0.11860993,0.00752691,0.106 11662,0.14993113,-0.00025531,-0.00026731,-0.00028045,0.00000736,0.0000 3428,0.00001765,-0.00012035,0.00009093,0.00009643,-0.00037514,-0.00002 187,-0.00044518,-0.00004805,-0.00022597,-0.00020939,0.00002128,-0.0000 5074,-0.00004216,0.00004709,0.00003652,0.00003264,-0.00000753,-0.00000 598,-0.00002057,-0.00000929,-0.00001905,-0.00000510,0.00003489,0.00000 499,-0.00001303,-0.00001232,-0.00000131,0.00000067,-0.00001021,-0.0000 0374,0.00001196,0.00001733,-0.00002809,-0.00001651,-0.00000416,0.00000 814,0.00000565,-0.00000957,0.00001186,-0.00000365,0.00003949,-0.000016 77,-0.00000082,-0.00001496,0.00001547,-0.00000312,-0.00001305,0.000004 01,0.00001625,-0.03042052,0.00838440,-0.00659403,0.00045038,0.00014715 ,-0.00020198,-0.00097081,0.00053199,-0.00105977,-0.18527923,0.01140900 ,0.06417975,-0.00331930,0.00435190,0.00662034,0.23214038,-0.00022473,- 0.00062416,-0.00053071,-0.00001752,0.00001775,0.00000082,-0.00010042,0 .00005616,0.00000235,0.00036167,-0.00018023,0.00037340,-0.00026118,-0. 00017505,-0.00018810,0.00002997,-0.00003864,-0.00002719,0.00002295,0.0 0002305,0.00001725,-0.00000446,-0.00000295,-0.00001153,-0.00000289,-0. 00001114,-0.00000209,0.00001185,0.00000273,-0.00001102,-0.00000582,-0. 00000131,0.00000076,-0.00000074,-0.00000205,0.00000926,0.00001073,-0.0 0002546,-0.00001941,0.00000162,0.00000617,0.00000520,-0.00000434,0.000 01047,0.00000040,0.00001251,-0.00002607,-0.00001739,0.00000428,0.00002 295,0.00000086,0.00000303,0.00000266,0.00002124,0.00882660,0.00164322, 0.00227445,0.00052177,0.00044867,0.00042750,0.00040102,-0.00010468,0.0 0025597,0.01245597,-0.03439180,-0.00754111,0.01448863,-0.00233051,-0.0 1084155,-0.01359532,0.04444528,-0.00000910,-0.00048286,-0.00051807,-0. 00000222,0.00006641,0.00001688,-0.00019800,-0.00002816,0.00017596,0.00 027716,0.00020758,-0.00033895,-0.00033199,-0.00024810,-0.00003868,0.00 004131,-0.00004210,-0.00001178,-0.00000406,0.00002436,-0.00000172,-0.0 0000350,-0.00000353,-0.00000323,0.00000261,-0.00000748,-0.00000073,-0. 00000103,0.00000251,-0.00000793,-0.00000193,-0.00000179,0.00000098,0.0 0000166,-0.00000192,0.00000514,0.00000102,-0.00000866,-0.00000906,0.00 000051,0.00000131,0.00000259,-0.00000010,0.00000388,0.00000329,-0.0000 2375,-0.00004061,0.00001354,0.00002715,0.00001051,-0.00001748,-0.00000 426,0.00000530,0.00000760,-0.01935100,0.00500255,0.00127462,-0.0011410 2,0.00039432,0.00023241,-0.00090701,0.00055508,-0.00113470,0.06492576, -0.00779435,-0.05910350,0.01630655,-0.00716862,-0.00893922,-0.07485551 ,-0.00206304,0.07667284,-0.00066184,-0.00094899,-0.01807262,-0.0000330 3,-0.00001124,-0.00016781,-0.00079098,0.00027031,-0.00036747,-0.003441 02,0.00171611,-0.00840816,-0.00026808,-0.00008198,0.00002574,-0.000024 76,0.00005195,0.00009302,-0.00008167,-0.00004297,-0.00008267,0.0000122 2,0.00000931,0.00003962,0.00003229,0.00003466,0.00001761,-0.00010667,0 .00000528,0.00000365,0.00002838,-0.00000114,-0.00000182,0.00005909,0.0 0000728,-0.00000963,-0.00004032,0.00005301,-0.00003842,0.00001691,-0.0 0003004,-0.00000629,0.00000463,-0.00002124,0.00002720,-0.00022141,0.00 011490,-0.00020399,0.00004311,-0.00006638,0.00003793,0.00013699,-0.000 12891,0.00001606,0.00441486,0.01220399,-0.00710442,-0.00099704,0.00034 815,-0.00086952,-0.00056469,0.00000039,-0.00069818,-0.06538247,-0.0201 1221,0.01016511,0.00271550,-0.00459324,0.00030478,-0.01244754,-0.02196 163,0.01429058,0.43129600,-0.00315182,0.01008988,-0.01476113,-0.000014 56,0.00018858,-0.00002935,-0.00036418,0.00021231,0.00017753,0.00329596 ,-0.00218030,0.00578007,-0.00019913,-0.00056002,-0.00009599,0.00012233 ,-0.00018667,-0.00010845,0.00009300,0.00009003,0.00010518,-0.00000654, -0.00002054,-0.00004515,-0.00001276,-0.00005835,-0.00000310,0.00005707 ,0.00001719,-0.00004247,-0.00002392,-0.00000673,0.00000342,-0.00001048 ,-0.00001884,0.00003349,0.00002630,-0.00005691,-0.00003347,-0.00000720 ,0.00001503,0.00001340,-0.00001433,0.00002577,-0.00000353,0.00011399,- 0.00007947,0.00003469,-0.00000551,0.00004233,-0.00002049,-0.00005613,0 .00002284,0.00003669,0.00578105,-0.00808493,0.01275112,0.00013066,-0.0 0001683,-0.00018301,0.00010970,0.00004270,0.00011169,-0.02043773,-0.12 831345,0.03818395,-0.00809787,-0.03543005,0.00381342,-0.01034955,-0.00 686487,0.00957380,-0.00501043,0.40127359,-0.01782189,-0.00498813,-0.04 320736,0.00021751,-0.00008500,0.00007779,-0.00014643,-0.00057446,-0.00 094195,-0.00884337,0.00300761,-0.01169039,0.00058041,0.00005620,-0.000 61921,-0.00026044,0.00036899,0.00018353,-0.00017496,-0.00026573,-0.000 08204,0.00003690,0.00004362,0.00008278,-0.00000136,0.00011222,-0.00000 083,-0.00007684,-0.00004848,0.00012039,0.00003958,0.00001625,-0.000011 01,-0.00002342,0.00003545,-0.00009444,-0.00005457,0.00011122,0.0001674 6,-0.00000419,-0.00001925,-0.00005196,0.00004060,-0.00005192,-0.000016 47,-0.00007637,0.00003320,0.00022610,0.00005479,-0.00006935,-0.0000511 9,0.00000784,0.00002106,-0.00021733,-0.00183091,0.01664844,-0.01283172 ,-0.00113036,0.00033853,-0.00080428,-0.00031344,-0.00010387,-0.0007419 0,0.01199957,0.03980480,-0.08209969,-0.00255884,-0.00857974,0.00613754 ,0.01238826,0.01572668,-0.00729581,0.00943671,-0.01041616,0.42106253,0 .00010259,0.00015848,0.00064874,-0.00004702,0.00005372,0.00007539,0.00 025796,-0.00026412,-0.00019268,-0.00049451,0.00038752,-0.00035705,0.00 006818,0.00001193,-0.00005895,-0.00001637,0.00003792,-0.00000714,0.000 01024,-0.00002819,0.00003559,0.00000107,0.00000291,-0.00000506,-0.0000 2007,0.00000179,-0.00001637,0.00006284,-0.00002058,0.00003931,-0.00001 003,0.00000482,-0.00000127,-0.00006465,0.00000396,-0.00002579,0.000013 37,-0.00000639,0.00009165,-0.00001688,0.00002082,-0.00001476,0.0000115 8,0.00000213,-0.00002439,0.00001403,-0.00009120,0.00021997,0.00001799, 0.00003843,-0.00006075,-0.00019955,0.00023334,-0.00006590,0.00003100,- 0.00009247,0.00014813,-0.00004258,0.00000777,0.00002654,0.00002913,-0. 00003805,-0.00009889,-0.00640626,-0.00816492,0.01211651,0.00006876,-0. 00062956,0.00009948,-0.00007209,-0.00045812,0.00054471,-0.12945095,0.0 2512406,0.08624698,0.15289890,-0.00023053,-0.00057563,-0.00020871,0.00 005303,-0.00007566,0.00000467,-0.00004443,0.00007880,0.00003302,0.0000 7473,-0.00001272,0.00021843,0.00006300,0.00002746,0.00008928,-0.000030 03,0.00003299,0.00000591,-0.00000678,-0.00003977,-0.00000318,0.0000037 8,0.00000760,0.00000749,-0.00000470,0.00001615,-0.00000897,-0.00001331 ,-0.00000915,0.00001542,0.00000496,0.00000135,-0.00000070,-0.00000421, 0.00001846,-0.00001025,-0.00000794,0.00000027,-0.00002700,0.00000985,- 0.00000311,0.00000168,-0.00000317,-0.00000342,0.00000972,-0.00007374,- 0.00004091,-0.00008789,0.00002701,-0.00002264,0.00004514,0.00018332,-0 .00002882,0.00001409,0.00004295,-0.00010006,-0.00002246,-0.00001845,0. 00001716,-0.00000607,-0.00008216,-0.00003868,0.00004650,-0.01704131,-0 .00487651,0.01820641,-0.00083543,-0.00030873,0.00063947,-0.00075395,-0 .00210893,0.00113544,0.02516859,-0.03619084,-0.02087114,-0.02284549,0. 05711151,-0.00002141,-0.00036282,-0.00020475,-0.00000509,-0.00001652,0 .00001857,-0.00005063,0.00006224,-0.00015895,-0.00050927,0.00022689,-0 .00047823,0.00009022,-0.00002656,-0.00001823,-0.00001241,-0.00002378,- 0.00003842,0.00005076,0.00002275,0.00002861,-0.00000214,-0.00000298,-0 .00001660,-0.00001114,-0.00001721,0.00000384,0.00002932,0.00000757,-0. 00003627,-0.00000619,-0.00000177,0.00000574,0.00000393,-0.00000559,0.0 0003519,0.00002564,-0.00003710,-0.00004376,0.00000649,0.00000660,0.000 02224,-0.00000445,0.00001152,-0.00000168,0.00007737,-0.00002569,-0.000 04962,-0.00002768,0.00002116,-0.00000062,-0.00012724,0.00007852,0.0000 9963,-0.00015954,-0.00029955,-0.00002129,0.00005326,0.00001996,-0.0000 0687,0.00000807,0.00006715,0.00001265,0.01764409,0.00993280,-0.0155327 2,-0.00002964,-0.00010002,0.00054256,0.00068374,0.00161344,-0.00044539 ,0.08577450,-0.01991093,-0.11296063,-0.10883678,0.02725938,0.14284928, -0.00028404,-0.00038228,-0.00053311,0.00000489,0.00000484,0.00002204,- 0.00002609,0.00004080,0.00003062,0.00006270,-0.00011480,-0.00019816,0. 00006667,-0.00002843,-0.00000262,-0.00000131,-0.00001742,-0.00002761,0 .00003354,0.00001251,0.00002117,-0.00000624,-0.00000270,-0.00001294,-0 .00001049,-0.00000942,-0.00000651,0.00003088,-0.00000055,-0.00000121,- 0.00000965,0.00000023,0.00000002,-0.00001535,0.00000063,0.00000198,0.0 0001124,-0.00001614,0.00000004,-0.00000546,0.00000723,0.00000143,-0.00 000631,0.00000714,-0.00000468,0.00002582,-0.00001013,0.00001185,-0.000 01411,0.00001026,-0.00000342,-0.00001554,0.00001014,-0.00000835,-0.000 03888,-0.00083314,0.00046440,0.00009800,-0.00001201,-0.00001149,0.0000 1382,0.00003357,0.00006886,0.00253082,0.00460475,-0.00304693,0.0000725 3,0.00021377,0.00014299,0.00067991,-0.00050033,0.00032799,-0.15438703, 0.04348450,-0.07384635,-0.02237015,0.00839819,-0.00393705,0.18458833,- 0.00052295,-0.00054163,-0.00020682,0.00001991,-0.00003890,-0.00000922, 0.00017312,-0.00010316,-0.00000871,-0.00060802,0.00033733,-0.00112360, 0.00002820,-0.00000923,-0.00003869,-0.00004883,0.00007011,0.00004696,- 0.00003439,-0.00003800,-0.00003337,0.00000417,0.00000822,0.00001738,0. 00000437,0.00002346,0.00000010,-0.00001746,-0.00000869,0.00001765,0.00 000871,0.00000376,-0.00000088,0.00000090,0.00000861,-0.00001276,-0.000 00671,0.00001821,0.00001508,0.00000333,-0.00000302,-0.00000292,0.00000 649,-0.00000918,-0.00000030,-0.00000969,0.00001982,-0.00000366,-0.0000 0447,-0.00001234,0.00000987,0.00001411,0.00000340,-0.00000499,-0.00072 477,-0.00242739,0.00107783,0.00020274,-0.00008662,0.00021390,0.0000650 5,-0.00002779,0.00016303,0.01497916,-0.01832662,0.01924928,0.00019281, -0.00095210,0.00034259,0.00013084,0.00009330,0.00070959,0.04360889,-0. 04679135,0.02667961,0.00727101,0.00129837,0.00098537,-0.04887942,0.068 58297,-0.00030285,-0.00068625,-0.00042104,-0.00001714,0.00000511,0.000 00446,0.00004430,0.00000390,-0.00001859,-0.00010004,0.00061401,-0.0006 6911,-0.00004626,-0.00000588,-0.00001978,-0.00000523,-0.00000482,-0.00 000692,0.00001761,0.00001068,0.00000353,-0.00000290,-0.00000170,-0.000 00446,-0.00000425,-0.00000580,0.00000090,0.00001547,0.00000236,-0.0000 0992,-0.00000357,-0.00000061,0.00000229,-0.00000455,-0.00000221,0.0000 0927,0.00000817,-0.00001308,-0.00000889,-0.00000065,0.00000371,0.00000 569,-0.00000202,0.00000414,-0.00000013,0.00003403,-0.00001792,0.000007 93,-0.00000599,0.00000662,0.00000096,-0.00002203,0.00001927,0.00000811 ,-0.00041909,0.00087733,-0.00079265,-0.00003778,0.00003326,-0.00004095 ,-0.00008214,0.00006531,-0.00010126,-0.01106803,0.01633165,-0.01080503 ,0.00003670,0.00029642,0.00013329,-0.00008837,0.00055153,-0.00046667,- 0.07161150,0.02616290,-0.07820618,0.00991457,-0.00327292,0.00667445,0. 09443091,-0.03380591,0.09933467,-0.06119357,0.01653722,-0.02622834,-0. 00075111,0.00125674,-0.00033151,-0.00428443,0.00065322,-0.00115522,0.0 0716270,0.02017554,-0.01539809,0.00069340,-0.01025425,0.01587694,0.000 02683,-0.00013620,0.00010438,-0.00012520,0.00003910,-0.00001386,0.0000 1654,-0.00001259,0.00002951,0.00005246,-0.00001027,0.00004544,-0.00009 618,0.00002595,-0.00003829,0.00001647,-0.00000751,0.00000176,0.0000684 0,-0.00002964,0.00000450,-0.00000741,0.00001054,-0.00005556,0.00001379 ,-0.00002068,-0.00000088,0.00000396,-0.00000851,0.00002499,0.00021307, -0.00003059,0.00004189,-0.00000662,-0.00002919,0.00001832,0.00001353,- 0.00006965,0.00003568,-0.00119215,0.00156881,0.00314345,-0.00042427,-0 .00029738,0.00011704,0.00054729,0.00039707,0.00020962,-0.00084663,-0.0 0887915,-0.00173376,-0.00017350,-0.00047525,0.00025989,-0.00010780,0.0 0003867,0.00010420,-0.06339462,-0.01502270,-0.01233903,0.00500042,0.00 833872,0.00968145,-0.01146066,-0.01489515,-0.02003364,0.40993885,0.008 00754,-0.07953950,0.10804587,0.00093732,0.00042977,0.00050046,-0.00050 241,-0.00202842,-0.00071453,0.02009590,-0.03785165,0.01476489,0.001386 20,0.00147776,0.01113906,-0.00054495,0.00039435,0.00025255,-0.00015071 ,-0.00026061,-0.00007913,0.00004435,0.00004362,0.00008160,0.00000491,0 .00007295,0.00004833,-0.00001795,-0.00002218,0.00005710,0.00003581,0.0 0000935,-0.00000054,-0.00000941,0.00000621,-0.00004141,-0.00002385,0.0 0005176,0.00009658,0.00000993,-0.00001230,-0.00002010,0.00003142,-0.00 004248,-0.00002166,0.00020487,0.00000753,0.00012065,-0.00001282,-0.000 07474,-0.00004470,-0.00004742,0.00002222,-0.00009537,0.00263038,-0.005 06599,0.00293222,-0.00037510,0.00016357,-0.00011010,-0.00052558,-0.000 43435,-0.00017625,-0.00813206,-0.02498532,-0.00861357,-0.00065543,-0.0 0208803,0.00150136,0.00020280,0.00014103,0.00020337,-0.01912385,-0.104 49860,-0.04424702,0.00029940,-0.01255967,-0.01801323,-0.00562841,-0.00 044818,-0.00617808,-0.02926793,0.45387811,-0.01395087,0.07729031,-0.19 601079,-0.00077972,0.00012776,-0.00005683,-0.00037759,0.00004025,-0.00 088751,-0.01594103,0.02779983,-0.00917450,0.00775393,0.01625065,-0.028 00207,-0.00014215,0.00006842,0.00000082,0.00003223,-0.00002914,-0.0000 3427,-0.00000733,0.00000793,0.00000004,-0.00001236,0.00002226,-0.00002 106,0.00001748,-0.00002088,0.00003305,-0.00000041,0.00000672,-0.000003 34,-0.00002856,0.00002138,-0.00002200,0.00000726,-0.00001975,0.0000223 2,0.00000399,0.00000643,-0.00000706,0.00000432,-0.00000358,-0.00001470 ,0.00008678,-0.00003903,0.00005819,0.00001824,0.00002047,-0.00001766,- 0.00000953,0.00004748,-0.00002486,-0.00162686,-0.00142543,0.00085209,0 .00000845,-0.00029937,0.00018010,0.00009278,-0.00005346,0.00004293,0.0 0091061,0.00042511,0.00946906,-0.00044598,0.00111240,-0.00096792,-0.00 026649,-0.00010399,-0.00001095,-0.00861343,-0.02624644,-0.07672014,0.0 0036810,-0.02141390,-0.02000598,-0.01362436,-0.01303215,-0.01428886,-0 .01916507,-0.08297281,0.43109208,-0.00520400,0.01132249,-0.00708579,0. 00000903,-0.00003546,0.00000937,-0.00002107,0.00002670,-0.00001387,0.0 0029356,0.00064298,-0.00006584,0.00040286,-0.00056822,0.00010780,-0.00 004681,0.00003823,-0.00002235,0.00002545,-0.00001115,0.00000481,-0.000 00855,0.00000226,-0.00000932,-0.00001583,0.00000353,-0.00000716,0.0000 2632,-0.00000339,0.00000046,-0.00000779,0.00000085,-0.00000078,-0.0000 1136,0.00000411,0.00000259,0.00001008,-0.00001704,-0.00000114,-0.00000 350,0.00000598,0.00000196,-0.00000504,0.00000642,-0.00000434,0.0000113 8,-0.00002703,0.00000199,-0.00000141,0.00001113,-0.00000493,-0.0000078 4,0.00000741,-0.00000090,-0.00007208,0.00012164,0.00003249,0.00004271, -0.00000892,-0.00002665,0.00001294,0.00003777,0.00000184,-0.00028372,- 0.00036722,-0.00044750,-0.00001322,-0.00008073,0.00009318,0.00008148,- 0.00006512,-0.00005774,0.00502608,-0.00113414,0.00038692,-0.00022101,- 0.00034761,-0.00041928,0.00078694,-0.00057523,-0.00022753,-0.12339745, 0.09157335,0.00638078,0.14459968,0.01425862,-0.01440697,0.01293607,0.0 0003090,-0.00007626,-0.00004900,0.00021411,-0.00011479,-0.00005115,-0. 00056996,-0.00039014,0.00052226,0.00015650,0.00006772,0.00043363,-0.00 007835,0.00013999,0.00009170,-0.00007633,-0.00008217,-0.00005602,0.000 00864,0.00001776,0.00003315,0.00000943,0.00004550,0.00000836,-0.000044 95,-0.00001281,0.00002693,0.00001722,0.00000574,-0.00000205,0.00001180 ,0.00000977,-0.00002170,-0.00002134,0.00004089,0.00003496,0.00000336,- 0.00000926,-0.00000937,0.00001385,-0.00001671,0.00000054,-0.00005825,0 .00004274,0.00001269,0.00001104,-0.00002200,-0.00000121,0.00000836,-0. 00001122,-0.00003607,0.00021472,-0.00014480,0.00000912,-0.00001630,-0. 00002772,0.00001502,-0.00004418,-0.00007519,-0.00001912,-0.00007192,-0 .00027082,-0.00048012,-0.00005301,-0.00013906,0.00003756,-0.00002050,- 0.00003729,-0.00000337,0.01059014,-0.02508079,-0.01159956,-0.00054007, -0.00125951,-0.00124266,0.00002621,0.00000658,-0.00025878,0.08869075,- 0.12508845,-0.00770155,-0.11214694,0.16164592,-0.01963333,0.02086443,- 0.00894630,-0.00005438,0.00013739,0.00001570,-0.00027460,0.00001439,0. 00001224,0.00219577,0.00177937,-0.00088567,-0.00075624,0.00029442,-0.0 0010059,0.00008897,-0.00006092,-0.00004026,0.00000693,0.00003149,0.000 02868,-0.00000194,-0.00000725,-0.00001113,-0.00000403,-0.00001731,0.00 000130,0.00000486,0.00000825,-0.00002051,-0.00000569,-0.00000363,0.000 00164,0.00000426,-0.00000794,0.00001320,0.00000446,-0.00000865,-0.0000 1840,-0.00000231,0.00000105,0.00000480,-0.00000389,0.00000658,0.000004 68,0.00000310,-0.00003219,0.00001490,-0.00000208,0.00000734,-0.0000002 8,-0.00001008,0.00000314,0.00001983,-0.00048596,0.00089174,0.00035380, -0.00003881,-0.00007136,0.00002588,0.00016961,0.00015693,0.00004758,-0 .00006665,-0.00041941,-0.00059834,-0.00003507,-0.00009666,0.00005911,0 .00000276,0.00006834,-0.00002544,0.00635139,-0.01598607,-0.00328377,-0 .00026493,-0.00097375,-0.00082057,-0.00000005,-0.00077630,0.00012498,0 .00751160,-0.00850245,-0.03454510,-0.00440357,0.00741117,0.04657005,0. 00314267,-0.00368158,0.00655742,-0.00025837,0.00003519,-0.00000615,-0. 00042259,-0.00001211,-0.00004703,0.00012952,0.00005929,-0.00040634,0.0 0010531,0.00039794,-0.00060645,-0.00020622,0.00016187,-0.00017669,0.00 005219,-0.00011911,-0.00001177,-0.00000857,0.00002272,-0.00000412,-0.0 0006653,0.00004230,-0.00004448,0.00007767,-0.00003724,0.00004590,-0.00 000716,0.00000986,-0.00000080,-0.00006693,0.00004400,-0.00001094,0.000 00489,-0.00002165,0.00004280,-0.00000344,0.00001585,-0.00000093,0.0000 0110,-0.00000005,-0.00001965,-0.00009272,-0.00015406,0.00002936,0.0000 4656,0.00000914,-0.00001656,0.00003779,0.00008271,-0.00001608,0.000009 74,-0.00011242,0.00004764,-0.00002762,-0.00001596,-0.00001154,0.000001 47,-0.00003656,-0.00002968,-0.00006529,-0.00001328,-0.00033141,0.00003 433,-0.00008277,-0.00001204,-0.00002187,0.00001163,0.00004047,-0.01149 202,-0.01441949,-0.00193507,0.00084427,-0.00002520,0.00003069,-0.00035 542,-0.00038686,-0.00041509,-0.15630378,-0.06044544,0.05930730,-0.0220 0811,-0.00052407,0.00970022,0.18691850,-0.01052743,-0.00556624,0.01346 237,0.00028076,-0.00004930,0.00006966,0.00013006,-0.00041794,0.0001949 1,0.00100683,-0.00167639,0.00072441,0.00006303,-0.00050759,0.00093252, -0.00000353,0.00016157,0.00011274,-0.00008744,-0.00009993,-0.00004597, -0.00000129,0.00001735,0.00002989,-0.00000681,0.00006314,-0.00000191,- 0.00005720,-0.00001514,0.00001938,0.00001216,0.00000704,-0.00000312,0. 00002595,0.00001762,-0.00001734,-0.00001876,0.00003146,0.00000927,0.00 000312,-0.00001086,-0.00000455,0.00000644,-0.00001093,0.00000841,-0.00 007211,0.00005523,-0.00003650,0.00000909,-0.00002083,0.00002162,0.0000 4457,-0.00006119,-0.00001540,0.00012731,0.00036763,0.00012823,-0.00004 753,-0.00002519,0.00001534,0.00004411,-0.00000773,0.00003085,-0.000462 72,-0.00079042,-0.00109457,-0.00000837,-0.00022208,0.00012149,-0.00000 395,0.00001220,-0.00000104,-0.02204850,-0.01758178,-0.00108532,-0.0004 8072,-0.00035473,-0.00022898,-0.00042030,-0.00065056,-0.00073428,-0.05 828442,-0.06169681,0.03011512,0.01158309,0.00524290,-0.00471256,0.0791 9496,0.08378923,0.01919822,0.01583940,-0.02183360,-0.00018110,-0.00004 793,-0.00007106,-0.00019059,0.00050181,0.00006654,-0.00063286,0.000595 40,0.00014865,0.00014347,0.00213738,-0.00182194,-0.00016382,-0.0000203 4,-0.00015486,0.00005041,0.00006267,-0.00004081,-0.00001543,-0.0000044 0,-0.00001951,0.00000434,-0.00003123,0.00002680,0.00001904,0.00002777, -0.00005611,-0.00000664,-0.00000849,0.00000298,0.00003090,-0.00002746, 0.00004112,0.00000791,-0.00003048,-0.00005246,0.00000270,0.00000106,0. 00001660,-0.00001093,0.00001380,0.00000509,0.00000790,-0.00000262,-0.0 0011670,-0.00000862,0.00001602,0.00000625,0.00001152,-0.00005774,0.000 06730,-0.00001684,0.00015607,-0.00052370,0.00007513,0.00003616,-0.0000 5240,-0.00004102,0.00002972,-0.00000110,-0.00055340,-0.00088851,-0.001 00419,-0.00000649,-0.00014562,0.00014104,0.00004979,0.00000754,-0.0000 3587,-0.01032810,-0.00889641,0.00387101,-0.00054513,-0.00082517,0.0005 4761,-0.00025992,-0.00046823,-0.00045004,0.05928554,0.03008667,-0.0609 3580,0.00577374,-0.00004157,0.00199799,-0.07169987,-0.03801538,0.08023 061||-0.00001174,0.00000982,0.00001192,0.00000902,0.00000537,0.0000025 4,-0.00000775,-0.00000236,0.00000649,0.00000778,-0.00001952,-0.0000132 7,0.00000252,-0.00000029,0.00000087,0.,0.00000297,-0.00000157,0.000000 37,-0.00000585,-0.00000520,-0.00000098,0.00000091,-0.00000094,-0.00000 032,-0.00000048,-0.00000232,-0.00000165,-0.00000230,0.00000931,0.00000 073,0.00000015,0.00000339,-0.00000089,0.00000146,-0.00000137,0.0000036 4,0.00000854,0.00000298,0.00000169,-0.00000152,-0.00000579,0.00000132, -0.00000103,0.00000056,-0.00000747,0.00000718,-0.00001606,-0.00000207, -0.00000815,0.00000585,0.00000345,-0.00000126,0.00000744,0.00001727,0. 00000363,-0.00001208,-0.00000555,-0.00000201,0.00000812,-0.00000889,0. 00000550,0.00000217,-0.00000768,0.00000306,0.00000034,0.00000229,-0.00 000083,0.00000123,0.00000227,-0.00000161,0.00000100,0.00000283,0.00000 666,0.00000789,0.00000163,-0.00000045,-0.00000280,0.00000089,0.0000006 1,-0.00000038,0.00001041,-0.00001222,-0.00001415,-0.00000832,0.0000054 8,0.00000160,-0.00000477,-0.00000145,0.00000222|||@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 15:21:33 2018.