Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4272. 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 08-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 2\TS2 product opt freq and mo.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 -2.29453 0. 0.33632 H -2.11894 0. 1.42136 H -3.34953 0. 0.02668 C -0.41763 0.77874 -0.85071 H -0.4557 1.23102 -1.86019 C -0.41763 -0.77874 -0.85072 H -0.4557 -1.23102 -1.86019 O -1.67521 1.15775 -0.25136 O -1.67521 -1.15775 -0.25136 C 2.02132 0.67102 -0.65895 C 2.02132 -0.67102 -0.65896 C 0.793 -1.30237 -0.02952 C 0.69338 -0.77208 1.42428 C 0.69338 0.77208 1.42428 C 0.793 1.30237 -0.02952 H 2.80167 1.30833 -1.0428 H 2.80167 -1.30833 -1.0428 H 0.81854 -2.40916 -0.0406 H -0.2254 -1.1668 1.89395 H -0.2254 1.16679 1.89396 H 0.81854 2.40916 -0.0406 H 1.53995 1.15927 2.01701 H 1.53995 -1.15927 2.01701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0992 estimate D2E/DX2 ! ! R2 R(1,3) 1.0995 estimate D2E/DX2 ! ! R3 R(1,8) 1.4385 estimate D2E/DX2 ! ! R4 R(1,9) 1.4385 estimate D2E/DX2 ! ! R5 R(4,5) 1.1068 estimate D2E/DX2 ! ! R6 R(4,6) 1.5575 estimate D2E/DX2 ! ! R7 R(4,8) 1.4437 estimate D2E/DX2 ! ! R8 R(4,15) 1.5538 estimate D2E/DX2 ! ! R9 R(6,7) 1.1068 estimate D2E/DX2 ! ! R10 R(6,9) 1.4437 estimate D2E/DX2 ! ! R11 R(6,12) 1.5538 estimate D2E/DX2 ! ! R12 R(10,11) 1.342 estimate D2E/DX2 ! ! R13 R(10,15) 1.5177 estimate D2E/DX2 ! ! R14 R(10,16) 1.0782 estimate D2E/DX2 ! ! R15 R(11,12) 1.5177 estimate D2E/DX2 ! ! R16 R(11,17) 1.0782 estimate D2E/DX2 ! ! R17 R(12,13) 1.5507 estimate D2E/DX2 ! ! R18 R(12,18) 1.1071 estimate D2E/DX2 ! ! R19 R(13,14) 1.5442 estimate D2E/DX2 ! ! R20 R(13,19) 1.1048 estimate D2E/DX2 ! ! R21 R(13,23) 1.1036 estimate D2E/DX2 ! ! R22 R(14,15) 1.5507 estimate D2E/DX2 ! ! R23 R(14,20) 1.1048 estimate D2E/DX2 ! ! R24 R(14,22) 1.1036 estimate D2E/DX2 ! ! R25 R(15,21) 1.1071 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.5493 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.5431 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.543 estimate D2E/DX2 ! ! A4 A(3,1,8) 107.3403 estimate D2E/DX2 ! ! A5 A(3,1,9) 107.3403 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.187 estimate D2E/DX2 ! ! A7 A(5,4,6) 114.1189 estimate D2E/DX2 ! ! A8 A(5,4,8) 103.9684 estimate D2E/DX2 ! ! A9 A(5,4,15) 111.7851 estimate D2E/DX2 ! ! A10 A(6,4,8) 105.2197 estimate D2E/DX2 ! ! A11 A(6,4,15) 109.695 estimate D2E/DX2 ! ! A12 A(8,4,15) 111.7658 estimate D2E/DX2 ! ! A13 A(4,6,7) 114.119 estimate D2E/DX2 ! ! A14 A(4,6,9) 105.2197 estimate D2E/DX2 ! ! A15 A(4,6,12) 109.6949 estimate D2E/DX2 ! ! A16 A(7,6,9) 103.9684 estimate D2E/DX2 ! ! A17 A(7,6,12) 111.7851 estimate D2E/DX2 ! ! A18 A(9,6,12) 111.7658 estimate D2E/DX2 ! ! A19 A(1,8,4) 109.4709 estimate D2E/DX2 ! ! A20 A(1,9,6) 109.4709 estimate D2E/DX2 ! ! A21 A(11,10,15) 114.5812 estimate D2E/DX2 ! ! A22 A(11,10,16) 126.2354 estimate D2E/DX2 ! ! A23 A(15,10,16) 119.177 estimate D2E/DX2 ! ! A24 A(10,11,12) 114.5811 estimate D2E/DX2 ! ! A25 A(10,11,17) 126.2354 estimate D2E/DX2 ! ! A26 A(12,11,17) 119.177 estimate D2E/DX2 ! ! A27 A(6,12,11) 105.7357 estimate D2E/DX2 ! ! A28 A(6,12,13) 109.2803 estimate D2E/DX2 ! ! A29 A(6,12,18) 110.4623 estimate D2E/DX2 ! ! A30 A(11,12,13) 107.3699 estimate D2E/DX2 ! ! A31 A(11,12,18) 113.1432 estimate D2E/DX2 ! ! A32 A(13,12,18) 110.654 estimate D2E/DX2 ! ! A33 A(12,13,14) 109.9969 estimate D2E/DX2 ! ! A34 A(12,13,19) 109.2574 estimate D2E/DX2 ! ! A35 A(12,13,23) 109.5281 estimate D2E/DX2 ! ! A36 A(14,13,19) 110.9331 estimate D2E/DX2 ! ! A37 A(14,13,23) 110.5389 estimate D2E/DX2 ! ! A38 A(19,13,23) 106.5152 estimate D2E/DX2 ! ! A39 A(13,14,15) 109.997 estimate D2E/DX2 ! ! A40 A(13,14,20) 110.9331 estimate D2E/DX2 ! ! A41 A(13,14,22) 110.5389 estimate D2E/DX2 ! ! A42 A(15,14,20) 109.2573 estimate D2E/DX2 ! ! A43 A(15,14,22) 109.5281 estimate D2E/DX2 ! ! A44 A(20,14,22) 106.5151 estimate D2E/DX2 ! ! A45 A(4,15,10) 105.7357 estimate D2E/DX2 ! ! A46 A(4,15,14) 109.2803 estimate D2E/DX2 ! ! A47 A(4,15,21) 110.4624 estimate D2E/DX2 ! ! A48 A(10,15,14) 107.3699 estimate D2E/DX2 ! ! A49 A(10,15,21) 113.1433 estimate D2E/DX2 ! ! A50 A(14,15,21) 110.654 estimate D2E/DX2 ! ! D1 D(2,1,8,4) 100.3187 estimate D2E/DX2 ! ! D2 D(3,1,8,4) -133.5046 estimate D2E/DX2 ! ! D3 D(9,1,8,4) -18.4547 estimate D2E/DX2 ! ! D4 D(2,1,9,6) -100.3189 estimate D2E/DX2 ! ! D5 D(3,1,9,6) 133.5045 estimate D2E/DX2 ! ! D6 D(8,1,9,6) 18.4546 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -0.0001 estimate D2E/DX2 ! ! D8 D(5,4,6,9) -113.322 estimate D2E/DX2 ! ! D9 D(5,4,6,12) 126.3098 estimate D2E/DX2 ! ! D10 D(8,4,6,7) 113.3218 estimate D2E/DX2 ! ! D11 D(8,4,6,9) -0.0001 estimate D2E/DX2 ! ! D12 D(8,4,6,12) -120.3683 estimate D2E/DX2 ! ! D13 D(15,4,6,7) -126.3099 estimate D2E/DX2 ! ! D14 D(15,4,6,9) 120.3682 estimate D2E/DX2 ! ! D15 D(15,4,6,12) 0.0 estimate D2E/DX2 ! ! D16 D(5,4,8,1) 131.4969 estimate D2E/DX2 ! ! D17 D(6,4,8,1) 11.2277 estimate D2E/DX2 ! ! D18 D(15,4,8,1) -107.7653 estimate D2E/DX2 ! ! D19 D(5,4,15,10) -71.6712 estimate D2E/DX2 ! ! D20 D(5,4,15,14) 173.0418 estimate D2E/DX2 ! ! D21 D(5,4,15,21) 51.0785 estimate D2E/DX2 ! ! D22 D(6,4,15,10) 55.952 estimate D2E/DX2 ! ! D23 D(6,4,15,14) -59.3351 estimate D2E/DX2 ! ! D24 D(6,4,15,21) 178.7016 estimate D2E/DX2 ! ! D25 D(8,4,15,10) 172.2577 estimate D2E/DX2 ! ! D26 D(8,4,15,14) 56.9706 estimate D2E/DX2 ! ! D27 D(8,4,15,21) -64.9927 estimate D2E/DX2 ! ! D28 D(4,6,9,1) -11.2275 estimate D2E/DX2 ! ! D29 D(7,6,9,1) -131.4968 estimate D2E/DX2 ! ! D30 D(12,6,9,1) 107.7654 estimate D2E/DX2 ! ! D31 D(4,6,12,11) -55.952 estimate D2E/DX2 ! ! D32 D(4,6,12,13) 59.3352 estimate D2E/DX2 ! ! D33 D(4,6,12,18) -178.7016 estimate D2E/DX2 ! ! D34 D(7,6,12,11) 71.6713 estimate D2E/DX2 ! ! D35 D(7,6,12,13) -173.0415 estimate D2E/DX2 ! ! D36 D(7,6,12,18) -51.0783 estimate D2E/DX2 ! ! D37 D(9,6,12,11) -172.2576 estimate D2E/DX2 ! ! D38 D(9,6,12,13) -56.9705 estimate D2E/DX2 ! ! D39 D(9,6,12,18) 64.9928 estimate D2E/DX2 ! ! D40 D(15,10,11,12) 0.0 estimate D2E/DX2 ! ! D41 D(15,10,11,17) -179.0598 estimate D2E/DX2 ! ! D42 D(16,10,11,12) 179.0598 estimate D2E/DX2 ! ! D43 D(16,10,11,17) 0.0 estimate D2E/DX2 ! ! D44 D(11,10,15,4) -59.075 estimate D2E/DX2 ! ! D45 D(11,10,15,14) 57.513 estimate D2E/DX2 ! ! D46 D(11,10,15,21) 179.8993 estimate D2E/DX2 ! ! D47 D(16,10,15,4) 121.7935 estimate D2E/DX2 ! ! D48 D(16,10,15,14) -121.6184 estimate D2E/DX2 ! ! D49 D(16,10,15,21) 0.7678 estimate D2E/DX2 ! ! D50 D(10,11,12,6) 59.075 estimate D2E/DX2 ! ! D51 D(10,11,12,13) -57.5131 estimate D2E/DX2 ! ! D52 D(10,11,12,18) -179.8993 estimate D2E/DX2 ! ! D53 D(17,11,12,6) -121.7935 estimate D2E/DX2 ! ! D54 D(17,11,12,13) 121.6184 estimate D2E/DX2 ! ! D55 D(17,11,12,18) -0.7679 estimate D2E/DX2 ! ! D56 D(6,12,13,14) -59.5197 estimate D2E/DX2 ! ! D57 D(6,12,13,19) 62.4768 estimate D2E/DX2 ! ! D58 D(6,12,13,23) 178.7981 estimate D2E/DX2 ! ! D59 D(11,12,13,14) 54.7143 estimate D2E/DX2 ! ! D60 D(11,12,13,19) 176.7109 estimate D2E/DX2 ! ! D61 D(11,12,13,23) -66.9679 estimate D2E/DX2 ! ! D62 D(18,12,13,14) 178.6325 estimate D2E/DX2 ! ! D63 D(18,12,13,19) -59.3709 estimate D2E/DX2 ! ! D64 D(18,12,13,23) 56.9504 estimate D2E/DX2 ! ! D65 D(12,13,14,15) 0.0 estimate D2E/DX2 ! ! D66 D(12,13,14,20) 120.996 estimate D2E/DX2 ! ! D67 D(12,13,14,22) -121.0779 estimate D2E/DX2 ! ! D68 D(19,13,14,15) -120.9959 estimate D2E/DX2 ! ! D69 D(19,13,14,20) 0.0 estimate D2E/DX2 ! ! D70 D(19,13,14,22) 117.9262 estimate D2E/DX2 ! ! D71 D(23,13,14,15) 121.0779 estimate D2E/DX2 ! ! D72 D(23,13,14,20) -117.9261 estimate D2E/DX2 ! ! D73 D(23,13,14,22) 0.0 estimate D2E/DX2 ! ! D74 D(13,14,15,4) 59.5196 estimate D2E/DX2 ! ! D75 D(13,14,15,10) -54.7143 estimate D2E/DX2 ! ! D76 D(13,14,15,21) -178.6325 estimate D2E/DX2 ! ! D77 D(20,14,15,4) -62.477 estimate D2E/DX2 ! ! D78 D(20,14,15,10) -176.7109 estimate D2E/DX2 ! ! D79 D(20,14,15,21) 59.3709 estimate D2E/DX2 ! ! D80 D(22,14,15,4) -178.7982 estimate D2E/DX2 ! ! D81 D(22,14,15,10) 66.9679 estimate D2E/DX2 ! ! D82 D(22,14,15,21) -56.9503 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.294525 0.000000 0.336321 2 1 0 -2.118936 -0.000001 1.421364 3 1 0 -3.349532 -0.000001 0.026675 4 6 0 -0.417625 0.778737 -0.850713 5 1 0 -0.455699 1.231021 -1.860191 6 6 0 -0.417625 -0.778735 -0.850715 7 1 0 -0.455701 -1.231018 -1.860193 8 8 0 -1.675212 1.157749 -0.251363 9 8 0 -1.675211 -1.157749 -0.251363 10 6 0 2.021316 0.671019 -0.658953 11 6 0 2.021317 -0.671016 -0.658955 12 6 0 0.793002 -1.302371 -0.029523 13 6 0 0.693380 -0.772080 1.424278 14 6 0 0.693380 0.772076 1.424280 15 6 0 0.793001 1.302372 -0.029520 16 1 0 2.801668 1.308331 -1.042798 17 1 0 2.801669 -1.308327 -1.042802 18 1 0 0.818542 -2.409157 -0.040602 19 1 0 -0.225402 -1.166796 1.893954 20 1 0 -0.225402 1.166791 1.893958 21 1 0 0.818541 2.409157 -0.040595 22 1 0 1.539954 1.159266 2.017013 23 1 0 1.539954 -1.159271 2.017010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099159 0.000000 3 H 1.099509 1.859980 0.000000 4 C 2.353345 2.943336 3.157898 0.000000 5 H 3.117909 3.879481 3.667417 1.106823 0.000000 6 C 2.353346 2.943336 3.157898 1.557472 2.249358 7 H 3.117908 3.879481 3.667415 2.249359 2.462039 8 O 1.438507 2.082136 2.054516 1.443744 2.020126 9 O 1.438508 2.082135 2.054516 2.385523 3.127580 10 C 4.479656 4.681845 5.455856 2.448838 2.809302 11 C 4.479657 4.681846 5.455856 2.843764 3.346090 12 C 3.370880 3.504372 4.342800 2.543812 3.365810 13 C 3.272206 2.916374 4.346785 2.968998 4.015038 14 C 3.272206 2.916373 4.346785 2.531792 3.509810 15 C 3.370880 3.504371 4.342800 1.553759 2.217138 16 H 5.439199 5.656516 6.379088 3.268213 3.359248 17 H 5.439200 5.656517 6.379089 3.841430 4.210328 18 H 3.954402 4.070645 4.814707 3.513838 4.264445 19 H 2.840582 2.273812 3.822084 3.369754 4.460512 20 H 2.840582 2.273812 3.822086 2.778625 3.761754 21 H 3.954400 4.070643 4.814707 2.200606 2.514482 22 H 4.344175 3.884092 5.404851 3.492960 4.361249 23 H 4.344175 3.884093 5.404851 3.976409 4.972807 6 7 8 9 10 6 C 0.000000 7 H 1.106822 0.000000 8 O 2.385523 3.127579 0.000000 9 O 1.443744 2.020125 2.315498 0.000000 10 C 2.843764 3.346093 3.750647 4.144253 0.000000 11 C 2.448839 2.809305 4.144254 3.750648 1.342035 12 C 1.553760 2.217138 3.491917 2.482379 2.408154 13 C 2.531792 3.509809 3.484572 2.926899 2.861084 14 C 2.968998 4.015039 2.926901 3.484570 2.472547 15 C 2.543813 3.365811 2.482379 3.491916 1.517745 16 H 3.841430 4.210330 4.548791 5.172076 1.078171 17 H 3.268213 3.359251 5.172076 4.548791 2.161967 18 H 2.200606 2.514482 4.357298 2.798079 3.364002 19 H 2.778624 3.761752 3.479633 2.589288 3.865571 20 H 3.369755 4.460513 2.589292 3.479631 3.436697 21 H 3.513838 4.264446 2.798080 4.357297 2.202307 22 H 3.976409 4.972808 3.934822 4.566330 2.762406 23 H 3.492960 4.361249 4.566332 3.934819 3.277568 11 12 13 14 15 11 C 0.000000 12 C 1.517746 0.000000 13 C 2.472547 1.550700 0.000000 14 C 2.861084 2.535113 1.544156 0.000000 15 C 2.408155 2.604743 2.535114 1.550701 0.000000 16 H 2.161966 3.446336 3.854796 3.289213 2.249780 17 H 1.078171 2.249781 3.289214 3.854796 3.446337 18 H 2.202308 1.107136 2.200355 3.504538 3.711633 19 H 3.436697 2.180663 1.104788 2.196356 3.291457 20 H 3.865572 3.291457 2.196356 1.104789 2.180664 21 H 3.364001 3.711632 3.504538 2.200354 1.107135 22 H 3.277567 3.287233 2.190461 1.103601 2.183281 23 H 2.762407 2.183280 1.103601 2.190461 3.287234 16 17 18 19 20 16 H 0.000000 17 H 2.616658 0.000000 18 H 4.330924 2.479723 0.000000 19 H 4.890186 4.219920 2.525032 0.000000 20 H 4.219920 4.890187 4.197588 2.333587 0.000000 21 H 2.479722 4.330924 4.818314 4.197587 2.525032 22 H 3.313093 4.128366 4.181849 2.922702 1.769656 23 H 4.128366 3.313094 2.513248 1.769656 2.922702 21 22 23 21 H 0.000000 22 H 2.513248 0.000000 23 H 4.181848 2.318537 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.294525 0.000000 0.336321 2 1 0 -2.118936 -0.000001 1.421364 3 1 0 -3.349532 -0.000001 0.026675 4 6 0 -0.417625 0.778737 -0.850713 5 1 0 -0.455699 1.231021 -1.860191 6 6 0 -0.417625 -0.778735 -0.850715 7 1 0 -0.455701 -1.231018 -1.860193 8 8 0 -1.675212 1.157749 -0.251363 9 8 0 -1.675211 -1.157749 -0.251363 10 6 0 2.021316 0.671019 -0.658953 11 6 0 2.021317 -0.671016 -0.658955 12 6 0 0.793002 -1.302371 -0.029523 13 6 0 0.693380 -0.772080 1.424278 14 6 0 0.693380 0.772076 1.424280 15 6 0 0.793001 1.302372 -0.029520 16 1 0 2.801668 1.308331 -1.042798 17 1 0 2.801669 -1.308327 -1.042802 18 1 0 0.818542 -2.409157 -0.040602 19 1 0 -0.225402 -1.166796 1.893954 20 1 0 -0.225402 1.166791 1.893958 21 1 0 0.818541 2.409157 -0.040595 22 1 0 1.539954 1.159266 2.017013 23 1 0 1.539954 -1.159271 2.017010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949168 1.1849652 1.0822274 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.336023808969 0.000000109790 0.635554928420 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 H2 Shell 2 S 6 bf 5 - 5 -4.004208687021 -0.000001800683 2.685989040824 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 H3 Shell 3 S 6 bf 6 - 6 -6.329698107246 -0.000001655282 0.050408790276 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 C4 Shell 4 SP 6 bf 7 - 10 -0.789196738144 1.471599547571 -1.607614242004 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 11 - 11 -0.861146117488 2.326292446356 -3.515251199177 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 C6 Shell 6 SP 6 bf 12 - 15 -0.789196922166 -1.471595992067 -1.607618021456 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -0.861150187841 -2.326286992128 -3.515254978629 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 O8 Shell 8 SP 6 bf 17 - 20 -3.165691711640 2.187828577238 -0.475006884259 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 -3.165690095500 -2.187828504007 -0.475006884259 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 3.819733793395 1.268041739817 -1.245240358762 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 3.819735524553 -1.268036870930 -1.245244138214 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 1.498556495041 -2.461124768427 -0.055790038940 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 1.310298260887 -1.459019995922 2.691495702776 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 41 - 44 1.310298443335 1.459011950530 2.691499482228 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 1.498554913076 2.461126148124 -0.055784369761 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 H16 Shell 16 S 6 bf 49 - 49 5.294385435945 2.472386788817 -1.970602286239 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 5.294387016502 -2.472380214607 -1.970609845144 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 51 - 51 1.546819969703 -4.552647199157 -0.076726314766 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 -0.425948141576 -2.204925027632 3.579054713965 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 53 - 53 -0.425947865852 2.204915309630 3.579062272869 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 54 - 54 1.546818649282 4.552646683092 -0.076713086683 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 2.910091500305 2.190694911895 3.811602522152 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 2.910091226360 -2.190705047067 3.811596852973 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 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1836565021 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113671565934 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9970 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16233 -1.10536 -1.04694 -0.97066 -0.95942 Alpha occ. eigenvalues -- -0.94987 -0.85908 -0.80712 -0.77378 -0.76134 Alpha occ. eigenvalues -- -0.66505 -0.64969 -0.63611 -0.61521 -0.56583 Alpha occ. eigenvalues -- -0.56243 -0.55614 -0.51826 -0.51799 -0.50281 Alpha occ. eigenvalues -- -0.49214 -0.48782 -0.47043 -0.46948 -0.43644 Alpha occ. eigenvalues -- -0.41417 -0.41379 -0.38131 -0.38061 -0.35622 Alpha virt. eigenvalues -- 0.02852 0.05999 0.08034 0.11105 0.12194 Alpha virt. eigenvalues -- 0.12542 0.13408 0.13939 0.14476 0.14676 Alpha virt. eigenvalues -- 0.15436 0.16559 0.17454 0.18612 0.19247 Alpha virt. eigenvalues -- 0.19604 0.20205 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22151 0.22224 0.22338 0.22459 0.23383 Alpha virt. eigenvalues -- 0.23428 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16233 -1.10536 -1.04694 -0.97066 -0.95942 1 1 C 1S 0.26412 0.27544 0.00000 0.31872 0.00000 2 1PX 0.13120 0.07960 0.00000 -0.02987 0.00000 3 1PY 0.00000 0.00000 -0.25371 0.00000 0.12557 4 1PZ -0.08700 -0.08807 0.00000 0.03538 0.00000 5 2 H 1S 0.09620 0.08288 0.00000 0.16530 0.00000 6 3 H 1S 0.07401 0.09710 0.00000 0.14765 0.00000 7 4 C 1S 0.33286 -0.05052 -0.18532 -0.33129 -0.17864 8 1PX -0.05408 -0.18247 0.11155 0.00977 -0.11423 9 1PY -0.06842 0.00096 -0.10304 0.04503 -0.10168 10 1PZ 0.08299 0.00652 -0.06886 0.06380 -0.02703 11 5 H 1S 0.10437 -0.02338 -0.07331 -0.16575 -0.08721 12 6 C 1S 0.33286 -0.05052 0.18532 -0.33129 0.17865 13 1PX -0.05408 -0.18247 -0.11155 0.00977 0.11423 14 1PY 0.06842 -0.00096 -0.10304 -0.04503 -0.10168 15 1PZ 0.08299 0.00652 0.06886 0.06380 0.02702 16 7 H 1S 0.10437 -0.02338 0.07331 -0.16575 0.08721 17 8 O 1S 0.36566 0.34041 -0.60495 0.01288 0.18630 18 1PX 0.08411 -0.02087 -0.07586 -0.16605 -0.08855 19 1PY -0.16397 -0.13463 0.08051 -0.05615 -0.04194 20 1PZ -0.00322 0.01646 0.00596 0.13351 0.03574 21 9 O 1S 0.36566 0.34040 0.60496 0.01287 -0.18630 22 1PX 0.08411 -0.02087 0.07586 -0.16605 0.08856 23 1PY 0.16397 0.13463 0.08051 0.05614 -0.04195 24 1PZ -0.00322 0.01646 -0.00596 0.13351 -0.03574 25 10 C 1S 0.15806 -0.30178 -0.02464 -0.05151 -0.18336 26 1PX -0.06563 0.07890 0.01577 0.01940 0.07485 27 1PY -0.03782 0.07254 -0.01991 0.01540 -0.13850 28 1PZ 0.02860 -0.04320 -0.00572 0.04633 -0.03709 29 11 C 1S 0.15806 -0.30178 0.02463 -0.05151 0.18335 30 1PX -0.06563 0.07890 -0.01577 0.01940 -0.07485 31 1PY 0.03782 -0.07254 -0.01991 -0.01540 -0.13850 32 1PZ 0.02860 -0.04320 0.00572 0.04633 0.03709 33 12 C 1S 0.22553 -0.27857 0.10793 0.00092 0.43374 34 1PX -0.03597 -0.04877 -0.04216 0.05369 0.00442 35 1PY 0.07634 -0.08347 -0.00673 0.00036 -0.02853 36 1PZ -0.00665 0.00096 -0.00812 0.16257 -0.00333 37 13 C 1S 0.17711 -0.22236 0.04497 0.36577 0.20641 38 1PX -0.01159 -0.02571 -0.00825 0.00637 0.00773 39 1PY 0.03034 -0.03670 -0.02677 0.07160 -0.12067 40 1PZ -0.06255 0.06959 -0.02129 0.04208 -0.07922 41 14 C 1S 0.17711 -0.22236 -0.04497 0.36577 -0.20642 42 1PX -0.01159 -0.02571 0.00825 0.00637 -0.00773 43 1PY -0.03034 0.03670 -0.02677 -0.07160 -0.12067 44 1PZ -0.06255 0.06959 0.02129 0.04208 0.07922 45 15 C 1S 0.22553 -0.27857 -0.10793 0.00092 -0.43374 46 1PX -0.03597 -0.04877 0.04216 0.05369 -0.00442 47 1PY -0.07634 0.08347 -0.00673 -0.00036 -0.02853 48 1PZ -0.00665 0.00096 0.00812 0.16257 0.00333 49 16 H 1S 0.04010 -0.08891 -0.01119 -0.02061 -0.09241 50 17 H 1S 0.04010 -0.08891 0.01119 -0.02061 0.09240 51 18 H 1S 0.06953 -0.08785 0.05267 0.00068 0.20926 52 19 H 1S 0.07564 -0.06732 0.02815 0.16499 0.09406 53 20 H 1S 0.07564 -0.06732 -0.02815 0.16499 -0.09406 54 21 H 1S 0.06953 -0.08785 -0.05267 0.00068 -0.20926 55 22 H 1S 0.05863 -0.08893 -0.01679 0.16833 -0.09726 56 23 H 1S 0.05863 -0.08893 0.01679 0.16833 0.09725 6 7 8 9 10 O O O O O Eigenvalues -- -0.94987 -0.85908 -0.80712 -0.77378 -0.76134 1 1 C 1S 0.27571 0.44111 0.00000 -0.02437 0.00000 2 1PX -0.03405 -0.10670 0.00000 -0.00045 0.00000 3 1PY 0.00000 0.00000 -0.23130 0.00000 0.10932 4 1PZ -0.01582 0.10132 0.00000 0.01023 0.00000 5 2 H 1S 0.10070 0.24139 0.00000 -0.01305 0.00000 6 3 H 1S 0.13858 0.23828 0.00000 -0.01204 0.00000 7 4 C 1S -0.17378 0.18960 0.32454 -0.15591 -0.07217 8 1PX 0.02790 0.16209 -0.03765 0.10699 0.06243 9 1PY 0.00618 -0.13140 0.16950 0.18623 -0.03758 10 1PZ -0.01792 -0.05460 -0.05091 0.14192 -0.02811 11 5 H 1S -0.06678 0.08237 0.20867 -0.10223 -0.02646 12 6 C 1S -0.17378 0.18960 -0.32454 -0.15591 0.07217 13 1PX 0.02790 0.16209 0.03765 0.10699 -0.06243 14 1PY -0.00618 0.13140 0.16950 -0.18623 -0.03758 15 1PZ -0.01792 -0.05460 0.05091 0.14192 0.02811 16 7 H 1S -0.06678 0.08237 -0.20867 -0.10223 0.02646 17 8 O 1S 0.04567 -0.34415 -0.09117 0.15493 0.04714 18 1PX -0.14881 -0.10619 0.25729 -0.03421 -0.13220 19 1PY -0.06839 -0.14239 0.05827 0.09969 -0.02594 20 1PZ 0.07935 0.09831 -0.18224 0.07693 0.06171 21 9 O 1S 0.04567 -0.34416 0.09117 0.15493 -0.04714 22 1PX -0.14881 -0.10619 -0.25729 -0.03421 0.13220 23 1PY 0.06839 0.14239 0.05827 -0.09969 -0.02594 24 1PZ 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0.00061 -0.00008 0.00119 -0.00568 18 1PX -0.00142 -0.00257 -0.00690 0.00432 -0.00037 19 1PY 0.00718 0.00157 -0.00929 0.00589 0.00812 20 1PZ 0.00175 0.00251 -0.00393 -0.00952 0.01421 21 9 O 1S -0.00250 -0.00061 0.00008 -0.00119 -0.00568 22 1PX -0.00142 0.00257 0.00690 -0.00432 -0.00038 23 1PY -0.00718 0.00157 -0.00929 0.00589 -0.00812 24 1PZ 0.00175 -0.00251 0.00393 0.00952 0.01421 25 10 C 1S -0.27531 -0.02754 -0.29300 0.02285 -0.02371 26 1PX -0.16234 0.00335 -0.22767 -0.29319 -0.00426 27 1PY -0.24865 -0.03516 0.14260 -0.32919 -0.02196 28 1PZ 0.07758 -0.00140 0.11270 0.15025 0.01974 29 11 C 1S -0.27530 0.02754 0.29300 -0.02285 -0.02372 30 1PX -0.16234 -0.00335 0.22767 0.29319 -0.00427 31 1PY 0.24866 -0.03516 0.14259 -0.32919 0.02195 32 1PZ 0.07758 0.00140 -0.11270 -0.15025 0.01974 33 12 C 1S 0.13905 -0.01246 0.23106 -0.02345 -0.05495 34 1PX 0.09393 -0.07699 -0.00168 0.03720 0.01326 35 1PY -0.17036 0.01363 -0.22704 0.26013 0.04015 36 1PZ -0.04404 -0.00640 0.01502 -0.00812 -0.10470 37 13 C 1S -0.00159 0.01847 -0.03254 -0.02496 0.37561 38 1PX -0.05274 0.47332 -0.00097 -0.03241 -0.02736 39 1PY 0.00942 0.00104 0.08140 -0.06253 -0.22355 40 1PZ -0.00930 0.04054 0.03054 0.04873 0.16044 41 14 C 1S -0.00159 -0.01847 0.03254 0.02496 0.37572 42 1PX -0.05274 -0.47331 0.00097 0.03241 -0.02737 43 1PY -0.00942 0.00104 0.08140 -0.06253 0.22356 44 1PZ -0.00930 -0.04054 -0.03054 -0.04873 0.16051 45 15 C 1S 0.13905 0.01246 -0.23107 0.02345 -0.05495 46 1PX 0.09393 0.07699 0.00168 -0.03719 0.01326 47 1PY 0.17035 0.01363 -0.22704 0.26013 -0.04014 48 1PZ -0.04404 0.00640 -0.01502 0.00812 -0.10472 49 16 H 1S 0.45140 0.03517 0.30802 0.37914 0.03464 50 17 H 1S 0.45140 -0.03517 -0.30802 -0.37913 0.03464 51 18 H 1S -0.24416 0.02212 -0.33429 0.23148 0.06952 52 19 H 1S -0.03039 0.34803 0.03833 -0.04423 -0.36908 53 20 H 1S -0.03039 -0.34803 -0.03833 0.04423 -0.36918 54 21 H 1S -0.24415 -0.02211 0.33430 -0.23148 0.06951 55 22 H 1S 0.04575 0.37590 -0.03796 0.00206 -0.33261 56 23 H 1S 0.04574 -0.37590 0.03796 -0.00205 -0.33251 56 V Eigenvalues -- 0.23428 1 1 C 1S -0.00001 2 1PX 0.00000 3 1PY -0.01165 4 1PZ -0.00001 5 2 H 1S 0.00002 6 3 H 1S 0.00000 7 4 C 1S 0.00369 8 1PX 0.01589 9 1PY 0.01635 10 1PZ -0.01079 11 5 H 1S -0.01321 12 6 C 1S -0.00369 13 1PX -0.01590 14 1PY 0.01635 15 1PZ 0.01080 16 7 H 1S 0.01322 17 8 O 1S 0.00201 18 1PX -0.00362 19 1PY -0.00709 20 1PZ -0.00663 21 9 O 1S -0.00202 22 1PX 0.00362 23 1PY -0.00709 24 1PZ 0.00663 25 10 C 1S -0.01910 26 1PX -0.02026 27 1PY 0.03267 28 1PZ -0.00953 29 11 C 1S 0.01910 30 1PX 0.02026 31 1PY 0.03268 32 1PZ 0.00954 33 12 C 1S 0.01811 34 1PX 0.00558 35 1PY -0.03954 36 1PZ -0.06045 37 13 C 1S 0.40491 38 1PX -0.03226 39 1PY -0.06423 40 1PZ 0.22873 41 14 C 1S -0.40480 42 1PX 0.03225 43 1PY -0.06416 44 1PZ -0.22868 45 15 C 1S -0.01813 46 1PX -0.00558 47 1PY -0.03955 48 1PZ 0.06042 49 16 H 1S 0.00477 50 17 H 1S -0.00476 51 18 H 1S -0.03247 52 19 H 1S -0.38089 53 20 H 1S 0.38079 54 21 H 1S 0.03249 55 22 H 1S 0.35209 56 23 H 1S -0.35218 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19 1PY 1.42860 20 1PZ 1.78301 21 9 O 1S 1.85780 22 1PX 1.41740 23 1PY 1.42860 24 1PZ 1.78301 25 10 C 1S 1.12001 26 1PX 1.02950 27 1PY 1.01269 28 1PZ 1.01032 29 11 C 1S 1.12001 30 1PX 1.02950 31 1PY 1.01269 32 1PZ 1.01032 33 12 C 1S 1.09983 34 1PX 0.96241 35 1PY 1.07546 36 1PZ 0.98444 37 13 C 1S 1.09258 38 1PX 1.14960 39 1PY 1.00040 40 1PZ 1.01407 41 14 C 1S 1.09258 42 1PX 1.14960 43 1PY 1.00040 44 1PZ 1.01407 45 15 C 1S 1.09983 46 1PX 0.96241 47 1PY 1.07546 48 1PZ 0.98444 49 16 H 1S 0.85345 50 17 H 1S 0.85345 51 18 H 1S 0.86011 52 19 H 1S 0.85913 53 20 H 1S 0.85913 54 21 H 1S 0.86011 55 22 H 1S 0.86613 56 23 H 1S 0.86613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.770513 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888574 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867808 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.897382 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862238 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.897382 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.256651 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.256651 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.122128 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853453 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853453 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860109 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.859130 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859130 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.860109 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.866131 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.866131 Mulliken charges: 1 1 C 0.229487 2 H 0.111426 3 H 0.132192 4 C 0.102618 5 H 0.137762 6 C 0.102618 7 H 0.137762 8 O -0.486817 9 O -0.486817 10 C -0.172513 11 C -0.172513 12 C -0.122128 13 C -0.256651 14 C -0.256651 15 C -0.122128 16 H 0.146547 17 H 0.146547 18 H 0.139891 19 H 0.140870 20 H 0.140870 21 H 0.139891 22 H 0.133869 23 H 0.133869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.473105 4 C 0.240380 6 C 0.240380 8 O -0.486817 9 O -0.486817 10 C -0.025966 11 C -0.025966 12 C 0.017763 13 C 0.018088 14 C 0.018088 15 C 0.017763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6017 Y= 0.0000 Z= 0.4159 Tot= 1.6549 N-N= 3.891836565021D+02 E-N=-7.019196702811D+02 KE=-3.769932741833D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162333 -1.094292 2 O -1.105355 -1.059423 3 O -1.046940 -0.882002 4 O -0.970655 -0.983700 5 O -0.959422 -0.976160 6 O -0.949870 -0.960469 7 O -0.859084 -0.813279 8 O -0.807119 -0.777653 9 O -0.773778 -0.781768 10 O -0.761335 -0.785874 11 O -0.665050 -0.657060 12 O -0.649693 -0.635292 13 O -0.636106 -0.623936 14 O -0.615207 -0.556235 15 O -0.565828 -0.554841 16 O -0.562434 -0.550366 17 O -0.556135 -0.521948 18 O -0.518256 -0.488711 19 O -0.517994 -0.521244 20 O -0.502809 -0.525082 21 O -0.492145 -0.458993 22 O -0.487815 -0.515544 23 O -0.470430 -0.350162 24 O -0.469482 -0.462493 25 O -0.436441 -0.439612 26 O -0.414174 -0.436408 27 O -0.413790 -0.433916 28 O -0.381315 -0.379832 29 O -0.380612 -0.322400 30 O -0.356221 -0.300968 31 V 0.028519 -0.286041 32 V 0.059986 -0.202094 33 V 0.080344 -0.165515 34 V 0.111047 -0.172467 35 V 0.121941 -0.226930 36 V 0.125418 -0.213464 37 V 0.134080 -0.204813 38 V 0.139387 -0.229752 39 V 0.144762 -0.210386 40 V 0.146756 -0.197042 41 V 0.154361 -0.242796 42 V 0.165590 -0.116590 43 V 0.174540 -0.234518 44 V 0.186122 -0.276638 45 V 0.192475 -0.271140 46 V 0.196042 -0.249997 47 V 0.202051 -0.273101 48 V 0.202876 -0.250433 49 V 0.205074 -0.251800 50 V 0.209083 -0.272240 51 V 0.221510 -0.255642 52 V 0.222239 -0.252636 53 V 0.223383 -0.246649 54 V 0.224589 -0.216157 55 V 0.233829 -0.269818 56 V 0.234275 -0.279191 Total kinetic energy from orbitals=-3.769932741833D+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 -0.000102263 -0.000000267 0.000061507 2 1 -0.000017130 0.000000084 -0.000025633 3 1 0.000029670 0.000000066 0.000027695 4 6 0.000039335 0.000030050 -0.000034663 5 1 0.000002247 -0.000005121 0.000009153 6 6 0.000039410 -0.000030245 -0.000034040 7 1 0.000002349 0.000005177 0.000009050 8 8 -0.000019878 0.000035182 -0.000015328 9 8 -0.000019709 -0.000034907 -0.000015467 10 6 0.000001266 0.000006366 0.000003955 11 6 0.000000800 -0.000006487 0.000004192 12 6 0.000010825 -0.000001873 -0.000004397 13 6 0.000011744 0.000000720 0.000006676 14 6 0.000011513 -0.000000343 0.000006766 15 6 0.000010885 0.000001178 -0.000003705 16 1 0.000000446 0.000000093 -0.000000208 17 1 0.000000390 0.000000034 -0.000000155 18 1 -0.000000018 -0.000000125 -0.000000876 19 1 0.000000297 -0.000003274 0.000004652 20 1 0.000000481 0.000003163 0.000004514 21 1 -0.000000071 0.000000607 -0.000000927 22 1 -0.000001321 -0.000001194 -0.000001433 23 1 -0.000001270 0.000001118 -0.000001330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102263 RMS 0.000020462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064571 RMS 0.000012707 Search for a local minimum. Step number 1 out of a maximum of 138 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 --- 0.00363 0.00609 0.01171 0.01259 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03111 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05501 0.06858 0.07171 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08375 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10365 Eigenvalues --- 0.11511 0.11978 0.12057 0.15986 0.15998 Eigenvalues --- 0.16291 0.18921 0.20783 0.23749 0.24149 Eigenvalues --- 0.25431 0.25787 0.27145 0.27713 0.27808 Eigenvalues --- 0.29934 0.32905 0.32905 0.32939 0.32939 Eigenvalues --- 0.33158 0.33158 0.33287 0.33287 0.33736 Eigenvalues --- 0.33775 0.36142 0.36216 0.36216 0.36269 Eigenvalues --- 0.39158 0.39365 0.50944 RFO step: Lambda=-9.71050337D-08 EMin= 3.62607794D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021447 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07711 -0.00003 0.00000 -0.00008 -0.00008 2.07703 R2 2.07777 -0.00004 0.00000 -0.00011 -0.00011 2.07766 R3 2.71839 0.00006 0.00000 0.00015 0.00015 2.71854 R4 2.71839 0.00006 0.00000 0.00015 0.00015 2.71854 R5 2.09159 -0.00001 0.00000 -0.00003 -0.00003 2.09156 R6 2.94320 0.00003 0.00000 0.00008 0.00008 2.94328 R7 2.72828 0.00006 0.00000 0.00016 0.00016 2.72844 R8 2.93618 0.00002 0.00000 0.00008 0.00008 2.93626 R9 2.09159 -0.00001 0.00000 -0.00003 -0.00003 2.09156 R10 2.72828 0.00006 0.00000 0.00016 0.00016 2.72844 R11 2.93618 0.00002 0.00000 0.00008 0.00008 2.93626 R12 2.53608 0.00000 0.00000 0.00002 0.00002 2.53610 R13 2.86812 0.00000 0.00000 0.00000 0.00000 2.86813 R14 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R15 2.86812 0.00000 0.00000 0.00000 0.00000 2.86813 R16 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R17 2.93040 0.00001 0.00000 0.00003 0.00003 2.93043 R18 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R19 2.91803 0.00001 0.00000 0.00001 0.00001 2.91804 R20 2.08775 0.00000 0.00000 0.00001 0.00001 2.08776 R21 2.08550 0.00000 0.00000 -0.00001 -0.00001 2.08550 R22 2.93040 0.00001 0.00000 0.00003 0.00003 2.93043 R23 2.08775 0.00000 0.00000 0.00001 0.00001 2.08776 R24 2.08550 0.00000 0.00000 -0.00001 -0.00001 2.08550 R25 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A1 2.01672 -0.00002 0.00000 -0.00013 -0.00013 2.01659 A2 1.91189 0.00001 0.00000 0.00003 0.00003 1.91192 A3 1.91189 0.00001 0.00000 0.00003 0.00003 1.91192 A4 1.87344 0.00002 0.00000 0.00010 0.00010 1.87354 A5 1.87344 0.00002 0.00000 0.00010 0.00010 1.87354 A6 1.87077 -0.00004 0.00000 -0.00013 -0.00013 1.87064 A7 1.99175 0.00000 0.00000 -0.00004 -0.00004 1.99171 A8 1.81459 0.00000 0.00000 -0.00002 -0.00002 1.81457 A9 1.95102 0.00000 0.00000 -0.00005 -0.00005 1.95096 A10 1.83643 -0.00001 0.00000 -0.00002 -0.00002 1.83641 A11 1.91454 -0.00001 0.00000 -0.00002 -0.00002 1.91452 A12 1.95068 0.00002 0.00000 0.00017 0.00017 1.95086 A13 1.99175 0.00000 0.00000 -0.00004 -0.00004 1.99171 A14 1.83643 -0.00001 0.00000 -0.00002 -0.00002 1.83641 A15 1.91454 -0.00001 0.00000 -0.00002 -0.00002 1.91452 A16 1.81459 0.00000 0.00000 -0.00002 -0.00002 1.81457 A17 1.95102 0.00000 0.00000 -0.00005 -0.00005 1.95096 A18 1.95068 0.00002 0.00000 0.00017 0.00017 1.95085 A19 1.91063 0.00002 0.00000 0.00010 0.00010 1.91072 A20 1.91063 0.00002 0.00000 0.00010 0.00010 1.91072 A21 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A22 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A23 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A24 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A25 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A26 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A27 1.84544 0.00000 0.00000 -0.00002 -0.00002 1.84542 A28 1.90730 0.00001 0.00000 0.00012 0.00012 1.90742 A29 1.92793 0.00000 0.00000 -0.00001 -0.00001 1.92792 A30 1.87396 -0.00001 0.00000 -0.00008 -0.00008 1.87388 A31 1.97472 0.00000 0.00000 -0.00001 -0.00001 1.97471 A32 1.93128 0.00000 0.00000 0.00000 0.00000 1.93128 A33 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A34 1.90690 0.00000 0.00000 0.00004 0.00004 1.90694 A35 1.91163 0.00000 0.00000 -0.00003 -0.00003 1.91160 A36 1.93615 0.00000 0.00000 0.00004 0.00004 1.93618 A37 1.92927 0.00000 0.00000 -0.00003 -0.00003 1.92924 A38 1.85904 0.00000 0.00000 -0.00002 -0.00002 1.85902 A39 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A40 1.93615 0.00000 0.00000 0.00004 0.00004 1.93618 A41 1.92927 0.00000 0.00000 -0.00003 -0.00003 1.92924 A42 1.90690 0.00000 0.00000 0.00004 0.00004 1.90694 A43 1.91163 0.00000 0.00000 -0.00003 -0.00003 1.91160 A44 1.85904 0.00000 0.00000 -0.00002 -0.00002 1.85902 A45 1.84544 0.00000 0.00000 -0.00002 -0.00002 1.84542 A46 1.90730 0.00001 0.00000 0.00012 0.00012 1.90742 A47 1.92793 0.00000 0.00000 -0.00001 -0.00001 1.92792 A48 1.87396 -0.00001 0.00000 -0.00008 -0.00008 1.87388 A49 1.97472 0.00000 0.00000 -0.00001 -0.00001 1.97471 A50 1.93128 0.00000 0.00000 0.00000 0.00000 1.93128 D1 1.75089 0.00000 0.00000 0.00005 0.00005 1.75094 D2 -2.33009 0.00000 0.00000 -0.00003 -0.00003 -2.33012 D3 -0.32210 0.00001 0.00000 0.00007 0.00007 -0.32202 D4 -1.75089 0.00000 0.00000 -0.00005 -0.00005 -1.75094 D5 2.33009 0.00000 0.00000 0.00003 0.00003 2.33012 D6 0.32209 -0.00001 0.00000 -0.00007 -0.00007 0.32202 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.97784 0.00001 0.00000 0.00006 0.00006 -1.97778 D9 2.20452 -0.00001 0.00000 -0.00012 -0.00012 2.20440 D10 1.97784 -0.00001 0.00000 -0.00006 -0.00006 1.97778 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.10082 -0.00001 0.00000 -0.00018 -0.00018 -2.10101 D13 -2.20452 0.00001 0.00000 0.00012 0.00012 -2.20440 D14 2.10082 0.00001 0.00000 0.00018 0.00018 2.10100 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.29505 0.00000 0.00000 -0.00009 -0.00009 2.29496 D17 0.19596 0.00000 0.00000 -0.00003 -0.00003 0.19593 D18 -1.88086 0.00000 0.00000 -0.00008 -0.00008 -1.88094 D19 -1.25090 0.00000 0.00000 0.00013 0.00013 -1.25077 D20 3.02015 0.00001 0.00000 0.00017 0.00017 3.02032 D21 0.89149 0.00000 0.00000 0.00010 0.00010 0.89159 D22 0.97655 0.00000 0.00000 0.00002 0.00002 0.97657 D23 -1.03559 0.00001 0.00000 0.00006 0.00006 -1.03553 D24 3.11893 0.00000 0.00000 -0.00001 -0.00001 3.11892 D25 3.00646 0.00000 0.00000 0.00008 0.00008 3.00655 D26 0.99432 0.00000 0.00000 0.00012 0.00012 0.99445 D27 -1.13434 0.00000 0.00000 0.00005 0.00005 -1.13428 D28 -0.19596 0.00000 0.00000 0.00003 0.00003 -0.19593 D29 -2.29505 0.00000 0.00000 0.00009 0.00009 -2.29496 D30 1.88086 0.00000 0.00000 0.00008 0.00008 1.88094 D31 -0.97655 0.00000 0.00000 -0.00002 -0.00002 -0.97657 D32 1.03559 -0.00001 0.00000 -0.00006 -0.00006 1.03553 D33 -3.11893 0.00000 0.00000 0.00001 0.00001 -3.11892 D34 1.25090 0.00000 0.00000 -0.00013 -0.00013 1.25077 D35 -3.02014 -0.00001 0.00000 -0.00017 -0.00017 -3.02032 D36 -0.89148 0.00000 0.00000 -0.00010 -0.00010 -0.89158 D37 -3.00646 0.00000 0.00000 -0.00009 -0.00009 -3.00655 D38 -0.99432 0.00000 0.00000 -0.00013 -0.00013 -0.99445 D39 1.13434 0.00000 0.00000 -0.00005 -0.00005 1.13429 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.12518 0.00000 0.00000 0.00000 0.00000 -3.12518 D42 3.12518 0.00000 0.00000 0.00000 0.00000 3.12518 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.03105 -0.00001 0.00000 -0.00004 -0.00004 -1.03109 D45 1.00379 0.00001 0.00000 0.00006 0.00006 1.00385 D46 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D47 2.12570 -0.00001 0.00000 -0.00004 -0.00004 2.12566 D48 -2.12264 0.00001 0.00000 0.00006 0.00006 -2.12259 D49 0.01340 0.00000 0.00000 0.00000 0.00000 0.01340 D50 1.03105 0.00001 0.00000 0.00004 0.00004 1.03109 D51 -1.00379 -0.00001 0.00000 -0.00006 -0.00006 -1.00385 D52 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13983 D53 -2.12570 0.00001 0.00000 0.00004 0.00004 -2.12566 D54 2.12264 -0.00001 0.00000 -0.00006 -0.00006 2.12259 D55 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D56 -1.03882 0.00000 0.00000 0.00005 0.00005 -1.03876 D57 1.09043 0.00000 0.00000 0.00012 0.00012 1.09055 D58 3.12062 0.00000 0.00000 0.00010 0.00010 3.12072 D59 0.95494 0.00000 0.00000 0.00005 0.00005 0.95499 D60 3.08419 0.00000 0.00000 0.00012 0.00012 3.08431 D61 -1.16881 0.00000 0.00000 0.00010 0.00010 -1.16871 D62 3.11773 0.00000 0.00000 -0.00001 -0.00001 3.11771 D63 -1.03622 0.00000 0.00000 0.00005 0.00005 -1.03616 D64 0.99397 0.00000 0.00000 0.00004 0.00004 0.99401 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.11178 0.00000 0.00000 0.00007 0.00007 2.11185 D67 -2.11321 0.00000 0.00000 0.00005 0.00005 -2.11316 D68 -2.11178 0.00000 0.00000 -0.00007 -0.00007 -2.11185 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.05820 0.00000 0.00000 -0.00002 -0.00002 2.05818 D71 2.11321 0.00000 0.00000 -0.00005 -0.00005 2.11316 D72 -2.05820 0.00000 0.00000 0.00002 0.00002 -2.05818 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 1.03881 0.00000 0.00000 -0.00005 -0.00005 1.03876 D75 -0.95494 0.00000 0.00000 -0.00005 -0.00005 -0.95499 D76 -3.11773 0.00000 0.00000 0.00002 0.00002 -3.11771 D77 -1.09043 0.00000 0.00000 -0.00012 -0.00012 -1.09055 D78 -3.08419 0.00000 0.00000 -0.00012 -0.00012 -3.08431 D79 1.03622 0.00000 0.00000 -0.00005 -0.00005 1.03616 D80 -3.12062 0.00000 0.00000 -0.00010 -0.00010 -3.12072 D81 1.16881 0.00000 0.00000 -0.00010 -0.00010 1.16871 D82 -0.99397 0.00000 0.00000 -0.00004 -0.00004 -0.99401 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001386 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-4.855239D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0992 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4385 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4385 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.1068 -DE/DX = 0.0 ! ! R6 R(4,6) 1.5575 -DE/DX = 0.0 ! ! R7 R(4,8) 1.4437 -DE/DX = 0.0001 ! ! R8 R(4,15) 1.5538 -DE/DX = 0.0 ! ! R9 R(6,7) 1.1068 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4437 -DE/DX = 0.0001 ! ! R11 R(6,12) 1.5538 -DE/DX = 0.0 ! ! R12 R(10,11) 1.342 -DE/DX = 0.0 ! ! R13 R(10,15) 1.5177 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0782 -DE/DX = 0.0 ! ! R15 R(11,12) 1.5177 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0782 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5507 -DE/DX = 0.0 ! ! R18 R(12,18) 1.1071 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5442 -DE/DX = 0.0 ! ! R20 R(13,19) 1.1048 -DE/DX = 0.0 ! ! R21 R(13,23) 1.1036 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5507 -DE/DX = 0.0 ! ! R23 R(14,20) 1.1048 -DE/DX = 0.0 ! ! R24 R(14,22) 1.1036 -DE/DX = 0.0 ! ! R25 R(15,21) 1.1071 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5493 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.5431 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.543 -DE/DX = 0.0 ! ! A4 A(3,1,8) 107.3403 -DE/DX = 0.0 ! ! A5 A(3,1,9) 107.3403 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.187 -DE/DX = 0.0 ! ! A7 A(5,4,6) 114.1189 -DE/DX = 0.0 ! ! A8 A(5,4,8) 103.9684 -DE/DX = 0.0 ! ! A9 A(5,4,15) 111.7851 -DE/DX = 0.0 ! ! A10 A(6,4,8) 105.2197 -DE/DX = 0.0 ! ! A11 A(6,4,15) 109.695 -DE/DX = 0.0 ! ! A12 A(8,4,15) 111.7658 -DE/DX = 0.0 ! ! A13 A(4,6,7) 114.119 -DE/DX = 0.0 ! ! A14 A(4,6,9) 105.2197 -DE/DX = 0.0 ! ! A15 A(4,6,12) 109.6949 -DE/DX = 0.0 ! ! A16 A(7,6,9) 103.9684 -DE/DX = 0.0 ! ! A17 A(7,6,12) 111.7851 -DE/DX = 0.0 ! ! A18 A(9,6,12) 111.7658 -DE/DX = 0.0 ! ! A19 A(1,8,4) 109.4709 -DE/DX = 0.0 ! ! A20 A(1,9,6) 109.4709 -DE/DX = 0.0 ! ! A21 A(11,10,15) 114.5812 -DE/DX = 0.0 ! ! A22 A(11,10,16) 126.2354 -DE/DX = 0.0 ! ! A23 A(15,10,16) 119.177 -DE/DX = 0.0 ! ! A24 A(10,11,12) 114.5811 -DE/DX = 0.0 ! ! A25 A(10,11,17) 126.2354 -DE/DX = 0.0 ! ! A26 A(12,11,17) 119.177 -DE/DX = 0.0 ! ! A27 A(6,12,11) 105.7357 -DE/DX = 0.0 ! ! A28 A(6,12,13) 109.2803 -DE/DX = 0.0 ! ! A29 A(6,12,18) 110.4623 -DE/DX = 0.0 ! ! A30 A(11,12,13) 107.3699 -DE/DX = 0.0 ! ! A31 A(11,12,18) 113.1432 -DE/DX = 0.0 ! ! A32 A(13,12,18) 110.654 -DE/DX = 0.0 ! ! A33 A(12,13,14) 109.9969 -DE/DX = 0.0 ! ! A34 A(12,13,19) 109.2574 -DE/DX = 0.0 ! ! A35 A(12,13,23) 109.5281 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.9331 -DE/DX = 0.0 ! ! A37 A(14,13,23) 110.5389 -DE/DX = 0.0 ! ! A38 A(19,13,23) 106.5152 -DE/DX = 0.0 ! ! A39 A(13,14,15) 109.997 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.9331 -DE/DX = 0.0 ! ! A41 A(13,14,22) 110.5389 -DE/DX = 0.0 ! ! A42 A(15,14,20) 109.2573 -DE/DX = 0.0 ! ! A43 A(15,14,22) 109.5281 -DE/DX = 0.0 ! ! A44 A(20,14,22) 106.5151 -DE/DX = 0.0 ! ! A45 A(4,15,10) 105.7357 -DE/DX = 0.0 ! ! A46 A(4,15,14) 109.2803 -DE/DX = 0.0 ! ! A47 A(4,15,21) 110.4624 -DE/DX = 0.0 ! ! A48 A(10,15,14) 107.3699 -DE/DX = 0.0 ! ! A49 A(10,15,21) 113.1433 -DE/DX = 0.0 ! ! A50 A(14,15,21) 110.654 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) 100.3187 -DE/DX = 0.0 ! ! D2 D(3,1,8,4) -133.5046 -DE/DX = 0.0 ! ! D3 D(9,1,8,4) -18.4547 -DE/DX = 0.0 ! ! D4 D(2,1,9,6) -100.3189 -DE/DX = 0.0 ! ! D5 D(3,1,9,6) 133.5045 -DE/DX = 0.0 ! ! D6 D(8,1,9,6) 18.4546 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.0001 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) -113.322 -DE/DX = 0.0 ! ! D9 D(5,4,6,12) 126.3098 -DE/DX = 0.0 ! ! D10 D(8,4,6,7) 113.3218 -DE/DX = 0.0 ! ! D11 D(8,4,6,9) -0.0001 -DE/DX = 0.0 ! ! D12 D(8,4,6,12) -120.3683 -DE/DX = 0.0 ! ! D13 D(15,4,6,7) -126.3099 -DE/DX = 0.0 ! ! D14 D(15,4,6,9) 120.3682 -DE/DX = 0.0 ! ! D15 D(15,4,6,12) 0.0 -DE/DX = 0.0 ! ! D16 D(5,4,8,1) 131.4969 -DE/DX = 0.0 ! ! D17 D(6,4,8,1) 11.2277 -DE/DX = 0.0 ! ! D18 D(15,4,8,1) -107.7653 -DE/DX = 0.0 ! ! D19 D(5,4,15,10) -71.6712 -DE/DX = 0.0 ! ! D20 D(5,4,15,14) 173.0418 -DE/DX = 0.0 ! ! D21 D(5,4,15,21) 51.0785 -DE/DX = 0.0 ! ! D22 D(6,4,15,10) 55.952 -DE/DX = 0.0 ! ! D23 D(6,4,15,14) -59.3351 -DE/DX = 0.0 ! ! D24 D(6,4,15,21) 178.7016 -DE/DX = 0.0 ! ! D25 D(8,4,15,10) 172.2577 -DE/DX = 0.0 ! ! D26 D(8,4,15,14) 56.9706 -DE/DX = 0.0 ! ! D27 D(8,4,15,21) -64.9927 -DE/DX = 0.0 ! ! D28 D(4,6,9,1) -11.2275 -DE/DX = 0.0 ! ! D29 D(7,6,9,1) -131.4968 -DE/DX = 0.0 ! ! D30 D(12,6,9,1) 107.7654 -DE/DX = 0.0 ! ! D31 D(4,6,12,11) -55.952 -DE/DX = 0.0 ! ! D32 D(4,6,12,13) 59.3352 -DE/DX = 0.0 ! ! D33 D(4,6,12,18) -178.7016 -DE/DX = 0.0 ! ! D34 D(7,6,12,11) 71.6713 -DE/DX = 0.0 ! ! D35 D(7,6,12,13) -173.0415 -DE/DX = 0.0 ! ! D36 D(7,6,12,18) -51.0783 -DE/DX = 0.0 ! ! D37 D(9,6,12,11) -172.2576 -DE/DX = 0.0 ! ! D38 D(9,6,12,13) -56.9705 -DE/DX = 0.0 ! ! D39 D(9,6,12,18) 64.9928 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) -179.0598 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) 179.0598 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) 0.0 -DE/DX = 0.0 ! ! D44 D(11,10,15,4) -59.075 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) 57.513 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) 179.8993 -DE/DX = 0.0 ! ! D47 D(16,10,15,4) 121.7935 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) -121.6184 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) 0.7678 -DE/DX = 0.0 ! ! D50 D(10,11,12,6) 59.075 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) -57.5131 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) -179.8993 -DE/DX = 0.0 ! ! D53 D(17,11,12,6) -121.7935 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) 121.6184 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) -0.7679 -DE/DX = 0.0 ! ! D56 D(6,12,13,14) -59.5197 -DE/DX = 0.0 ! ! D57 D(6,12,13,19) 62.4768 -DE/DX = 0.0 ! ! D58 D(6,12,13,23) 178.7981 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) 54.7143 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 176.7109 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -66.9679 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) 178.6325 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -59.3709 -DE/DX = 0.0 ! ! D64 D(18,12,13,23) 56.9504 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 120.996 -DE/DX = 0.0 ! ! D67 D(12,13,14,22) -121.0779 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -120.9959 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) 0.0 -DE/DX = 0.0 ! ! D70 D(19,13,14,22) 117.9262 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 121.0779 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -117.9261 -DE/DX = 0.0 ! ! D73 D(23,13,14,22) 0.0 -DE/DX = 0.0 ! ! D74 D(13,14,15,4) 59.5196 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) -54.7143 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) -178.6325 -DE/DX = 0.0 ! ! D77 D(20,14,15,4) -62.477 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -176.7109 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 59.3709 -DE/DX = 0.0 ! ! D80 D(22,14,15,4) -178.7982 -DE/DX = 0.0 ! ! D81 D(22,14,15,10) 66.9679 -DE/DX = 0.0 ! ! D82 D(22,14,15,21) -56.9503 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.294525 0.000000 0.336321 2 1 0 -2.118936 -0.000001 1.421364 3 1 0 -3.349532 -0.000001 0.026675 4 6 0 -0.417625 0.778737 -0.850713 5 1 0 -0.455699 1.231021 -1.860191 6 6 0 -0.417625 -0.778735 -0.850715 7 1 0 -0.455701 -1.231018 -1.860193 8 8 0 -1.675212 1.157749 -0.251363 9 8 0 -1.675211 -1.157749 -0.251363 10 6 0 2.021316 0.671019 -0.658953 11 6 0 2.021317 -0.671016 -0.658955 12 6 0 0.793002 -1.302371 -0.029523 13 6 0 0.693380 -0.772080 1.424278 14 6 0 0.693380 0.772076 1.424280 15 6 0 0.793001 1.302372 -0.029520 16 1 0 2.801668 1.308331 -1.042798 17 1 0 2.801669 -1.308327 -1.042802 18 1 0 0.818542 -2.409157 -0.040602 19 1 0 -0.225402 -1.166796 1.893954 20 1 0 -0.225402 1.166791 1.893958 21 1 0 0.818541 2.409157 -0.040595 22 1 0 1.539954 1.159266 2.017013 23 1 0 1.539954 -1.159271 2.017010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099159 0.000000 3 H 1.099509 1.859980 0.000000 4 C 2.353345 2.943336 3.157898 0.000000 5 H 3.117909 3.879481 3.667417 1.106823 0.000000 6 C 2.353346 2.943336 3.157898 1.557472 2.249358 7 H 3.117908 3.879481 3.667415 2.249359 2.462039 8 O 1.438507 2.082136 2.054516 1.443744 2.020126 9 O 1.438508 2.082135 2.054516 2.385523 3.127580 10 C 4.479656 4.681845 5.455856 2.448838 2.809302 11 C 4.479657 4.681846 5.455856 2.843764 3.346090 12 C 3.370880 3.504372 4.342800 2.543812 3.365810 13 C 3.272206 2.916374 4.346785 2.968998 4.015038 14 C 3.272206 2.916373 4.346785 2.531792 3.509810 15 C 3.370880 3.504371 4.342800 1.553759 2.217138 16 H 5.439199 5.656516 6.379088 3.268213 3.359248 17 H 5.439200 5.656517 6.379089 3.841430 4.210328 18 H 3.954402 4.070645 4.814707 3.513838 4.264445 19 H 2.840582 2.273812 3.822084 3.369754 4.460512 20 H 2.840582 2.273812 3.822086 2.778625 3.761754 21 H 3.954400 4.070643 4.814707 2.200606 2.514482 22 H 4.344175 3.884092 5.404851 3.492960 4.361249 23 H 4.344175 3.884093 5.404851 3.976409 4.972807 6 7 8 9 10 6 C 0.000000 7 H 1.106822 0.000000 8 O 2.385523 3.127579 0.000000 9 O 1.443744 2.020125 2.315498 0.000000 10 C 2.843764 3.346093 3.750647 4.144253 0.000000 11 C 2.448839 2.809305 4.144254 3.750648 1.342035 12 C 1.553760 2.217138 3.491917 2.482379 2.408154 13 C 2.531792 3.509809 3.484572 2.926899 2.861084 14 C 2.968998 4.015039 2.926901 3.484570 2.472547 15 C 2.543813 3.365811 2.482379 3.491916 1.517745 16 H 3.841430 4.210330 4.548791 5.172076 1.078171 17 H 3.268213 3.359251 5.172076 4.548791 2.161967 18 H 2.200606 2.514482 4.357298 2.798079 3.364002 19 H 2.778624 3.761752 3.479633 2.589288 3.865571 20 H 3.369755 4.460513 2.589292 3.479631 3.436697 21 H 3.513838 4.264446 2.798080 4.357297 2.202307 22 H 3.976409 4.972808 3.934822 4.566330 2.762406 23 H 3.492960 4.361249 4.566332 3.934819 3.277568 11 12 13 14 15 11 C 0.000000 12 C 1.517746 0.000000 13 C 2.472547 1.550700 0.000000 14 C 2.861084 2.535113 1.544156 0.000000 15 C 2.408155 2.604743 2.535114 1.550701 0.000000 16 H 2.161966 3.446336 3.854796 3.289213 2.249780 17 H 1.078171 2.249781 3.289214 3.854796 3.446337 18 H 2.202308 1.107136 2.200355 3.504538 3.711633 19 H 3.436697 2.180663 1.104788 2.196356 3.291457 20 H 3.865572 3.291457 2.196356 1.104789 2.180664 21 H 3.364001 3.711632 3.504538 2.200354 1.107135 22 H 3.277567 3.287233 2.190461 1.103601 2.183281 23 H 2.762407 2.183280 1.103601 2.190461 3.287234 16 17 18 19 20 16 H 0.000000 17 H 2.616658 0.000000 18 H 4.330924 2.479723 0.000000 19 H 4.890186 4.219920 2.525032 0.000000 20 H 4.219920 4.890187 4.197588 2.333587 0.000000 21 H 2.479722 4.330924 4.818314 4.197587 2.525032 22 H 3.313093 4.128366 4.181849 2.922702 1.769656 23 H 4.128366 3.313094 2.513248 1.769656 2.922702 21 22 23 21 H 0.000000 22 H 2.513248 0.000000 23 H 4.181848 2.318537 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.294525 0.000000 0.336321 2 1 0 -2.118936 -0.000001 1.421364 3 1 0 -3.349532 -0.000001 0.026675 4 6 0 -0.417625 0.778737 -0.850713 5 1 0 -0.455699 1.231021 -1.860191 6 6 0 -0.417625 -0.778735 -0.850715 7 1 0 -0.455701 -1.231018 -1.860193 8 8 0 -1.675212 1.157749 -0.251363 9 8 0 -1.675211 -1.157749 -0.251363 10 6 0 2.021316 0.671019 -0.658953 11 6 0 2.021317 -0.671016 -0.658955 12 6 0 0.793002 -1.302371 -0.029523 13 6 0 0.693380 -0.772080 1.424278 14 6 0 0.693380 0.772076 1.424280 15 6 0 0.793001 1.302372 -0.029520 16 1 0 2.801668 1.308331 -1.042798 17 1 0 2.801669 -1.308327 -1.042802 18 1 0 0.818542 -2.409157 -0.040602 19 1 0 -0.225402 -1.166796 1.893954 20 1 0 -0.225402 1.166791 1.893958 21 1 0 0.818541 2.409157 -0.040595 22 1 0 1.539954 1.159266 2.017013 23 1 0 1.539954 -1.159271 2.017010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949168 1.1849652 1.0822274 1|1| IMPERIAL COLLEGE-CHWS-125|FOpt|RPM6|ZDO|C9H12O2|YTL14|08-Mar-2017 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.294525,0.,0.336321|H,-2.118936, -0.000001,1.421364|H,-3.349532,-0.000001,0.026675|C,-0.417625,0.778737 ,-0.850713|H,-0.455699,1.231021,-1.860191|C,-0.417625,-0.778735,-0.850 715|H,-0.455701,-1.231018,-1.860193|O,-1.675212,1.157749,-0.251363|O,- 1.675211,-1.157749,-0.251363|C,2.021316,0.671019,-0.658953|C,2.021317, -0.671016,-0.658955|C,0.793002,-1.302371,-0.029523|C,0.69338,-0.77208, 1.424278|C,0.69338,0.772076,1.42428|C,0.793001,1.302372,-0.02952|H,2.8 01668,1.308331,-1.042798|H,2.801669,-1.308327,-1.042802|H,0.818542,-2. 409157,-0.040602|H,-0.225402,-1.166796,1.893954|H,-0.225402,1.166791,1 .893958|H,0.818541,2.409157,-0.040595|H,1.539954,1.159266,2.017013|H,1 .539954,-1.159271,2.01701||Version=EM64W-G09RevD.01|State=1-A|HF=-0.11 36716|RMSD=2.710e-009|RMSF=2.046e-005|Dipole=0.6301704,0.0000005,0.163 6462|PG=C01 [X(C9H12O2)]||@ ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 11:52:36 2017. 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\ytl14\Desktop\TS yr 3\exercise 2\TS2 product opt freq and mo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.294525,0.,0.336321 H,0,-2.118936,-0.000001,1.421364 H,0,-3.349532,-0.000001,0.026675 C,0,-0.417625,0.778737,-0.850713 H,0,-0.455699,1.231021,-1.860191 C,0,-0.417625,-0.778735,-0.850715 H,0,-0.455701,-1.231018,-1.860193 O,0,-1.675212,1.157749,-0.251363 O,0,-1.675211,-1.157749,-0.251363 C,0,2.021316,0.671019,-0.658953 C,0,2.021317,-0.671016,-0.658955 C,0,0.793002,-1.302371,-0.029523 C,0,0.69338,-0.77208,1.424278 C,0,0.69338,0.772076,1.42428 C,0,0.793001,1.302372,-0.02952 H,0,2.801668,1.308331,-1.042798 H,0,2.801669,-1.308327,-1.042802 H,0,0.818542,-2.409157,-0.040602 H,0,-0.225402,-1.166796,1.893954 H,0,-0.225402,1.166791,1.893958 H,0,0.818541,2.409157,-0.040595 H,0,1.539954,1.159266,2.017013 H,0,1.539954,-1.159271,2.01701 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0992 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4385 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4385 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1068 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.5575 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.4437 calculate D2E/DX2 analytically ! ! R8 R(4,15) 1.5538 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.1068 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4437 calculate D2E/DX2 analytically ! ! R11 R(6,12) 1.5538 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.342 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.5177 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0782 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.5177 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0782 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5507 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.1071 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5442 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.1048 calculate D2E/DX2 analytically ! ! R21 R(13,23) 1.1036 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.5507 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.1048 calculate D2E/DX2 analytically ! ! R24 R(14,22) 1.1036 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.1071 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.5493 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 109.5431 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 109.543 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 107.3403 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 107.3403 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.187 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 114.1189 calculate D2E/DX2 analytically ! ! A8 A(5,4,8) 103.9684 calculate D2E/DX2 analytically ! ! A9 A(5,4,15) 111.7851 calculate D2E/DX2 analytically ! ! A10 A(6,4,8) 105.2197 calculate D2E/DX2 analytically ! ! A11 A(6,4,15) 109.695 calculate D2E/DX2 analytically ! ! A12 A(8,4,15) 111.7658 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 114.119 calculate D2E/DX2 analytically ! ! A14 A(4,6,9) 105.2197 calculate D2E/DX2 analytically ! ! A15 A(4,6,12) 109.6949 calculate D2E/DX2 analytically ! ! A16 A(7,6,9) 103.9684 calculate D2E/DX2 analytically ! ! A17 A(7,6,12) 111.7851 calculate D2E/DX2 analytically ! ! A18 A(9,6,12) 111.7658 calculate D2E/DX2 analytically ! ! A19 A(1,8,4) 109.4709 calculate D2E/DX2 analytically ! ! A20 A(1,9,6) 109.4709 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 114.5812 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 126.2354 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 119.177 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 114.5811 calculate D2E/DX2 analytically ! ! A25 A(10,11,17) 126.2354 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 119.177 calculate D2E/DX2 analytically ! ! A27 A(6,12,11) 105.7357 calculate D2E/DX2 analytically ! ! A28 A(6,12,13) 109.2803 calculate D2E/DX2 analytically ! ! A29 A(6,12,18) 110.4623 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 107.3699 calculate D2E/DX2 analytically ! ! A31 A(11,12,18) 113.1432 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 110.654 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 109.9969 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 109.2574 calculate D2E/DX2 analytically ! ! A35 A(12,13,23) 109.5281 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 110.9331 calculate D2E/DX2 analytically ! ! A37 A(14,13,23) 110.5389 calculate D2E/DX2 analytically ! ! A38 A(19,13,23) 106.5152 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 109.997 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 110.9331 calculate D2E/DX2 analytically ! ! A41 A(13,14,22) 110.5389 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 109.2573 calculate D2E/DX2 analytically ! ! A43 A(15,14,22) 109.5281 calculate D2E/DX2 analytically ! ! A44 A(20,14,22) 106.5151 calculate D2E/DX2 analytically ! ! A45 A(4,15,10) 105.7357 calculate D2E/DX2 analytically ! ! A46 A(4,15,14) 109.2803 calculate D2E/DX2 analytically ! ! A47 A(4,15,21) 110.4624 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 107.3699 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 113.1433 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 110.654 calculate D2E/DX2 analytically ! ! D1 D(2,1,8,4) 100.3187 calculate D2E/DX2 analytically ! ! D2 D(3,1,8,4) -133.5046 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,4) -18.4547 calculate D2E/DX2 analytically ! ! D4 D(2,1,9,6) -100.3189 calculate D2E/DX2 analytically ! ! D5 D(3,1,9,6) 133.5045 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,6) 18.4546 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,9) -113.322 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,12) 126.3098 calculate D2E/DX2 analytically ! ! D10 D(8,4,6,7) 113.3218 calculate D2E/DX2 analytically ! ! D11 D(8,4,6,9) -0.0001 calculate D2E/DX2 analytically ! ! D12 D(8,4,6,12) -120.3683 calculate D2E/DX2 analytically ! ! D13 D(15,4,6,7) -126.3099 calculate D2E/DX2 analytically ! ! D14 D(15,4,6,9) 120.3682 calculate D2E/DX2 analytically ! ! D15 D(15,4,6,12) 0.0 calculate D2E/DX2 analytically ! ! D16 D(5,4,8,1) 131.4969 calculate D2E/DX2 analytically ! ! D17 D(6,4,8,1) 11.2277 calculate D2E/DX2 analytically ! ! D18 D(15,4,8,1) -107.7653 calculate D2E/DX2 analytically ! ! D19 D(5,4,15,10) -71.6712 calculate D2E/DX2 analytically ! ! D20 D(5,4,15,14) 173.0418 calculate D2E/DX2 analytically ! ! D21 D(5,4,15,21) 51.0785 calculate D2E/DX2 analytically ! ! D22 D(6,4,15,10) 55.952 calculate D2E/DX2 analytically ! ! D23 D(6,4,15,14) -59.3351 calculate D2E/DX2 analytically ! ! D24 D(6,4,15,21) 178.7016 calculate D2E/DX2 analytically ! ! D25 D(8,4,15,10) 172.2577 calculate D2E/DX2 analytically ! ! D26 D(8,4,15,14) 56.9706 calculate D2E/DX2 analytically ! ! D27 D(8,4,15,21) -64.9927 calculate D2E/DX2 analytically ! ! D28 D(4,6,9,1) -11.2275 calculate D2E/DX2 analytically ! ! D29 D(7,6,9,1) -131.4968 calculate D2E/DX2 analytically ! ! D30 D(12,6,9,1) 107.7654 calculate D2E/DX2 analytically ! ! D31 D(4,6,12,11) -55.952 calculate D2E/DX2 analytically ! ! D32 D(4,6,12,13) 59.3352 calculate D2E/DX2 analytically ! ! D33 D(4,6,12,18) -178.7016 calculate D2E/DX2 analytically ! ! D34 D(7,6,12,11) 71.6713 calculate D2E/DX2 analytically ! ! D35 D(7,6,12,13) -173.0415 calculate D2E/DX2 analytically ! ! D36 D(7,6,12,18) -51.0783 calculate D2E/DX2 analytically ! ! D37 D(9,6,12,11) -172.2576 calculate D2E/DX2 analytically ! ! D38 D(9,6,12,13) -56.9705 calculate D2E/DX2 analytically ! ! D39 D(9,6,12,18) 64.9928 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) -179.0598 calculate D2E/DX2 analytically ! ! D42 D(16,10,11,12) 179.0598 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,17) 0.0 calculate D2E/DX2 analytically ! ! D44 D(11,10,15,4) -59.075 calculate D2E/DX2 analytically ! ! D45 D(11,10,15,14) 57.513 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,21) 179.8993 calculate D2E/DX2 analytically ! ! D47 D(16,10,15,4) 121.7935 calculate D2E/DX2 analytically ! ! D48 D(16,10,15,14) -121.6184 calculate D2E/DX2 analytically ! ! D49 D(16,10,15,21) 0.7678 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,6) 59.075 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) -57.5131 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,18) -179.8993 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,6) -121.7935 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,13) 121.6184 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,18) -0.7679 calculate D2E/DX2 analytically ! ! D56 D(6,12,13,14) -59.5197 calculate D2E/DX2 analytically ! ! D57 D(6,12,13,19) 62.4768 calculate D2E/DX2 analytically ! ! D58 D(6,12,13,23) 178.7981 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,14) 54.7143 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,19) 176.7109 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,23) -66.9679 calculate D2E/DX2 analytically ! ! D62 D(18,12,13,14) 178.6325 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,19) -59.3709 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,23) 56.9504 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,20) 120.996 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,22) -121.0779 calculate D2E/DX2 analytically ! ! D68 D(19,13,14,15) -120.9959 calculate D2E/DX2 analytically ! ! D69 D(19,13,14,20) 0.0 calculate D2E/DX2 analytically ! ! D70 D(19,13,14,22) 117.9262 calculate D2E/DX2 analytically ! ! D71 D(23,13,14,15) 121.0779 calculate D2E/DX2 analytically ! ! D72 D(23,13,14,20) -117.9261 calculate D2E/DX2 analytically ! ! D73 D(23,13,14,22) 0.0 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,4) 59.5196 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,10) -54.7143 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,21) -178.6325 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,4) -62.477 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,10) -176.7109 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,21) 59.3709 calculate D2E/DX2 analytically ! ! D80 D(22,14,15,4) -178.7982 calculate D2E/DX2 analytically ! ! D81 D(22,14,15,10) 66.9679 calculate D2E/DX2 analytically ! ! D82 D(22,14,15,21) -56.9503 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 -2.294525 0.000000 0.336321 2 1 0 -2.118936 -0.000001 1.421364 3 1 0 -3.349532 -0.000001 0.026675 4 6 0 -0.417625 0.778737 -0.850713 5 1 0 -0.455699 1.231021 -1.860191 6 6 0 -0.417625 -0.778735 -0.850715 7 1 0 -0.455701 -1.231018 -1.860193 8 8 0 -1.675212 1.157749 -0.251363 9 8 0 -1.675211 -1.157749 -0.251363 10 6 0 2.021316 0.671019 -0.658953 11 6 0 2.021317 -0.671016 -0.658955 12 6 0 0.793002 -1.302371 -0.029523 13 6 0 0.693380 -0.772080 1.424278 14 6 0 0.693380 0.772076 1.424280 15 6 0 0.793001 1.302372 -0.029520 16 1 0 2.801668 1.308331 -1.042798 17 1 0 2.801669 -1.308327 -1.042802 18 1 0 0.818542 -2.409157 -0.040602 19 1 0 -0.225402 -1.166796 1.893954 20 1 0 -0.225402 1.166791 1.893958 21 1 0 0.818541 2.409157 -0.040595 22 1 0 1.539954 1.159266 2.017013 23 1 0 1.539954 -1.159271 2.017010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099159 0.000000 3 H 1.099509 1.859980 0.000000 4 C 2.353345 2.943336 3.157898 0.000000 5 H 3.117909 3.879481 3.667417 1.106823 0.000000 6 C 2.353346 2.943336 3.157898 1.557472 2.249358 7 H 3.117908 3.879481 3.667415 2.249359 2.462039 8 O 1.438507 2.082136 2.054516 1.443744 2.020126 9 O 1.438508 2.082135 2.054516 2.385523 3.127580 10 C 4.479656 4.681845 5.455856 2.448838 2.809302 11 C 4.479657 4.681846 5.455856 2.843764 3.346090 12 C 3.370880 3.504372 4.342800 2.543812 3.365810 13 C 3.272206 2.916374 4.346785 2.968998 4.015038 14 C 3.272206 2.916373 4.346785 2.531792 3.509810 15 C 3.370880 3.504371 4.342800 1.553759 2.217138 16 H 5.439199 5.656516 6.379088 3.268213 3.359248 17 H 5.439200 5.656517 6.379089 3.841430 4.210328 18 H 3.954402 4.070645 4.814707 3.513838 4.264445 19 H 2.840582 2.273812 3.822084 3.369754 4.460512 20 H 2.840582 2.273812 3.822086 2.778625 3.761754 21 H 3.954400 4.070643 4.814707 2.200606 2.514482 22 H 4.344175 3.884092 5.404851 3.492960 4.361249 23 H 4.344175 3.884093 5.404851 3.976409 4.972807 6 7 8 9 10 6 C 0.000000 7 H 1.106822 0.000000 8 O 2.385523 3.127579 0.000000 9 O 1.443744 2.020125 2.315498 0.000000 10 C 2.843764 3.346093 3.750647 4.144253 0.000000 11 C 2.448839 2.809305 4.144254 3.750648 1.342035 12 C 1.553760 2.217138 3.491917 2.482379 2.408154 13 C 2.531792 3.509809 3.484572 2.926899 2.861084 14 C 2.968998 4.015039 2.926901 3.484570 2.472547 15 C 2.543813 3.365811 2.482379 3.491916 1.517745 16 H 3.841430 4.210330 4.548791 5.172076 1.078171 17 H 3.268213 3.359251 5.172076 4.548791 2.161967 18 H 2.200606 2.514482 4.357298 2.798079 3.364002 19 H 2.778624 3.761752 3.479633 2.589288 3.865571 20 H 3.369755 4.460513 2.589292 3.479631 3.436697 21 H 3.513838 4.264446 2.798080 4.357297 2.202307 22 H 3.976409 4.972808 3.934822 4.566330 2.762406 23 H 3.492960 4.361249 4.566332 3.934819 3.277568 11 12 13 14 15 11 C 0.000000 12 C 1.517746 0.000000 13 C 2.472547 1.550700 0.000000 14 C 2.861084 2.535113 1.544156 0.000000 15 C 2.408155 2.604743 2.535114 1.550701 0.000000 16 H 2.161966 3.446336 3.854796 3.289213 2.249780 17 H 1.078171 2.249781 3.289214 3.854796 3.446337 18 H 2.202308 1.107136 2.200355 3.504538 3.711633 19 H 3.436697 2.180663 1.104788 2.196356 3.291457 20 H 3.865572 3.291457 2.196356 1.104789 2.180664 21 H 3.364001 3.711632 3.504538 2.200354 1.107135 22 H 3.277567 3.287233 2.190461 1.103601 2.183281 23 H 2.762407 2.183280 1.103601 2.190461 3.287234 16 17 18 19 20 16 H 0.000000 17 H 2.616658 0.000000 18 H 4.330924 2.479723 0.000000 19 H 4.890186 4.219920 2.525032 0.000000 20 H 4.219920 4.890187 4.197588 2.333587 0.000000 21 H 2.479722 4.330924 4.818314 4.197587 2.525032 22 H 3.313093 4.128366 4.181849 2.922702 1.769656 23 H 4.128366 3.313094 2.513248 1.769656 2.922702 21 22 23 21 H 0.000000 22 H 2.513248 0.000000 23 H 4.181848 2.318537 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.294525 0.000000 0.336321 2 1 0 -2.118936 -0.000001 1.421364 3 1 0 -3.349532 -0.000001 0.026675 4 6 0 -0.417625 0.778737 -0.850713 5 1 0 -0.455699 1.231021 -1.860191 6 6 0 -0.417625 -0.778735 -0.850715 7 1 0 -0.455701 -1.231018 -1.860193 8 8 0 -1.675212 1.157749 -0.251363 9 8 0 -1.675211 -1.157749 -0.251363 10 6 0 2.021316 0.671019 -0.658953 11 6 0 2.021317 -0.671016 -0.658955 12 6 0 0.793002 -1.302371 -0.029523 13 6 0 0.693380 -0.772080 1.424278 14 6 0 0.693380 0.772076 1.424280 15 6 0 0.793001 1.302372 -0.029520 16 1 0 2.801668 1.308331 -1.042798 17 1 0 2.801669 -1.308327 -1.042802 18 1 0 0.818542 -2.409157 -0.040602 19 1 0 -0.225402 -1.166796 1.893954 20 1 0 -0.225402 1.166791 1.893958 21 1 0 0.818541 2.409157 -0.040595 22 1 0 1.539954 1.159266 2.017013 23 1 0 1.539954 -1.159271 2.017010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949168 1.1849652 1.0822274 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.336023808969 0.000000109790 0.635554928420 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 H2 Shell 2 S 6 bf 5 - 5 -4.004208687021 -0.000001800683 2.685989040824 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 H3 Shell 3 S 6 bf 6 - 6 -6.329698107246 -0.000001655282 0.050408790276 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 C4 Shell 4 SP 6 bf 7 - 10 -0.789196738144 1.471599547571 -1.607614242004 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 11 - 11 -0.861146117488 2.326292446356 -3.515251199177 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 C6 Shell 6 SP 6 bf 12 - 15 -0.789196922166 -1.471595992067 -1.607618021456 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -0.861150187841 -2.326286992128 -3.515254978629 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 O8 Shell 8 SP 6 bf 17 - 20 -3.165691711640 2.187828577238 -0.475006884259 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 -3.165690095500 -2.187828504007 -0.475006884259 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 3.819733793395 1.268041739817 -1.245240358762 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 3.819735524553 -1.268036870930 -1.245244138214 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 1.498556495041 -2.461124768427 -0.055790038940 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 1.310298260887 -1.459019995922 2.691495702776 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 41 - 44 1.310298443335 1.459011950530 2.691499482228 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 1.498554913076 2.461126148124 -0.055784369761 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 H16 Shell 16 S 6 bf 49 - 49 5.294385435945 2.472386788817 -1.970602286239 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 5.294387016502 -2.472380214607 -1.970609845144 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 51 - 51 1.546819969703 -4.552647199157 -0.076726314766 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 -0.425948141576 -2.204925027632 3.579054713965 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 53 - 53 -0.425947865852 2.204915309630 3.579062272869 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 54 - 54 1.546818649282 4.552646683092 -0.076713086683 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 2.910091500305 2.190694911895 3.811602522152 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 2.910091226360 -2.190705047067 3.811596852973 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 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1836565021 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 2\TS2 product opt freq and mo.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=911009. 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) = -0.113671565937 A.U. after 2 cycles NFock= 1 Conv=0.31D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.47D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.79D-02 Max=1.39D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=5.05D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.55D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.22D-04 Max=9.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.28D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.04D-07 Max=2.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=4.46D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.05D-09 Max=4.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.80 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16233 -1.10536 -1.04694 -0.97066 -0.95942 Alpha occ. eigenvalues -- -0.94987 -0.85908 -0.80712 -0.77378 -0.76134 Alpha occ. eigenvalues -- -0.66505 -0.64969 -0.63611 -0.61521 -0.56583 Alpha occ. eigenvalues -- -0.56243 -0.55614 -0.51826 -0.51799 -0.50281 Alpha occ. eigenvalues -- -0.49214 -0.48782 -0.47043 -0.46948 -0.43644 Alpha occ. eigenvalues -- -0.41417 -0.41379 -0.38131 -0.38061 -0.35622 Alpha virt. eigenvalues -- 0.02852 0.05999 0.08034 0.11105 0.12194 Alpha virt. eigenvalues -- 0.12542 0.13408 0.13939 0.14476 0.14676 Alpha virt. eigenvalues -- 0.15436 0.16559 0.17454 0.18612 0.19247 Alpha virt. eigenvalues -- 0.19604 0.20205 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22151 0.22224 0.22338 0.22459 0.23383 Alpha virt. eigenvalues -- 0.23428 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16233 -1.10536 -1.04694 -0.97066 -0.95942 1 1 C 1S 0.26412 0.27544 0.00000 0.31872 0.00000 2 1PX 0.13120 0.07960 0.00000 -0.02987 0.00000 3 1PY 0.00000 0.00000 -0.25371 0.00000 0.12557 4 1PZ -0.08700 -0.08807 0.00000 0.03538 0.00000 5 2 H 1S 0.09620 0.08288 0.00000 0.16530 0.00000 6 3 H 1S 0.07401 0.09710 0.00000 0.14765 0.00000 7 4 C 1S 0.33286 -0.05052 -0.18532 -0.33129 -0.17864 8 1PX -0.05408 -0.18247 0.11155 0.00977 -0.11423 9 1PY -0.06842 0.00096 -0.10304 0.04503 -0.10168 10 1PZ 0.08299 0.00652 -0.06886 0.06380 -0.02703 11 5 H 1S 0.10437 -0.02338 -0.07331 -0.16575 -0.08721 12 6 C 1S 0.33286 -0.05052 0.18532 -0.33129 0.17865 13 1PX -0.05408 -0.18247 -0.11155 0.00977 0.11423 14 1PY 0.06842 -0.00096 -0.10304 -0.04503 -0.10168 15 1PZ 0.08299 0.00652 0.06886 0.06380 0.02702 16 7 H 1S 0.10437 -0.02338 0.07331 -0.16575 0.08721 17 8 O 1S 0.36566 0.34041 -0.60495 0.01288 0.18630 18 1PX 0.08411 -0.02087 -0.07586 -0.16605 -0.08855 19 1PY -0.16397 -0.13463 0.08051 -0.05615 -0.04194 20 1PZ -0.00322 0.01646 0.00596 0.13351 0.03574 21 9 O 1S 0.36566 0.34040 0.60496 0.01287 -0.18630 22 1PX 0.08411 -0.02087 0.07586 -0.16605 0.08856 23 1PY 0.16397 0.13463 0.08051 0.05614 -0.04195 24 1PZ -0.00322 0.01646 -0.00596 0.13351 -0.03574 25 10 C 1S 0.15806 -0.30178 -0.02464 -0.05151 -0.18336 26 1PX -0.06563 0.07890 0.01577 0.01940 0.07485 27 1PY -0.03782 0.07254 -0.01991 0.01540 -0.13850 28 1PZ 0.02860 -0.04320 -0.00572 0.04633 -0.03709 29 11 C 1S 0.15806 -0.30178 0.02463 -0.05151 0.18335 30 1PX -0.06563 0.07890 -0.01577 0.01940 -0.07485 31 1PY 0.03782 -0.07254 -0.01991 -0.01540 -0.13850 32 1PZ 0.02860 -0.04320 0.00572 0.04633 0.03709 33 12 C 1S 0.22553 -0.27857 0.10793 0.00092 0.43374 34 1PX -0.03597 -0.04877 -0.04216 0.05369 0.00442 35 1PY 0.07634 -0.08347 -0.00673 0.00036 -0.02853 36 1PZ -0.00665 0.00096 -0.00812 0.16257 -0.00333 37 13 C 1S 0.17711 -0.22236 0.04497 0.36577 0.20641 38 1PX -0.01159 -0.02571 -0.00825 0.00637 0.00773 39 1PY 0.03034 -0.03670 -0.02677 0.07160 -0.12067 40 1PZ -0.06255 0.06959 -0.02129 0.04208 -0.07922 41 14 C 1S 0.17711 -0.22236 -0.04497 0.36577 -0.20642 42 1PX -0.01159 -0.02571 0.00825 0.00637 -0.00773 43 1PY -0.03034 0.03670 -0.02677 -0.07160 -0.12067 44 1PZ -0.06255 0.06959 0.02129 0.04208 0.07922 45 15 C 1S 0.22553 -0.27857 -0.10793 0.00092 -0.43374 46 1PX -0.03597 -0.04877 0.04216 0.05369 -0.00442 47 1PY -0.07634 0.08347 -0.00673 -0.00036 -0.02853 48 1PZ -0.00665 0.00096 0.00812 0.16257 0.00333 49 16 H 1S 0.04010 -0.08891 -0.01119 -0.02061 -0.09241 50 17 H 1S 0.04010 -0.08891 0.01119 -0.02061 0.09240 51 18 H 1S 0.06953 -0.08785 0.05267 0.00068 0.20926 52 19 H 1S 0.07564 -0.06732 0.02815 0.16499 0.09406 53 20 H 1S 0.07564 -0.06732 -0.02815 0.16499 -0.09406 54 21 H 1S 0.06953 -0.08785 -0.05267 0.00068 -0.20926 55 22 H 1S 0.05863 -0.08893 -0.01679 0.16833 -0.09726 56 23 H 1S 0.05863 -0.08893 0.01679 0.16833 0.09725 6 7 8 9 10 O O O O O Eigenvalues -- -0.94987 -0.85908 -0.80712 -0.77378 -0.76134 1 1 C 1S 0.27571 0.44111 0.00000 -0.02437 0.00000 2 1PX -0.03405 -0.10670 0.00000 -0.00045 0.00000 3 1PY 0.00000 0.00000 -0.23130 0.00000 0.10932 4 1PZ -0.01582 0.10132 0.00000 0.01023 0.00000 5 2 H 1S 0.10070 0.24139 0.00000 -0.01305 0.00000 6 3 H 1S 0.13858 0.23828 0.00000 -0.01204 0.00000 7 4 C 1S -0.17378 0.18960 0.32454 -0.15591 -0.07217 8 1PX 0.02790 0.16209 -0.03765 0.10699 0.06243 9 1PY 0.00618 -0.13140 0.16950 0.18623 -0.03758 10 1PZ -0.01792 -0.05460 -0.05091 0.14192 -0.02811 11 5 H 1S -0.06678 0.08237 0.20867 -0.10223 -0.02646 12 6 C 1S -0.17378 0.18960 -0.32454 -0.15591 0.07217 13 1PX 0.02790 0.16209 0.03765 0.10699 -0.06243 14 1PY -0.00618 0.13140 0.16950 -0.18623 -0.03758 15 1PZ -0.01792 -0.05460 0.05091 0.14192 0.02811 16 7 H 1S -0.06678 0.08237 -0.20867 -0.10223 0.02646 17 8 O 1S 0.04567 -0.34415 -0.09117 0.15493 0.04714 18 1PX -0.14881 -0.10619 0.25729 -0.03421 -0.13220 19 1PY -0.06839 -0.14239 0.05827 0.09969 -0.02594 20 1PZ 0.07935 0.09831 -0.18224 0.07693 0.06171 21 9 O 1S 0.04567 -0.34416 0.09117 0.15493 -0.04714 22 1PX -0.14881 -0.10619 -0.25729 -0.03421 0.13220 23 1PY 0.06839 0.14239 0.05827 -0.09969 -0.02594 24 1PZ 0.07935 0.09831 0.18224 0.07693 -0.06171 25 10 C 1S 0.43794 -0.16356 -0.06969 -0.11526 0.31709 26 1PX 0.04539 -0.09081 -0.00617 -0.15245 0.00228 27 1PY -0.14780 0.06987 -0.05112 0.16635 0.22804 28 1PZ -0.03054 0.00198 -0.03046 0.08160 -0.01672 29 11 C 1S 0.43795 -0.16356 0.06970 -0.11526 -0.31708 30 1PX 0.04539 -0.09081 0.00617 -0.15245 -0.00227 31 1PY 0.14780 -0.06987 -0.05112 -0.16635 0.22804 32 1PZ -0.03054 0.00198 0.03046 0.08160 0.01672 33 12 C 1S -0.02394 0.07919 0.05805 0.34801 -0.07223 34 1PX 0.14704 -0.08028 0.13237 0.00756 -0.18171 35 1PY 0.02460 0.01647 -0.00837 -0.12769 0.00443 36 1PZ -0.09250 -0.06791 0.16760 -0.00995 0.19181 37 13 C 1S -0.25348 -0.09775 0.24763 -0.15301 0.28991 38 1PX 0.03822 -0.03839 0.02398 0.01033 -0.03725 39 1PY -0.04241 -0.02414 -0.13480 -0.13142 -0.15414 40 1PZ -0.02665 -0.04439 0.00702 -0.17881 0.04865 41 14 C 1S -0.25348 -0.09775 -0.24763 -0.15301 -0.28991 42 1PX 0.03822 -0.03839 -0.02398 0.01033 0.03725 43 1PY 0.04241 0.02414 -0.13480 0.13142 -0.15415 44 1PZ -0.02665 -0.04439 -0.00702 -0.17881 -0.04864 45 15 C 1S -0.02395 0.07919 -0.05805 0.34801 0.07222 46 1PX 0.14704 -0.08028 -0.13237 0.00756 0.18171 47 1PY -0.02460 -0.01647 -0.00837 0.12769 0.00443 48 1PZ -0.09250 -0.06791 -0.16760 -0.00996 -0.19181 49 16 H 1S 0.18199 -0.09070 -0.04606 -0.07543 0.23264 50 17 H 1S 0.18199 -0.09070 0.04606 -0.07543 -0.23264 51 18 H 1S -0.02109 0.02358 0.03259 0.23070 -0.03819 52 19 H 1S -0.12610 -0.02610 0.12991 -0.09072 0.19232 53 20 H 1S -0.12610 -0.02610 -0.12991 -0.09072 -0.19232 54 21 H 1S -0.02109 0.02358 -0.03259 0.23070 0.03819 55 22 H 1S -0.09968 -0.07014 -0.15120 -0.09542 -0.16071 56 23 H 1S -0.09968 -0.07014 0.15120 -0.09542 0.16071 11 12 13 14 15 O O O O O Eigenvalues -- -0.66505 -0.64969 -0.63611 -0.61521 -0.56583 1 1 C 1S -0.07733 0.07950 0.00000 0.02804 0.10524 2 1PX 0.27675 0.07862 0.00000 -0.21661 0.03355 3 1PY 0.00000 0.00000 -0.23862 0.00000 -0.00001 4 1PZ 0.11551 0.34926 0.00000 0.23828 0.40052 5 2 H 1S 0.05601 0.28488 0.00000 0.16201 0.31872 6 3 H 1S -0.22773 -0.06634 0.00000 0.11552 -0.04400 7 4 C 1S -0.04273 0.03135 -0.02121 0.02623 0.00295 8 1PX 0.03815 -0.03763 -0.21932 0.16261 -0.19426 9 1PY -0.14336 0.14469 -0.01243 0.16556 0.06377 10 1PZ 0.30540 0.09053 -0.05358 -0.06452 -0.03916 11 5 H 1S -0.24079 0.00665 0.02145 0.09710 0.04882 12 6 C 1S -0.04273 0.03135 0.02121 0.02623 0.00296 13 1PX 0.03815 -0.03763 0.21932 0.16261 -0.19426 14 1PY 0.14336 -0.14469 -0.01243 -0.16556 -0.06377 15 1PZ 0.30540 0.09053 0.05358 -0.06452 -0.03917 16 7 H 1S -0.24079 0.00665 -0.02145 0.09710 0.04883 17 8 O 1S -0.05762 -0.05700 0.03778 0.20486 -0.04461 18 1PX 0.15484 0.22501 0.19367 -0.06696 0.25177 19 1PY -0.10004 0.07878 0.06840 0.36409 0.06043 20 1PZ 0.17906 0.10559 -0.22002 0.06034 -0.01385 21 9 O 1S -0.05762 -0.05700 -0.03777 0.20486 -0.04461 22 1PX 0.15484 0.22501 -0.19367 -0.06696 0.25176 23 1PY 0.10004 -0.07878 0.06840 -0.36409 -0.06042 24 1PZ 0.17906 0.10559 0.22002 0.06034 -0.01384 25 10 C 1S -0.00654 0.06067 0.21984 -0.00945 0.00155 26 1PX -0.06189 0.23675 0.14304 -0.13370 -0.07841 27 1PY -0.15193 0.06141 0.15230 -0.17712 -0.03429 28 1PZ 0.03491 -0.16134 -0.04776 -0.02314 0.17263 29 11 C 1S -0.00654 0.06067 -0.21984 -0.00945 0.00155 30 1PX -0.06189 0.23675 -0.14304 -0.13370 -0.07841 31 1PY 0.15193 -0.06141 0.15230 0.17712 0.03429 32 1PZ 0.03491 -0.16134 0.04776 -0.02314 0.17263 33 12 C 1S -0.03270 -0.01015 0.21941 -0.06411 -0.02084 34 1PX -0.08975 -0.14006 -0.15404 -0.09999 0.16776 35 1PY 0.21629 -0.19515 -0.07058 0.16505 0.01598 36 1PZ 0.03842 -0.02352 -0.05839 -0.11605 0.06704 37 13 C 1S -0.04844 -0.01109 -0.13901 0.01440 -0.02904 38 1PX -0.10783 -0.19304 -0.04056 -0.10509 0.32630 39 1PY 0.07301 -0.09571 0.06368 0.12433 -0.01889 40 1PZ -0.14263 0.09914 -0.12583 0.03420 -0.02761 41 14 C 1S -0.04844 -0.01109 0.13901 0.01440 -0.02904 42 1PX -0.10783 -0.19304 0.04056 -0.10509 0.32630 43 1PY -0.07301 0.09571 0.06368 -0.12433 0.01889 44 1PZ -0.14263 0.09914 0.12583 0.03420 -0.02762 45 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19 H 1S -0.04922 0.09159 0.02767 0.04567 -0.06063 53 20 H 1S -0.04922 0.09159 -0.02767 -0.04567 0.06063 54 21 H 1S -0.00674 -0.03277 0.02847 -0.09304 0.08626 55 22 H 1S -0.08785 0.00083 0.08329 -0.01623 0.02342 56 23 H 1S -0.08785 0.00083 -0.08329 0.01623 -0.02342 41 42 43 44 45 V V V V V Eigenvalues -- 0.15436 0.16559 0.17454 0.18612 0.19247 1 1 C 1S 0.04706 0.00000 0.00000 -0.45657 0.00332 2 1PX 0.04372 0.00000 0.00000 0.17218 0.24321 3 1PY 0.00000 0.42571 0.00832 0.00000 0.00000 4 1PZ -0.00647 0.00000 0.00000 -0.36758 0.20556 5 2 H 1S -0.04129 0.00000 0.00000 0.60139 -0.21136 6 3 H 1S 0.00382 0.00000 0.00000 0.36670 0.26708 7 4 C 1S -0.10072 -0.10727 0.11803 -0.05804 -0.20658 8 1PX -0.14453 0.29383 0.10696 -0.03795 0.03791 9 1PY -0.05562 -0.13333 -0.01811 -0.03138 -0.13752 10 1PZ -0.06078 -0.20431 -0.02375 0.07056 0.23670 11 5 H 1S 0.04822 -0.04353 -0.11620 0.11459 0.38858 12 6 C 1S -0.10072 0.10727 -0.11803 -0.05804 -0.20658 13 1PX -0.14453 -0.29383 -0.10696 -0.03795 0.03791 14 1PY 0.05562 -0.13333 -0.01811 0.03138 0.13752 15 1PZ -0.06078 0.20431 0.02375 0.07056 0.23670 16 7 H 1S 0.04822 0.04353 0.11620 0.11459 0.38857 17 8 O 1S -0.01677 0.01288 0.01096 -0.02861 -0.00184 18 1PX 0.01601 0.30445 0.00924 -0.02674 0.00329 19 1PY 0.04682 0.06566 0.00089 0.01175 0.02265 20 1PZ 0.01589 -0.18585 -0.01535 0.04204 -0.07125 21 9 O 1S -0.01677 -0.01288 -0.01096 -0.02861 -0.00184 22 1PX 0.01601 -0.30445 -0.00924 -0.02674 0.00329 23 1PY -0.04682 0.06566 0.00089 -0.01175 -0.02265 24 1PZ 0.01590 0.18585 0.01535 0.04204 -0.07125 25 10 C 1S -0.16717 0.06164 0.03092 -0.00768 0.00938 26 1PX 0.24393 -0.10195 -0.06781 -0.01334 0.00537 27 1PY -0.11408 0.10918 0.25248 -0.00298 0.01135 28 1PZ -0.13611 0.05268 0.06508 0.00481 0.00855 29 11 C 1S -0.16716 -0.06164 -0.03092 -0.00768 0.00938 30 1PX 0.24393 0.10195 0.06781 -0.01334 0.00537 31 1PY 0.11408 0.10918 0.25248 0.00298 -0.01135 32 1PZ -0.13611 -0.05268 -0.06508 0.00481 0.00855 33 12 C 1S 0.35975 0.00422 0.25050 -0.00816 -0.06484 34 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0.02110 0.12853 -0.14875 54 21 H 1S 0.06398 -0.00370 -0.02957 0.03040 0.06549 55 22 H 1S -0.03348 -0.00286 0.04280 -0.02695 0.20058 56 23 H 1S -0.03349 0.00286 -0.04280 -0.02695 0.20058 46 47 48 49 50 V V V V V Eigenvalues -- 0.19604 0.20205 0.20288 0.20507 0.20908 1 1 C 1S -0.19452 0.11836 0.00000 0.00000 -0.04462 2 1PX 0.41898 0.05403 0.00000 0.00000 0.01790 3 1PY 0.00000 0.00000 -0.09513 0.03825 0.00000 4 1PZ 0.35558 0.17664 0.00000 0.00000 0.03968 5 2 H 1S -0.24648 -0.25919 -0.00001 0.00000 -0.01015 6 3 H 1S 0.57486 0.01583 0.00000 0.00000 0.04851 7 4 C 1S 0.15194 -0.09849 0.19460 -0.09415 0.10890 8 1PX -0.04327 0.01113 -0.05094 0.08378 0.00600 9 1PY 0.10550 -0.06595 0.16433 -0.03738 0.10506 10 1PZ -0.10038 0.09153 -0.31173 0.19593 -0.04293 11 5 H 1S -0.22116 0.15806 -0.44113 0.22846 -0.14163 12 6 C 1S 0.15194 -0.09848 -0.19460 0.09415 0.10890 13 1PX -0.04327 0.01113 0.05094 -0.08379 0.00600 14 1PY -0.10549 0.06594 0.16433 -0.03738 -0.10506 15 1PZ -0.10038 0.09152 0.31173 -0.19593 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-0.08427 -0.07087 0.28631 36 1PZ 0.03444 -0.04162 -0.06147 0.01603 0.01216 37 13 C 1S 0.02447 0.02109 0.01050 -0.03271 -0.04873 38 1PX 0.02392 0.36738 -0.00418 0.01349 -0.08481 39 1PY -0.00542 -0.01994 0.02299 0.04501 0.00156 40 1PZ 0.04281 0.00104 -0.03216 0.10197 -0.06206 41 14 C 1S 0.02447 0.02109 -0.01050 0.03271 -0.04873 42 1PX 0.02392 0.36739 0.00419 -0.01349 -0.08481 43 1PY 0.00542 0.01994 0.02300 0.04501 -0.00156 44 1PZ 0.04281 0.00104 0.03216 -0.10197 -0.06206 45 15 C 1S 0.05732 -0.07862 -0.07096 -0.25238 -0.24511 46 1PX 0.02770 -0.06041 -0.05618 -0.04990 0.07019 47 1PY 0.05806 -0.05163 -0.08428 -0.07086 -0.28630 48 1PZ 0.03444 -0.04162 0.06146 -0.01603 0.01216 49 16 H 1S -0.03588 0.11770 0.00193 -0.12619 0.22200 50 17 H 1S -0.03588 0.11770 -0.00192 0.12619 0.22200 51 18 H 1S -0.09884 0.10651 -0.14466 -0.25908 0.43310 52 19 H 1S -0.00518 0.32061 0.01084 0.01992 -0.01482 53 20 H 1S -0.00518 0.32062 -0.01083 -0.01992 -0.01482 54 21 H 1S -0.09884 0.10650 0.14467 0.25907 0.43310 55 22 H 1S -0.06343 -0.32415 -0.02058 0.02064 0.12422 56 23 H 1S -0.06343 -0.32415 0.02057 -0.02064 0.12421 51 52 53 54 55 V V V V V Eigenvalues -- 0.22151 0.22224 0.22338 0.22459 0.23383 1 1 C 1S -0.00138 0.00000 0.00000 0.00000 -0.04968 2 1PX 0.00284 0.00000 0.00000 0.00000 0.01223 3 1PY 0.00000 0.00200 -0.00698 0.01031 0.00000 4 1PZ -0.00984 0.00000 0.00000 0.00000 -0.06528 5 2 H 1S 0.01011 0.00000 0.00000 0.00000 0.11549 6 3 H 1S -0.00001 0.00000 0.00000 0.00000 0.02185 7 4 C 1S -0.00346 0.02506 -0.00927 0.01056 -0.01078 8 1PX -0.00797 0.01570 0.03353 0.02419 -0.01583 9 1PY -0.01123 0.01597 0.05431 -0.04831 -0.00816 10 1PZ 0.02479 0.00245 0.03873 0.03507 0.02589 11 5 H 1S 0.02354 -0.01913 0.01109 0.03470 0.02314 12 6 C 1S -0.00346 -0.02506 0.00927 -0.01056 -0.01078 13 1PX -0.00797 -0.01570 -0.03353 -0.02419 -0.01583 14 1PY 0.01123 0.01597 0.05431 -0.04831 0.00815 15 1PZ 0.02479 -0.00245 -0.03873 -0.03507 0.02589 16 7 H 1S 0.02355 0.01913 -0.01109 -0.03470 0.02313 17 8 O 1S -0.00250 0.00061 -0.00008 0.00119 -0.00568 18 1PX -0.00142 -0.00257 -0.00690 0.00432 -0.00037 19 1PY 0.00718 0.00157 -0.00929 0.00589 0.00812 20 1PZ 0.00175 0.00251 -0.00393 -0.00952 0.01421 21 9 O 1S -0.00250 -0.00061 0.00008 -0.00119 -0.00568 22 1PX -0.00142 0.00257 0.00690 -0.00432 -0.00038 23 1PY -0.00718 0.00157 -0.00929 0.00589 -0.00812 24 1PZ 0.00175 -0.00251 0.00393 0.00952 0.01421 25 10 C 1S -0.27531 -0.02754 -0.29300 0.02285 -0.02371 26 1PX -0.16234 0.00335 -0.22767 -0.29319 -0.00426 27 1PY -0.24865 -0.03516 0.14260 -0.32919 -0.02196 28 1PZ 0.07758 -0.00140 0.11270 0.15025 0.01974 29 11 C 1S -0.27530 0.02754 0.29300 -0.02285 -0.02372 30 1PX -0.16234 -0.00335 0.22767 0.29318 -0.00427 31 1PY 0.24866 -0.03516 0.14259 -0.32919 0.02195 32 1PZ 0.07758 0.00140 -0.11270 -0.15025 0.01974 33 12 C 1S 0.13905 -0.01246 0.23106 -0.02345 -0.05495 34 1PX 0.09393 -0.07699 -0.00168 0.03720 0.01326 35 1PY -0.17036 0.01363 -0.22704 0.26013 0.04015 36 1PZ -0.04404 -0.00640 0.01502 -0.00812 -0.10470 37 13 C 1S -0.00159 0.01847 -0.03254 -0.02496 0.37561 38 1PX -0.05274 0.47332 -0.00097 -0.03241 -0.02736 39 1PY 0.00942 0.00104 0.08140 -0.06253 -0.22355 40 1PZ -0.00930 0.04054 0.03054 0.04873 0.16045 41 14 C 1S -0.00159 -0.01847 0.03254 0.02496 0.37572 42 1PX -0.05274 -0.47331 0.00097 0.03241 -0.02737 43 1PY -0.00942 0.00104 0.08140 -0.06253 0.22356 44 1PZ -0.00930 -0.04054 -0.03054 -0.04873 0.16051 45 15 C 1S 0.13905 0.01246 -0.23107 0.02345 -0.05495 46 1PX 0.09393 0.07699 0.00168 -0.03719 0.01326 47 1PY 0.17035 0.01363 -0.22704 0.26013 -0.04014 48 1PZ -0.04404 0.00640 -0.01502 0.00812 -0.10472 49 16 H 1S 0.45140 0.03517 0.30802 0.37914 0.03464 50 17 H 1S 0.45140 -0.03517 -0.30802 -0.37913 0.03464 51 18 H 1S -0.24416 0.02212 -0.33429 0.23148 0.06952 52 19 H 1S -0.03039 0.34803 0.03833 -0.04423 -0.36908 53 20 H 1S -0.03039 -0.34803 -0.03833 0.04423 -0.36918 54 21 H 1S -0.24415 -0.02211 0.33430 -0.23148 0.06951 55 22 H 1S 0.04575 0.37590 -0.03796 0.00206 -0.33261 56 23 H 1S 0.04574 -0.37590 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0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14 C 1S 1.09258 42 1PX 0.00000 1.14960 43 1PY 0.00000 0.00000 1.00040 44 1PZ 0.00000 0.00000 0.00000 1.01407 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.09983 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.96241 47 1PY 0.00000 1.07546 48 1PZ 0.00000 0.00000 0.98444 49 16 H 1S 0.00000 0.00000 0.00000 0.85345 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.85345 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 18 H 1S 0.86011 52 19 H 1S 0.00000 0.85913 53 20 H 1S 0.00000 0.00000 0.85913 54 21 H 1S 0.00000 0.00000 0.00000 0.86011 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.86613 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86613 Gross orbital populations: 1 1 1 C 1S 1.11960 2 1PX 0.97709 3 1PY 0.68493 4 1PZ 0.98889 5 2 H 1S 0.88857 6 3 H 1S 0.86781 7 4 C 1S 1.12716 8 1PX 0.80611 9 1PY 0.96570 10 1PZ 0.99840 11 5 H 1S 0.86224 12 6 C 1S 1.12716 13 1PX 0.80611 14 1PY 0.96570 15 1PZ 0.99840 16 7 H 1S 0.86224 17 8 O 1S 1.85780 18 1PX 1.41740 19 1PY 1.42860 20 1PZ 1.78301 21 9 O 1S 1.85780 22 1PX 1.41740 23 1PY 1.42860 24 1PZ 1.78301 25 10 C 1S 1.12001 26 1PX 1.02950 27 1PY 1.01269 28 1PZ 1.01032 29 11 C 1S 1.12001 30 1PX 1.02950 31 1PY 1.01269 32 1PZ 1.01032 33 12 C 1S 1.09983 34 1PX 0.96241 35 1PY 1.07546 36 1PZ 0.98444 37 13 C 1S 1.09258 38 1PX 1.14960 39 1PY 1.00040 40 1PZ 1.01407 41 14 C 1S 1.09258 42 1PX 1.14960 43 1PY 1.00040 44 1PZ 1.01407 45 15 C 1S 1.09983 46 1PX 0.96241 47 1PY 1.07546 48 1PZ 0.98444 49 16 H 1S 0.85345 50 17 H 1S 0.85345 51 18 H 1S 0.86011 52 19 H 1S 0.85913 53 20 H 1S 0.85913 54 21 H 1S 0.86011 55 22 H 1S 0.86613 56 23 H 1S 0.86613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.770513 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888574 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867808 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.897382 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862238 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.897382 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862238 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.486817 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.486817 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.172513 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.172513 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122128 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.256651 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.256651 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.122128 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853453 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853453 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860109 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.859130 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859130 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.860109 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.866131 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.866131 Mulliken charges: 1 1 C 0.229487 2 H 0.111426 3 H 0.132192 4 C 0.102618 5 H 0.137762 6 C 0.102618 7 H 0.137762 8 O -0.486817 9 O -0.486817 10 C -0.172513 11 C -0.172513 12 C -0.122128 13 C -0.256651 14 C -0.256651 15 C -0.122128 16 H 0.146547 17 H 0.146547 18 H 0.139891 19 H 0.140870 20 H 0.140870 21 H 0.139891 22 H 0.133869 23 H 0.133869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.473105 4 C 0.240380 6 C 0.240380 8 O -0.486817 9 O -0.486817 10 C -0.025966 11 C -0.025966 12 C 0.017763 13 C 0.018088 14 C 0.018088 15 C 0.017763 APT charges: 1 1 C 0.477908 2 H 0.041678 3 H 0.104473 4 C 0.263367 5 H 0.093370 6 C 0.263366 7 H 0.093370 8 O -0.647341 9 O -0.647342 10 C -0.194433 11 C -0.194433 12 C -0.125189 13 C -0.254581 14 C -0.254581 15 C -0.125189 16 H 0.168840 17 H 0.168840 18 H 0.124172 19 H 0.132295 20 H 0.132295 21 H 0.124172 22 H 0.127456 23 H 0.127456 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.624059 4 C 0.356737 6 C 0.356736 8 O -0.647341 9 O -0.647342 10 C -0.025593 11 C -0.025593 12 C -0.001016 13 C 0.005170 14 C 0.005170 15 C -0.001017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6017 Y= 0.0000 Z= 0.4159 Tot= 1.6549 N-N= 3.891836565021D+02 E-N=-7.019196702866D+02 KE=-3.769932741895D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162333 -1.094292 2 O -1.105355 -1.059423 3 O -1.046940 -0.882002 4 O -0.970655 -0.983700 5 O -0.959422 -0.976160 6 O -0.949870 -0.960469 7 O -0.859084 -0.813279 8 O -0.807119 -0.777653 9 O -0.773778 -0.781768 10 O -0.761335 -0.785874 11 O -0.665050 -0.657060 12 O -0.649693 -0.635292 13 O -0.636106 -0.623936 14 O -0.615207 -0.556235 15 O -0.565828 -0.554841 16 O -0.562434 -0.550366 17 O -0.556135 -0.521948 18 O -0.518256 -0.488711 19 O -0.517994 -0.521244 20 O -0.502809 -0.525082 21 O -0.492145 -0.458993 22 O -0.487815 -0.515544 23 O -0.470430 -0.350162 24 O -0.469482 -0.462493 25 O -0.436441 -0.439612 26 O -0.414174 -0.436408 27 O -0.413790 -0.433916 28 O -0.381315 -0.379832 29 O -0.380612 -0.322400 30 O -0.356221 -0.300968 31 V 0.028519 -0.286041 32 V 0.059986 -0.202094 33 V 0.080344 -0.165515 34 V 0.111047 -0.172467 35 V 0.121941 -0.226930 36 V 0.125418 -0.213464 37 V 0.134080 -0.204813 38 V 0.139387 -0.229752 39 V 0.144762 -0.210386 40 V 0.146756 -0.197042 41 V 0.154361 -0.242796 42 V 0.165590 -0.116590 43 V 0.174540 -0.234518 44 V 0.186122 -0.276638 45 V 0.192475 -0.271140 46 V 0.196042 -0.249997 47 V 0.202051 -0.273100 48 V 0.202876 -0.250433 49 V 0.205074 -0.251800 50 V 0.209083 -0.272240 51 V 0.221510 -0.255642 52 V 0.222239 -0.252636 53 V 0.223383 -0.246649 54 V 0.224589 -0.216157 55 V 0.233829 -0.269818 56 V 0.234275 -0.279191 Total kinetic energy from orbitals=-3.769932741895D+01 Exact polarizability: 71.187 0.000 75.883 -6.263 0.000 53.327 Approx polarizability: 51.219 0.000 61.836 -7.414 0.000 38.401 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 --- -4.2612 -3.4162 -2.7172 -0.0025 0.1100 0.1363 Low frequencies --- 103.8826 155.9048 226.4237 Diagonal vibrational polarizability: 13.9821841 5.5459184 18.8726529 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 -- 103.8826 155.9048 226.4237 Red. masses -- 5.0763 2.3794 4.3522 Frc consts -- 0.0323 0.0341 0.1315 IR Inten -- 0.1644 15.2574 7.4602 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.00 0.20 0.00 0.21 0.05 0.00 0.07 2 1 0.00 -0.42 0.00 0.65 0.00 0.13 -0.10 0.00 0.10 3 1 0.00 -0.05 0.00 0.07 0.00 0.64 0.08 0.00 -0.06 4 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.08 5 1 -0.19 0.09 0.08 0.02 0.01 -0.04 -0.14 0.02 -0.06 6 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.08 7 1 0.19 0.09 -0.08 0.02 -0.01 -0.04 -0.14 -0.02 -0.06 8 8 0.06 -0.04 0.29 -0.04 -0.03 -0.10 0.12 0.02 0.18 9 8 -0.06 -0.04 -0.29 -0.04 0.03 -0.10 0.12 -0.02 0.18 10 6 0.02 -0.07 -0.06 0.00 0.00 0.04 0.08 0.00 0.05 11 6 -0.02 -0.07 0.06 0.00 0.00 0.04 0.08 0.00 0.05 12 6 -0.06 0.03 0.08 -0.02 0.00 0.00 0.01 0.00 -0.11 13 6 -0.08 0.14 0.04 -0.05 0.00 0.00 -0.21 0.00 -0.12 14 6 0.08 0.14 -0.04 -0.05 0.00 0.00 -0.21 0.00 -0.12 15 6 0.06 0.03 -0.08 -0.02 0.00 0.00 0.01 0.00 -0.11 16 1 0.04 -0.14 -0.12 0.01 0.00 0.07 0.14 0.00 0.17 17 1 -0.04 -0.14 0.12 0.01 0.00 0.07 0.14 0.00 0.17 18 1 -0.12 0.03 0.17 -0.02 0.00 0.00 0.02 0.00 -0.12 19 1 -0.13 0.26 0.03 -0.05 -0.01 -0.01 -0.29 -0.01 -0.27 20 1 0.13 0.26 -0.03 -0.05 0.01 -0.01 -0.29 0.01 -0.27 21 1 0.12 0.03 -0.17 -0.02 0.00 0.00 0.02 0.00 -0.12 22 1 0.14 0.10 -0.10 -0.05 0.00 0.01 -0.32 0.00 0.03 23 1 -0.14 0.10 0.10 -0.05 0.00 0.01 -0.32 0.00 0.03 4 5 6 A A A Frequencies -- 230.7636 332.6802 349.4342 Red. masses -- 1.8277 4.4808 2.8149 Frc consts -- 0.0573 0.2922 0.2025 IR Inten -- 0.2263 0.6216 2.4484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.11 0.00 -0.08 0.00 0.02 2 1 0.00 0.03 0.00 0.00 0.02 0.00 -0.06 0.00 0.02 3 1 0.00 -0.06 0.00 0.00 0.30 0.00 -0.09 0.00 0.04 4 6 0.00 0.00 0.01 0.04 -0.20 -0.06 -0.08 -0.01 -0.02 5 1 0.02 0.01 0.02 0.03 -0.33 -0.12 -0.12 0.00 -0.02 6 6 0.00 0.00 -0.01 -0.04 -0.20 0.06 -0.08 0.01 -0.02 7 1 -0.02 0.01 -0.02 -0.03 -0.33 0.12 -0.12 0.00 -0.02 8 8 -0.04 -0.02 -0.05 0.20 0.03 0.09 -0.08 -0.01 0.01 9 8 0.04 -0.02 0.05 -0.20 0.03 -0.09 -0.08 0.01 0.01 10 6 -0.01 0.03 -0.02 -0.02 0.17 -0.01 0.10 0.00 0.16 11 6 0.01 0.03 0.02 0.02 0.17 0.01 0.10 0.00 0.16 12 6 0.00 0.01 -0.01 0.08 -0.02 0.02 -0.03 0.00 -0.09 13 6 -0.17 -0.01 -0.02 -0.02 -0.05 0.01 0.12 0.00 -0.07 14 6 0.17 -0.01 0.02 0.02 -0.05 -0.01 0.12 0.00 -0.07 15 6 0.00 0.01 0.01 -0.08 -0.02 -0.02 -0.03 0.00 -0.09 16 1 -0.03 0.04 -0.05 -0.08 0.22 -0.02 0.25 0.00 0.45 17 1 0.03 0.04 0.05 0.08 0.22 0.02 0.25 0.00 0.45 18 1 0.03 0.01 -0.03 0.31 -0.01 0.00 -0.06 0.00 -0.14 19 1 -0.37 0.18 -0.24 -0.09 -0.01 -0.08 0.18 0.00 0.05 20 1 0.37 0.18 0.24 0.09 -0.01 0.08 0.18 0.00 0.05 21 1 -0.03 0.01 0.03 -0.31 -0.01 0.00 -0.06 0.00 -0.14 22 1 0.40 -0.22 -0.16 0.10 -0.07 -0.11 0.20 0.00 -0.19 23 1 -0.40 -0.22 0.16 -0.10 -0.07 0.11 0.20 0.00 -0.19 7 8 9 A A A Frequencies -- 371.7438 457.1758 534.4758 Red. masses -- 3.4000 4.1079 3.2030 Frc consts -- 0.2768 0.5059 0.5391 IR Inten -- 0.6521 2.3283 0.0187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.13 0.00 -0.06 0.00 0.04 0.00 2 1 0.00 0.02 0.00 0.04 0.00 -0.05 0.00 0.01 0.00 3 1 0.00 -0.03 0.00 0.16 0.00 -0.16 0.00 -0.09 0.00 4 6 -0.08 0.06 -0.03 0.00 0.00 -0.16 -0.12 -0.01 -0.05 5 1 -0.14 0.05 -0.03 0.00 0.03 -0.14 -0.21 -0.07 -0.07 6 6 0.08 0.06 0.03 0.00 0.00 -0.16 0.12 -0.01 0.05 7 1 0.14 0.05 0.03 0.00 -0.03 -0.14 0.21 -0.07 0.07 8 8 -0.05 0.08 0.04 0.15 0.04 0.04 -0.08 0.10 0.05 9 8 0.05 0.08 -0.04 0.15 -0.04 0.04 0.08 0.10 -0.05 10 6 -0.12 -0.01 -0.20 -0.17 0.00 0.09 -0.02 -0.07 0.15 11 6 0.12 -0.01 0.20 -0.17 0.00 0.09 0.02 -0.07 -0.15 12 6 0.07 -0.03 0.06 -0.17 -0.03 0.01 0.14 -0.06 0.06 13 6 0.02 -0.13 0.06 0.07 0.00 0.03 0.00 0.00 0.03 14 6 -0.02 -0.13 -0.06 0.07 0.00 0.03 0.00 0.00 -0.03 15 6 -0.07 -0.03 -0.06 -0.17 0.03 0.01 -0.14 -0.06 -0.06 16 1 -0.29 0.02 -0.49 -0.13 -0.02 0.13 0.07 0.01 0.46 17 1 0.29 0.02 0.49 -0.13 0.02 0.13 -0.07 0.01 -0.46 18 1 0.02 -0.03 -0.05 -0.25 -0.03 0.04 0.14 -0.06 0.11 19 1 0.02 -0.14 0.05 0.21 -0.02 0.28 -0.11 0.05 -0.13 20 1 -0.02 -0.14 -0.05 0.21 0.02 0.28 0.11 0.05 0.13 21 1 -0.02 -0.03 0.05 -0.25 0.03 0.04 -0.14 -0.06 -0.11 22 1 -0.01 -0.09 -0.10 0.25 -0.02 -0.19 0.13 0.01 -0.22 23 1 0.01 -0.09 0.10 0.25 0.02 -0.19 -0.13 0.01 0.22 10 11 12 A A A Frequencies -- 570.4905 622.2530 691.0997 Red. masses -- 4.4285 6.3791 7.2689 Frc consts -- 0.8492 1.4553 2.0455 IR Inten -- 0.1526 3.0258 0.0225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.02 0.00 0.02 0.23 0.00 -0.20 2 1 0.00 -0.04 0.00 -0.04 0.00 0.02 0.57 0.00 -0.24 3 1 0.00 -0.06 0.00 -0.02 0.00 0.01 0.19 0.00 0.04 4 6 0.00 0.07 -0.09 -0.10 -0.04 -0.19 -0.13 0.07 0.12 5 1 -0.11 0.02 -0.10 -0.09 0.20 -0.07 0.06 -0.17 0.00 6 6 0.00 0.07 0.09 -0.10 0.04 -0.19 -0.13 -0.07 0.12 7 1 0.11 0.02 0.10 -0.09 -0.20 -0.07 0.06 0.17 0.00 8 8 -0.01 -0.03 -0.01 0.00 0.00 0.02 -0.05 0.38 0.02 9 8 0.01 -0.03 0.01 0.00 0.00 0.02 -0.05 -0.38 0.02 10 6 0.18 0.12 0.02 0.16 -0.01 -0.08 0.04 0.00 -0.02 11 6 -0.18 0.12 -0.02 0.16 0.01 -0.08 0.04 0.00 -0.02 12 6 -0.09 0.05 0.15 -0.02 0.35 0.02 0.00 0.04 -0.02 13 6 -0.03 -0.17 0.18 -0.01 0.04 0.20 -0.01 0.00 0.00 14 6 0.03 -0.17 -0.18 -0.01 -0.04 0.20 -0.01 0.00 0.00 15 6 0.09 0.05 -0.15 -0.02 -0.35 0.02 0.00 -0.04 -0.02 16 1 0.37 0.00 0.21 -0.01 0.17 -0.09 0.07 0.03 0.10 17 1 -0.37 0.00 -0.21 -0.01 -0.17 -0.09 0.07 -0.03 0.10 18 1 -0.04 0.05 0.00 -0.08 0.33 0.06 0.06 0.04 -0.03 19 1 0.01 -0.11 0.28 0.03 -0.09 0.16 -0.02 -0.01 -0.03 20 1 -0.01 -0.11 -0.28 0.03 0.09 0.16 -0.02 0.01 -0.03 21 1 0.04 0.05 0.00 -0.08 -0.33 0.06 0.06 -0.04 -0.03 22 1 0.01 -0.14 -0.17 0.03 0.07 0.07 -0.03 0.01 0.02 23 1 -0.01 -0.14 0.17 0.03 -0.07 0.07 -0.03 -0.01 0.02 13 14 15 A A A Frequencies -- 748.8809 793.6965 826.8766 Red. masses -- 5.6998 1.2883 1.5248 Frc consts -- 1.8834 0.4782 0.6142 IR Inten -- 0.9769 19.0989 58.6065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 1 0.00 0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 3 1 0.00 0.29 0.00 0.00 0.00 0.02 -0.02 0.00 0.04 4 6 0.04 0.21 -0.20 -0.01 0.00 -0.03 -0.03 0.02 -0.06 5 1 0.05 0.18 -0.21 -0.02 0.04 -0.02 -0.05 0.08 -0.02 6 6 -0.04 0.21 0.20 -0.01 0.00 -0.03 -0.03 -0.02 -0.06 7 1 -0.05 0.18 0.21 -0.02 -0.04 -0.02 -0.05 -0.08 -0.02 8 8 0.17 -0.13 -0.04 0.00 0.00 0.00 -0.02 0.03 0.01 9 8 -0.17 -0.13 0.04 0.00 0.00 0.00 -0.02 -0.03 0.01 10 6 -0.14 -0.11 0.07 -0.04 0.00 -0.01 0.04 0.00 0.11 11 6 0.14 -0.11 -0.07 -0.04 0.00 -0.01 0.04 0.00 0.11 12 6 0.09 0.11 0.00 0.00 0.00 0.00 0.02 -0.03 0.02 13 6 0.04 -0.02 0.01 0.09 0.00 0.02 0.03 -0.01 -0.03 14 6 -0.04 -0.02 -0.01 0.09 0.00 0.02 0.03 0.01 -0.03 15 6 -0.09 0.11 0.00 0.00 0.00 0.00 0.02 0.03 0.02 16 1 -0.18 -0.02 0.11 0.07 -0.02 0.18 -0.29 -0.02 -0.60 17 1 0.18 -0.02 -0.11 0.07 0.02 0.18 -0.29 0.02 -0.60 18 1 -0.12 0.10 -0.12 -0.04 0.00 0.01 0.00 -0.02 -0.01 19 1 -0.08 -0.05 -0.20 -0.22 0.28 -0.28 -0.04 0.09 -0.07 20 1 0.08 -0.05 0.20 -0.22 -0.28 -0.28 -0.04 -0.09 -0.07 21 1 0.12 0.10 0.12 -0.04 0.00 0.01 0.00 0.02 -0.01 22 1 0.12 -0.05 -0.19 -0.26 0.30 0.28 -0.04 0.05 0.05 23 1 -0.12 -0.05 0.19 -0.26 -0.30 0.28 -0.04 -0.05 0.05 16 17 18 A A A Frequencies -- 895.0624 907.3090 924.2839 Red. masses -- 3.4175 2.5126 2.9630 Frc consts -- 1.6131 1.2187 1.4914 IR Inten -- 22.3271 19.1884 13.4956 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 2 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 3 1 0.00 0.30 0.00 0.05 0.00 -0.07 0.00 -0.24 0.00 4 6 0.04 -0.03 0.22 0.01 -0.12 0.14 0.00 -0.09 0.00 5 1 0.10 0.23 0.29 0.13 -0.33 0.01 -0.04 -0.41 -0.13 6 6 -0.04 -0.03 -0.22 0.01 0.12 0.14 0.00 -0.09 0.00 7 1 -0.10 0.23 -0.29 0.13 0.33 0.01 0.04 -0.41 0.13 8 8 0.02 -0.05 -0.02 0.05 -0.02 -0.03 -0.04 0.04 0.02 9 8 -0.02 -0.05 0.02 0.05 0.02 -0.03 0.04 0.04 -0.02 10 6 -0.11 -0.03 0.03 0.01 0.00 0.04 -0.06 -0.08 0.03 11 6 0.11 -0.03 -0.03 0.01 0.00 0.04 0.06 -0.08 -0.03 12 6 0.03 0.06 0.02 -0.09 0.11 -0.02 -0.03 0.25 0.00 13 6 0.00 -0.03 0.18 0.02 0.01 -0.07 -0.03 -0.05 -0.02 14 6 0.00 -0.03 -0.18 0.02 -0.01 -0.07 0.03 -0.05 0.02 15 6 -0.03 0.06 -0.02 -0.09 -0.11 -0.02 0.03 0.25 0.00 16 1 -0.09 0.09 0.26 -0.20 0.12 -0.17 0.02 -0.20 -0.04 17 1 0.09 0.09 -0.26 -0.20 -0.12 -0.17 -0.02 -0.20 0.04 18 1 0.01 0.07 0.07 -0.32 0.09 -0.18 -0.03 0.21 0.06 19 1 0.01 0.01 0.20 -0.07 0.15 -0.09 0.04 -0.17 0.03 20 1 -0.01 0.01 -0.20 -0.07 -0.15 -0.09 -0.04 -0.17 -0.03 21 1 -0.01 0.07 -0.07 -0.32 -0.09 -0.18 0.03 0.21 -0.06 22 1 0.02 0.06 -0.25 -0.06 0.17 -0.08 -0.03 -0.20 0.18 23 1 -0.02 0.06 0.25 -0.06 -0.17 -0.08 0.03 -0.20 -0.18 19 20 21 A A A Frequencies -- 955.5063 965.2928 969.2045 Red. masses -- 1.5816 1.8174 2.3844 Frc consts -- 0.8508 0.9978 1.3197 IR Inten -- 0.1839 0.6441 8.4586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.08 0.00 0.03 0.00 0.01 2 1 0.00 0.04 0.00 0.00 -0.06 0.00 -0.09 0.00 0.02 3 1 0.00 -0.01 0.00 0.00 0.22 0.00 0.05 0.00 -0.10 4 6 -0.02 0.01 -0.02 -0.01 -0.01 0.03 0.01 0.07 0.01 5 1 -0.01 -0.01 -0.03 -0.11 0.02 0.04 0.11 0.29 0.12 6 6 0.02 0.01 0.02 0.01 -0.01 -0.03 0.01 -0.07 0.01 7 1 0.01 -0.01 0.03 0.11 0.02 -0.04 0.11 -0.29 0.12 8 8 0.01 0.00 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.00 9 8 -0.01 0.00 0.00 0.01 -0.03 0.00 -0.01 0.01 0.00 10 6 -0.09 0.01 -0.10 0.04 -0.01 -0.11 -0.02 0.00 0.01 11 6 0.09 0.01 0.10 -0.04 -0.01 0.11 -0.02 0.00 0.01 12 6 -0.01 -0.02 0.00 0.03 0.04 0.02 -0.01 0.08 0.09 13 6 -0.08 0.01 -0.03 0.10 0.00 -0.06 0.01 0.14 -0.15 14 6 0.08 0.01 0.03 -0.10 0.00 0.06 0.01 -0.14 -0.15 15 6 0.01 -0.02 0.00 -0.03 0.04 -0.02 -0.01 -0.08 0.09 16 1 0.19 0.06 0.54 0.34 -0.18 0.22 -0.06 0.10 0.12 17 1 -0.19 0.06 -0.54 -0.34 -0.18 -0.22 -0.06 -0.10 0.12 18 1 0.00 -0.02 -0.02 0.00 0.03 0.03 0.08 0.07 0.46 19 1 0.07 0.02 0.23 -0.07 -0.11 -0.40 0.00 0.17 -0.09 20 1 -0.07 0.02 -0.23 0.07 -0.11 0.40 0.00 -0.17 -0.09 21 1 0.00 -0.02 0.02 0.00 0.03 -0.03 0.08 -0.07 0.46 22 1 -0.11 -0.01 0.27 0.10 -0.03 -0.18 0.01 -0.15 -0.09 23 1 0.11 -0.01 -0.27 -0.10 -0.03 0.18 0.01 0.15 -0.09 22 23 24 A A A Frequencies -- 992.1012 994.8279 1035.7631 Red. masses -- 1.5921 1.8505 2.0475 Frc consts -- 0.9233 1.0790 1.2942 IR Inten -- 3.7234 44.8101 5.7549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 -0.11 0.00 0.16 0.00 -0.04 0.00 0.11 2 1 0.58 0.00 -0.17 0.00 -0.18 0.00 -0.28 0.00 0.12 3 1 -0.31 0.00 0.66 0.00 0.61 0.00 0.02 0.00 -0.10 4 6 0.05 -0.05 -0.02 -0.08 0.00 -0.01 0.05 -0.04 -0.05 5 1 0.06 0.00 0.00 -0.36 0.09 0.03 0.12 -0.23 -0.14 6 6 0.05 0.05 -0.02 0.08 0.00 0.01 0.05 0.04 -0.05 7 1 0.06 0.00 0.00 0.36 0.09 -0.03 0.12 0.23 -0.14 8 8 0.02 0.01 0.04 -0.02 -0.08 0.00 -0.03 0.07 0.00 9 8 0.02 -0.01 0.04 0.02 -0.08 0.00 -0.03 -0.07 0.00 10 6 0.00 0.00 -0.01 0.02 0.00 0.05 0.09 0.03 -0.06 11 6 0.00 0.00 -0.01 -0.02 0.00 -0.05 0.09 -0.03 -0.06 12 6 0.00 0.00 0.02 0.00 0.01 0.02 -0.04 -0.09 0.04 13 6 0.00 0.02 -0.02 -0.06 -0.01 -0.05 -0.01 0.04 0.01 14 6 0.00 -0.02 -0.02 0.06 -0.01 0.05 -0.01 -0.04 0.01 15 6 0.00 0.00 0.02 0.00 0.01 -0.02 -0.04 0.09 0.04 16 1 0.01 0.01 0.04 -0.07 -0.01 -0.16 0.08 0.08 0.00 17 1 0.01 -0.01 0.04 0.07 -0.01 0.16 0.08 -0.08 0.00 18 1 -0.11 0.00 0.07 0.02 0.00 0.08 -0.39 -0.09 0.26 19 1 0.00 0.02 0.00 0.05 -0.03 0.12 -0.02 0.23 0.17 20 1 0.00 -0.02 0.00 -0.05 -0.03 -0.12 -0.02 -0.23 0.17 21 1 -0.11 0.00 0.07 -0.02 0.00 -0.08 -0.39 0.09 0.26 22 1 0.01 -0.05 -0.01 -0.08 -0.06 0.24 -0.02 0.03 -0.02 23 1 0.01 0.05 -0.01 0.08 -0.06 -0.24 -0.02 -0.03 -0.02 25 26 27 A A A Frequencies -- 1048.9962 1056.4988 1075.2977 Red. masses -- 2.2633 1.2763 2.3420 Frc consts -- 1.4674 0.8394 1.5955 IR Inten -- 5.2445 0.0092 19.8384 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.14 0.00 0.01 0.00 0.00 0.19 0.00 2 1 0.23 0.00 -0.12 0.00 0.78 0.00 0.00 0.31 0.00 3 1 0.04 0.00 0.01 0.00 -0.46 0.00 0.00 -0.42 0.00 4 6 -0.02 0.09 0.05 -0.06 0.01 0.04 0.09 -0.03 -0.08 5 1 -0.25 0.16 0.09 -0.13 0.16 0.09 -0.17 -0.01 -0.03 6 6 -0.02 -0.09 0.05 0.06 0.01 -0.04 -0.09 -0.03 0.08 7 1 -0.25 -0.16 0.09 0.13 0.16 -0.09 0.17 -0.01 0.03 8 8 -0.01 -0.09 0.03 0.06 -0.03 0.00 -0.07 -0.07 0.07 9 8 -0.01 0.09 0.03 -0.06 -0.03 0.00 0.07 -0.07 -0.07 10 6 0.10 0.01 -0.04 0.02 0.00 0.01 -0.04 0.01 0.00 11 6 0.10 -0.01 -0.04 -0.02 0.00 -0.01 0.04 0.01 0.00 12 6 -0.08 -0.05 -0.01 0.01 0.01 0.02 -0.06 -0.01 -0.03 13 6 -0.02 -0.02 0.02 -0.01 0.00 -0.02 0.05 0.01 0.02 14 6 -0.02 0.02 0.02 0.01 0.00 0.02 -0.05 0.01 -0.02 15 6 -0.08 0.05 -0.01 -0.01 0.01 -0.02 0.06 -0.01 0.03 16 1 -0.04 0.18 -0.03 0.03 -0.05 -0.05 -0.12 0.19 0.11 17 1 -0.04 -0.18 -0.03 -0.03 -0.05 0.05 0.12 0.19 -0.11 18 1 -0.01 -0.05 0.06 0.07 0.00 0.09 -0.38 -0.02 -0.17 19 1 -0.04 0.32 0.26 0.02 -0.06 -0.01 -0.05 0.16 -0.01 20 1 -0.04 -0.32 0.26 -0.02 -0.06 0.01 0.05 0.16 0.01 21 1 -0.01 0.05 0.06 -0.07 0.00 -0.09 0.38 -0.02 0.17 22 1 -0.03 0.29 -0.15 -0.02 0.00 0.05 0.05 -0.07 -0.08 23 1 -0.03 -0.29 -0.15 0.02 0.00 -0.05 -0.05 -0.07 0.08 28 29 30 A A A Frequencies -- 1085.3023 1090.0083 1093.2981 Red. masses -- 1.5623 1.2779 1.5910 Frc consts -- 1.0842 0.8946 1.1205 IR Inten -- 6.2932 1.9551 10.4844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.05 -0.08 0.00 0.05 0.00 -0.07 0.00 2 1 -0.11 0.00 0.05 -0.04 0.00 0.04 0.00 0.02 0.00 3 1 -0.03 0.00 0.02 -0.08 0.00 0.11 0.00 0.16 0.00 4 6 0.07 0.00 -0.01 0.03 0.05 0.00 -0.08 0.00 0.05 5 1 0.27 0.43 0.18 0.04 -0.27 -0.15 -0.11 -0.20 -0.05 6 6 0.07 0.00 -0.01 0.03 -0.05 0.00 0.08 0.00 -0.05 7 1 0.27 -0.43 0.18 0.04 0.27 -0.15 0.11 -0.20 0.05 8 8 -0.02 0.05 0.00 0.02 0.02 -0.01 0.04 0.02 -0.03 9 8 -0.02 -0.05 0.00 0.02 -0.02 -0.01 -0.04 0.02 0.03 10 6 0.00 -0.01 -0.01 -0.02 -0.02 0.02 -0.02 0.03 0.01 11 6 0.00 0.01 -0.01 -0.02 0.02 0.02 0.02 0.03 -0.01 12 6 -0.02 0.02 0.04 -0.01 0.03 -0.03 -0.05 -0.01 0.03 13 6 -0.01 -0.11 -0.03 -0.01 0.02 0.01 0.06 -0.01 -0.02 14 6 -0.01 0.11 -0.03 -0.01 -0.02 0.01 -0.06 -0.01 0.02 15 6 -0.02 -0.02 0.04 -0.01 -0.03 -0.03 0.05 -0.01 -0.03 16 1 -0.09 0.15 0.09 -0.06 0.03 0.00 -0.13 0.20 0.07 17 1 -0.09 -0.15 0.09 -0.06 -0.03 0.00 0.13 0.20 -0.07 18 1 0.00 0.01 -0.30 0.47 0.03 0.05 -0.50 -0.03 0.19 19 1 -0.01 0.05 0.07 -0.02 0.18 0.13 -0.04 0.12 -0.07 20 1 -0.01 -0.05 0.07 -0.02 -0.18 0.13 0.04 0.12 0.07 21 1 0.00 -0.01 -0.30 0.47 -0.03 0.05 0.50 -0.03 -0.19 22 1 0.01 0.18 -0.12 0.01 0.25 -0.19 0.06 -0.20 0.00 23 1 0.01 -0.18 -0.12 0.01 -0.25 -0.19 -0.06 -0.20 0.00 31 32 33 A A A Frequencies -- 1116.8044 1130.2764 1136.2794 Red. masses -- 1.5770 1.3601 1.1387 Frc consts -- 1.1589 1.0237 0.8662 IR Inten -- 0.9264 25.7108 0.1278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 2 1 0.00 -0.13 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 3 1 0.00 -0.15 0.00 -0.02 0.00 0.02 0.00 -0.03 0.00 4 6 0.10 0.01 -0.01 -0.06 0.03 -0.01 0.01 0.00 -0.01 5 1 0.10 0.19 0.07 0.04 -0.19 -0.11 0.04 0.14 0.05 6 6 -0.10 0.01 0.01 -0.06 -0.03 -0.01 -0.01 0.00 0.01 7 1 -0.10 0.19 -0.07 0.04 0.19 -0.11 -0.04 0.14 -0.05 8 8 -0.02 0.01 0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 9 8 0.02 0.01 -0.01 0.03 0.01 -0.01 0.00 0.00 0.00 10 6 -0.02 0.01 0.02 0.04 0.00 -0.02 0.00 -0.01 0.00 11 6 0.02 0.01 -0.02 0.04 0.00 -0.02 0.00 -0.01 0.00 12 6 0.00 -0.01 0.09 -0.03 -0.03 0.05 0.01 0.01 0.01 13 6 -0.01 -0.02 -0.07 0.02 -0.05 -0.02 0.07 0.00 0.00 14 6 0.01 -0.02 0.07 0.02 0.05 -0.02 -0.07 0.00 0.00 15 6 0.00 -0.01 -0.09 -0.03 0.03 0.05 -0.01 0.01 -0.01 16 1 -0.12 0.16 0.03 -0.26 0.46 0.15 0.04 -0.07 -0.02 17 1 0.12 0.16 -0.03 -0.26 -0.46 0.15 -0.04 -0.07 0.02 18 1 0.01 -0.01 0.55 0.13 -0.02 -0.05 0.24 0.01 0.06 19 1 0.04 -0.21 -0.10 0.01 -0.11 -0.09 -0.05 0.41 0.14 20 1 -0.04 -0.21 0.10 0.01 0.11 -0.09 0.05 0.41 -0.14 21 1 -0.01 -0.01 -0.55 0.13 0.02 -0.05 -0.24 0.01 -0.06 22 1 0.00 -0.05 0.08 -0.03 -0.22 0.22 0.03 -0.44 0.15 23 1 0.00 -0.05 -0.08 -0.03 0.22 0.22 -0.03 -0.44 -0.15 34 35 36 A A A Frequencies -- 1145.4020 1161.7718 1194.8167 Red. masses -- 2.7259 2.0832 1.7139 Frc consts -- 2.1070 1.6566 1.4416 IR Inten -- 115.5644 64.6749 4.3943 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.11 0.00 0.07 -0.04 0.00 0.03 2 1 -0.11 0.00 -0.01 0.02 0.00 0.03 -0.02 0.00 0.02 3 1 0.05 0.00 -0.02 -0.08 0.00 0.08 -0.02 0.00 0.02 4 6 0.19 0.00 -0.02 -0.01 0.11 0.05 0.04 -0.02 0.02 5 1 -0.19 -0.14 -0.06 0.02 0.21 0.09 -0.26 0.23 0.12 6 6 0.19 0.00 -0.02 -0.01 -0.11 0.05 0.04 0.02 0.02 7 1 -0.19 0.14 -0.06 0.02 -0.21 0.09 -0.26 -0.23 0.12 8 8 -0.13 0.00 0.06 0.07 0.03 -0.05 0.02 0.04 -0.03 9 8 -0.13 0.00 0.06 0.07 -0.03 -0.05 0.02 -0.04 -0.03 10 6 -0.03 0.00 0.02 0.02 0.02 0.01 -0.01 0.00 0.01 11 6 -0.03 0.00 0.02 0.02 -0.02 0.01 -0.01 0.00 0.01 12 6 -0.02 0.03 -0.07 -0.04 -0.01 -0.10 0.00 -0.03 -0.07 13 6 0.02 0.01 0.03 0.01 0.01 0.05 0.00 0.13 0.05 14 6 0.02 -0.01 0.03 0.01 -0.01 0.05 0.00 -0.13 0.05 15 6 -0.02 -0.03 -0.07 -0.04 0.01 -0.10 0.00 0.03 -0.07 16 1 -0.27 0.32 0.08 -0.06 0.07 -0.06 -0.16 0.21 0.05 17 1 -0.27 -0.32 0.08 -0.06 -0.07 -0.06 -0.16 -0.21 0.05 18 1 0.02 0.01 0.14 -0.25 -0.03 0.31 0.04 -0.01 -0.32 19 1 -0.01 -0.30 -0.27 0.00 -0.35 -0.27 0.00 0.23 0.14 20 1 -0.01 0.30 -0.27 0.00 0.35 -0.27 0.00 -0.23 0.14 21 1 0.02 -0.01 0.14 -0.25 0.03 0.31 0.04 0.01 -0.32 22 1 0.03 0.05 -0.03 0.01 0.16 -0.07 -0.02 -0.25 0.16 23 1 0.03 -0.05 -0.03 0.01 -0.16 -0.07 -0.02 0.25 0.16 37 38 39 A A A Frequencies -- 1210.5509 1213.1063 1218.3183 Red. masses -- 2.1982 1.4890 1.6185 Frc consts -- 1.8980 1.2910 1.4154 IR Inten -- 0.1289 1.9004 9.7705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.05 0.00 0.02 0.00 -0.02 2 1 0.00 0.10 0.00 0.00 0.32 0.00 -0.06 0.00 0.00 3 1 0.00 -0.03 0.00 0.00 0.20 0.00 -0.02 0.00 0.08 4 6 0.10 0.07 0.10 0.00 0.07 0.02 0.03 0.10 0.00 5 1 -0.25 -0.37 -0.12 0.42 -0.35 -0.17 0.50 -0.06 -0.07 6 6 -0.10 0.07 -0.10 0.00 0.07 -0.02 0.03 -0.10 0.00 7 1 0.25 -0.37 0.12 -0.42 -0.35 0.17 0.50 0.06 -0.07 8 8 0.00 -0.01 -0.01 -0.03 -0.05 0.04 -0.03 -0.03 0.03 9 8 0.00 -0.01 0.01 0.03 -0.05 -0.04 -0.03 0.03 0.03 10 6 0.01 -0.02 0.02 0.04 0.00 -0.01 0.02 -0.01 0.00 11 6 -0.01 -0.02 -0.02 -0.04 0.00 0.01 0.02 0.01 0.00 12 6 0.04 -0.02 0.14 0.07 -0.02 -0.03 -0.09 0.01 -0.04 13 6 0.00 0.00 -0.08 -0.01 0.00 0.02 0.02 0.05 0.02 14 6 0.00 0.00 0.08 0.01 0.00 -0.02 0.02 -0.05 0.02 15 6 -0.04 -0.02 -0.14 -0.07 -0.02 0.03 -0.09 -0.01 -0.04 16 1 -0.08 0.09 0.00 0.05 -0.04 -0.03 0.11 -0.18 -0.12 17 1 0.08 0.09 0.00 -0.05 -0.04 0.03 0.11 0.18 -0.12 18 1 0.13 -0.01 -0.41 -0.08 -0.02 0.24 0.01 0.01 -0.24 19 1 0.03 0.12 0.10 0.00 0.05 0.06 -0.01 0.02 -0.03 20 1 -0.03 0.12 -0.10 0.00 0.05 -0.06 -0.01 -0.02 -0.03 21 1 -0.13 -0.01 0.41 0.08 -0.02 -0.24 0.01 -0.01 -0.24 22 1 0.01 0.01 0.02 -0.03 -0.07 0.08 -0.03 -0.22 0.19 23 1 -0.01 0.01 -0.03 0.03 -0.07 -0.08 -0.03 0.22 0.19 40 41 42 A A A Frequencies -- 1230.7882 1241.3150 1262.7746 Red. masses -- 1.4886 1.7896 1.6022 Frc consts -- 1.3286 1.6247 1.5053 IR Inten -- 0.6268 3.0018 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.04 0.00 -0.03 0.00 -0.02 0.00 2 1 0.00 -0.15 0.00 0.08 0.00 -0.02 0.00 0.32 0.00 3 1 0.00 -0.12 0.00 0.05 0.00 -0.10 0.00 0.34 0.00 4 6 0.00 -0.05 0.00 -0.08 -0.08 -0.01 -0.06 -0.03 -0.02 5 1 0.20 0.23 0.11 0.51 0.08 0.04 0.45 0.12 0.04 6 6 0.00 -0.05 0.00 -0.08 0.08 -0.01 0.06 -0.03 0.02 7 1 -0.20 0.23 -0.11 0.51 -0.08 0.04 -0.45 0.12 -0.04 8 8 0.01 0.01 0.00 -0.02 -0.03 0.02 -0.03 -0.01 0.03 9 8 -0.01 0.01 0.00 -0.02 0.03 0.02 0.03 -0.01 -0.03 10 6 0.02 0.02 0.01 -0.01 0.01 0.01 -0.02 -0.01 0.02 11 6 -0.02 0.02 -0.01 -0.01 -0.01 0.01 0.02 -0.01 -0.02 12 6 0.12 0.01 0.06 0.07 -0.06 -0.05 -0.08 0.01 0.09 13 6 -0.02 0.00 -0.03 -0.02 0.08 0.05 0.02 0.01 -0.05 14 6 0.02 0.00 0.03 -0.02 -0.08 0.05 -0.02 0.01 0.05 15 6 -0.12 0.01 -0.06 0.07 0.06 -0.05 0.08 0.01 -0.09 16 1 0.12 -0.18 -0.09 -0.16 0.24 0.07 -0.10 0.12 0.04 17 1 -0.12 -0.18 0.09 -0.16 -0.24 0.07 0.10 0.12 -0.04 18 1 -0.47 0.00 -0.22 0.07 -0.04 0.04 0.12 0.01 -0.26 19 1 0.03 0.04 0.11 0.01 -0.07 -0.03 0.06 -0.09 0.00 20 1 -0.03 0.04 -0.11 0.01 0.07 -0.03 -0.06 -0.09 0.00 21 1 0.47 0.00 0.22 0.07 0.04 0.04 -0.12 0.01 0.26 22 1 -0.02 -0.05 0.09 0.03 0.21 -0.20 0.10 -0.01 -0.12 23 1 0.02 -0.05 -0.09 0.03 -0.21 -0.20 -0.10 -0.01 0.12 43 44 45 A A A Frequencies -- 1265.7795 1283.8718 1287.7832 Red. masses -- 1.9365 1.1921 1.1450 Frc consts -- 1.8280 1.1577 1.1188 IR Inten -- 3.3427 10.5141 2.1390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.07 0.00 0.05 2 1 -0.12 0.00 0.01 0.00 -0.03 0.00 0.67 0.00 -0.07 3 1 -0.05 0.00 0.15 0.00 -0.03 0.00 0.14 0.00 -0.64 4 6 -0.01 0.13 -0.01 -0.01 -0.01 0.00 0.03 0.02 -0.01 5 1 -0.02 -0.21 -0.13 0.08 0.04 0.02 0.00 -0.04 -0.03 6 6 -0.01 -0.13 -0.01 0.01 -0.01 0.00 0.03 -0.02 -0.01 7 1 -0.02 0.21 -0.13 -0.08 0.04 -0.02 0.00 0.04 -0.03 8 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 9 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 10 6 -0.05 0.01 0.01 0.05 -0.04 -0.02 0.00 0.00 0.00 11 6 -0.05 -0.01 0.01 -0.05 -0.04 0.02 0.00 0.00 0.00 12 6 0.14 0.04 0.03 0.01 0.02 0.03 0.00 0.01 0.01 13 6 -0.02 0.02 0.00 0.00 -0.01 0.05 0.00 0.02 -0.02 14 6 -0.02 -0.02 0.00 0.00 -0.01 -0.05 0.00 -0.02 -0.02 15 6 0.14 -0.04 0.03 -0.01 0.02 -0.03 0.00 -0.01 0.01 16 1 -0.10 0.12 0.10 -0.14 0.23 0.07 0.00 -0.01 0.00 17 1 -0.10 -0.12 0.10 0.14 0.23 -0.07 0.00 0.01 0.00 18 1 -0.47 0.01 -0.27 0.02 0.02 -0.11 -0.04 0.00 -0.07 19 1 0.00 0.09 0.08 -0.25 0.09 -0.35 0.09 -0.09 0.08 20 1 0.00 -0.09 0.08 0.25 0.09 0.35 0.09 0.09 0.08 21 1 -0.47 -0.01 -0.27 -0.02 0.02 0.11 -0.04 0.00 -0.07 22 1 0.05 0.09 -0.15 -0.29 0.06 0.34 -0.10 0.09 0.07 23 1 0.05 -0.09 -0.15 0.29 0.06 -0.34 -0.10 -0.09 0.07 46 47 48 A A A Frequencies -- 1290.3959 1295.4400 1298.6067 Red. masses -- 1.5001 1.1766 1.5938 Frc consts -- 1.4717 1.1634 1.5836 IR Inten -- 4.3063 14.6049 11.3450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.00 0.02 0.00 -0.14 0.00 2 1 0.00 -0.14 0.00 0.24 0.00 -0.02 0.00 0.58 0.00 3 1 0.00 -0.14 0.00 0.05 0.00 -0.23 0.00 0.63 0.00 4 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.08 -0.04 -0.03 5 1 -0.02 0.01 0.00 0.06 0.00 0.00 -0.25 0.12 0.06 6 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 0.03 7 1 0.02 0.01 0.00 0.06 0.00 0.00 0.25 0.12 -0.06 8 8 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.04 0.03 0.01 9 8 -0.02 0.00 0.01 -0.01 0.00 0.00 0.04 0.03 -0.01 10 6 0.09 -0.06 -0.05 -0.01 0.00 0.01 0.02 -0.01 -0.01 11 6 -0.09 -0.06 0.05 -0.01 0.00 0.01 -0.02 -0.01 0.01 12 6 0.04 0.02 -0.03 0.01 0.01 -0.03 0.04 0.01 -0.03 13 6 -0.01 0.06 0.02 -0.01 -0.06 0.04 -0.01 0.02 0.03 14 6 0.01 0.06 -0.02 -0.01 0.06 0.04 0.01 0.02 -0.03 15 6 -0.04 0.02 0.03 0.01 -0.01 -0.03 -0.04 0.01 0.03 16 1 -0.19 0.34 0.10 -0.02 0.02 0.00 0.00 0.02 0.01 17 1 0.19 0.34 -0.10 -0.02 -0.02 0.00 0.00 0.02 -0.01 18 1 0.01 0.01 -0.08 -0.03 0.01 0.11 -0.10 0.01 0.01 19 1 0.21 -0.29 0.13 -0.27 0.33 -0.18 0.01 -0.05 -0.01 20 1 -0.21 -0.29 -0.13 -0.27 -0.33 -0.18 -0.01 -0.05 0.01 21 1 -0.01 0.01 0.08 -0.03 -0.01 0.11 0.10 0.01 -0.01 22 1 0.20 -0.33 -0.04 0.28 -0.31 -0.16 -0.01 -0.08 0.06 23 1 -0.20 -0.33 0.04 0.28 0.31 -0.16 0.01 -0.08 -0.06 49 50 51 A A A Frequencies -- 1300.1923 1327.6445 1740.6864 Red. masses -- 1.4971 1.6356 8.4059 Frc consts -- 1.4912 1.6986 15.0064 IR Inten -- 25.1182 14.6036 0.0882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 3 1 0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.01 0.02 0.02 0.00 0.01 0.00 5 1 -0.14 -0.02 -0.02 0.00 -0.07 -0.03 0.00 -0.01 0.00 6 6 0.00 0.00 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.00 7 1 -0.14 0.02 -0.02 0.00 -0.07 0.03 0.00 0.01 0.00 8 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.00 -0.02 -0.07 0.05 0.04 -0.04 0.58 0.02 11 6 0.03 0.00 -0.02 0.07 0.05 -0.04 -0.04 -0.58 0.02 12 6 -0.05 -0.03 0.10 -0.03 -0.06 0.03 0.00 0.04 0.00 13 6 0.00 0.07 0.02 0.00 0.09 0.08 0.00 -0.01 0.00 14 6 0.00 -0.07 0.02 0.00 0.09 -0.08 0.00 0.01 0.00 15 6 -0.05 0.03 0.10 0.03 -0.06 -0.03 0.00 -0.04 0.00 16 1 0.08 -0.06 -0.01 0.13 -0.23 -0.07 0.26 0.15 -0.13 17 1 0.08 0.06 -0.01 -0.13 -0.23 0.07 0.26 -0.15 -0.13 18 1 0.07 -0.02 -0.32 0.02 -0.03 -0.13 0.21 -0.01 -0.11 19 1 -0.14 -0.12 -0.40 0.02 -0.36 -0.25 0.00 0.01 0.01 20 1 -0.14 0.12 -0.40 -0.02 -0.36 0.25 0.00 -0.01 0.01 21 1 0.07 0.02 -0.32 -0.02 -0.03 0.13 0.21 0.01 -0.11 22 1 0.18 0.09 -0.32 0.00 -0.36 0.23 0.00 -0.01 0.01 23 1 0.18 -0.09 -0.32 0.00 -0.36 -0.23 0.00 0.01 0.01 52 53 54 A A A Frequencies -- 2655.6664 2665.7132 2687.6832 Red. masses -- 1.0904 1.0812 1.0920 Frc consts -- 4.5310 4.5269 4.6478 IR Inten -- 20.0355 0.1376 85.2058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.09 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.51 0.00 0.11 0.00 0.00 0.00 -0.07 0.00 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 14 6 0.00 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 0.01 0.42 0.19 -0.24 -0.42 -0.20 0.24 20 1 -0.01 0.01 0.01 -0.42 0.19 0.24 -0.42 0.20 0.24 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.35 -0.18 -0.27 -0.34 -0.18 -0.27 23 1 0.00 0.00 0.00 0.35 -0.18 0.27 -0.34 0.18 -0.27 55 56 57 A A A Frequencies -- 2693.1218 2699.3577 2701.7455 Red. masses -- 1.0671 1.0553 1.0543 Frc consts -- 4.5601 4.5304 4.5344 IR Inten -- 17.4778 53.1401 37.7662 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 0.01 -0.04 0.00 0.01 2 1 0.00 0.00 0.00 -0.06 0.00 -0.36 -0.07 0.00 -0.39 3 1 0.00 0.00 0.00 0.53 0.00 0.15 0.62 0.00 0.17 4 6 0.00 0.02 -0.04 0.00 -0.01 0.04 0.00 0.01 -0.03 5 1 0.01 -0.28 0.64 -0.01 0.21 -0.48 0.01 -0.18 0.41 6 6 0.00 0.02 0.04 0.00 0.01 0.04 0.00 -0.01 -0.03 7 1 -0.01 -0.28 -0.64 -0.01 -0.21 -0.48 0.01 0.18 0.41 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 21 1 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 22 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 23 1 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.02 58 59 60 A A A Frequencies -- 2717.1786 2718.6181 2745.7003 Red. masses -- 1.0676 1.0683 1.0518 Frc consts -- 4.6439 4.6519 4.6721 IR Inten -- 95.0237 2.9232 28.1408 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 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 5 1 0.00 -0.02 0.05 0.00 -0.04 0.09 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 7 1 0.00 -0.02 -0.05 0.00 0.04 0.09 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.01 13 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.03 0.03 14 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.03 -0.03 15 6 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.00 -0.01 16 1 0.03 0.02 -0.01 0.05 0.04 -0.02 0.00 0.00 0.00 17 1 -0.03 0.02 0.01 0.05 -0.04 -0.02 0.00 0.00 0.00 18 1 0.02 -0.70 -0.01 -0.02 0.69 0.01 0.00 0.05 0.00 19 1 0.03 0.01 -0.01 -0.04 -0.02 0.02 0.40 0.16 -0.20 20 1 -0.03 0.01 0.01 -0.04 0.02 0.02 -0.40 0.17 0.20 21 1 -0.02 -0.70 0.01 -0.02 -0.69 0.01 0.00 0.05 0.00 22 1 0.03 0.01 0.02 0.04 0.02 0.03 0.40 0.18 0.28 23 1 -0.03 0.01 -0.02 0.04 -0.02 0.03 -0.40 0.18 -0.28 61 62 63 A A A Frequencies -- 2746.0891 2764.8735 2777.5297 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6432 4.8267 4.9294 IR Inten -- 41.9212 96.0598 89.2462 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 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.04 -0.04 0.02 -0.04 -0.04 0.02 11 6 0.00 0.00 0.00 0.04 -0.04 -0.02 -0.04 0.04 0.02 12 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.03 0.02 -0.01 0.51 0.42 -0.25 0.50 0.42 -0.25 17 1 0.03 -0.02 -0.01 -0.51 0.42 0.25 0.50 -0.42 -0.25 18 1 0.00 0.07 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 19 1 0.39 0.16 -0.20 0.00 0.00 0.00 -0.02 -0.01 0.01 20 1 0.39 -0.16 -0.19 0.00 0.00 0.00 -0.02 0.01 0.01 21 1 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 0.07 0.00 22 1 -0.40 -0.18 -0.28 0.00 0.00 0.00 0.02 0.01 0.01 23 1 -0.41 0.18 -0.28 0.00 0.00 0.00 0.02 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 904.669931523.033131667.61734 X 0.99996 0.00000 -0.00871 Y 0.00000 1.00000 0.00000 Z 0.00871 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09574 0.05687 0.05194 Rotational constants (GHZ): 1.99492 1.18497 1.08223 Zero-point vibrational energy 484669.5 (Joules/Mol) 115.83879 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.46 224.31 325.77 332.02 478.65 (Kelvin) 502.76 534.86 657.77 768.99 820.81 895.28 994.34 1077.47 1141.95 1189.69 1287.79 1305.41 1329.84 1374.76 1388.84 1394.47 1427.41 1431.33 1490.23 1509.27 1520.06 1547.11 1561.51 1568.28 1573.01 1606.83 1626.21 1634.85 1647.98 1671.53 1719.07 1741.71 1745.39 1752.89 1770.83 1785.97 1816.85 1821.17 1847.20 1852.83 1856.59 1863.85 1868.40 1870.68 1910.18 2504.46 3820.91 3835.36 3866.97 3874.80 3883.77 3887.20 3909.41 3911.48 3950.45 3951.00 3978.03 3996.24 Zero-point correction= 0.184601 (Hartree/Particle) Thermal correction to Energy= 0.192919 Thermal correction to Enthalpy= 0.193863 Thermal correction to Gibbs Free Energy= 0.151648 Sum of electronic and zero-point Energies= 0.070929 Sum of electronic and thermal Energies= 0.079248 Sum of electronic and thermal Enthalpies= 0.080192 Sum of electronic and thermal Free Energies= 0.037976 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.059 35.038 88.850 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.220 Vibrational 119.281 29.077 18.662 Vibration 1 0.605 1.946 3.380 Vibration 2 0.620 1.896 2.599 Vibration 3 0.650 1.801 1.907 Vibration 4 0.652 1.794 1.873 Vibration 5 0.715 1.610 1.247 Vibration 6 0.727 1.576 1.169 Vibration 7 0.743 1.530 1.073 Vibration 8 0.815 1.345 0.774 Vibration 9 0.889 1.174 0.577 Vibration 10 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.176629D-69 -69.752939 -160.612077 Total V=0 0.143676D+16 15.157386 34.901170 Vib (Bot) 0.441558D-83 -83.355013 -191.932009 Vib (Bot) 1 0.197406D+01 0.295361 0.680094 Vib (Bot) 2 0.129834D+01 0.113388 0.261085 Vib (Bot) 3 0.871218D+00 -0.059873 -0.137863 Vib (Bot) 4 0.853222D+00 -0.068938 -0.158736 Vib (Bot) 5 0.560711D+00 -0.251261 -0.578549 Vib (Bot) 6 0.528189D+00 -0.277211 -0.638301 Vib (Bot) 7 0.489160D+00 -0.310549 -0.715066 Vib (Bot) 8 0.372909D+00 -0.428398 -0.986422 Vib (Bot) 9 0.297977D+00 -0.525818 -1.210740 Vib (Bot) 10 0.269647D+00 -0.569205 -1.310643 Vib (V=0) 0.359180D+02 1.555312 3.581238 Vib (V=0) 1 0.253640D+01 0.404218 0.930746 Vib (V=0) 2 0.189129D+01 0.276758 0.637258 Vib (V=0) 3 0.150450D+01 0.177392 0.408461 Vib (V=0) 4 0.148893D+01 0.172875 0.398059 Vib (V=0) 5 0.125126D+01 0.097349 0.224154 Vib (V=0) 6 0.122731D+01 0.088955 0.204827 Vib (V=0) 7 0.119948D+01 0.078994 0.181891 Vib (V=0) 8 0.112375D+01 0.050669 0.116669 Vib (V=0) 9 0.108206D+01 0.034250 0.078864 Vib (V=0) 10 0.106808D+01 0.028602 0.065858 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542618D+06 5.734494 13.204161 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102263 -0.000000266 0.000061506 2 1 -0.000017130 0.000000084 -0.000025633 3 1 0.000029670 0.000000066 0.000027695 4 6 0.000039335 0.000030050 -0.000034663 5 1 0.000002247 -0.000005121 0.000009153 6 6 0.000039410 -0.000030245 -0.000034041 7 1 0.000002349 0.000005177 0.000009050 8 8 -0.000019878 0.000035182 -0.000015327 9 8 -0.000019708 -0.000034907 -0.000015466 10 6 0.000001266 0.000006366 0.000003955 11 6 0.000000800 -0.000006486 0.000004192 12 6 0.000010825 -0.000001874 -0.000004398 13 6 0.000011744 0.000000720 0.000006677 14 6 0.000011513 -0.000000343 0.000006766 15 6 0.000010884 0.000001178 -0.000003705 16 1 0.000000447 0.000000093 -0.000000207 17 1 0.000000391 0.000000034 -0.000000154 18 1 -0.000000019 -0.000000125 -0.000000876 19 1 0.000000297 -0.000003274 0.000004652 20 1 0.000000481 0.000003163 0.000004513 21 1 -0.000000071 0.000000607 -0.000000927 22 1 -0.000001321 -0.000001194 -0.000001433 23 1 -0.000001270 0.000001118 -0.000001330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102263 RMS 0.000020462 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064570 RMS 0.000012707 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 --- 0.00304 0.00343 0.00346 0.01023 0.01400 Eigenvalues --- 0.01802 0.02106 0.02271 0.02288 0.03035 Eigenvalues --- 0.03080 0.03178 0.03335 0.03683 0.03890 Eigenvalues --- 0.04048 0.04118 0.04838 0.05031 0.05662 Eigenvalues --- 0.05791 0.06187 0.06268 0.06546 0.06943 Eigenvalues --- 0.07120 0.07349 0.07769 0.07934 0.08607 Eigenvalues --- 0.09083 0.09306 0.09598 0.09655 0.10127 Eigenvalues --- 0.14223 0.16040 0.18337 0.22464 0.23195 Eigenvalues --- 0.23601 0.24378 0.25007 0.25116 0.25241 Eigenvalues --- 0.25360 0.25401 0.25567 0.25906 0.26704 Eigenvalues --- 0.27437 0.28126 0.29572 0.29838 0.30208 Eigenvalues --- 0.30688 0.31721 0.33280 0.33304 0.34927 Eigenvalues --- 0.41824 0.46301 0.64360 Angle between quadratic step and forces= 71.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013058 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07711 -0.00003 0.00000 -0.00013 -0.00013 2.07698 R2 2.07777 -0.00004 0.00000 -0.00018 -0.00018 2.07759 R3 2.71839 0.00006 0.00000 0.00015 0.00015 2.71853 R4 2.71839 0.00006 0.00000 0.00015 0.00015 2.71853 R5 2.09159 -0.00001 0.00000 -0.00005 -0.00005 2.09154 R6 2.94320 0.00003 0.00000 0.00008 0.00008 2.94328 R7 2.72828 0.00006 0.00000 0.00013 0.00013 2.72841 R8 2.93618 0.00002 0.00000 0.00001 0.00001 2.93619 R9 2.09159 -0.00001 0.00000 -0.00005 -0.00005 2.09154 R10 2.72828 0.00006 0.00000 0.00013 0.00013 2.72841 R11 2.93618 0.00002 0.00000 0.00001 0.00001 2.93619 R12 2.53608 0.00000 0.00000 0.00001 0.00001 2.53609 R13 2.86812 0.00000 0.00000 0.00001 0.00001 2.86813 R14 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R15 2.86812 0.00000 0.00000 0.00001 0.00001 2.86813 R16 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R17 2.93040 0.00001 0.00000 0.00002 0.00002 2.93041 R18 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R19 2.91803 0.00001 0.00000 0.00000 0.00000 2.91803 R20 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 R21 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 R22 2.93040 0.00001 0.00000 0.00001 0.00001 2.93041 R23 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 R24 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 R25 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A1 2.01672 -0.00002 0.00000 -0.00014 -0.00014 2.01658 A2 1.91189 0.00001 0.00000 0.00007 0.00007 1.91196 A3 1.91189 0.00001 0.00000 0.00007 0.00007 1.91196 A4 1.87344 0.00002 0.00000 0.00009 0.00009 1.87353 A5 1.87344 0.00002 0.00000 0.00009 0.00009 1.87353 A6 1.87077 -0.00004 0.00000 -0.00018 -0.00018 1.87058 A7 1.99175 0.00000 0.00000 -0.00002 -0.00002 1.99173 A8 1.81459 0.00000 0.00000 -0.00007 -0.00007 1.81452 A9 1.95102 0.00000 0.00000 -0.00003 -0.00003 1.95099 A10 1.83643 -0.00001 0.00000 -0.00004 -0.00004 1.83639 A11 1.91454 -0.00001 0.00000 -0.00001 -0.00001 1.91452 A12 1.95068 0.00002 0.00000 0.00017 0.00017 1.95086 A13 1.99175 0.00000 0.00000 -0.00002 -0.00002 1.99173 A14 1.83643 -0.00001 0.00000 -0.00004 -0.00004 1.83639 A15 1.91454 -0.00001 0.00000 -0.00001 -0.00001 1.91452 A16 1.81459 0.00000 0.00000 -0.00007 -0.00007 1.81452 A17 1.95102 0.00000 0.00000 -0.00003 -0.00003 1.95099 A18 1.95068 0.00002 0.00000 0.00018 0.00018 1.95086 A19 1.91063 0.00002 0.00000 0.00003 0.00003 1.91066 A20 1.91063 0.00002 0.00000 0.00003 0.00003 1.91066 A21 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A22 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A23 2.08003 0.00000 0.00000 0.00000 0.00000 2.08004 A24 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A25 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A26 2.08003 0.00000 0.00000 0.00000 0.00000 2.08004 A27 1.84544 0.00000 0.00000 -0.00002 -0.00002 1.84541 A28 1.90730 0.00001 0.00000 0.00012 0.00012 1.90742 A29 1.92793 0.00000 0.00000 -0.00002 -0.00002 1.92791 A30 1.87396 -0.00001 0.00000 -0.00007 -0.00007 1.87389 A31 1.97472 0.00000 0.00000 0.00000 0.00000 1.97472 A32 1.93128 0.00000 0.00000 0.00000 0.00000 1.93128 A33 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A34 1.90690 0.00000 0.00000 0.00004 0.00004 1.90694 A35 1.91163 0.00000 0.00000 -0.00002 -0.00002 1.91160 A36 1.93615 0.00000 0.00000 0.00003 0.00003 1.93618 A37 1.92927 0.00000 0.00000 -0.00002 -0.00002 1.92925 A38 1.85904 0.00000 0.00000 -0.00003 -0.00003 1.85901 A39 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A40 1.93615 0.00000 0.00000 0.00003 0.00003 1.93618 A41 1.92927 0.00000 0.00000 -0.00002 -0.00002 1.92925 A42 1.90690 0.00000 0.00000 0.00004 0.00004 1.90694 A43 1.91163 0.00000 0.00000 -0.00002 -0.00002 1.91160 A44 1.85904 0.00000 0.00000 -0.00003 -0.00003 1.85901 A45 1.84544 0.00000 0.00000 -0.00002 -0.00002 1.84541 A46 1.90730 0.00001 0.00000 0.00012 0.00012 1.90742 A47 1.92793 0.00000 0.00000 -0.00002 -0.00002 1.92791 A48 1.87396 -0.00001 0.00000 -0.00007 -0.00007 1.87389 A49 1.97472 0.00000 0.00000 0.00000 0.00000 1.97472 A50 1.93128 0.00000 0.00000 0.00000 0.00000 1.93128 D1 1.75089 0.00000 0.00000 -0.00052 -0.00052 1.75037 D2 -2.33009 0.00000 0.00000 -0.00059 -0.00059 -2.33068 D3 -0.32210 0.00001 0.00000 -0.00053 -0.00053 -0.32263 D4 -1.75089 0.00000 0.00000 0.00052 0.00052 -1.75037 D5 2.33009 0.00000 0.00000 0.00059 0.00059 2.33068 D6 0.32209 -0.00001 0.00000 0.00054 0.00054 0.32263 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.97784 0.00001 0.00000 0.00012 0.00012 -1.97773 D9 2.20452 -0.00001 0.00000 -0.00006 -0.00006 2.20446 D10 1.97784 -0.00001 0.00000 -0.00011 -0.00011 1.97773 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.10082 -0.00001 0.00000 -0.00018 -0.00018 -2.10100 D13 -2.20452 0.00001 0.00000 0.00006 0.00006 -2.20446 D14 2.10082 0.00001 0.00000 0.00018 0.00018 2.10100 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.29505 0.00000 0.00000 0.00027 0.00027 2.29532 D17 0.19596 0.00000 0.00000 0.00034 0.00034 0.19630 D18 -1.88086 0.00000 0.00000 0.00029 0.00029 -1.88057 D19 -1.25090 0.00000 0.00000 0.00008 0.00008 -1.25082 D20 3.02015 0.00001 0.00000 0.00012 0.00012 3.02026 D21 0.89149 0.00000 0.00000 0.00006 0.00006 0.89154 D22 0.97655 0.00000 0.00000 0.00002 0.00002 0.97657 D23 -1.03559 0.00001 0.00000 0.00006 0.00006 -1.03553 D24 3.11893 0.00000 0.00000 0.00000 0.00000 3.11893 D25 3.00646 0.00000 0.00000 0.00007 0.00007 3.00653 D26 0.99432 0.00000 0.00000 0.00011 0.00011 0.99443 D27 -1.13434 0.00000 0.00000 0.00005 0.00005 -1.13429 D28 -0.19596 0.00000 0.00000 -0.00034 -0.00034 -0.19630 D29 -2.29505 0.00000 0.00000 -0.00027 -0.00027 -2.29532 D30 1.88086 0.00000 0.00000 -0.00029 -0.00029 1.88057 D31 -0.97655 0.00000 0.00000 -0.00002 -0.00002 -0.97657 D32 1.03559 -0.00001 0.00000 -0.00006 -0.00006 1.03553 D33 -3.11893 0.00000 0.00000 0.00000 0.00000 -3.11893 D34 1.25090 0.00000 0.00000 -0.00008 -0.00008 1.25082 D35 -3.02014 -0.00001 0.00000 -0.00012 -0.00012 -3.02026 D36 -0.89148 0.00000 0.00000 -0.00006 -0.00006 -0.89154 D37 -3.00646 0.00000 0.00000 -0.00007 -0.00007 -3.00653 D38 -0.99432 0.00000 0.00000 -0.00011 -0.00011 -0.99443 D39 1.13434 0.00000 0.00000 -0.00005 -0.00005 1.13429 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.12518 0.00000 0.00000 0.00001 0.00001 -3.12518 D42 3.12518 0.00000 0.00000 -0.00001 -0.00001 3.12518 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.03105 -0.00001 0.00000 -0.00003 -0.00003 -1.03109 D45 1.00379 0.00001 0.00000 0.00006 0.00006 1.00385 D46 3.13983 0.00000 0.00000 0.00000 0.00000 3.13984 D47 2.12570 -0.00001 0.00000 -0.00003 -0.00003 2.12567 D48 -2.12264 0.00001 0.00000 0.00006 0.00006 -2.12258 D49 0.01340 0.00000 0.00000 0.00001 0.00001 0.01341 D50 1.03105 0.00001 0.00000 0.00003 0.00003 1.03109 D51 -1.00379 -0.00001 0.00000 -0.00006 -0.00006 -1.00385 D52 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D53 -2.12570 0.00001 0.00000 0.00003 0.00003 -2.12567 D54 2.12264 -0.00001 0.00000 -0.00006 -0.00006 2.12258 D55 -0.01340 0.00000 0.00000 -0.00001 -0.00001 -0.01341 D56 -1.03882 0.00000 0.00000 0.00006 0.00006 -1.03876 D57 1.09043 0.00000 0.00000 0.00012 0.00012 1.09055 D58 3.12062 0.00000 0.00000 0.00009 0.00009 3.12071 D59 0.95494 0.00000 0.00000 0.00005 0.00005 0.95500 D60 3.08419 0.00000 0.00000 0.00011 0.00011 3.08430 D61 -1.16881 0.00000 0.00000 0.00009 0.00009 -1.16872 D62 3.11773 0.00000 0.00000 0.00000 0.00000 3.11773 D63 -1.03622 0.00000 0.00000 0.00007 0.00007 -1.03615 D64 0.99397 0.00000 0.00000 0.00004 0.00004 0.99401 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.11178 0.00000 0.00000 0.00007 0.00007 2.11184 D67 -2.11321 0.00000 0.00000 0.00004 0.00004 -2.11317 D68 -2.11178 0.00000 0.00000 -0.00007 -0.00007 -2.11184 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.05820 0.00000 0.00000 -0.00003 -0.00003 2.05817 D71 2.11321 0.00000 0.00000 -0.00004 -0.00004 2.11317 D72 -2.05820 0.00000 0.00000 0.00002 0.00002 -2.05817 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 1.03881 0.00000 0.00000 -0.00005 -0.00005 1.03876 D75 -0.95494 0.00000 0.00000 -0.00005 -0.00005 -0.95500 D76 -3.11773 0.00000 0.00000 0.00000 0.00000 -3.11773 D77 -1.09043 0.00000 0.00000 -0.00012 -0.00012 -1.09055 D78 -3.08419 0.00000 0.00000 -0.00011 -0.00011 -3.08430 D79 1.03622 0.00000 0.00000 -0.00007 -0.00007 1.03615 D80 -3.12062 0.00000 0.00000 -0.00009 -0.00009 -3.12071 D81 1.16881 0.00000 0.00000 -0.00009 -0.00009 1.16872 D82 -0.99397 0.00000 0.00000 -0.00004 -0.00004 -0.99401 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000681 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-4.410209D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0992 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4385 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4385 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.1068 -DE/DX = 0.0 ! ! R6 R(4,6) 1.5575 -DE/DX = 0.0 ! ! R7 R(4,8) 1.4437 -DE/DX = 0.0001 ! ! R8 R(4,15) 1.5538 -DE/DX = 0.0 ! ! R9 R(6,7) 1.1068 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4437 -DE/DX = 0.0001 ! ! R11 R(6,12) 1.5538 -DE/DX = 0.0 ! ! R12 R(10,11) 1.342 -DE/DX = 0.0 ! ! R13 R(10,15) 1.5177 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0782 -DE/DX = 0.0 ! ! R15 R(11,12) 1.5177 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0782 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5507 -DE/DX = 0.0 ! ! R18 R(12,18) 1.1071 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5442 -DE/DX = 0.0 ! ! R20 R(13,19) 1.1048 -DE/DX = 0.0 ! ! R21 R(13,23) 1.1036 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5507 -DE/DX = 0.0 ! ! R23 R(14,20) 1.1048 -DE/DX = 0.0 ! ! R24 R(14,22) 1.1036 -DE/DX = 0.0 ! ! R25 R(15,21) 1.1071 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5493 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.5431 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.543 -DE/DX = 0.0 ! ! A4 A(3,1,8) 107.3403 -DE/DX = 0.0 ! ! A5 A(3,1,9) 107.3403 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.187 -DE/DX = 0.0 ! ! A7 A(5,4,6) 114.1189 -DE/DX = 0.0 ! ! A8 A(5,4,8) 103.9684 -DE/DX = 0.0 ! ! A9 A(5,4,15) 111.7851 -DE/DX = 0.0 ! ! A10 A(6,4,8) 105.2197 -DE/DX = 0.0 ! ! A11 A(6,4,15) 109.695 -DE/DX = 0.0 ! ! A12 A(8,4,15) 111.7658 -DE/DX = 0.0 ! ! A13 A(4,6,7) 114.119 -DE/DX = 0.0 ! ! A14 A(4,6,9) 105.2197 -DE/DX = 0.0 ! ! A15 A(4,6,12) 109.6949 -DE/DX = 0.0 ! ! A16 A(7,6,9) 103.9684 -DE/DX = 0.0 ! ! A17 A(7,6,12) 111.7851 -DE/DX = 0.0 ! ! A18 A(9,6,12) 111.7658 -DE/DX = 0.0 ! ! A19 A(1,8,4) 109.4709 -DE/DX = 0.0 ! ! A20 A(1,9,6) 109.4709 -DE/DX = 0.0 ! ! A21 A(11,10,15) 114.5812 -DE/DX = 0.0 ! ! A22 A(11,10,16) 126.2354 -DE/DX = 0.0 ! ! A23 A(15,10,16) 119.177 -DE/DX = 0.0 ! ! A24 A(10,11,12) 114.5811 -DE/DX = 0.0 ! ! A25 A(10,11,17) 126.2354 -DE/DX = 0.0 ! ! A26 A(12,11,17) 119.177 -DE/DX = 0.0 ! ! A27 A(6,12,11) 105.7357 -DE/DX = 0.0 ! ! A28 A(6,12,13) 109.2803 -DE/DX = 0.0 ! ! A29 A(6,12,18) 110.4623 -DE/DX = 0.0 ! ! A30 A(11,12,13) 107.3699 -DE/DX = 0.0 ! ! A31 A(11,12,18) 113.1432 -DE/DX = 0.0 ! ! A32 A(13,12,18) 110.654 -DE/DX = 0.0 ! ! A33 A(12,13,14) 109.9969 -DE/DX = 0.0 ! ! A34 A(12,13,19) 109.2574 -DE/DX = 0.0 ! ! A35 A(12,13,23) 109.5281 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.9331 -DE/DX = 0.0 ! ! A37 A(14,13,23) 110.5389 -DE/DX = 0.0 ! ! A38 A(19,13,23) 106.5152 -DE/DX = 0.0 ! ! A39 A(13,14,15) 109.997 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.9331 -DE/DX = 0.0 ! ! A41 A(13,14,22) 110.5389 -DE/DX = 0.0 ! ! A42 A(15,14,20) 109.2573 -DE/DX = 0.0 ! ! A43 A(15,14,22) 109.5281 -DE/DX = 0.0 ! ! A44 A(20,14,22) 106.5151 -DE/DX = 0.0 ! ! A45 A(4,15,10) 105.7357 -DE/DX = 0.0 ! ! A46 A(4,15,14) 109.2803 -DE/DX = 0.0 ! ! A47 A(4,15,21) 110.4624 -DE/DX = 0.0 ! ! A48 A(10,15,14) 107.3699 -DE/DX = 0.0 ! ! A49 A(10,15,21) 113.1433 -DE/DX = 0.0 ! ! A50 A(14,15,21) 110.654 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) 100.3187 -DE/DX = 0.0 ! ! D2 D(3,1,8,4) -133.5046 -DE/DX = 0.0 ! ! D3 D(9,1,8,4) -18.4547 -DE/DX = 0.0 ! ! D4 D(2,1,9,6) -100.3189 -DE/DX = 0.0 ! ! D5 D(3,1,9,6) 133.5045 -DE/DX = 0.0 ! ! D6 D(8,1,9,6) 18.4546 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.0001 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) -113.322 -DE/DX = 0.0 ! ! D9 D(5,4,6,12) 126.3098 -DE/DX = 0.0 ! ! D10 D(8,4,6,7) 113.3218 -DE/DX = 0.0 ! ! D11 D(8,4,6,9) -0.0001 -DE/DX = 0.0 ! ! D12 D(8,4,6,12) -120.3683 -DE/DX = 0.0 ! ! D13 D(15,4,6,7) -126.3099 -DE/DX = 0.0 ! ! D14 D(15,4,6,9) 120.3682 -DE/DX = 0.0 ! ! D15 D(15,4,6,12) 0.0 -DE/DX = 0.0 ! ! D16 D(5,4,8,1) 131.4969 -DE/DX = 0.0 ! ! D17 D(6,4,8,1) 11.2277 -DE/DX = 0.0 ! ! D18 D(15,4,8,1) -107.7653 -DE/DX = 0.0 ! ! D19 D(5,4,15,10) -71.6712 -DE/DX = 0.0 ! ! D20 D(5,4,15,14) 173.0418 -DE/DX = 0.0 ! ! D21 D(5,4,15,21) 51.0785 -DE/DX = 0.0 ! ! D22 D(6,4,15,10) 55.952 -DE/DX = 0.0 ! ! D23 D(6,4,15,14) -59.3351 -DE/DX = 0.0 ! ! D24 D(6,4,15,21) 178.7016 -DE/DX = 0.0 ! ! D25 D(8,4,15,10) 172.2577 -DE/DX = 0.0 ! ! D26 D(8,4,15,14) 56.9706 -DE/DX = 0.0 ! ! D27 D(8,4,15,21) -64.9927 -DE/DX = 0.0 ! ! D28 D(4,6,9,1) -11.2275 -DE/DX = 0.0 ! ! D29 D(7,6,9,1) -131.4968 -DE/DX = 0.0 ! ! D30 D(12,6,9,1) 107.7654 -DE/DX = 0.0 ! ! D31 D(4,6,12,11) -55.952 -DE/DX = 0.0 ! ! D32 D(4,6,12,13) 59.3352 -DE/DX = 0.0 ! ! D33 D(4,6,12,18) -178.7016 -DE/DX = 0.0 ! ! D34 D(7,6,12,11) 71.6713 -DE/DX = 0.0 ! ! D35 D(7,6,12,13) -173.0415 -DE/DX = 0.0 ! ! D36 D(7,6,12,18) -51.0783 -DE/DX = 0.0 ! ! D37 D(9,6,12,11) -172.2576 -DE/DX = 0.0 ! ! D38 D(9,6,12,13) -56.9705 -DE/DX = 0.0 ! ! D39 D(9,6,12,18) 64.9928 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) -179.0598 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) 179.0598 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) 0.0 -DE/DX = 0.0 ! ! D44 D(11,10,15,4) -59.075 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) 57.513 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) 179.8993 -DE/DX = 0.0 ! ! D47 D(16,10,15,4) 121.7935 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) -121.6184 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) 0.7678 -DE/DX = 0.0 ! ! D50 D(10,11,12,6) 59.075 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) -57.5131 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) -179.8993 -DE/DX = 0.0 ! ! D53 D(17,11,12,6) -121.7935 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) 121.6184 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) -0.7679 -DE/DX = 0.0 ! ! D56 D(6,12,13,14) -59.5197 -DE/DX = 0.0 ! ! D57 D(6,12,13,19) 62.4768 -DE/DX = 0.0 ! ! D58 D(6,12,13,23) 178.7981 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) 54.7143 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 176.7109 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -66.9679 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) 178.6325 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -59.3709 -DE/DX = 0.0 ! ! D64 D(18,12,13,23) 56.9504 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 120.996 -DE/DX = 0.0 ! ! D67 D(12,13,14,22) -121.0779 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -120.9959 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) 0.0 -DE/DX = 0.0 ! ! D70 D(19,13,14,22) 117.9262 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 121.0779 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -117.9261 -DE/DX = 0.0 ! ! D73 D(23,13,14,22) 0.0 -DE/DX = 0.0 ! ! D74 D(13,14,15,4) 59.5196 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) -54.7143 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) -178.6325 -DE/DX = 0.0 ! ! D77 D(20,14,15,4) -62.477 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -176.7109 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 59.3709 -DE/DX = 0.0 ! ! D80 D(22,14,15,4) -178.7982 -DE/DX = 0.0 ! ! D81 D(22,14,15,10) 66.9679 -DE/DX = 0.0 ! ! 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