Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7740. 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 01-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 2\mwc14-ex2-exo-ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-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 -2.39264 1.72802 0. H -1.36905 1.7276 0.37114 H -3.06373 1.72851 0.87369 C -2.78484 2.88289 -0.88739 H -2.60381 3.92193 -0.63714 C -3.8504 2.42739 -1.68449 H -4.48116 3.05678 -2.30199 C -2.78582 0.57325 -0.88702 H -2.60487 -0.46586 -0.63706 C -3.85088 1.02933 -1.68436 H -4.48208 0.40025 -2.30172 C -1.13099 2.43378 -2.30113 C -1.13111 1.02208 -2.30147 C -0.04404 0.26802 -1.63273 C 0.9514 1.05544 -0.85061 C 0.95179 2.39901 -0.85049 C -0.0432 3.18709 -1.63248 H -1.59203 2.97717 -3.11711 H -1.59298 0.47897 -3.11715 H 1.69045 0.4715 -0.30868 H 1.69117 2.98245 -0.30848 O 0.06393 -0.95204 -1.71855 O 0.06562 4.40706 -1.7184 Add virtual bond connecting atoms C12 and C4 Dist= 4.20D+00. Add virtual bond connecting atoms C13 and C8 Dist= 4.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1017 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5083 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5083 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.084 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4065 calculate D2E/DX2 analytically ! ! R7 R(4,12) 2.2216 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0841 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.3981 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.084 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.4065 calculate D2E/DX2 analytically ! ! R12 R(8,13) 2.2226 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0841 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4117 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.4825 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.0834 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4824 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4909 calculate D2E/DX2 analytically ! ! R20 R(14,22) 1.2278 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.3436 calculate D2E/DX2 analytically ! ! R22 R(15,20) 1.0867 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4908 calculate D2E/DX2 analytically ! ! R24 R(16,21) 1.0867 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.2278 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.5984 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 116.4418 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 116.4394 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.9289 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 107.9352 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 99.9292 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 123.6888 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 106.4062 calculate D2E/DX2 analytically ! ! A9 A(1,4,12) 91.4918 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 124.596 calculate D2E/DX2 analytically ! ! A11 A(5,4,12) 102.4957 calculate D2E/DX2 analytically ! ! A12 A(6,4,12) 97.9247 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 125.1394 calculate D2E/DX2 analytically ! ! A14 A(4,6,10) 108.9088 calculate D2E/DX2 analytically ! ! A15 A(7,6,10) 125.4794 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 123.6978 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 106.412 calculate D2E/DX2 analytically ! ! A18 A(1,8,13) 91.4659 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 124.6106 calculate D2E/DX2 analytically ! ! A20 A(9,8,13) 102.477 calculate D2E/DX2 analytically ! ! A21 A(10,8,13) 97.9039 calculate D2E/DX2 analytically ! ! A22 A(6,10,8) 108.9089 calculate D2E/DX2 analytically ! ! A23 A(6,10,11) 125.4798 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 125.1403 calculate D2E/DX2 analytically ! ! A25 A(4,12,13) 101.6681 calculate D2E/DX2 analytically ! ! A26 A(4,12,17) 99.0033 calculate D2E/DX2 analytically ! ! A27 A(4,12,18) 93.5023 calculate D2E/DX2 analytically ! ! A28 A(13,12,17) 120.5507 calculate D2E/DX2 analytically ! ! A29 A(13,12,18) 120.0909 calculate D2E/DX2 analytically ! ! A30 A(17,12,18) 113.3967 calculate D2E/DX2 analytically ! ! A31 A(8,13,12) 101.645 calculate D2E/DX2 analytically ! ! A32 A(8,13,14) 98.9827 calculate D2E/DX2 analytically ! ! A33 A(8,13,19) 93.4699 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 120.5639 calculate D2E/DX2 analytically ! ! A35 A(12,13,19) 120.1019 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 113.4089 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 117.2344 calculate D2E/DX2 analytically ! ! A38 A(13,14,22) 122.5751 calculate D2E/DX2 analytically ! ! A39 A(15,14,22) 120.1839 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 121.8978 calculate D2E/DX2 analytically ! ! A41 A(14,15,20) 115.5885 calculate D2E/DX2 analytically ! ! A42 A(16,15,20) 122.4884 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 121.8961 calculate D2E/DX2 analytically ! ! A44 A(15,16,21) 122.4893 calculate D2E/DX2 analytically ! ! A45 A(17,16,21) 115.5892 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 117.2369 calculate D2E/DX2 analytically ! ! A47 A(12,17,23) 122.5714 calculate D2E/DX2 analytically ! ! A48 A(16,17,23) 120.185 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -49.6539 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 155.1666 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,12) 56.4563 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 71.3976 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -83.7819 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,12) 177.5077 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) -175.9451 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) 28.8754 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,12) -69.8349 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 49.5888 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -155.1636 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,13) -56.4823 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,9) -71.4659 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,10) 83.7817 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,13) -177.5371 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,9) 175.8816 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,10) -28.8708 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,13) 69.8105 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) 168.3679 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) -19.175 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,7) 13.4749 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,10) -174.068 calculate D2E/DX2 analytically ! ! D23 D(12,4,6,7) -97.7108 calculate D2E/DX2 analytically ! ! D24 D(12,4,6,10) 74.7463 calculate D2E/DX2 analytically ! ! D25 D(1,4,12,13) 38.0655 calculate D2E/DX2 analytically ! ! D26 D(1,4,12,17) -85.8674 calculate D2E/DX2 analytically ! ! D27 D(1,4,12,18) 159.7707 calculate D2E/DX2 analytically ! ! D28 D(5,4,12,13) 163.1024 calculate D2E/DX2 analytically ! ! D29 D(5,4,12,17) 39.1695 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,18) -75.1924 calculate D2E/DX2 analytically ! ! D31 D(6,4,12,13) -68.7261 calculate D2E/DX2 analytically ! ! D32 D(6,4,12,17) 167.3411 calculate D2E/DX2 analytically ! ! D33 D(6,4,12,18) 52.9792 calculate D2E/DX2 analytically ! ! D34 D(4,6,10,8) 0.0102 calculate D2E/DX2 analytically ! ! D35 D(4,6,10,11) -172.4264 calculate D2E/DX2 analytically ! ! D36 D(7,6,10,8) 172.4354 calculate D2E/DX2 analytically ! ! D37 D(7,6,10,11) -0.0013 calculate D2E/DX2 analytically ! ! D38 D(1,8,10,6) 19.16 calculate D2E/DX2 analytically ! ! D39 D(1,8,10,11) -168.3715 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,6) 174.1201 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) -13.4113 calculate D2E/DX2 analytically ! ! D42 D(13,8,10,6) -74.7286 calculate D2E/DX2 analytically ! ! D43 D(13,8,10,11) 97.74 calculate D2E/DX2 analytically ! ! D44 D(1,8,13,12) -38.0562 calculate D2E/DX2 analytically ! ! D45 D(1,8,13,14) 85.8758 calculate D2E/DX2 analytically ! ! D46 D(1,8,13,19) -159.7592 calculate D2E/DX2 analytically ! ! D47 D(9,8,13,12) -163.0915 calculate D2E/DX2 analytically ! ! D48 D(9,8,13,14) -39.1594 calculate D2E/DX2 analytically ! ! D49 D(9,8,13,19) 75.2055 calculate D2E/DX2 analytically ! ! D50 D(10,8,13,12) 68.7357 calculate D2E/DX2 analytically ! ! D51 D(10,8,13,14) -167.3322 calculate D2E/DX2 analytically ! ! D52 D(10,8,13,19) -52.9673 calculate D2E/DX2 analytically ! ! D53 D(4,12,13,8) -0.005 calculate D2E/DX2 analytically ! ! D54 D(4,12,13,14) -107.8742 calculate D2E/DX2 analytically ! ! D55 D(4,12,13,19) 101.0006 calculate D2E/DX2 analytically ! ! D56 D(17,12,13,8) 107.9001 calculate D2E/DX2 analytically ! ! D57 D(17,12,13,14) 0.0308 calculate D2E/DX2 analytically ! ! D58 D(17,12,13,19) -151.0943 calculate D2E/DX2 analytically ! ! D59 D(18,12,13,8) -101.0605 calculate D2E/DX2 analytically ! ! D60 D(18,12,13,14) 151.0703 calculate D2E/DX2 analytically ! ! D61 D(18,12,13,19) -0.0549 calculate D2E/DX2 analytically ! ! D62 D(4,12,17,16) 103.0496 calculate D2E/DX2 analytically ! ! D63 D(4,12,17,23) -77.8906 calculate D2E/DX2 analytically ! ! D64 D(13,12,17,16) -6.2975 calculate D2E/DX2 analytically ! ! D65 D(13,12,17,23) 172.7622 calculate D2E/DX2 analytically ! ! D66 D(18,12,17,16) -159.137 calculate D2E/DX2 analytically ! ! D67 D(18,12,17,23) 19.9227 calculate D2E/DX2 analytically ! ! D68 D(8,13,14,15) -103.0587 calculate D2E/DX2 analytically ! ! D69 D(8,13,14,22) 77.8793 calculate D2E/DX2 analytically ! ! D70 D(12,13,14,15) 6.2512 calculate D2E/DX2 analytically ! ! D71 D(12,13,14,22) -172.8108 calculate D2E/DX2 analytically ! ! D72 D(19,13,14,15) 159.1707 calculate D2E/DX2 analytically ! ! D73 D(19,13,14,22) -19.8913 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,16) -6.356 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,20) 175.4319 calculate D2E/DX2 analytically ! ! D76 D(22,14,15,16) 172.7295 calculate D2E/DX2 analytically ! ! D77 D(22,14,15,20) -5.4825 calculate D2E/DX2 analytically ! ! D78 D(14,15,16,17) -0.0012 calculate D2E/DX2 analytically ! ! D79 D(14,15,16,21) -178.0866 calculate D2E/DX2 analytically ! ! D80 D(20,15,16,17) 178.087 calculate D2E/DX2 analytically ! ! D81 D(20,15,16,21) 0.0016 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,12) 6.3726 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,23) -172.7108 calculate D2E/DX2 analytically ! ! D84 D(21,16,17,12) -175.4179 calculate D2E/DX2 analytically ! ! D85 D(21,16,17,23) 5.4987 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.392638 1.728016 0.000000 2 1 0 -1.369053 1.727603 0.371142 3 1 0 -3.063733 1.728511 0.873685 4 6 0 -2.784836 2.882893 -0.887392 5 1 0 -2.603809 3.921929 -0.637141 6 6 0 -3.850395 2.427390 -1.684487 7 1 0 -4.481156 3.056780 -2.301990 8 6 0 -2.785819 0.573254 -0.887017 9 1 0 -2.604872 -0.465861 -0.637057 10 6 0 -3.850878 1.029329 -1.684356 11 1 0 -4.482084 0.400254 -2.301723 12 6 0 -1.130990 2.433777 -2.301134 13 6 0 -1.131113 1.022076 -2.301465 14 6 0 -0.044043 0.268021 -1.632726 15 6 0 0.951404 1.055443 -0.850610 16 6 0 0.951787 2.399011 -0.850488 17 6 0 -0.043196 3.187094 -1.632484 18 1 0 -1.592034 2.977172 -3.117105 19 1 0 -1.592978 0.478970 -3.117151 20 1 0 1.690449 0.471499 -0.308682 21 1 0 1.691172 2.982450 -0.308480 22 8 0 0.063929 -0.952045 -1.718546 23 8 0 0.065619 4.407059 -1.718400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088794 0.000000 3 H 1.101678 1.767623 0.000000 4 C 1.508319 2.218793 2.124094 0.000000 5 H 2.294296 2.712254 2.702815 1.083971 0.000000 6 C 2.334882 3.297328 2.766137 1.406506 2.210103 7 H 3.380337 4.312486 3.722674 2.215587 2.654173 8 C 1.508266 2.218718 2.124130 2.309639 3.362914 9 H 2.294337 2.712010 2.703361 3.362917 4.387790 10 C 2.334884 3.297289 2.766230 2.281950 3.319484 11 H 3.380335 4.312427 3.722795 3.323324 4.324459 12 C 2.717549 2.774241 3.783169 2.221616 2.674447 13 C 2.717819 2.774385 3.783603 2.863048 3.653485 14 C 3.211429 2.810964 4.187321 3.860703 4.571065 15 C 3.515467 2.707212 4.421260 4.159377 4.571854 16 C 3.515500 2.707299 4.421170 3.768004 3.873895 17 C 3.211509 2.811144 4.187122 2.857322 2.843841 18 H 3.452202 3.712009 4.432996 2.530471 2.840154 19 H 3.451985 3.711794 4.432972 3.488724 4.361903 20 H 4.283190 3.376464 5.057699 5.116435 5.518515 21 H 4.283254 3.376611 5.057568 4.514388 4.408798 22 O 4.021299 3.687919 4.866961 4.849023 5.660555 23 O 4.021591 3.688354 4.866864 3.337477 2.920671 6 7 8 9 10 6 C 0.000000 7 H 1.084113 0.000000 8 C 2.281907 3.323284 0.000000 9 H 3.319539 4.324517 1.083966 0.000000 10 C 1.398061 2.211172 1.406451 2.210194 0.000000 11 H 2.211174 2.656526 2.215544 2.654278 1.084112 12 C 2.788451 3.407601 2.863517 3.653680 3.122608 13 C 3.122509 3.919542 2.222646 2.675103 2.788906 14 C 4.376513 5.283281 2.857724 2.843903 3.882557 15 C 5.063088 5.968631 3.768377 3.873896 4.874190 16 C 4.874147 5.661836 4.159858 4.571965 5.063295 17 C 3.882605 4.490068 3.861329 4.571339 4.376880 18 H 2.730357 3.002961 3.489590 4.362448 3.308963 19 H 3.308292 3.956155 2.530861 2.840335 2.730185 20 H 6.034841 6.981809 4.514621 4.408657 5.736720 21 H 5.736763 6.486697 5.116872 5.518587 6.035067 22 O 5.171429 6.088422 3.337520 2.920358 4.387793 23 O 4.388098 4.778807 4.849738 5.660934 5.171960 11 12 13 14 15 11 H 0.000000 12 C 3.919827 0.000000 13 C 3.408177 1.411701 0.000000 14 C 4.490128 2.513707 1.482407 0.000000 15 C 5.661960 2.887939 2.538301 1.490857 0.000000 16 C 5.968925 2.538413 2.887864 2.478849 1.343568 17 C 5.283757 1.482523 2.513643 2.919073 2.478809 18 H 3.956987 1.083351 2.167975 3.455308 3.911409 19 H 3.003007 2.168084 1.083341 2.155740 3.455924 20 H 6.486713 3.972520 3.497932 2.191565 1.086676 21 H 6.982109 3.498044 3.972449 3.483206 2.134132 22 O 4.778603 3.637448 2.380142 1.227837 2.360282 23 O 6.089036 2.380188 3.637340 4.141377 3.573654 16 17 18 19 20 16 C 0.000000 17 C 1.490833 0.000000 18 H 3.455843 2.155705 0.000000 19 H 3.911540 3.455430 2.498202 0.000000 20 H 2.134122 3.483164 4.994030 4.320700 0.000000 21 H 1.086676 2.191552 4.320630 4.994165 2.510951 22 O 3.573709 4.141419 4.487419 2.597930 2.580651 23 O 2.360259 1.227818 2.597839 4.487464 4.485087 21 22 23 21 H 0.000000 22 O 4.485137 0.000000 23 O 2.580660 5.359104 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.153116 -0.000220 1.383185 2 1 0 0.129531 0.000193 1.754327 3 1 0 1.824211 -0.000715 2.256870 4 6 0 1.545314 -1.155097 0.495793 5 1 0 1.364287 -2.194133 0.746044 6 6 0 2.610873 -0.699594 -0.301302 7 1 0 3.241634 -1.328985 -0.918805 8 6 0 1.546297 1.154542 0.496168 9 1 0 1.365351 2.193657 0.746128 10 6 0 2.611356 0.698467 -0.301171 11 1 0 3.242562 1.327541 -0.918538 12 6 0 -0.108532 -0.705981 -0.917949 13 6 0 -0.108409 0.705720 -0.918280 14 6 0 -1.195479 1.459775 -0.249541 15 6 0 -2.190926 0.672354 0.532575 16 6 0 -2.191309 -0.671214 0.532697 17 6 0 -1.196326 -1.459298 -0.249299 18 1 0 0.352512 -1.249376 -1.733920 19 1 0 0.353456 1.248826 -1.733966 20 1 0 -2.929971 1.256298 1.074503 21 1 0 -2.930694 -1.254653 1.074705 22 8 0 -1.303450 2.679841 -0.335361 23 8 0 -1.305141 -2.679263 -0.335215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1246161 0.8875058 0.5918557 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.179073603690 -0.000415947517 2.613840923277 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.179073603690 -0.000415947517 2.613840923277 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.179073603690 -0.000415947517 2.613840923277 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.179073603690 -0.000415947517 2.613840923277 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.244778280115 0.000364894370 3.315197659689 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.244778280115 0.000364894370 3.315197659689 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 3.447259362653 -0.001351614367 4.264866299688 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 3.447259362653 -0.001351614367 4.264866299688 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 2.920219979180 -2.182817342200 0.936913070764 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 2.920219979180 -2.182817342200 0.936913070764 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 2.920219979180 -2.182817342200 0.936913070764 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 2.920219979180 -2.182817342200 0.936913070764 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 2.578128135717 -4.146310756320 1.409818925245 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 2.578128135717 -4.146310756320 1.409818925245 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 4.933834838936 -1.322041820273 -0.569378181129 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 4.933834838936 -1.322041820273 -0.569378181129 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 4.933834838936 -1.322041820273 -0.569378181129 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 4.933834838936 -1.322041820273 -0.569378181129 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.125800147514 -2.511416788293 -1.736289737364 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.125800147514 -2.511416788293 -1.736289737364 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 2.922078448676 2.181767833262 0.937621718064 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 22 SP 3 bf 55 - 58 2.922078448676 2.181767833262 0.937621718064 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 23 SP 1 bf 59 - 62 2.922078448676 2.181767833262 0.937621718064 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 2.922078448676 2.181767833262 0.937621718064 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 2.580138564944 4.145410671894 1.409977662240 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 2.580138564944 4.145410671894 1.409977662240 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 4.934748102501 1.319910586614 -0.569130627005 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 28 SP 3 bf 72 - 75 4.934748102501 1.319910586614 -0.569130627005 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 29 SP 1 bf 76 - 79 4.934748102501 1.319910586614 -0.569130627005 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 4.934748102501 1.319910586614 -0.569130627005 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 6.127554812545 2.508689816248 -1.735785180487 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 6.127554812545 2.508689816248 -1.735785180487 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -0.205095857866 -1.334110478254 -1.734672131794 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -0.205095857866 -1.334110478254 -1.734672131794 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -0.205095857866 -1.334110478254 -1.734672131794 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -0.205095857866 -1.334110478254 -1.734672131794 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -0.204862890579 1.333617793221 -1.735297631144 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -0.204862890579 1.333617793221 -1.735297631144 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -0.204862890579 1.333617793221 -1.735297631144 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -0.204862890579 1.333617793221 -1.735297631144 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -2.259127194237 2.758575641225 -0.471564066764 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -2.259127194237 2.758575641225 -0.471564066764 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -2.259127194237 2.758575641225 -0.471564066764 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -2.259127194237 2.758575641225 -0.471564066764 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 -4.140249700207 1.270564084626 1.006420977384 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 46 SP 3 bf 134 - 137 -4.140249700207 1.270564084626 1.006420977384 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 47 SP 1 bf 138 - 141 -4.140249700207 1.270564084626 1.006420977384 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 -4.140249700207 1.270564084626 1.006420977384 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 -4.140973970663 -1.268411476138 1.006651523972 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 50 SP 3 bf 149 - 152 -4.140973970663 -1.268411476138 1.006651523972 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 51 SP 1 bf 153 - 156 -4.140973970663 -1.268411476138 1.006651523972 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 -4.140973970663 -1.268411476138 1.006651523972 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 53 S 6 bf 163 - 163 -2.260728890201 -2.757672890357 -0.471106753040 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 54 SP 3 bf 164 - 167 -2.260728890201 -2.757672890357 -0.471106753040 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 55 SP 1 bf 168 - 171 -2.260728890201 -2.757672890357 -0.471106753040 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 56 D 1 bf 172 - 177 -2.260728890201 -2.757672890357 -0.471106753040 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 0.666150832961 -2.360978383642 -3.276633854171 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 0.666150832961 -2.360978383642 -3.276633854171 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 0.667935674061 2.359939220630 -3.276720781573 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 0.667935674061 2.359939220630 -3.276720781573 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -5.536842130451 2.374058599540 2.030516481126 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -5.536842130451 2.374058599540 2.030516481126 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -5.538209346871 -2.370951123284 2.030898205805 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -5.538209346871 -2.370951123284 2.030898205805 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 65 S 6 bf 186 - 186 -2.463164245363 5.064166285881 -0.633740363489 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 66 SP 3 bf 187 - 190 -2.463164245363 5.064166285881 -0.633740363489 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 67 SP 1 bf 191 - 194 -2.463164245363 5.064166285881 -0.633740363489 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 68 D 1 bf 195 - 200 -2.463164245363 5.064166285881 -0.633740363489 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 69 S 6 bf 201 - 201 -2.466359898208 -5.063072591135 -0.633464463473 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 70 SP 3 bf 202 - 205 -2.466359898208 -5.063072591135 -0.633464463473 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 71 SP 1 bf 206 - 209 -2.466359898208 -5.063072591135 -0.633464463473 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 72 D 1 bf 210 - 215 -2.466359898208 -5.063072591135 -0.633464463473 0.8000000000D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.7481073719 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.526532010 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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 nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 1.98D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 1.98D-02 3.35D-02. 66 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.80D-04 1.48D-03. 66 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 4.09D-07 8.66D-05. 66 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 4.59D-10 2.72D-06. 64 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 4.89D-13 8.71D-08. 5 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 3.99D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 399 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13730 -19.13725 -10.27822 -10.27819 -10.22333 Alpha occ. eigenvalues -- -10.22332 -10.21690 -10.21608 -10.20873 -10.20791 Alpha occ. eigenvalues -- -10.20742 -10.20639 -10.20584 -1.03517 -1.03313 Alpha occ. eigenvalues -- -0.88759 -0.83577 -0.76871 -0.72824 -0.72498 Alpha occ. eigenvalues -- -0.68776 -0.62365 -0.58765 -0.57419 -0.54824 Alpha occ. eigenvalues -- -0.53600 -0.49169 -0.48643 -0.47416 -0.46930 Alpha occ. eigenvalues -- -0.44185 -0.41910 -0.40923 -0.40534 -0.39960 Alpha occ. eigenvalues -- -0.39488 -0.38970 -0.38866 -0.38108 -0.37278 Alpha occ. eigenvalues -- -0.33452 -0.28744 -0.25614 -0.25572 -0.25001 Alpha occ. eigenvalues -- -0.24350 Alpha virt. eigenvalues -- -0.09971 -0.03662 -0.01291 0.03547 0.06771 Alpha virt. eigenvalues -- 0.09542 0.10502 0.12832 0.13250 0.13550 Alpha virt. eigenvalues -- 0.15190 0.15614 0.15983 0.17016 0.17097 Alpha virt. eigenvalues -- 0.18740 0.19246 0.21126 0.22011 0.25356 Alpha virt. eigenvalues -- 0.28228 0.29462 0.29985 0.32264 0.34273 Alpha virt. eigenvalues -- 0.36408 0.39853 0.45837 0.46685 0.47956 Alpha virt. eigenvalues -- 0.49594 0.52018 0.52121 0.53036 0.53640 Alpha virt. eigenvalues -- 0.55471 0.57275 0.57848 0.58661 0.59298 Alpha virt. eigenvalues -- 0.61113 0.62471 0.63917 0.65225 0.65517 Alpha virt. eigenvalues -- 0.67657 0.67996 0.68530 0.72205 0.73992 Alpha virt. eigenvalues -- 0.73999 0.78875 0.79719 0.80367 0.82006 Alpha virt. eigenvalues -- 0.82510 0.82517 0.82746 0.83470 0.84832 Alpha virt. eigenvalues -- 0.86149 0.88229 0.88436 0.89364 0.91012 Alpha virt. eigenvalues -- 0.91404 0.93251 0.94863 0.98621 1.01482 Alpha virt. eigenvalues -- 1.02559 1.03820 1.04659 1.05902 1.06143 Alpha virt. eigenvalues -- 1.09513 1.11603 1.14957 1.16938 1.20996 Alpha virt. eigenvalues -- 1.22193 1.22496 1.23088 1.27290 1.32196 Alpha virt. eigenvalues -- 1.32562 1.39220 1.40294 1.40935 1.43530 Alpha virt. eigenvalues -- 1.44682 1.46125 1.47100 1.51466 1.52296 Alpha virt. eigenvalues -- 1.58506 1.63807 1.64530 1.66322 1.70222 Alpha virt. eigenvalues -- 1.77020 1.77213 1.79862 1.82740 1.83872 Alpha virt. eigenvalues -- 1.84629 1.87701 1.89185 1.89620 1.89822 Alpha virt. eigenvalues -- 1.90979 1.93206 1.95717 1.98315 1.98987 Alpha virt. eigenvalues -- 2.03387 2.05100 2.06123 2.07032 2.07538 Alpha virt. eigenvalues -- 2.09107 2.11637 2.13079 2.18104 2.18877 Alpha virt. eigenvalues -- 2.22790 2.25621 2.25693 2.28429 2.30689 Alpha virt. eigenvalues -- 2.32437 2.37596 2.37642 2.40484 2.45179 Alpha virt. eigenvalues -- 2.45324 2.52469 2.57324 2.58369 2.59390 Alpha virt. eigenvalues -- 2.61458 2.62384 2.63872 2.66192 2.66478 Alpha virt. eigenvalues -- 2.69067 2.71321 2.76346 2.84403 2.92115 Alpha virt. eigenvalues -- 2.95198 2.96455 2.97537 3.02379 3.18335 Alpha virt. eigenvalues -- 3.25166 4.03113 4.03766 4.10337 4.16892 Alpha virt. eigenvalues -- 4.22160 4.31920 4.35980 4.36376 4.46159 Alpha virt. eigenvalues -- 4.52128 4.63856 4.64196 4.91019 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13730 -19.13725 -10.27822 -10.27819 -10.22333 1 1 C 1S 0.00000 0.00000 -0.00001 -0.00001 0.00074 2 2S 0.00002 0.00002 0.00001 0.00001 0.00002 3 2PX -0.00001 -0.00001 0.00007 0.00009 -0.00001 4 2PY 0.00001 -0.00001 0.00003 -0.00002 -0.00025 5 2PZ 0.00004 0.00004 0.00003 0.00004 0.00000 6 3S -0.00044 -0.00046 0.00029 0.00038 0.00045 7 3PX -0.00001 -0.00001 0.00020 0.00026 0.00008 8 3PY 0.00022 -0.00021 -0.00014 0.00011 -0.00317 9 3PZ 0.00001 0.00001 -0.00051 -0.00066 -0.00014 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 11 4YY -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 12 4ZZ 0.00001 0.00001 0.00000 0.00000 -0.00002 13 4XY -0.00001 0.00001 -0.00005 0.00004 0.00008 14 4XZ 0.00000 0.00000 -0.00005 -0.00007 0.00001 15 4YZ -0.00001 0.00001 0.00003 -0.00002 -0.00009 16 2 H 1S -0.00001 -0.00001 -0.00007 -0.00010 -0.00001 17 2S 0.00010 0.00010 0.00037 0.00048 0.00002 18 3 H 1S 0.00002 0.00002 0.00003 0.00004 -0.00002 19 2S 0.00006 0.00006 0.00014 0.00019 0.00001 20 4 C 1S -0.00003 0.00000 -0.00004 0.00004 0.74376 21 2S -0.00015 0.00000 0.00012 0.00003 0.03845 22 2PX 0.00003 0.00001 0.00018 0.00000 -0.00021 23 2PY 0.00000 -0.00002 0.00006 0.00005 0.00055 24 2PZ -0.00001 0.00001 0.00003 -0.00004 -0.00014 25 3S 0.00086 0.00003 -0.00172 -0.00024 -0.02018 26 3PX -0.00030 0.00008 -0.00132 -0.00006 -0.00067 27 3PY 0.00022 0.00010 -0.00154 -0.00035 -0.00612 28 3PZ 0.00006 -0.00004 0.00061 0.00007 0.00207 29 4XX -0.00003 -0.00002 -0.00013 0.00005 -0.00644 30 4YY -0.00004 -0.00002 -0.00004 0.00003 -0.00644 31 4ZZ -0.00006 -0.00001 -0.00010 0.00004 -0.00643 32 4XY -0.00001 0.00000 -0.00001 0.00000 0.00011 33 4XZ 0.00002 -0.00001 0.00005 0.00003 -0.00008 34 4YZ 0.00001 0.00001 0.00003 -0.00001 0.00001 35 5 H 1S -0.00001 0.00002 -0.00017 -0.00005 -0.00026 36 2S -0.00005 0.00002 -0.00064 -0.00008 0.00008 37 6 C 1S 0.00001 0.00000 -0.00008 0.00000 0.01096 38 2S 0.00004 0.00002 -0.00026 -0.00002 0.00023 39 2PX -0.00001 0.00000 -0.00002 -0.00002 0.00003 40 2PY 0.00001 0.00001 -0.00004 -0.00007 0.00009 41 2PZ -0.00001 0.00000 0.00003 0.00003 -0.00015 42 3S -0.00024 -0.00001 0.00268 -0.00041 0.00953 43 3PX 0.00014 0.00005 -0.00122 0.00011 -0.00385 44 3PY -0.00011 0.00001 0.00037 -0.00014 0.00127 45 3PZ 0.00000 -0.00006 0.00090 -0.00014 0.00296 46 4XX 0.00001 0.00000 0.00000 0.00001 -0.00025 47 4YY 0.00002 0.00000 -0.00006 0.00000 -0.00027 48 4ZZ 0.00003 0.00001 -0.00005 -0.00002 -0.00028 49 4XY 0.00001 0.00000 0.00001 -0.00001 -0.00003 50 4XZ 0.00000 0.00000 -0.00008 -0.00001 0.00013 51 4YZ -0.00001 0.00000 -0.00002 0.00000 0.00009 52 7 H 1S 0.00000 -0.00001 0.00001 -0.00001 0.00003 53 2S -0.00001 -0.00003 0.00033 -0.00003 0.00090 54 8 C 1S 0.00000 -0.00003 0.00005 -0.00003 -0.65828 55 2S 0.00001 -0.00015 0.00000 0.00012 -0.03415 56 2PX 0.00001 0.00003 -0.00005 0.00018 0.00021 57 2PY 0.00002 0.00000 -0.00004 -0.00007 0.00051 58 2PZ 0.00001 -0.00001 -0.00005 0.00002 0.00011 59 3S -0.00001 0.00086 0.00021 -0.00173 0.01843 60 3PX 0.00010 -0.00029 0.00027 -0.00129 0.00061 61 3PY -0.00009 -0.00023 -0.00006 0.00158 -0.00579 62 3PZ -0.00005 0.00006 -0.00009 0.00060 -0.00198 63 4XX -0.00001 -0.00003 0.00008 -0.00011 0.00567 64 4YY -0.00001 -0.00004 0.00004 -0.00003 0.00571 65 4ZZ -0.00001 -0.00006 0.00006 -0.00008 0.00567 66 4XY 0.00000 0.00001 0.00000 0.00001 0.00010 67 4XZ -0.00001 0.00002 0.00001 0.00005 0.00007 68 4YZ -0.00001 -0.00001 0.00002 -0.00003 0.00003 69 9 H 1S 0.00002 0.00000 -0.00001 -0.00018 0.00023 70 2S 0.00003 -0.00005 0.00008 -0.00064 0.00007 71 10 C 1S 0.00000 0.00001 0.00001 -0.00008 -0.00967 72 2S 0.00001 0.00004 0.00005 -0.00026 -0.00021 73 2PX 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 74 2PY -0.00001 -0.00001 0.00006 0.00005 0.00008 75 2PZ 0.00000 -0.00001 0.00002 0.00004 0.00014 76 3S 0.00000 -0.00024 -0.00107 0.00249 -0.00902 77 3PX 0.00004 0.00015 0.00041 -0.00115 0.00364 78 3PY -0.00001 0.00011 0.00023 -0.00033 0.00129 79 3PZ -0.00006 0.00000 -0.00037 0.00084 -0.00281 80 4XX 0.00000 0.00001 0.00001 0.00000 0.00023 81 4YY 0.00000 0.00002 0.00001 -0.00006 0.00026 82 4ZZ 0.00000 0.00003 0.00000 -0.00005 0.00025 83 4XY 0.00000 -0.00001 0.00001 -0.00001 -0.00002 84 4XZ 0.00000 0.00000 0.00001 -0.00008 -0.00012 85 4YZ 0.00000 0.00001 0.00000 0.00002 0.00008 86 11 H 1S -0.00001 0.00000 -0.00001 0.00001 -0.00004 87 2S -0.00003 -0.00001 -0.00011 0.00031 -0.00086 88 12 C 1S 0.00005 0.00001 0.00185 0.00026 -0.00031 89 2S 0.00030 0.00000 -0.00049 0.00003 -0.00125 90 2PX 0.00005 -0.00003 0.00013 0.00011 0.00003 91 2PY 0.00003 0.00009 0.00002 -0.00014 0.00011 92 2PZ 0.00006 0.00000 -0.00011 -0.00001 -0.00012 93 3S -0.00322 0.00173 0.01057 -0.00374 0.00840 94 3PX 0.00109 -0.00023 -0.00405 0.00094 0.00074 95 3PY -0.00140 0.00074 0.00237 -0.00158 0.00127 96 3PZ -0.00142 0.00043 0.00325 -0.00093 0.00297 97 4XX 0.00002 0.00001 -0.00030 -0.00002 -0.00010 98 4YY 0.00000 0.00004 -0.00028 -0.00003 -0.00031 99 4ZZ 0.00009 0.00003 -0.00031 -0.00005 -0.00018 100 4XY 0.00000 0.00002 -0.00021 -0.00002 0.00003 101 4XZ 0.00004 0.00001 0.00001 -0.00001 0.00016 102 4YZ 0.00001 0.00002 0.00010 -0.00001 0.00004 103 13 C 1S 0.00000 0.00005 -0.00022 0.00186 0.00028 104 2S -0.00001 0.00030 0.00015 -0.00046 0.00116 105 2PX -0.00004 0.00004 0.00007 0.00015 -0.00003 106 2PY -0.00009 -0.00003 0.00014 0.00001 0.00012 107 2PZ 0.00000 0.00006 0.00002 -0.00011 0.00011 108 3S 0.00188 -0.00314 -0.00629 0.00928 -0.00801 109 3PX -0.00028 0.00108 0.00193 -0.00368 -0.00067 110 3PY -0.00080 0.00136 0.00213 -0.00189 0.00133 111 3PZ 0.00049 -0.00140 -0.00172 0.00292 -0.00286 112 4XX 0.00001 0.00002 0.00005 -0.00029 0.00009 113 4YY 0.00004 0.00000 0.00004 -0.00028 0.00028 114 4ZZ 0.00003 0.00009 0.00003 -0.00031 0.00016 115 4XY -0.00002 0.00000 -0.00004 0.00021 0.00003 116 4XZ 0.00001 0.00004 -0.00001 0.00001 -0.00014 117 4YZ -0.00002 -0.00001 0.00003 -0.00010 0.00004 118 14 C 1S 0.00003 -0.00005 -0.12689 0.98490 -0.00002 119 2S 0.00011 0.00025 -0.00667 0.04902 -0.00002 120 2PX -0.00001 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0.02526 171 3PZ 0.23267 172 4XX -0.01072 173 4YY 0.01155 174 4ZZ -0.01912 175 4XY 0.03262 176 4XZ 0.00525 177 4YZ 0.02438 178 18 H 1S 0.52875 179 2S 0.30781 180 19 H 1S 0.52875 181 2S 0.30784 182 20 H 1S 0.52735 183 2S 0.31090 184 21 H 1S 0.52735 185 2S 0.31091 186 22 O 1S 1.99244 187 2S 0.90615 188 2PX 1.03024 189 2PY 0.91902 190 2PZ 0.90974 191 3S 1.06530 192 3PX 0.64650 193 3PY 0.44310 194 3PZ 0.58705 195 4XX -0.01417 196 4YY -0.00029 197 4ZZ -0.01180 198 4XY 0.00789 199 4XZ 0.00024 200 4YZ 0.00904 201 23 O 1S 1.99244 202 2S 0.90616 203 2PX 1.03027 204 2PY 0.91905 205 2PZ 0.90968 206 3S 1.06527 207 3PX 0.64648 208 3PY 0.44309 209 3PZ 0.58700 210 4XX -0.01417 211 4YY -0.00029 212 4ZZ -0.01180 213 4XY 0.00789 214 4XZ 0.00024 215 4YZ 0.00904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.114630 0.361664 0.350743 0.367024 -0.040166 -0.070110 2 H 0.361664 0.553953 -0.029060 -0.033240 -0.001122 0.005193 3 H 0.350743 -0.029060 0.553070 -0.029787 -0.000452 -0.001892 4 C 0.367024 -0.033240 -0.029787 5.067848 0.363920 0.518874 5 H -0.040166 -0.001122 -0.000452 0.363920 0.550689 -0.038377 6 C -0.070110 0.005193 -0.001892 0.518874 -0.038377 4.897104 7 H 0.006419 -0.000117 -0.000174 -0.049553 -0.003476 0.369995 8 C 0.367093 -0.033238 -0.029797 -0.073502 0.005258 -0.050047 9 H -0.040171 -0.001123 -0.000451 0.005257 -0.000128 0.006762 10 C -0.070109 0.005192 -0.001893 -0.050039 0.006761 0.535060 11 H 0.006420 -0.000117 -0.000174 0.006211 -0.000107 -0.047588 12 C -0.012789 -0.004809 0.003384 0.101588 -0.018523 -0.007444 13 C -0.012777 -0.004824 0.003383 -0.031693 0.001427 -0.024534 14 C -0.005229 -0.000030 0.000066 0.000199 0.000023 0.000432 15 C -0.003419 0.008218 -0.000002 -0.000599 -0.000073 -0.000022 16 C -0.003411 0.008223 -0.000002 -0.000201 0.000272 0.000026 17 C -0.005241 -0.000038 0.000066 -0.002402 0.000717 0.000375 18 H 0.001326 0.000173 -0.000034 -0.010244 0.000403 -0.003082 19 H 0.001320 0.000173 -0.000034 0.000960 -0.000060 -0.000266 20 H 0.000007 0.000023 -0.000001 0.000003 0.000001 0.000001 21 H 0.000007 0.000023 -0.000001 -0.000003 -0.000011 0.000000 22 O -0.000166 -0.000122 -0.000012 0.000015 0.000000 -0.000001 23 O -0.000165 -0.000122 -0.000012 -0.004486 0.005278 0.000082 7 8 9 10 11 12 1 C 0.006419 0.367093 -0.040171 -0.070109 0.006420 -0.012789 2 H -0.000117 -0.033238 -0.001123 0.005192 -0.000117 -0.004809 3 H -0.000174 -0.029797 -0.000451 -0.001893 -0.000174 0.003384 4 C -0.049553 -0.073502 0.005257 -0.050039 0.006211 0.101588 5 H -0.003476 0.005258 -0.000128 0.006761 -0.000107 -0.018523 6 C 0.369995 -0.050047 0.006762 0.535060 -0.047588 -0.007444 7 H 0.576115 0.006211 -0.000107 -0.047579 -0.003258 -0.000248 8 C 0.006211 5.067631 0.363921 0.518955 -0.049556 -0.031654 9 H -0.000107 0.363921 0.550638 -0.038375 -0.003477 0.001422 10 C -0.047579 0.518955 -0.038375 4.896910 0.369994 -0.024504 11 H -0.003258 -0.049556 -0.003477 0.369994 0.576127 -0.000169 12 C -0.000248 -0.031654 0.001422 -0.024504 -0.000169 5.422945 13 C -0.000170 0.101489 -0.018504 -0.007372 -0.000246 0.302450 14 C 0.000006 -0.002383 0.000717 0.000370 -0.000049 -0.006545 15 C 0.000000 -0.000201 0.000272 0.000026 0.000002 -0.001124 16 C 0.000002 -0.000599 -0.000073 -0.000022 0.000000 -0.109470 17 C -0.000049 0.000201 0.000023 0.000432 0.000006 0.350709 18 H 0.001011 0.000961 -0.000060 -0.000268 -0.000030 0.351099 19 H -0.000030 -0.010208 0.000404 -0.003063 0.001010 -0.030737 20 H 0.000000 -0.000003 -0.000011 0.000000 0.000000 -0.000716 21 H 0.000000 0.000003 0.000001 0.000001 0.000000 0.006813 22 O 0.000000 -0.004494 0.005285 0.000082 0.000001 0.005184 23 O 0.000001 0.000014 0.000000 -0.000001 0.000000 -0.073621 13 14 15 16 17 18 1 C -0.012777 -0.005229 -0.003419 -0.003411 -0.005241 0.001326 2 H -0.004824 -0.000030 0.008218 0.008223 -0.000038 0.000173 3 H 0.003383 0.000066 -0.000002 -0.000002 0.000066 -0.000034 4 C -0.031693 0.000199 -0.000599 -0.000201 -0.002402 -0.010244 5 H 0.001427 0.000023 -0.000073 0.000272 0.000717 0.000403 6 C -0.024534 0.000432 -0.000022 0.000026 0.000375 -0.003082 7 H -0.000170 0.000006 0.000000 0.000002 -0.000049 0.001011 8 C 0.101489 -0.002383 -0.000201 -0.000599 0.000201 0.000961 9 H -0.018504 0.000717 0.000272 -0.000073 0.000023 -0.000060 10 C -0.007372 0.000370 0.000026 -0.000022 0.000432 -0.000268 11 H -0.000246 -0.000049 0.000002 0.000000 0.000006 -0.000030 12 C 0.302450 -0.006545 -0.001124 -0.109470 0.350709 0.351099 13 C 5.422825 0.350870 -0.109483 -0.001122 -0.006554 -0.030728 14 C 0.350870 4.407514 0.372474 -0.015923 -0.018480 0.002510 15 C -0.109483 0.372474 5.250260 0.415650 -0.015915 -0.000556 16 C -0.001122 -0.015923 0.415650 5.250224 0.372505 0.006360 17 C -0.006554 -0.018480 -0.015915 0.372505 4.407652 -0.031513 18 H -0.030728 0.002510 -0.000556 0.006360 -0.031513 0.553834 19 H 0.351079 -0.031506 0.006362 -0.000556 0.002512 -0.006311 20 H 0.006815 -0.031652 0.342260 -0.034541 0.003348 0.000016 21 H -0.000716 0.003347 -0.034532 0.342267 -0.031657 -0.000154 22 O -0.073632 0.509339 -0.066269 0.005988 -0.000067 -0.000054 23 O 0.005181 -0.000066 0.005985 -0.066258 0.509354 0.001906 19 20 21 22 23 1 C 0.001320 0.000007 0.000007 -0.000166 -0.000165 2 H 0.000173 0.000023 0.000023 -0.000122 -0.000122 3 H -0.000034 -0.000001 -0.000001 -0.000012 -0.000012 4 C 0.000960 0.000003 -0.000003 0.000015 -0.004486 5 H -0.000060 0.000001 -0.000011 0.000000 0.005278 6 C -0.000266 0.000001 0.000000 -0.000001 0.000082 7 H -0.000030 0.000000 0.000000 0.000000 0.000001 8 C -0.010208 -0.000003 0.000003 -0.004494 0.000014 9 H 0.000404 -0.000011 0.000001 0.005285 0.000000 10 C -0.003063 0.000000 0.000001 0.000082 -0.000001 11 H 0.001010 0.000000 0.000000 0.000001 0.000000 12 C -0.030737 -0.000716 0.006813 0.005184 -0.073621 13 C 0.351079 0.006815 -0.000716 -0.073632 0.005181 14 C -0.031506 -0.031652 0.003347 0.509339 -0.000066 15 C 0.006362 0.342260 -0.034532 -0.066269 0.005985 16 C -0.000556 -0.034541 0.342267 0.005988 -0.066258 17 C 0.002512 0.003348 -0.031657 -0.000067 0.509354 18 H -0.006311 0.000016 -0.000154 -0.000054 0.001906 19 H 0.553830 -0.000154 0.000016 0.001902 -0.000054 20 H -0.000154 0.557689 -0.006695 0.001933 -0.000069 21 H 0.000016 -0.006695 0.557685 -0.000069 0.001932 22 O 0.001902 0.001933 -0.000069 8.105607 0.000000 23 O -0.000054 -0.000069 0.001932 0.000000 8.105480 Mulliken charges: 1 1 C -0.312898 2 H 0.165123 3 H 0.183067 4 C -0.146148 5 H 0.167748 6 C -0.090541 7 H 0.145002 8 C -0.146057 9 H 0.167778 10 C -0.090558 11 H 0.145001 12 C -0.223241 13 C -0.223165 14 C 0.463998 15 C -0.169312 16 C -0.169338 17 C 0.464018 18 H 0.163434 19 H 0.163410 20 H 0.161746 21 H 0.161744 22 O -0.490450 23 O -0.490360 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035291 4 C 0.021600 6 C 0.054461 8 C 0.021721 10 C 0.054443 12 C -0.059806 13 C -0.059755 14 C 0.463998 15 C -0.007566 16 C -0.007594 17 C 0.464018 22 O -0.490450 23 O -0.490360 APT charges: 1 1 C -0.849618 2 H 0.254142 3 H 0.587445 4 C -0.645934 5 H 0.473531 6 C -0.406352 7 H 0.652947 8 C -0.645622 9 H 0.473421 10 C -0.406232 11 H 0.653004 12 C -0.523660 13 C -0.523504 14 C -0.432576 15 C -0.519607 16 C -0.519578 17 C -0.432648 18 H 0.493850 19 H 0.493760 20 H 0.658628 21 H 0.658659 22 O 0.252875 23 O 0.253070 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008032 4 C -0.172403 6 C 0.246595 8 C -0.172201 10 C 0.246772 12 C -0.029810 13 C -0.029744 14 C -0.432576 15 C 0.139021 16 C 0.139081 17 C -0.432648 22 O 0.252875 23 O 0.253070 Electronic spatial extent (au): = 1992.7000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5126 Y= -0.0015 Z= 1.1680 Tot= 2.7708 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9392 YY= -90.6804 ZZ= -70.3767 XY= -0.0055 XZ= -4.5419 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7262 YY= -14.0150 ZZ= 6.2887 XY= -0.0055 XZ= -4.5419 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.2212 YYY= -0.0259 ZZZ= -1.8732 XYY= 30.8482 XXY= 0.0233 XXZ= 0.2194 XZZ= -0.3772 YZZ= -0.0028 YYZ= 8.5264 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1302.1034 YYYY= -1091.9873 ZZZZ= -303.5994 XXXY= -0.0122 XXXZ= -54.5233 YYYX= -0.0215 YYYZ= 0.0203 ZZZX= 2.3891 ZZZY= -0.0004 XXYY= -393.2960 XXZZ= -261.7758 YYZZ= -198.6391 XXYZ= 0.0022 YYXZ= -16.8199 ZZXY= 0.0014 N-N= 7.677481073719D+02 E-N=-2.874223068756D+03 KE= 5.702279329896D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.137296 29.026283 2 O -19.137254 29.026357 3 O -10.278221 15.886868 4 O -10.278188 15.886326 5 O -10.223333 15.889081 6 O -10.223321 15.885958 7 O -10.216905 15.873180 8 O -10.216085 15.886654 9 O -10.208732 15.884033 10 O -10.207910 15.880691 11 O -10.207415 15.891899 12 O -10.206388 15.875978 13 O -10.205843 15.886337 14 O -1.035166 2.601223 15 O -1.033128 2.647595 16 O -0.887590 1.404993 17 O -0.835767 1.606018 18 O -0.768708 1.597060 19 O -0.728237 1.500171 20 O -0.724976 1.554050 21 O -0.687756 1.854238 22 O -0.623647 1.423565 23 O -0.587653 1.452025 24 O -0.574192 1.442669 25 O -0.548236 1.327527 26 O -0.535998 0.979918 27 O -0.491686 1.477148 28 O -0.486432 1.478649 29 O -0.474164 1.148177 30 O -0.469297 1.615413 31 O -0.441853 1.216643 32 O -0.419100 2.110094 33 O -0.409230 1.378136 34 O -0.405345 1.372104 35 O -0.399595 1.735456 36 O -0.394884 1.484601 37 O -0.389704 1.504264 38 O -0.388664 1.570299 39 O -0.381080 1.516305 40 O -0.372784 1.402020 41 O -0.334515 1.093116 42 O -0.287439 1.550997 43 O -0.256138 1.732452 44 O -0.255723 2.379834 45 O -0.250014 1.351537 46 O -0.243500 1.826027 47 V -0.099711 1.793842 48 V -0.036617 1.471990 49 V -0.012914 1.442689 50 V 0.035471 1.906836 51 V 0.067709 1.582041 52 V 0.095423 0.963097 53 V 0.105018 0.997913 54 V 0.128323 1.010535 55 V 0.132502 1.016908 56 V 0.135496 1.664084 57 V 0.151900 1.114272 58 V 0.156137 1.254089 59 V 0.159835 1.248710 60 V 0.170161 1.056648 61 V 0.170965 1.244859 62 V 0.187401 1.898294 63 V 0.192459 1.430534 64 V 0.211261 1.414205 65 V 0.220108 1.582927 66 V 0.253555 1.672534 67 V 0.282275 1.407943 68 V 0.294616 1.810074 69 V 0.299853 1.832040 70 V 0.322642 1.552811 71 V 0.342733 2.133372 72 V 0.364082 1.966342 73 V 0.398534 2.421488 74 V 0.458368 2.346204 75 V 0.466853 1.679876 76 V 0.479563 2.194615 77 V 0.495944 1.896083 78 V 0.520181 2.101561 79 V 0.521206 1.901667 80 V 0.530364 2.094109 81 V 0.536403 1.927623 82 V 0.554710 1.978442 83 V 0.572754 2.172069 84 V 0.578481 2.558679 85 V 0.586612 1.996082 86 V 0.592982 2.130798 87 V 0.611129 2.309829 88 V 0.624709 2.211515 89 V 0.639171 2.297350 90 V 0.652245 2.832628 91 V 0.655168 2.968198 92 V 0.676565 2.509118 93 V 0.679965 2.623859 94 V 0.685299 2.518981 95 V 0.722045 2.427673 96 V 0.739924 2.370332 97 V 0.739993 2.377836 98 V 0.788747 2.933459 99 V 0.797192 2.486160 100 V 0.803669 2.447846 101 V 0.820057 2.615991 102 V 0.825104 2.495216 103 V 0.825165 2.546252 104 V 0.827457 2.773579 105 V 0.834698 2.882583 106 V 0.848316 2.728692 107 V 0.861494 2.535210 108 V 0.882286 2.563121 109 V 0.884357 2.592624 110 V 0.893639 2.608061 111 V 0.910117 2.482373 112 V 0.914044 2.471233 113 V 0.932515 2.570437 114 V 0.948628 2.495313 115 V 0.986207 2.573212 116 V 1.014821 2.353893 117 V 1.025590 2.597449 118 V 1.038197 2.572686 119 V 1.046593 3.228078 120 V 1.059016 2.914889 121 V 1.061432 2.934094 122 V 1.095126 2.508746 123 V 1.116026 3.077520 124 V 1.149565 2.335379 125 V 1.169378 2.298534 126 V 1.209962 2.314792 127 V 1.221929 2.484779 128 V 1.224962 2.405165 129 V 1.230885 2.510042 130 V 1.272901 2.492794 131 V 1.321965 2.706659 132 V 1.325625 2.503293 133 V 1.392202 2.657372 134 V 1.402938 2.565443 135 V 1.409346 2.586864 136 V 1.435296 2.641538 137 V 1.446824 2.641568 138 V 1.461247 2.679677 139 V 1.471003 2.797000 140 V 1.514662 2.728227 141 V 1.522957 2.696918 142 V 1.585060 2.882306 143 V 1.638074 2.894129 144 V 1.645304 2.886904 145 V 1.663217 2.914681 146 V 1.702223 3.200634 147 V 1.770199 2.851937 148 V 1.772128 3.006239 149 V 1.798623 3.078626 150 V 1.827403 3.072525 151 V 1.838724 3.120936 152 V 1.846285 3.178265 153 V 1.877005 3.219424 154 V 1.891847 3.161534 155 V 1.896205 3.463886 156 V 1.898225 3.346613 157 V 1.909793 3.053233 158 V 1.932058 3.226979 159 V 1.957175 3.348485 160 V 1.983147 3.380550 161 V 1.989869 3.805687 162 V 2.033872 3.418755 163 V 2.051003 3.428609 164 V 2.061231 3.637488 165 V 2.070318 3.367668 166 V 2.075384 3.495762 167 V 2.091065 3.489420 168 V 2.116365 3.560837 169 V 2.130791 3.543478 170 V 2.181037 3.668092 171 V 2.188773 3.548614 172 V 2.227904 3.576123 173 V 2.256210 3.605229 174 V 2.256931 3.609142 175 V 2.284294 3.584916 176 V 2.306891 3.768468 177 V 2.324369 3.768748 178 V 2.375958 3.725321 179 V 2.376422 3.779149 180 V 2.404844 3.753862 181 V 2.451791 4.031906 182 V 2.453239 3.832607 183 V 2.524685 4.156995 184 V 2.573241 4.037946 185 V 2.583687 3.992983 186 V 2.593898 3.883401 187 V 2.614576 4.266009 188 V 2.623838 4.570793 189 V 2.638721 4.093448 190 V 2.661916 4.438604 191 V 2.664781 4.205603 192 V 2.690668 4.193794 193 V 2.713206 4.525390 194 V 2.763461 4.506686 195 V 2.844035 4.551040 196 V 2.921148 4.774366 197 V 2.951979 4.474867 198 V 2.964552 4.605750 199 V 2.975367 5.026746 200 V 3.023786 5.013090 201 V 3.183349 4.869160 202 V 3.251655 5.165202 203 V 4.031133 10.142840 204 V 4.037655 10.534948 205 V 4.103367 10.245915 206 V 4.168919 10.229800 207 V 4.221597 10.336104 208 V 4.319199 10.336545 209 V 4.359797 10.542642 210 V 4.363764 10.877946 211 V 4.461590 10.564422 212 V 4.521276 10.462622 213 V 4.638560 10.771154 214 V 4.641963 11.163880 215 V 4.910185 11.636959 Total kinetic energy from orbitals= 5.702279329896D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 235.712 -0.032 304.690 -0.959 -0.001 133.622 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000383344 0.000000367 0.000024629 2 1 0.000504603 0.000001622 0.000150176 3 1 -0.000224337 -0.000002082 0.000601594 4 6 0.000347534 -0.000146319 -0.000590071 5 1 0.000044532 0.000407354 0.000150608 6 6 0.000131299 0.000147814 0.000291959 7 1 -0.000311568 0.000311725 -0.000355382 8 6 0.000366231 0.000150935 -0.000605329 9 1 0.000028384 -0.000403864 0.000159186 10 6 0.000126927 -0.000151396 0.000295924 11 1 -0.000310212 -0.000311842 -0.000358635 12 6 0.000017560 0.000229416 0.000407234 13 6 -0.000021773 -0.000237817 0.000436069 14 6 -0.000005999 0.000010449 0.000021337 15 6 -0.000231474 -0.000133439 -0.000154756 16 6 -0.000232397 0.000130313 -0.000154714 17 6 -0.000008768 -0.000008552 0.000017493 18 1 -0.000176776 0.000140570 -0.000304855 19 1 -0.000160511 -0.000133524 -0.000317819 20 1 0.000239184 -0.000212891 0.000156468 21 1 0.000238804 0.000212547 0.000156512 22 8 0.000015767 -0.000071764 -0.000015398 23 8 0.000006335 0.000070377 -0.000012231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605329 RMS 0.000250635 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000613736 RMS 0.000145428 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02504 0.00305 0.00425 0.00558 0.00847 Eigenvalues --- 0.01202 0.01276 0.01428 0.01520 0.01727 Eigenvalues --- 0.01949 0.02131 0.02205 0.02654 0.02796 Eigenvalues --- 0.02948 0.03353 0.03603 0.03701 0.04170 Eigenvalues --- 0.04239 0.04689 0.04956 0.05053 0.05365 Eigenvalues --- 0.06567 0.06657 0.07124 0.08152 0.08693 Eigenvalues --- 0.10256 0.10430 0.10989 0.11827 0.14507 Eigenvalues --- 0.15484 0.15759 0.17611 0.20481 0.21829 Eigenvalues --- 0.22865 0.24843 0.26132 0.28567 0.30507 Eigenvalues --- 0.30662 0.31484 0.32756 0.33617 0.35704 Eigenvalues --- 0.36275 0.36342 0.36655 0.36734 0.36787 Eigenvalues --- 0.36935 0.36967 0.37125 0.39299 0.43907 Eigenvalues --- 0.55919 0.80976 0.81144 Eigenvectors required to have negative eigenvalues: R7 R12 D60 D58 D17 1 -0.57822 -0.57760 -0.14317 0.14307 -0.14246 D8 D67 D73 R14 D5 1 0.14245 0.11117 -0.11103 0.11007 0.10454 RFO step: Lambda0=5.280339300D-06 Lambda=-1.10284441D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119687 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05752 0.00053 0.00000 0.00155 0.00155 2.05907 R2 2.08187 0.00061 0.00000 0.00168 0.00168 2.08355 R3 2.85031 0.00043 0.00000 0.00122 0.00122 2.85153 R4 2.85021 0.00043 0.00000 0.00132 0.00132 2.85153 R5 2.04841 0.00043 0.00000 0.00114 0.00114 2.04954 R6 2.65791 0.00017 0.00000 -0.00108 -0.00108 2.65684 R7 4.19825 -0.00020 0.00000 0.00871 0.00871 4.20695 R8 2.04868 0.00056 0.00000 0.00153 0.00153 2.05021 R9 2.64195 0.00046 0.00000 0.00225 0.00225 2.64420 R10 2.04840 0.00043 0.00000 0.00115 0.00115 2.04955 R11 2.65781 0.00017 0.00000 -0.00097 -0.00097 2.65684 R12 4.20019 -0.00020 0.00000 0.00672 0.00672 4.20691 R13 2.04867 0.00057 0.00000 0.00154 0.00154 2.05021 R14 2.66773 0.00038 0.00000 -0.00072 -0.00072 2.66701 R15 2.80156 0.00002 0.00000 -0.00031 -0.00031 2.80125 R16 2.04724 0.00038 0.00000 0.00094 0.00094 2.04818 R17 2.80134 0.00003 0.00000 -0.00009 -0.00009 2.80125 R18 2.04722 0.00037 0.00000 0.00096 0.00096 2.04818 R19 2.81731 0.00002 0.00000 0.00008 0.00008 2.81739 R20 2.32028 0.00007 0.00000 0.00007 0.00007 2.32035 R21 2.53898 0.00038 0.00000 0.00059 0.00059 2.53957 R22 2.05352 0.00035 0.00000 0.00097 0.00097 2.05449 R23 2.81727 0.00002 0.00000 0.00012 0.00012 2.81739 R24 2.05352 0.00035 0.00000 0.00097 0.00097 2.05449 R25 2.32024 0.00007 0.00000 0.00011 0.00011 2.32035 A1 1.87795 -0.00007 0.00000 -0.00102 -0.00102 1.87693 A2 2.03229 -0.00002 0.00000 -0.00098 -0.00098 2.03131 A3 2.03225 -0.00002 0.00000 -0.00094 -0.00094 2.03131 A4 1.88372 0.00010 0.00000 0.00177 0.00177 1.88549 A5 1.88383 0.00010 0.00000 0.00166 0.00166 1.88549 A6 1.74409 -0.00008 0.00000 -0.00002 -0.00002 1.74407 A7 2.15878 -0.00003 0.00000 -0.00020 -0.00020 2.15857 A8 1.85714 0.00002 0.00000 0.00048 0.00048 1.85762 A9 1.59683 0.00005 0.00000 -0.00065 -0.00065 1.59618 A10 2.17461 -0.00001 0.00000 0.00057 0.00056 2.17517 A11 1.78889 0.00001 0.00000 -0.00037 -0.00037 1.78852 A12 1.70911 -0.00001 0.00000 -0.00088 -0.00088 1.70823 A13 2.18409 0.00002 0.00000 0.00037 0.00037 2.18447 A14 1.90082 -0.00001 0.00000 0.00007 0.00007 1.90088 A15 2.19003 -0.00002 0.00000 -0.00057 -0.00057 2.18946 A16 2.15893 -0.00003 0.00000 -0.00036 -0.00036 2.15857 A17 1.85724 0.00002 0.00000 0.00038 0.00038 1.85762 A18 1.59638 0.00005 0.00000 -0.00019 -0.00019 1.59619 A19 2.17487 -0.00001 0.00000 0.00031 0.00031 2.17517 A20 1.78856 0.00002 0.00000 -0.00004 -0.00004 1.78852 A21 1.70875 -0.00001 0.00000 -0.00051 -0.00051 1.70823 A22 1.90082 -0.00001 0.00000 0.00006 0.00006 1.90088 A23 2.19004 -0.00001 0.00000 -0.00057 -0.00057 2.18946 A24 2.18411 0.00002 0.00000 0.00036 0.00036 2.18447 A25 1.77444 0.00003 0.00000 -0.00027 -0.00027 1.77418 A26 1.72793 -0.00002 0.00000 -0.00106 -0.00106 1.72687 A27 1.63192 0.00000 0.00000 -0.00214 -0.00213 1.62979 A28 2.10401 0.00001 0.00000 0.00047 0.00046 2.10447 A29 2.09598 -0.00003 0.00000 0.00004 0.00003 2.09602 A30 1.97915 0.00001 0.00000 0.00113 0.00113 1.98028 A31 1.77404 0.00003 0.00000 0.00015 0.00015 1.77419 A32 1.72757 -0.00001 0.00000 -0.00070 -0.00070 1.72687 A33 1.63136 0.00000 0.00000 -0.00157 -0.00157 1.62979 A34 2.10424 0.00001 0.00000 0.00023 0.00023 2.10447 A35 2.09617 -0.00003 0.00000 -0.00016 -0.00016 2.09601 A36 1.97936 0.00002 0.00000 0.00092 0.00092 1.98027 A37 2.04613 -0.00002 0.00000 -0.00023 -0.00023 2.04589 A38 2.13934 0.00001 0.00000 0.00012 0.00012 2.13945 A39 2.09760 0.00001 0.00000 0.00011 0.00011 2.09771 A40 2.12752 0.00001 0.00000 0.00000 0.00000 2.12751 A41 2.01740 -0.00003 0.00000 -0.00018 -0.00018 2.01722 A42 2.13783 0.00002 0.00000 0.00018 0.00018 2.13800 A43 2.12749 0.00001 0.00000 0.00003 0.00003 2.12751 A44 2.13784 0.00002 0.00000 0.00016 0.00016 2.13800 A45 2.01741 -0.00003 0.00000 -0.00019 -0.00019 2.01722 A46 2.04617 -0.00002 0.00000 -0.00028 -0.00028 2.04589 A47 2.13927 0.00000 0.00000 0.00018 0.00018 2.13946 A48 2.09762 0.00001 0.00000 0.00009 0.00009 2.09771 D1 -0.86662 -0.00005 0.00000 -0.00125 -0.00125 -0.86787 D2 2.70817 0.00000 0.00000 -0.00328 -0.00328 2.70489 D3 0.98535 -0.00001 0.00000 -0.00220 -0.00220 0.98315 D4 1.24612 -0.00007 0.00000 -0.00187 -0.00187 1.24425 D5 -1.46227 -0.00002 0.00000 -0.00390 -0.00391 -1.46617 D6 3.09809 -0.00003 0.00000 -0.00282 -0.00282 3.09527 D7 -3.07082 0.00004 0.00000 0.00052 0.00052 -3.07030 D8 0.50397 0.00009 0.00000 -0.00151 -0.00151 0.50246 D9 -1.21885 0.00008 0.00000 -0.00043 -0.00043 -1.21928 D10 0.86549 0.00005 0.00000 0.00240 0.00240 0.86789 D11 -2.70812 0.00000 0.00000 0.00323 0.00323 -2.70489 D12 -0.98580 0.00001 0.00000 0.00266 0.00266 -0.98314 D13 -1.24732 0.00007 0.00000 0.00308 0.00308 -1.24424 D14 1.46227 0.00002 0.00000 0.00391 0.00391 1.46617 D15 -3.09861 0.00003 0.00000 0.00334 0.00334 -3.09526 D16 3.06971 -0.00004 0.00000 0.00060 0.00060 3.07031 D17 -0.50389 -0.00009 0.00000 0.00143 0.00143 -0.50246 D18 1.21842 -0.00008 0.00000 0.00086 0.00086 1.21928 D19 2.93857 -0.00003 0.00000 0.00211 0.00211 2.94069 D20 -0.33467 -0.00007 0.00000 0.00105 0.00105 -0.33362 D21 0.23518 0.00003 0.00000 0.00030 0.00030 0.23548 D22 -3.03806 -0.00002 0.00000 -0.00077 -0.00077 -3.03883 D23 -1.70538 0.00002 0.00000 0.00123 0.00123 -1.70414 D24 1.30457 -0.00002 0.00000 0.00016 0.00016 1.30473 D25 0.66437 0.00001 0.00000 0.00010 0.00010 0.66447 D26 -1.49867 0.00000 0.00000 0.00007 0.00007 -1.49860 D27 2.78853 -0.00001 0.00000 -0.00051 -0.00051 2.78801 D28 2.84667 0.00000 0.00000 -0.00036 -0.00036 2.84631 D29 0.68364 -0.00001 0.00000 -0.00040 -0.00040 0.68324 D30 -1.31235 -0.00003 0.00000 -0.00098 -0.00098 -1.31333 D31 -1.19950 -0.00001 0.00000 -0.00022 -0.00022 -1.19972 D32 2.92065 -0.00002 0.00000 -0.00026 -0.00026 2.92039 D33 0.92466 -0.00003 0.00000 -0.00084 -0.00084 0.92382 D34 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D35 -3.00941 0.00004 0.00000 0.00101 0.00100 -3.00840 D36 3.00956 -0.00004 0.00000 -0.00116 -0.00116 3.00840 D37 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D38 0.33440 0.00007 0.00000 -0.00078 -0.00078 0.33362 D39 -2.93864 0.00003 0.00000 -0.00205 -0.00205 -2.94069 D40 3.03897 0.00001 0.00000 -0.00015 -0.00015 3.03882 D41 -0.23407 -0.00003 0.00000 -0.00142 -0.00142 -0.23549 D42 -1.30426 0.00002 0.00000 -0.00048 -0.00048 -1.30474 D43 1.70588 -0.00002 0.00000 -0.00175 -0.00175 1.70413 D44 -0.66421 -0.00002 0.00000 -0.00027 -0.00027 -0.66448 D45 1.49882 -0.00001 0.00000 -0.00022 -0.00022 1.49860 D46 -2.78832 0.00001 0.00000 0.00030 0.00030 -2.78802 D47 -2.84648 0.00000 0.00000 0.00017 0.00017 -2.84631 D48 -0.68346 0.00001 0.00000 0.00022 0.00022 -0.68324 D49 1.31258 0.00003 0.00000 0.00074 0.00074 1.31333 D50 1.19966 0.00001 0.00000 0.00005 0.00005 1.19972 D51 -2.92050 0.00002 0.00000 0.00010 0.00010 -2.92040 D52 -0.92445 0.00004 0.00000 0.00063 0.00063 -0.92383 D53 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D54 -1.88276 -0.00001 0.00000 0.00076 0.00076 -1.88200 D55 1.76279 0.00001 0.00000 -0.00175 -0.00175 1.76105 D56 1.88321 0.00000 0.00000 -0.00121 -0.00121 1.88200 D57 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D58 -2.63709 0.00001 0.00000 -0.00305 -0.00305 -2.64014 D59 -1.76384 0.00000 0.00000 0.00281 0.00281 -1.76103 D60 2.63667 -0.00001 0.00000 0.00348 0.00347 2.64015 D61 -0.00096 0.00001 0.00000 0.00097 0.00097 0.00001 D62 1.79856 0.00002 0.00000 0.00058 0.00058 1.79914 D63 -1.35945 0.00001 0.00000 -0.00008 -0.00008 -1.35953 D64 -0.10991 0.00000 0.00000 0.00146 0.00146 -0.10846 D65 3.01527 -0.00001 0.00000 0.00079 0.00079 3.01606 D66 -2.77746 0.00001 0.00000 -0.00203 -0.00203 -2.77949 D67 0.34772 0.00000 0.00000 -0.00269 -0.00269 0.34502 D68 -1.79871 -0.00002 0.00000 -0.00043 -0.00043 -1.79915 D69 1.35925 -0.00001 0.00000 0.00027 0.00027 1.35952 D70 0.10910 0.00001 0.00000 -0.00064 -0.00064 0.10846 D71 -3.01612 0.00002 0.00000 0.00006 0.00006 -3.01606 D72 2.77805 -0.00002 0.00000 0.00143 0.00143 2.77948 D73 -0.34717 -0.00001 0.00000 0.00213 0.00213 -0.34504 D74 -0.11093 0.00000 0.00000 0.00094 0.00094 -0.10999 D75 3.06186 0.00001 0.00000 0.00121 0.00121 3.06307 D76 3.01470 -0.00002 0.00000 0.00026 0.00026 3.01496 D77 -0.09569 0.00000 0.00000 0.00052 0.00052 -0.09517 D78 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D79 -3.10820 0.00002 0.00000 0.00026 0.00026 -3.10794 D80 3.10820 -0.00002 0.00000 -0.00027 -0.00027 3.10793 D81 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D82 0.11122 0.00000 0.00000 -0.00123 -0.00123 0.10999 D83 -3.01437 0.00002 0.00000 -0.00058 -0.00058 -3.01496 D84 -3.06162 -0.00001 0.00000 -0.00145 -0.00145 -3.06307 D85 0.09597 0.00000 0.00000 -0.00080 -0.00080 0.09517 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.007656 0.001800 NO RMS Displacement 0.001197 0.001200 YES Predicted change in Energy=-2.873495D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393750 1.728062 0.001054 2 1 0 -1.368502 1.727789 0.370010 3 1 0 -3.062390 1.728211 0.877737 4 6 0 -2.786801 2.883508 -0.886319 5 1 0 -2.605211 3.923029 -0.635882 6 6 0 -3.850982 2.428104 -1.684306 7 1 0 -4.481231 3.057483 -2.303765 8 6 0 -2.787395 0.572861 -0.886377 9 1 0 -2.606350 -0.466766 -0.635984 10 6 0 -3.851344 1.028854 -1.684340 11 1 0 -4.481918 0.399830 -2.303829 12 6 0 -1.129223 2.433438 -2.302634 13 6 0 -1.129597 1.022118 -2.302658 14 6 0 -0.043487 0.267746 -1.632824 15 6 0 0.951848 1.055264 -0.850585 16 6 0 0.952201 2.399146 -0.850561 17 6 0 -0.042721 3.187216 -1.632773 18 1 0 -1.592424 2.977018 -3.117920 19 1 0 -1.593076 0.478812 -3.117968 20 1 0 1.691243 0.470941 -0.308518 21 1 0 1.691902 2.983062 -0.308473 22 8 0 0.064264 -0.952396 -1.718391 23 8 0 0.065674 4.407303 -1.718299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089615 0.000000 3 H 1.102566 1.768344 0.000000 4 C 1.508965 2.219374 2.126630 0.000000 5 H 2.295275 2.712996 2.705047 1.084572 0.000000 6 C 2.335385 3.297478 2.770522 1.405937 2.210416 7 H 3.381882 4.313495 3.728542 2.215968 2.655269 8 C 1.508966 2.219375 2.126630 2.310648 3.364457 9 H 2.295274 2.712999 2.705041 3.364457 4.389796 10 C 2.335385 3.297479 2.770521 2.282506 3.320898 11 H 3.381882 4.313496 3.728541 3.324367 4.326316 12 C 2.720949 2.774567 3.788038 2.226225 2.678710 13 C 2.720942 2.774563 3.788029 2.866551 3.656619 14 C 3.213380 2.810469 4.189229 3.863321 4.573557 15 C 3.517239 2.706690 4.421997 4.161880 4.574150 16 C 3.517242 2.706691 4.422002 3.770413 3.876014 17 C 3.213387 2.810474 4.189243 2.859966 2.846326 18 H 3.453985 3.711654 4.436844 2.532849 2.842743 19 H 3.453983 3.711653 4.436839 3.491103 4.364379 20 H 4.285249 3.376701 5.058157 5.119298 5.521195 21 H 4.285252 3.376704 5.058165 4.516923 4.410886 22 O 4.022832 3.687496 4.868418 4.851296 5.662834 23 O 4.022844 3.687505 4.868441 3.339275 2.922289 6 7 8 9 10 6 C 0.000000 7 H 1.084924 0.000000 8 C 2.282507 3.324367 0.000000 9 H 3.320898 4.326315 1.084573 0.000000 10 C 1.399250 2.212641 1.405938 2.210416 0.000000 11 H 2.212641 2.657653 2.215969 2.655269 1.084924 12 C 2.791116 3.409603 2.866543 3.656612 3.124914 13 C 3.124915 3.921245 2.226203 2.678689 2.791106 14 C 4.377992 5.284540 2.859949 2.846306 3.883518 15 C 5.064283 5.969837 3.770402 3.876003 4.875090 16 C 4.875093 5.662807 4.161872 4.574142 5.064280 17 C 3.883524 4.490817 3.863314 4.573551 4.377990 18 H 2.730868 3.002420 3.491090 4.364367 3.309564 19 H 3.309572 3.956503 2.532833 2.842725 2.730862 20 H 6.036517 6.983598 4.516914 4.410877 5.737981 21 H 5.737984 6.488012 5.119292 5.521191 6.036515 22 O 5.172823 6.089607 3.339254 2.922263 4.388451 23 O 4.388460 4.779030 4.851294 5.662832 5.172824 11 12 13 14 15 11 H 0.000000 12 C 3.921240 0.000000 13 C 3.409590 1.411320 0.000000 14 C 4.490809 2.513502 1.482359 0.000000 15 C 5.662802 2.887675 2.538114 1.490897 0.000000 16 C 5.969832 2.538113 2.887675 2.479153 1.343882 17 C 5.284535 1.482357 2.513502 2.919470 2.479153 18 H 3.956490 1.083848 2.168062 3.456136 3.912450 19 H 3.002411 2.168062 1.083848 2.156717 3.456872 20 H 6.488008 3.972773 3.498218 2.191886 1.087187 21 H 6.983594 3.498216 3.972773 3.484024 2.134940 22 O 4.779020 3.637254 2.380205 1.227875 2.360422 23 O 6.089604 2.380204 3.637255 4.141879 3.574129 16 17 18 19 20 16 C 0.000000 17 C 1.490898 0.000000 18 H 3.456873 2.156717 0.000000 19 H 3.912448 3.456133 2.498206 0.000000 20 H 2.134940 3.484025 4.995561 4.322016 0.000000 21 H 1.087187 2.191886 4.322017 4.995559 2.512121 22 O 3.574128 4.141878 4.488161 2.598836 2.580831 23 O 2.360422 1.227875 2.598836 4.488159 4.486079 21 22 23 21 H 0.000000 22 O 4.486079 0.000000 23 O 2.580831 5.359699 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.154596 0.000003 1.383922 2 1 0 0.129446 0.000002 1.753150 3 1 0 1.823468 0.000012 2.260428 4 6 0 1.547712 -1.155325 0.496424 5 1 0 1.366460 -2.194898 0.746891 6 6 0 2.611563 -0.699630 -0.301837 7 1 0 3.241812 -1.328833 -0.921473 8 6 0 1.547705 1.155323 0.496408 9 1 0 1.366455 2.194898 0.746868 10 6 0 2.611561 0.699621 -0.301845 11 1 0 3.241807 1.328820 -0.921489 12 6 0 -0.110358 -0.705661 -0.919443 13 6 0 -0.110352 0.705658 -0.919441 14 6 0 -1.196480 1.459736 -0.249306 15 6 0 -2.191403 0.671944 0.533182 16 6 0 -2.191406 -0.671938 0.533182 17 6 0 -1.196486 -1.459734 -0.249308 18 1 0 0.352769 -1.249106 -1.734862 19 1 0 0.352770 1.249100 -1.734865 20 1 0 -2.930807 1.256065 1.075456 21 1 0 -2.930811 -1.256056 1.075456 22 8 0 -1.304573 2.679851 -0.334823 23 8 0 -1.304586 -2.679848 -0.334827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239516 0.8867536 0.5915302 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.4995247006 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 2\mwc14-ex2-exo-ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000142 -0.000130 Ang= -0.02 deg. 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(RB3LYP) = -575.526534898 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0093 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 -0.000002809 -0.000000063 0.000000327 2 1 0.000000974 0.000000025 0.000000317 3 1 -0.000000443 -0.000000005 0.000001628 4 6 0.000002337 0.000000137 -0.000001466 5 1 -0.000000225 0.000000736 0.000000330 6 6 -0.000000107 0.000001759 -0.000000644 7 1 -0.000000616 0.000000808 -0.000001306 8 6 0.000001994 0.000000014 -0.000001231 9 1 -0.000000232 -0.000000721 0.000000230 10 6 0.000000030 -0.000001862 -0.000000403 11 1 -0.000000639 -0.000000781 -0.000001304 12 6 -0.000000923 0.000001198 0.000000680 13 6 -0.000000500 -0.000001328 0.000000516 14 6 0.000000766 -0.000000322 0.000000286 15 6 -0.000000442 -0.000000245 0.000000303 16 6 -0.000000445 0.000000289 0.000000276 17 6 0.000000843 0.000000402 0.000000386 18 1 0.000000098 0.000000256 -0.000000651 19 1 0.000000150 -0.000000208 -0.000000595 20 1 0.000000189 -0.000000295 0.000000817 21 1 0.000000197 0.000000279 0.000000823 22 8 -0.000000085 0.000000245 0.000000317 23 8 -0.000000110 -0.000000319 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002809 RMS 0.000000846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002541 RMS 0.000000447 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02493 0.00305 0.00426 0.00558 0.00847 Eigenvalues --- 0.01201 0.01276 0.01428 0.01520 0.01727 Eigenvalues --- 0.01949 0.02131 0.02205 0.02654 0.02795 Eigenvalues --- 0.02948 0.03353 0.03603 0.03701 0.04170 Eigenvalues --- 0.04239 0.04688 0.04956 0.05053 0.05365 Eigenvalues --- 0.06567 0.06657 0.07124 0.08152 0.08693 Eigenvalues --- 0.10256 0.10430 0.10989 0.11827 0.14507 Eigenvalues --- 0.15484 0.15759 0.17611 0.20481 0.21828 Eigenvalues --- 0.22865 0.24843 0.26132 0.28567 0.30507 Eigenvalues --- 0.30661 0.31484 0.32755 0.33617 0.35703 Eigenvalues --- 0.36275 0.36342 0.36655 0.36733 0.36786 Eigenvalues --- 0.36934 0.36967 0.37125 0.39299 0.43903 Eigenvalues --- 0.55919 0.80976 0.81144 Eigenvectors required to have negative eigenvalues: R12 R7 D58 D60 D17 1 -0.57802 -0.57797 0.14308 -0.14308 -0.14240 D8 D67 D73 R14 D5 1 0.14240 0.11112 -0.11112 0.10993 0.10452 RFO step: Lambda0=5.596885976D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05907 0.00000 0.00000 0.00000 0.00000 2.05908 R2 2.08355 0.00000 0.00000 0.00000 0.00000 2.08355 R3 2.85153 0.00000 0.00000 0.00000 0.00000 2.85153 R4 2.85153 0.00000 0.00000 0.00000 0.00000 2.85153 R5 2.04954 0.00000 0.00000 0.00000 0.00000 2.04955 R6 2.65684 0.00000 0.00000 0.00000 0.00000 2.65684 R7 4.20695 0.00000 0.00000 0.00001 0.00001 4.20696 R8 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R9 2.64420 0.00000 0.00000 0.00001 0.00001 2.64421 R10 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R11 2.65684 0.00000 0.00000 0.00000 0.00000 2.65684 R12 4.20691 0.00000 0.00000 0.00005 0.00005 4.20696 R13 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R14 2.66701 0.00000 0.00000 0.00000 0.00000 2.66701 R15 2.80125 0.00000 0.00000 0.00000 0.00000 2.80125 R16 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R17 2.80125 0.00000 0.00000 0.00000 0.00000 2.80125 R18 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R19 2.81739 0.00000 0.00000 0.00000 0.00000 2.81739 R20 2.32035 0.00000 0.00000 0.00000 0.00000 2.32035 R21 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R22 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R23 2.81739 0.00000 0.00000 0.00000 0.00000 2.81739 R24 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R25 2.32035 0.00000 0.00000 0.00000 0.00000 2.32035 A1 1.87693 0.00000 0.00000 -0.00001 -0.00001 1.87692 A2 2.03131 0.00000 0.00000 -0.00001 -0.00001 2.03130 A3 2.03131 0.00000 0.00000 -0.00001 -0.00001 2.03130 A4 1.88549 0.00000 0.00000 0.00001 0.00001 1.88550 A5 1.88549 0.00000 0.00000 0.00001 0.00001 1.88550 A6 1.74407 0.00000 0.00000 0.00000 0.00000 1.74407 A7 2.15857 0.00000 0.00000 0.00000 0.00000 2.15857 A8 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A9 1.59618 0.00000 0.00000 0.00001 0.00001 1.59618 A10 2.17517 0.00000 0.00000 0.00000 0.00000 2.17517 A11 1.78852 0.00000 0.00000 0.00000 0.00000 1.78853 A12 1.70823 0.00000 0.00000 0.00000 0.00000 1.70822 A13 2.18447 0.00000 0.00000 0.00000 0.00000 2.18447 A14 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A15 2.18946 0.00000 0.00000 0.00000 0.00000 2.18946 A16 2.15857 0.00000 0.00000 0.00000 0.00000 2.15857 A17 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A18 1.59619 0.00000 0.00000 0.00000 0.00000 1.59618 A19 2.17517 0.00000 0.00000 0.00000 0.00000 2.17517 A20 1.78852 0.00000 0.00000 0.00000 0.00000 1.78852 A21 1.70823 0.00000 0.00000 -0.00001 -0.00001 1.70822 A22 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A23 2.18946 0.00000 0.00000 0.00000 0.00000 2.18946 A24 2.18447 0.00000 0.00000 0.00000 0.00000 2.18447 A25 1.77418 0.00000 0.00000 0.00000 0.00000 1.77418 A26 1.72687 0.00000 0.00000 0.00000 0.00000 1.72687 A27 1.62979 0.00000 0.00000 0.00000 0.00000 1.62979 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.09602 0.00000 0.00000 0.00000 0.00000 2.09602 A30 1.98028 0.00000 0.00000 0.00000 0.00000 1.98028 A31 1.77419 0.00000 0.00000 -0.00001 -0.00001 1.77418 A32 1.72687 0.00000 0.00000 0.00000 0.00000 1.72687 A33 1.62979 0.00000 0.00000 -0.00001 -0.00001 1.62979 A34 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A35 2.09601 0.00000 0.00000 0.00000 0.00000 2.09602 A36 1.98027 0.00000 0.00000 0.00000 0.00000 1.98028 A37 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A38 2.13945 0.00000 0.00000 0.00000 0.00000 2.13945 A39 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A40 2.12751 0.00000 0.00000 0.00000 0.00000 2.12751 A41 2.01722 0.00000 0.00000 0.00000 0.00000 2.01722 A42 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 A43 2.12751 0.00000 0.00000 0.00000 0.00000 2.12751 A44 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 A45 2.01722 0.00000 0.00000 0.00000 0.00000 2.01722 A46 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A47 2.13946 0.00000 0.00000 0.00000 0.00000 2.13945 A48 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 D1 -0.86787 0.00000 0.00000 -0.00002 -0.00002 -0.86789 D2 2.70489 0.00000 0.00000 -0.00002 -0.00002 2.70487 D3 0.98315 0.00000 0.00000 -0.00001 -0.00001 0.98313 D4 1.24425 0.00000 0.00000 -0.00003 -0.00003 1.24423 D5 -1.46617 0.00000 0.00000 -0.00002 -0.00002 -1.46619 D6 3.09527 0.00000 0.00000 -0.00002 -0.00002 3.09525 D7 -3.07030 0.00000 0.00000 -0.00001 -0.00001 -3.07031 D8 0.50246 0.00000 0.00000 0.00000 0.00000 0.50246 D9 -1.21928 0.00000 0.00000 0.00000 0.00000 -1.21928 D10 0.86789 0.00000 0.00000 0.00001 0.00001 0.86789 D11 -2.70489 0.00000 0.00000 0.00002 0.00002 -2.70487 D12 -0.98314 0.00000 0.00000 0.00001 0.00001 -0.98313 D13 -1.24424 0.00000 0.00000 0.00001 0.00001 -1.24423 D14 1.46617 0.00000 0.00000 0.00002 0.00002 1.46619 D15 -3.09526 0.00000 0.00000 0.00001 0.00001 -3.09525 D16 3.07031 0.00000 0.00000 0.00000 0.00000 3.07031 D17 -0.50246 0.00000 0.00000 0.00001 0.00001 -0.50246 D18 1.21928 0.00000 0.00000 -0.00001 -0.00001 1.21928 D19 2.94069 0.00000 0.00000 0.00000 0.00000 2.94069 D20 -0.33362 0.00000 0.00000 0.00000 0.00000 -0.33362 D21 0.23548 0.00000 0.00000 0.00001 0.00001 0.23549 D22 -3.03883 0.00000 0.00000 0.00001 0.00001 -3.03882 D23 -1.70414 0.00000 0.00000 0.00001 0.00001 -1.70414 D24 1.30473 0.00000 0.00000 0.00001 0.00001 1.30474 D25 0.66447 0.00000 0.00000 0.00000 0.00000 0.66447 D26 -1.49860 0.00000 0.00000 0.00000 0.00000 -1.49860 D27 2.78801 0.00000 0.00000 0.00000 0.00000 2.78802 D28 2.84631 0.00000 0.00000 0.00000 0.00000 2.84631 D29 0.68324 0.00000 0.00000 0.00000 0.00000 0.68324 D30 -1.31333 0.00000 0.00000 0.00000 0.00000 -1.31333 D31 -1.19972 0.00000 0.00000 0.00000 0.00000 -1.19972 D32 2.92039 0.00000 0.00000 0.00000 0.00000 2.92039 D33 0.92382 0.00000 0.00000 0.00000 0.00000 0.92382 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.00840 0.00000 0.00000 0.00000 0.00000 -3.00840 D36 3.00840 0.00000 0.00000 0.00000 0.00000 3.00840 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.33362 0.00000 0.00000 -0.00001 -0.00001 0.33362 D39 -2.94069 0.00000 0.00000 0.00000 0.00000 -2.94069 D40 3.03882 0.00000 0.00000 0.00000 0.00000 3.03882 D41 -0.23549 0.00000 0.00000 0.00001 0.00001 -0.23549 D42 -1.30474 0.00000 0.00000 0.00000 0.00000 -1.30474 D43 1.70413 0.00000 0.00000 0.00000 0.00000 1.70414 D44 -0.66448 0.00000 0.00000 0.00000 0.00000 -0.66447 D45 1.49860 0.00000 0.00000 0.00000 0.00000 1.49860 D46 -2.78802 0.00000 0.00000 0.00000 0.00000 -2.78802 D47 -2.84631 0.00000 0.00000 0.00000 0.00000 -2.84631 D48 -0.68324 0.00000 0.00000 0.00000 0.00000 -0.68324 D49 1.31333 0.00000 0.00000 0.00000 0.00000 1.31333 D50 1.19972 0.00000 0.00000 0.00000 0.00000 1.19972 D51 -2.92040 0.00000 0.00000 0.00000 0.00000 -2.92039 D52 -0.92383 0.00000 0.00000 0.00001 0.00001 -0.92382 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.88200 0.00000 0.00000 0.00000 0.00000 -1.88200 D55 1.76105 0.00000 0.00000 -0.00001 -0.00001 1.76103 D56 1.88200 0.00000 0.00000 0.00000 0.00000 1.88200 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.64014 0.00000 0.00000 -0.00001 -0.00001 -2.64015 D59 -1.76103 0.00000 0.00000 0.00000 0.00000 -1.76103 D60 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 1.79914 0.00000 0.00000 0.00000 0.00000 1.79914 D63 -1.35953 0.00000 0.00000 0.00000 0.00000 -1.35952 D64 -0.10846 0.00000 0.00000 0.00000 0.00000 -0.10846 D65 3.01606 0.00000 0.00000 0.00000 0.00000 3.01606 D66 -2.77949 0.00000 0.00000 0.00000 0.00000 -2.77949 D67 0.34502 0.00000 0.00000 0.00000 0.00000 0.34502 D68 -1.79915 0.00000 0.00000 0.00000 0.00000 -1.79914 D69 1.35952 0.00000 0.00000 0.00000 0.00000 1.35952 D70 0.10846 0.00000 0.00000 0.00000 0.00000 0.10846 D71 -3.01606 0.00000 0.00000 0.00000 0.00000 -3.01606 D72 2.77948 0.00000 0.00000 0.00001 0.00001 2.77949 D73 -0.34504 0.00000 0.00000 0.00001 0.00001 -0.34502 D74 -0.10999 0.00000 0.00000 0.00000 0.00000 -0.10999 D75 3.06307 0.00000 0.00000 0.00000 0.00000 3.06307 D76 3.01496 0.00000 0.00000 0.00000 0.00000 3.01496 D77 -0.09517 0.00000 0.00000 0.00000 0.00000 -0.09516 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -3.10794 0.00000 0.00000 0.00000 0.00000 -3.10794 D80 3.10793 0.00000 0.00000 0.00000 0.00000 3.10794 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 0.10999 0.00000 0.00000 0.00000 0.00000 0.10999 D83 -3.01496 0.00000 0.00000 0.00000 0.00000 -3.01496 D84 -3.06307 0.00000 0.00000 0.00000 0.00000 -3.06307 D85 0.09517 0.00000 0.00000 0.00000 0.00000 0.09516 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-4.741750D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1026 -DE/DX = 0.0 ! ! R3 R(1,4) 1.509 -DE/DX = 0.0 ! ! R4 R(1,8) 1.509 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0846 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4059 -DE/DX = 0.0 ! ! R7 R(4,12) 2.2262 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R9 R(6,10) 1.3993 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0846 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4059 -DE/DX = 0.0 ! ! R12 R(8,13) 2.2262 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0849 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4113 -DE/DX = 0.0 ! ! R15 R(12,17) 1.4824 -DE/DX = 0.0 ! ! R16 R(12,18) 1.0838 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4824 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0838 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4909 -DE/DX = 0.0 ! ! R20 R(14,22) 1.2279 -DE/DX = 0.0 ! ! R21 R(15,16) 1.3439 -DE/DX = 0.0 ! ! R22 R(15,20) 1.0872 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4909 -DE/DX = 0.0 ! ! R24 R(16,21) 1.0872 -DE/DX = 0.0 ! ! R25 R(17,23) 1.2279 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5402 -DE/DX = 0.0 ! ! A2 A(2,1,4) 116.3855 -DE/DX = 0.0 ! ! A3 A(2,1,8) 116.3854 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.0304 -DE/DX = 0.0 ! ! A5 A(3,1,8) 108.0304 -DE/DX = 0.0 ! ! A6 A(4,1,8) 99.9279 -DE/DX = 0.0 ! ! A7 A(1,4,5) 123.6772 -DE/DX = 0.0 ! ! A8 A(1,4,6) 106.4339 -DE/DX = 0.0 ! ! A9 A(1,4,12) 91.4542 -DE/DX = 0.0 ! ! A10 A(5,4,6) 124.6283 -DE/DX = 0.0 ! ! A11 A(5,4,12) 102.4748 -DE/DX = 0.0 ! ! A12 A(6,4,12) 97.8742 -DE/DX = 0.0 ! ! A13 A(4,6,7) 125.1607 -DE/DX = 0.0 ! ! A14 A(4,6,10) 108.9125 -DE/DX = 0.0 ! ! A15 A(7,6,10) 125.447 -DE/DX = 0.0 ! ! A16 A(1,8,9) 123.677 -DE/DX = 0.0 ! ! A17 A(1,8,10) 106.4338 -DE/DX = 0.0 ! ! A18 A(1,8,13) 91.4548 -DE/DX = 0.0 ! ! A19 A(9,8,10) 124.6282 -DE/DX = 0.0 ! ! A20 A(9,8,13) 102.4748 -DE/DX = 0.0 ! ! A21 A(10,8,13) 97.8746 -DE/DX = 0.0 ! ! A22 A(6,10,8) 108.9125 -DE/DX = 0.0 ! ! A23 A(6,10,11) 125.447 -DE/DX = 0.0 ! ! A24 A(8,10,11) 125.1607 -DE/DX = 0.0 ! ! A25 A(4,12,13) 101.6528 -DE/DX = 0.0 ! ! A26 A(4,12,17) 98.9425 -DE/DX = 0.0 ! ! A27 A(4,12,18) 93.38 -DE/DX = 0.0 ! ! A28 A(13,12,17) 120.5773 -DE/DX = 0.0 ! ! A29 A(13,12,18) 120.0928 -DE/DX = 0.0 ! ! A30 A(17,12,18) 113.4615 -DE/DX = 0.0 ! ! A31 A(8,13,12) 101.6534 -DE/DX = 0.0 ! ! A32 A(8,13,14) 98.9425 -DE/DX = 0.0 ! ! A33 A(8,13,19) 93.3803 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.5772 -DE/DX = 0.0 ! ! A35 A(12,13,19) 120.0927 -DE/DX = 0.0 ! ! A36 A(14,13,19) 113.4613 -DE/DX = 0.0 ! ! A37 A(13,14,15) 117.2211 -DE/DX = 0.0 ! ! A38 A(13,14,22) 122.5817 -DE/DX = 0.0 ! ! A39 A(15,14,22) 120.19 -DE/DX = 0.0 ! ! A40 A(14,15,16) 121.8976 -DE/DX = 0.0 ! ! A41 A(14,15,20) 115.5783 -DE/DX = 0.0 ! ! A42 A(16,15,20) 122.4984 -DE/DX = 0.0 ! ! A43 A(15,16,17) 121.8976 -DE/DX = 0.0 ! ! A44 A(15,16,21) 122.4984 -DE/DX = 0.0 ! ! A45 A(17,16,21) 115.5782 -DE/DX = 0.0 ! ! A46 A(12,17,16) 117.2211 -DE/DX = 0.0 ! ! A47 A(12,17,23) 122.5818 -DE/DX = 0.0 ! ! A48 A(16,17,23) 120.1899 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -49.7255 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 154.9785 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) 56.3302 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 71.2903 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -84.0056 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 177.3461 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -175.9151 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 28.7889 -DE/DX = 0.0 ! ! D9 D(8,1,4,12) -69.8594 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 49.7263 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -154.9786 -DE/DX = 0.0 ! ! D12 D(2,1,8,13) -56.3298 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -71.2895 -DE/DX = 0.0 ! ! D14 D(3,1,8,10) 84.0056 -DE/DX = 0.0 ! ! D15 D(3,1,8,13) -177.3456 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) 175.9159 -DE/DX = 0.0 ! ! D17 D(4,1,8,10) -28.789 -DE/DX = 0.0 ! ! D18 D(4,1,8,13) 69.8598 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) 168.489 -DE/DX = 0.0 ! ! D20 D(1,4,6,10) -19.115 -DE/DX = 0.0 ! ! D21 D(5,4,6,7) 13.492 -DE/DX = 0.0 ! ! D22 D(5,4,6,10) -174.1121 -DE/DX = 0.0 ! ! D23 D(12,4,6,7) -97.6403 -DE/DX = 0.0 ! ! D24 D(12,4,6,10) 74.7557 -DE/DX = 0.0 ! ! D25 D(1,4,12,13) 38.0714 -DE/DX = 0.0 ! ! D26 D(1,4,12,17) -85.8634 -DE/DX = 0.0 ! ! D27 D(1,4,12,18) 159.7415 -DE/DX = 0.0 ! ! D28 D(5,4,12,13) 163.0815 -DE/DX = 0.0 ! ! D29 D(5,4,12,17) 39.1467 -DE/DX = 0.0 ! ! D30 D(5,4,12,18) -75.2484 -DE/DX = 0.0 ! ! D31 D(6,4,12,13) -68.7389 -DE/DX = 0.0 ! ! D32 D(6,4,12,17) 167.3263 -DE/DX = 0.0 ! ! D33 D(6,4,12,18) 52.9311 -DE/DX = 0.0 ! ! D34 D(4,6,10,8) -0.0002 -DE/DX = 0.0 ! ! D35 D(4,6,10,11) -172.3688 -DE/DX = 0.0 ! ! D36 D(7,6,10,8) 172.3687 -DE/DX = 0.0 ! ! D37 D(7,6,10,11) 0.0 -DE/DX = 0.0 ! ! D38 D(1,8,10,6) 19.1152 -DE/DX = 0.0 ! ! D39 D(1,8,10,11) -168.489 -DE/DX = 0.0 ! ! D40 D(9,8,10,6) 174.1115 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) -13.4927 -DE/DX = 0.0 ! ! D42 D(13,8,10,6) -74.7561 -DE/DX = 0.0 ! ! D43 D(13,8,10,11) 97.6397 -DE/DX = 0.0 ! ! D44 D(1,8,13,12) -38.0716 -DE/DX = 0.0 ! ! D45 D(1,8,13,14) 85.8632 -DE/DX = 0.0 ! ! D46 D(1,8,13,19) -159.7418 -DE/DX = 0.0 ! ! D47 D(9,8,13,12) -163.0817 -DE/DX = 0.0 ! ! D48 D(9,8,13,14) -39.1469 -DE/DX = 0.0 ! ! D49 D(9,8,13,19) 75.2482 -DE/DX = 0.0 ! ! D50 D(10,8,13,12) 68.7387 -DE/DX = 0.0 ! ! D51 D(10,8,13,14) -167.3265 -DE/DX = 0.0 ! ! D52 D(10,8,13,19) -52.9314 -DE/DX = 0.0 ! ! D53 D(4,12,13,8) 0.0001 -DE/DX = 0.0 ! ! D54 D(4,12,13,14) -107.8309 -DE/DX = 0.0 ! ! D55 D(4,12,13,19) 100.9005 -DE/DX = 0.0 ! ! D56 D(17,12,13,8) 107.8308 -DE/DX = 0.0 ! ! D57 D(17,12,13,14) -0.0002 -DE/DX = 0.0 ! ! D58 D(17,12,13,19) -151.2688 -DE/DX = 0.0 ! ! D59 D(18,12,13,8) -100.8996 -DE/DX = 0.0 ! ! D60 D(18,12,13,14) 151.2693 -DE/DX = 0.0 ! ! D61 D(18,12,13,19) 0.0007 -DE/DX = 0.0 ! ! D62 D(4,12,17,16) 103.0831 -DE/DX = 0.0 ! ! D63 D(4,12,17,23) -77.8953 -DE/DX = 0.0 ! ! D64 D(13,12,17,16) -6.2141 -DE/DX = 0.0 ! ! D65 D(13,12,17,23) 172.8076 -DE/DX = 0.0 ! ! D66 D(18,12,17,16) -159.2532 -DE/DX = 0.0 ! ! D67 D(18,12,17,23) 19.7684 -DE/DX = 0.0 ! ! D68 D(8,13,14,15) -103.0834 -DE/DX = 0.0 ! ! D69 D(8,13,14,22) 77.8948 -DE/DX = 0.0 ! ! D70 D(12,13,14,15) 6.2144 -DE/DX = 0.0 ! ! D71 D(12,13,14,22) -172.8074 -DE/DX = 0.0 ! ! D72 D(19,13,14,15) 159.2527 -DE/DX = 0.0 ! ! D73 D(19,13,14,22) -19.7691 -DE/DX = 0.0 ! ! D74 D(13,14,15,16) -6.302 -DE/DX = 0.0 ! ! D75 D(13,14,15,20) 175.5011 -DE/DX = 0.0 ! ! D76 D(22,14,15,16) 172.7444 -DE/DX = 0.0 ! ! D77 D(22,14,15,20) -5.4526 -DE/DX = 0.0 ! ! D78 D(14,15,16,17) -0.0001 -DE/DX = 0.0 ! ! D79 D(14,15,16,21) -178.0716 -DE/DX = 0.0 ! ! D80 D(20,15,16,17) 178.0715 -DE/DX = 0.0 ! ! D81 D(20,15,16,21) 0.0 -DE/DX = 0.0 ! ! D82 D(15,16,17,12) 6.302 -DE/DX = 0.0 ! ! D83 D(15,16,17,23) -172.7442 -DE/DX = 0.0 ! ! D84 D(21,16,17,12) -175.5011 -DE/DX = 0.0 ! ! D85 D(21,16,17,23) 5.4526 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393750 1.728062 0.001054 2 1 0 -1.368502 1.727789 0.370010 3 1 0 -3.062390 1.728211 0.877737 4 6 0 -2.786801 2.883508 -0.886319 5 1 0 -2.605211 3.923029 -0.635882 6 6 0 -3.850982 2.428104 -1.684306 7 1 0 -4.481231 3.057483 -2.303765 8 6 0 -2.787395 0.572861 -0.886377 9 1 0 -2.606350 -0.466766 -0.635984 10 6 0 -3.851344 1.028854 -1.684340 11 1 0 -4.481918 0.399830 -2.303829 12 6 0 -1.129223 2.433438 -2.302634 13 6 0 -1.129597 1.022118 -2.302658 14 6 0 -0.043487 0.267746 -1.632824 15 6 0 0.951848 1.055264 -0.850585 16 6 0 0.952201 2.399146 -0.850561 17 6 0 -0.042721 3.187216 -1.632773 18 1 0 -1.592424 2.977018 -3.117920 19 1 0 -1.593076 0.478812 -3.117968 20 1 0 1.691243 0.470941 -0.308518 21 1 0 1.691902 2.983062 -0.308473 22 8 0 0.064264 -0.952396 -1.718391 23 8 0 0.065674 4.407303 -1.718299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089615 0.000000 3 H 1.102566 1.768344 0.000000 4 C 1.508965 2.219374 2.126630 0.000000 5 H 2.295275 2.712996 2.705047 1.084572 0.000000 6 C 2.335385 3.297478 2.770522 1.405937 2.210416 7 H 3.381882 4.313495 3.728542 2.215968 2.655269 8 C 1.508966 2.219375 2.126630 2.310648 3.364457 9 H 2.295274 2.712999 2.705041 3.364457 4.389796 10 C 2.335385 3.297479 2.770521 2.282506 3.320898 11 H 3.381882 4.313496 3.728541 3.324367 4.326316 12 C 2.720949 2.774567 3.788038 2.226225 2.678710 13 C 2.720942 2.774563 3.788029 2.866551 3.656619 14 C 3.213380 2.810469 4.189229 3.863321 4.573557 15 C 3.517239 2.706690 4.421997 4.161880 4.574150 16 C 3.517242 2.706691 4.422002 3.770413 3.876014 17 C 3.213387 2.810474 4.189243 2.859966 2.846326 18 H 3.453985 3.711654 4.436844 2.532849 2.842743 19 H 3.453983 3.711653 4.436839 3.491103 4.364379 20 H 4.285249 3.376701 5.058157 5.119298 5.521195 21 H 4.285252 3.376704 5.058165 4.516923 4.410886 22 O 4.022832 3.687496 4.868418 4.851296 5.662834 23 O 4.022844 3.687505 4.868441 3.339275 2.922289 6 7 8 9 10 6 C 0.000000 7 H 1.084924 0.000000 8 C 2.282507 3.324367 0.000000 9 H 3.320898 4.326315 1.084573 0.000000 10 C 1.399250 2.212641 1.405938 2.210416 0.000000 11 H 2.212641 2.657653 2.215969 2.655269 1.084924 12 C 2.791116 3.409603 2.866543 3.656612 3.124914 13 C 3.124915 3.921245 2.226203 2.678689 2.791106 14 C 4.377992 5.284540 2.859949 2.846306 3.883518 15 C 5.064283 5.969837 3.770402 3.876003 4.875090 16 C 4.875093 5.662807 4.161872 4.574142 5.064280 17 C 3.883524 4.490817 3.863314 4.573551 4.377990 18 H 2.730868 3.002420 3.491090 4.364367 3.309564 19 H 3.309572 3.956503 2.532833 2.842725 2.730862 20 H 6.036517 6.983598 4.516914 4.410877 5.737981 21 H 5.737984 6.488012 5.119292 5.521191 6.036515 22 O 5.172823 6.089607 3.339254 2.922263 4.388451 23 O 4.388460 4.779030 4.851294 5.662832 5.172824 11 12 13 14 15 11 H 0.000000 12 C 3.921240 0.000000 13 C 3.409590 1.411320 0.000000 14 C 4.490809 2.513502 1.482359 0.000000 15 C 5.662802 2.887675 2.538114 1.490897 0.000000 16 C 5.969832 2.538113 2.887675 2.479153 1.343882 17 C 5.284535 1.482357 2.513502 2.919470 2.479153 18 H 3.956490 1.083848 2.168062 3.456136 3.912450 19 H 3.002411 2.168062 1.083848 2.156717 3.456872 20 H 6.488008 3.972773 3.498218 2.191886 1.087187 21 H 6.983594 3.498216 3.972773 3.484024 2.134940 22 O 4.779020 3.637254 2.380205 1.227875 2.360422 23 O 6.089604 2.380204 3.637255 4.141879 3.574129 16 17 18 19 20 16 C 0.000000 17 C 1.490898 0.000000 18 H 3.456873 2.156717 0.000000 19 H 3.912448 3.456133 2.498206 0.000000 20 H 2.134940 3.484025 4.995561 4.322016 0.000000 21 H 1.087187 2.191886 4.322017 4.995559 2.512121 22 O 3.574128 4.141878 4.488161 2.598836 2.580831 23 O 2.360422 1.227875 2.598836 4.488159 4.486079 21 22 23 21 H 0.000000 22 O 4.486079 0.000000 23 O 2.580831 5.359699 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.154596 0.000003 1.383922 2 1 0 0.129446 0.000002 1.753150 3 1 0 1.823468 0.000012 2.260428 4 6 0 1.547712 -1.155325 0.496424 5 1 0 1.366460 -2.194898 0.746891 6 6 0 2.611563 -0.699630 -0.301837 7 1 0 3.241812 -1.328833 -0.921473 8 6 0 1.547705 1.155323 0.496408 9 1 0 1.366455 2.194898 0.746868 10 6 0 2.611561 0.699621 -0.301845 11 1 0 3.241807 1.328820 -0.921489 12 6 0 -0.110358 -0.705661 -0.919443 13 6 0 -0.110352 0.705658 -0.919441 14 6 0 -1.196480 1.459736 -0.249306 15 6 0 -2.191403 0.671944 0.533182 16 6 0 -2.191406 -0.671938 0.533182 17 6 0 -1.196486 -1.459734 -0.249308 18 1 0 0.352769 -1.249106 -1.734862 19 1 0 0.352770 1.249100 -1.734865 20 1 0 -2.930807 1.256065 1.075456 21 1 0 -2.930811 -1.256056 1.075456 22 8 0 -1.304573 2.679851 -0.334823 23 8 0 -1.304586 -2.679848 -0.334827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239516 0.8867536 0.5915302 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13734 -19.13734 -10.27826 -10.27826 -10.22333 Alpha occ. eigenvalues -- -10.22332 -10.21701 -10.21619 -10.20898 -10.20798 Alpha occ. eigenvalues -- -10.20748 -10.20657 -10.20603 -1.03518 -1.03315 Alpha occ. eigenvalues -- -0.88726 -0.83576 -0.76865 -0.72794 -0.72487 Alpha occ. eigenvalues -- -0.68782 -0.62359 -0.58754 -0.57409 -0.54806 Alpha occ. eigenvalues -- -0.53575 -0.49168 -0.48629 -0.47397 -0.46922 Alpha occ. eigenvalues -- -0.44180 -0.41913 -0.40927 -0.40532 -0.39947 Alpha occ. eigenvalues -- -0.39484 -0.38956 -0.38867 -0.38103 -0.37271 Alpha occ. eigenvalues -- -0.33445 -0.28741 -0.25598 -0.25577 -0.25008 Alpha occ. eigenvalues -- -0.24350 Alpha virt. eigenvalues -- -0.09990 -0.03683 -0.01298 0.03531 0.06751 Alpha virt. eigenvalues -- 0.09522 0.10486 0.12824 0.13238 0.13537 Alpha virt. eigenvalues -- 0.15171 0.15590 0.15962 0.17005 0.17079 Alpha virt. eigenvalues -- 0.18745 0.19216 0.21098 0.22012 0.25352 Alpha virt. eigenvalues -- 0.28249 0.29461 0.29981 0.32263 0.34276 Alpha virt. eigenvalues -- 0.36390 0.39856 0.45834 0.46696 0.47957 Alpha virt. eigenvalues -- 0.49606 0.52000 0.52127 0.53036 0.53641 Alpha virt. eigenvalues -- 0.55466 0.57275 0.57830 0.58671 0.59286 Alpha virt. eigenvalues -- 0.61080 0.62470 0.63900 0.65215 0.65500 Alpha virt. eigenvalues -- 0.67641 0.67943 0.68510 0.72187 0.73958 Alpha virt. eigenvalues -- 0.73981 0.78868 0.79702 0.80345 0.81980 Alpha virt. eigenvalues -- 0.82479 0.82489 0.82716 0.83430 0.84800 Alpha virt. eigenvalues -- 0.86109 0.88186 0.88398 0.89341 0.91002 Alpha virt. eigenvalues -- 0.91387 0.93183 0.94843 0.98570 1.01503 Alpha virt. eigenvalues -- 1.02556 1.03785 1.04649 1.05893 1.06135 Alpha virt. eigenvalues -- 1.09491 1.11592 1.14932 1.16926 1.20943 Alpha virt. eigenvalues -- 1.22202 1.22416 1.23077 1.27284 1.32111 Alpha virt. eigenvalues -- 1.32561 1.39186 1.40230 1.40936 1.43474 Alpha virt. eigenvalues -- 1.44657 1.46106 1.47067 1.51419 1.52259 Alpha virt. eigenvalues -- 1.58377 1.63782 1.64470 1.66252 1.70208 Alpha virt. eigenvalues -- 1.77005 1.77206 1.79798 1.82734 1.83857 Alpha virt. eigenvalues -- 1.84606 1.87610 1.89139 1.89568 1.89791 Alpha virt. eigenvalues -- 1.90943 1.93126 1.95700 1.98325 1.98965 Alpha virt. eigenvalues -- 2.03348 2.05076 2.06066 2.07008 2.07440 Alpha virt. eigenvalues -- 2.09048 2.11482 2.13014 2.17999 2.18851 Alpha virt. eigenvalues -- 2.22718 2.25616 2.25653 2.28320 2.30653 Alpha virt. eigenvalues -- 2.32434 2.37549 2.37588 2.40381 2.45158 Alpha virt. eigenvalues -- 2.45287 2.52411 2.57313 2.58327 2.59383 Alpha virt. eigenvalues -- 2.61407 2.62377 2.63839 2.66182 2.66453 Alpha virt. eigenvalues -- 2.69008 2.71290 2.76349 2.84390 2.92098 Alpha virt. eigenvalues -- 2.95089 2.96445 2.97527 3.02390 3.18324 Alpha virt. eigenvalues -- 3.25171 4.03093 4.03774 4.10315 4.16795 Alpha virt. eigenvalues -- 4.22066 4.31876 4.35931 4.36359 4.46112 Alpha virt. eigenvalues -- 4.52092 4.63744 4.64169 4.90997 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13734 -19.13734 -10.27826 -10.27826 -10.22333 1 1 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00001 2 2S 0.00001 0.00003 0.00000 0.00001 0.00000 3 2PX 0.00000 -0.00001 0.00000 0.00011 0.00000 4 2PY -0.00001 0.00000 -0.00004 0.00000 -0.00025 5 2PZ 0.00001 0.00005 0.00000 0.00005 0.00000 6 3S -0.00013 -0.00063 0.00002 0.00047 0.00001 7 3PX 0.00000 -0.00001 0.00001 0.00034 0.00000 8 3PY -0.00030 0.00006 0.00018 -0.00001 -0.00317 9 3PZ 0.00000 0.00001 -0.00003 -0.00083 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 11 4YY 0.00000 -0.00001 0.00000 -0.00004 0.00000 12 4ZZ 0.00000 0.00001 0.00000 0.00001 0.00000 13 4XY 0.00002 0.00000 0.00006 0.00000 0.00008 14 4XZ 0.00000 0.00000 0.00000 -0.00008 0.00000 15 4YZ 0.00002 0.00000 -0.00004 0.00000 -0.00009 16 2 H 1S 0.00000 -0.00001 0.00000 -0.00012 0.00000 17 2S 0.00003 0.00014 0.00002 0.00062 0.00000 18 3 H 1S 0.00001 0.00003 0.00000 0.00005 0.00000 19 2S 0.00002 0.00008 0.00001 0.00023 0.00000 20 4 C 1S 0.00002 -0.00003 0.00005 0.00000 0.70286 21 2S 0.00009 -0.00012 -0.00007 0.00010 0.03639 22 2PX -0.00001 0.00003 -0.00014 0.00012 -0.00021 23 2PY -0.00002 -0.00001 -0.00001 0.00008 0.00053 24 2PZ 0.00002 -0.00001 -0.00005 -0.00001 -0.00012 25 3S -0.00046 0.00072 0.00118 -0.00128 -0.01930 26 3PX 0.00024 -0.00019 0.00097 -0.00088 -0.00064 27 3PY -0.00005 0.00024 0.00097 -0.00125 -0.00595 28 3PZ -0.00007 0.00003 -0.00042 0.00044 0.00202 29 4XX 0.00000 -0.00003 0.00013 -0.00004 -0.00607 30 4YY 0.00001 -0.00004 0.00005 0.00000 -0.00609 31 4ZZ 0.00002 -0.00006 0.00010 -0.00003 -0.00607 32 4XY 0.00001 -0.00001 0.00000 -0.00001 0.00010 33 4XZ -0.00002 0.00001 -0.00002 0.00005 -0.00008 34 4YZ 0.00000 0.00001 -0.00003 0.00001 0.00002 35 5 H 1S 0.00002 0.00001 0.00010 -0.00015 -0.00025 36 2S 0.00005 -0.00003 0.00044 -0.00047 0.00001 37 6 C 1S 0.00000 0.00001 0.00006 -0.00005 0.01050 38 2S -0.00001 0.00004 0.00019 -0.00018 0.00023 39 2PX 0.00001 0.00000 0.00000 -0.00003 0.00003 40 2PY 0.00001 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214 4XZ 0.00024 215 4YZ 0.00904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.114942 0.361442 0.350662 0.366943 -0.040172 -0.070153 2 H 0.361442 0.554278 -0.029099 -0.033225 -0.001116 0.005171 3 H 0.350662 -0.029099 0.552815 -0.029551 -0.000433 -0.001910 4 C 0.366943 -0.033225 -0.029551 5.067108 0.363847 0.520155 5 H -0.040172 -0.001116 -0.000433 0.363847 0.550624 -0.038372 6 C -0.070153 0.005171 -0.001910 0.520155 -0.038372 4.897202 7 H 0.006414 -0.000116 -0.000173 -0.049469 -0.003472 0.369831 8 C 0.366942 -0.033225 -0.029551 -0.073441 0.005233 -0.050002 9 H -0.040172 -0.001116 -0.000433 0.005233 -0.000127 0.006748 10 C -0.070153 0.005171 -0.001910 -0.050003 0.006748 0.533627 11 H 0.006414 -0.000116 -0.000173 0.006184 -0.000106 -0.047483 12 C -0.012460 -0.004803 0.003330 0.100163 -0.018317 -0.007266 13 C -0.012461 -0.004802 0.003330 -0.031484 0.001405 -0.024393 14 C -0.005191 -0.000043 0.000066 0.000200 0.000022 0.000426 15 C -0.003431 0.008235 -0.000002 -0.000596 -0.000072 -0.000022 16 C -0.003431 0.008234 -0.000002 -0.000193 0.000270 0.000027 17 C -0.005191 -0.000043 0.000066 -0.002304 0.000712 0.000363 18 H 0.001301 0.000173 -0.000033 -0.010128 0.000400 -0.003049 19 H 0.001301 0.000173 -0.000033 0.000950 -0.000059 -0.000267 20 H 0.000007 0.000023 -0.000001 0.000003 0.000001 0.000001 21 H 0.000007 0.000023 -0.000001 -0.000003 -0.000011 0.000000 22 O -0.000165 -0.000123 -0.000012 0.000015 0.000000 -0.000001 23 O -0.000165 -0.000123 -0.000012 -0.004464 0.005246 0.000081 7 8 9 10 11 12 1 C 0.006414 0.366942 -0.040172 -0.070153 0.006414 -0.012460 2 H -0.000116 -0.033225 -0.001116 0.005171 -0.000116 -0.004803 3 H -0.000173 -0.029551 -0.000433 -0.001910 -0.000173 0.003330 4 C -0.049469 -0.073441 0.005233 -0.050003 0.006184 0.100163 5 H -0.003472 0.005233 -0.000127 0.006748 -0.000106 -0.018317 6 C 0.369831 -0.050002 0.006748 0.533627 -0.047483 -0.007266 7 H 0.576065 0.006184 -0.000106 -0.047483 -0.003230 -0.000248 8 C 0.006184 5.067113 0.363846 0.520153 -0.049469 -0.031485 9 H -0.000106 0.363846 0.550624 -0.038372 -0.003472 0.001405 10 C -0.047483 0.520153 -0.038372 4.897206 0.369831 -0.024394 11 H -0.003230 -0.049469 -0.003472 0.369831 0.576064 -0.000167 12 C -0.000248 -0.031485 0.001405 -0.024394 -0.000167 5.421738 13 C -0.000167 0.100165 -0.018317 -0.007268 -0.000248 0.303578 14 C 0.000006 -0.002305 0.000712 0.000363 -0.000049 -0.006520 15 C 0.000000 -0.000193 0.000270 0.000027 0.000002 -0.001137 16 C 0.000002 -0.000596 -0.000072 -0.000022 0.000000 -0.109487 17 C -0.000049 0.000200 0.000022 0.000426 0.000006 0.350939 18 H 0.001007 0.000950 -0.000059 -0.000267 -0.000030 0.351081 19 H -0.000030 -0.010129 0.000400 -0.003049 0.001007 -0.030754 20 H 0.000000 -0.000003 -0.000011 0.000000 0.000000 -0.000713 21 H 0.000000 0.000003 0.000001 0.000001 0.000000 0.006805 22 O 0.000000 -0.004464 0.005246 0.000081 0.000001 0.005181 23 O 0.000001 0.000015 0.000000 -0.000001 0.000000 -0.073559 13 14 15 16 17 18 1 C -0.012461 -0.005191 -0.003431 -0.003431 -0.005191 0.001301 2 H -0.004802 -0.000043 0.008235 0.008234 -0.000043 0.000173 3 H 0.003330 0.000066 -0.000002 -0.000002 0.000066 -0.000033 4 C -0.031484 0.000200 -0.000596 -0.000193 -0.002304 -0.010128 5 H 0.001405 0.000022 -0.000072 0.000270 0.000712 0.000400 6 C -0.024393 0.000426 -0.000022 0.000027 0.000363 -0.003049 7 H -0.000167 0.000006 0.000000 0.000002 -0.000049 0.001007 8 C 0.100165 -0.002305 -0.000193 -0.000596 0.000200 0.000950 9 H -0.018317 0.000712 0.000270 -0.000072 0.000022 -0.000059 10 C -0.007268 0.000363 0.000027 -0.000022 0.000426 -0.000267 11 H -0.000248 -0.000049 0.000002 0.000000 0.000006 -0.000030 12 C 0.303578 -0.006520 -0.001137 -0.109487 0.350939 0.351081 13 C 5.421742 0.350936 -0.109487 -0.001137 -0.006520 -0.030755 14 C 0.350936 4.407488 0.372383 -0.015873 -0.018528 0.002516 15 C -0.109487 0.372383 5.250433 0.415608 -0.015873 -0.000556 16 C -0.001137 -0.015873 0.415608 5.250434 0.372382 0.006352 17 C -0.006520 -0.018528 -0.015873 0.372382 4.407486 -0.031535 18 H -0.030755 0.002516 -0.000556 0.006352 -0.031535 0.553886 19 H 0.351081 -0.031536 0.006352 -0.000556 0.002516 -0.006311 20 H 0.006805 -0.031637 0.342214 -0.034471 0.003337 0.000016 21 H -0.000713 0.003337 -0.034471 0.342214 -0.031637 -0.000153 22 O -0.073559 0.509310 -0.066248 0.005981 -0.000067 -0.000054 23 O 0.005181 -0.000067 0.005981 -0.066249 0.509311 0.001894 19 20 21 22 23 1 C 0.001301 0.000007 0.000007 -0.000165 -0.000165 2 H 0.000173 0.000023 0.000023 -0.000123 -0.000123 3 H -0.000033 -0.000001 -0.000001 -0.000012 -0.000012 4 C 0.000950 0.000003 -0.000003 0.000015 -0.004464 5 H -0.000059 0.000001 -0.000011 0.000000 0.005246 6 C -0.000267 0.000001 0.000000 -0.000001 0.000081 7 H -0.000030 0.000000 0.000000 0.000000 0.000001 8 C -0.010129 -0.000003 0.000003 -0.004464 0.000015 9 H 0.000400 -0.000011 0.000001 0.005246 0.000000 10 C -0.003049 0.000000 0.000001 0.000081 -0.000001 11 H 0.001007 0.000000 0.000000 0.000001 0.000000 12 C -0.030754 -0.000713 0.006805 0.005181 -0.073559 13 C 0.351081 0.006805 -0.000713 -0.073559 0.005181 14 C -0.031536 -0.031637 0.003337 0.509310 -0.000067 15 C 0.006352 0.342214 -0.034471 -0.066248 0.005981 16 C -0.000556 -0.034471 0.342214 0.005981 -0.066249 17 C 0.002516 0.003337 -0.031637 -0.000067 0.509311 18 H -0.006311 0.000016 -0.000153 -0.000054 0.001894 19 H 0.553886 -0.000153 0.000016 0.001894 -0.000054 20 H -0.000153 0.557605 -0.006676 0.001936 -0.000069 21 H 0.000016 -0.006676 0.557604 -0.000069 0.001936 22 O 0.001894 0.001936 -0.000069 8.105478 0.000000 23 O -0.000054 -0.000069 0.001936 0.000000 8.105479 Mulliken charges: 1 1 C -0.313230 2 H 0.165027 3 H 0.183062 4 C -0.145940 5 H 0.167749 6 C -0.090713 7 H 0.145036 8 C -0.145942 9 H 0.167749 10 C -0.090713 11 H 0.145037 12 C -0.222908 13 C -0.222910 14 C 0.463983 15 C -0.169415 16 C -0.169415 17 C 0.463982 18 H 0.163353 19 H 0.163354 20 H 0.161788 21 H 0.161789 22 O -0.490361 23 O -0.490362 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034859 4 C 0.021809 6 C 0.054323 8 C 0.021807 10 C 0.054323 12 C -0.059555 13 C -0.059556 14 C 0.463983 15 C -0.007627 16 C -0.007626 17 C 0.463982 22 O -0.490361 23 O -0.490362 Electronic spatial extent (au): = 1993.8920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5109 Y= 0.0000 Z= 1.1649 Tot= 2.7679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9514 YY= -90.6804 ZZ= -70.3682 XY= -0.0001 XZ= -4.5495 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7153 YY= -14.0137 ZZ= 6.2985 XY= -0.0001 XZ= -4.5495 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.2857 YYY= 0.0000 ZZZ= -1.8573 XYY= 30.8288 XXY= 0.0001 XXZ= 0.1912 XZZ= -0.3414 YZZ= 0.0001 YYZ= 8.5103 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1303.3269 YYYY= -1092.3209 ZZZZ= -303.9782 XXXY= -0.0005 XXXZ= -54.6611 YYYX= -0.0007 YYYZ= -0.0003 ZZZX= 2.3991 ZZZY= 0.0000 XXYY= -393.5412 XXZZ= -261.9332 YYZZ= -198.7469 XXYZ= -0.0001 YYXZ= -16.8226 ZZXY= 0.0001 N-N= 7.674995247006D+02 E-N=-2.873716040732D+03 KE= 5.702135177413D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.137344 29.025563 2 O -19.137342 29.027080 3 O -10.278263 15.887668 4 O -10.278255 15.885533 5 O -10.223327 15.889079 6 O -10.223315 15.885949 7 O -10.217006 15.873225 8 O -10.216187 15.886674 9 O -10.208979 15.884106 10 O -10.207979 15.880655 11 O -10.207484 15.891914 12 O -10.206568 15.876057 13 O -10.206028 15.886358 14 O -1.035183 2.601318 15 O -1.033148 2.647635 16 O -0.887258 1.405127 17 O -0.835755 1.605855 18 O -0.768649 1.597252 19 O -0.727944 1.499268 20 O -0.724872 1.554672 21 O -0.687817 1.854479 22 O -0.623586 1.423493 23 O -0.587540 1.453498 24 O -0.574091 1.441322 25 O -0.548062 1.327110 26 O -0.535746 0.979485 27 O -0.491683 1.478216 28 O -0.486292 1.487666 29 O -0.473969 1.137819 30 O -0.469224 1.615782 31 O -0.441796 1.216112 32 O -0.419129 2.109755 33 O -0.409269 1.376818 34 O -0.405321 1.371211 35 O -0.399474 1.748675 36 O -0.394843 1.477294 37 O -0.389564 1.497387 38 O -0.388673 1.571524 39 O -0.381033 1.517651 40 O -0.372710 1.398708 41 O -0.334446 1.092083 42 O -0.287413 1.551041 43 O -0.255978 1.741085 44 O -0.255766 2.381569 45 O -0.250081 1.351038 46 O -0.243505 1.814948 47 V -0.099901 1.794285 48 V -0.036829 1.469331 49 V -0.012984 1.442216 50 V 0.035311 1.907660 51 V 0.067506 1.580711 52 V 0.095219 0.963361 53 V 0.104862 0.998431 54 V 0.128238 1.011454 55 V 0.132375 1.017242 56 V 0.135365 1.663165 57 V 0.151710 1.115987 58 V 0.155898 1.254851 59 V 0.159622 1.248899 60 V 0.170046 1.057749 61 V 0.170793 1.246505 62 V 0.187445 1.899217 63 V 0.192156 1.432302 64 V 0.210976 1.414026 65 V 0.220121 1.581641 66 V 0.253515 1.672577 67 V 0.282491 1.408806 68 V 0.294609 1.808442 69 V 0.299809 1.832824 70 V 0.322634 1.552200 71 V 0.342755 2.134261 72 V 0.363895 1.969495 73 V 0.398562 2.419787 74 V 0.458339 2.345179 75 V 0.466962 1.680375 76 V 0.479569 2.194603 77 V 0.496060 1.896231 78 V 0.520000 2.107680 79 V 0.521272 1.893345 80 V 0.530358 2.093272 81 V 0.536408 1.931891 82 V 0.554664 1.975920 83 V 0.572752 2.174058 84 V 0.578297 2.558627 85 V 0.586707 1.997865 86 V 0.592862 2.126318 87 V 0.610804 2.307723 88 V 0.624702 2.211963 89 V 0.638995 2.296292 90 V 0.652154 2.831785 91 V 0.654995 2.966948 92 V 0.676412 2.511319 93 V 0.679425 2.622641 94 V 0.685098 2.516714 95 V 0.721874 2.428447 96 V 0.739580 2.365764 97 V 0.739805 2.382259 98 V 0.788678 2.931846 99 V 0.797016 2.483828 100 V 0.803450 2.448104 101 V 0.819799 2.613812 102 V 0.824793 2.454475 103 V 0.824891 2.588432 104 V 0.827162 2.776525 105 V 0.834301 2.882133 106 V 0.847998 2.727514 107 V 0.861093 2.534144 108 V 0.881859 2.561886 109 V 0.883977 2.591280 110 V 0.893406 2.607371 111 V 0.910017 2.481076 112 V 0.913872 2.471932 113 V 0.931827 2.568320 114 V 0.948435 2.494676 115 V 0.985698 2.570717 116 V 1.015026 2.353443 117 V 1.025558 2.601293 118 V 1.037851 2.573867 119 V 1.046491 3.228524 120 V 1.058934 2.915327 121 V 1.061346 2.932115 122 V 1.094910 2.505307 123 V 1.115919 3.077571 124 V 1.149320 2.333122 125 V 1.169258 2.297664 126 V 1.209435 2.314090 127 V 1.222016 2.499366 128 V 1.224157 2.390327 129 V 1.230770 2.510128 130 V 1.272844 2.492570 131 V 1.321110 2.705183 132 V 1.325608 2.501582 133 V 1.391858 2.656639 134 V 1.402295 2.563747 135 V 1.409356 2.586584 136 V 1.434739 2.639403 137 V 1.446570 2.641645 138 V 1.461064 2.680032 139 V 1.470673 2.795468 140 V 1.514186 2.726486 141 V 1.522589 2.696316 142 V 1.583771 2.879917 143 V 1.637824 2.893561 144 V 1.644696 2.885401 145 V 1.662518 2.914748 146 V 1.702077 3.201279 147 V 1.770047 2.853059 148 V 1.772059 3.004877 149 V 1.797984 3.077030 150 V 1.827341 3.074042 151 V 1.838569 3.120987 152 V 1.846055 3.179250 153 V 1.876095 3.221997 154 V 1.891388 3.158182 155 V 1.895683 3.456182 156 V 1.897915 3.347399 157 V 1.909428 3.059008 158 V 1.931257 3.222817 159 V 1.956999 3.344033 160 V 1.983254 3.381808 161 V 1.989652 3.805430 162 V 2.033481 3.419548 163 V 2.050755 3.426275 164 V 2.060656 3.638078 165 V 2.070082 3.367277 166 V 2.074398 3.493841 167 V 2.090481 3.487308 168 V 2.114818 3.561649 169 V 2.130136 3.542336 170 V 2.179994 3.670656 171 V 2.188512 3.548221 172 V 2.227176 3.576437 173 V 2.256157 3.602668 174 V 2.256532 3.607106 175 V 2.283197 3.583830 176 V 2.306533 3.768184 177 V 2.324335 3.768603 178 V 2.375488 3.723763 179 V 2.375881 3.778645 180 V 2.403808 3.753222 181 V 2.451584 4.029657 182 V 2.452874 3.831920 183 V 2.524106 4.157483 184 V 2.573135 4.037981 185 V 2.583272 3.994044 186 V 2.593825 3.881798 187 V 2.614072 4.262270 188 V 2.623766 4.572032 189 V 2.638390 4.092599 190 V 2.661818 4.436610 191 V 2.664526 4.202711 192 V 2.690081 4.196039 193 V 2.712901 4.525744 194 V 2.763491 4.506672 195 V 2.843902 4.551299 196 V 2.920983 4.773310 197 V 2.950887 4.473587 198 V 2.964450 4.606756 199 V 2.975269 5.025538 200 V 3.023898 5.012878 201 V 3.183238 4.869217 202 V 3.251711 5.165162 203 V 4.030934 10.142345 204 V 4.037742 10.534543 205 V 4.103153 10.245553 206 V 4.167950 10.228603 207 V 4.220660 10.334551 208 V 4.318765 10.335102 209 V 4.359313 10.541647 210 V 4.363588 10.876801 211 V 4.461123 10.564126 212 V 4.520918 10.462151 213 V 4.637437 10.767290 214 V 4.641693 11.162925 215 V 4.909972 11.636572 Total kinetic energy from orbitals= 5.702135177413D+02 1|1| IMPERIAL COLLEGE-CHWS-292|FTS|RB3LYP|6-31G(d)|C11H10O2|MWC14|01-N ov-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,-2.3937500142,1.7280616209,0.0010535051|H,-1.3685023308,1.72778873 88,0.3700101372|H,-3.0623895144,1.7282112038,0.8777366152|C,-2.7868006 698,2.8835083375,-0.8863191092|H,-2.6052109779,3.923029395,-0.63588232 26|C,-3.8509820692,2.428104121,-1.6843063764|H,-4.4812309414,3.0574832 263,-2.303764684|C,-2.7873951235,0.5728605103,-0.8863771797|H,-2.60634 96722,-0.466766156,-0.6359841182|C,-3.8513440195,1.0288538455,-1.68434 01684|H,-4.4819183165,0.3998304763,-2.3038286104|C,-1.1292230593,2.433 4376979,-2.3026342107|C,-1.1295965994,1.0221181343,-2.3026575665|C,-0. 0434873546,0.2677456101,-1.6328235843|C,0.9518480715,1.0552641885,-0.8 505851278|C,0.9522006369,2.3991462349,-0.8505613504|C,-0.0427205752,3. 1872155289,-1.6327730758|H,-1.5924243953,2.977017596,-3.1179202676|H,- 1.5930760302,0.4788117241,-3.1179681453|H,1.6912430429,0.4709409716,-0 .3085177264|H,1.6919022774,2.9830620798,-0.3084733403|O,0.0642643805,- 0.9523955897,-1.7183914414|O,0.0656744142,4.4073030941,-1.7182988523|| Version=EM64W-G09RevD.01|State=1-A|HF=-575.5265349|RMSD=7.180e-009|RMS F=8.461e-007|Dipole=-0.9877291,0.0002412,0.4585837|Quadrupole=5.737903 8,-10.4188682,4.6809644,-0.0043388,3.3821831,-0.0011191|PG=C01 [X(C11H 10O2)]||@ AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 19 minutes 11.0 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 17:04:28 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 2\mwc14-ex2-exo-ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3937500142,1.7280616209,0.0010535051 H,0,-1.3685023308,1.7277887388,0.3700101372 H,0,-3.0623895144,1.7282112038,0.8777366152 C,0,-2.7868006698,2.8835083375,-0.8863191092 H,0,-2.6052109779,3.923029395,-0.6358823226 C,0,-3.8509820692,2.428104121,-1.6843063764 H,0,-4.4812309414,3.0574832263,-2.303764684 C,0,-2.7873951235,0.5728605103,-0.8863771797 H,0,-2.6063496722,-0.466766156,-0.6359841182 C,0,-3.8513440195,1.0288538455,-1.6843401684 H,0,-4.4819183165,0.3998304763,-2.3038286104 C,0,-1.1292230593,2.4334376979,-2.3026342107 C,0,-1.1295965994,1.0221181343,-2.3026575665 C,0,-0.0434873546,0.2677456101,-1.6328235843 C,0,0.9518480715,1.0552641885,-0.8505851278 C,0,0.9522006369,2.3991462349,-0.8505613504 C,0,-0.0427205752,3.1872155289,-1.6327730758 H,0,-1.5924243953,2.977017596,-3.1179202676 H,0,-1.5930760302,0.4788117241,-3.1179681453 H,0,1.6912430429,0.4709409716,-0.3085177264 H,0,1.6919022774,2.9830620798,-0.3084733403 O,0,0.0642643805,-0.9523955897,-1.7183914414 O,0,0.0656744142,4.4073030941,-1.7182988523 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1026 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.509 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.509 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0846 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4059 calculate D2E/DX2 analytically ! ! R7 R(4,12) 2.2262 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0849 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.3993 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0846 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.4059 calculate D2E/DX2 analytically ! ! R12 R(8,13) 2.2262 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0849 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4113 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.4824 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4824 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.0838 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4909 calculate D2E/DX2 analytically ! ! R20 R(14,22) 1.2279 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.3439 calculate D2E/DX2 analytically ! ! R22 R(15,20) 1.0872 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4909 calculate D2E/DX2 analytically ! ! R24 R(16,21) 1.0872 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.2279 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.5402 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 116.3855 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 116.3854 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.0304 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 108.0304 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 99.9279 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 123.6772 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 106.4339 calculate D2E/DX2 analytically ! ! A9 A(1,4,12) 91.4542 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 124.6283 calculate D2E/DX2 analytically ! ! A11 A(5,4,12) 102.4748 calculate D2E/DX2 analytically ! ! A12 A(6,4,12) 97.8742 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 125.1607 calculate D2E/DX2 analytically ! ! A14 A(4,6,10) 108.9125 calculate D2E/DX2 analytically ! ! A15 A(7,6,10) 125.447 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 123.677 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 106.4338 calculate D2E/DX2 analytically ! ! A18 A(1,8,13) 91.4548 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 124.6282 calculate D2E/DX2 analytically ! ! A20 A(9,8,13) 102.4748 calculate D2E/DX2 analytically ! ! A21 A(10,8,13) 97.8746 calculate D2E/DX2 analytically ! ! A22 A(6,10,8) 108.9125 calculate D2E/DX2 analytically ! ! A23 A(6,10,11) 125.447 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 125.1607 calculate D2E/DX2 analytically ! ! A25 A(4,12,13) 101.6528 calculate D2E/DX2 analytically ! ! A26 A(4,12,17) 98.9425 calculate D2E/DX2 analytically ! ! A27 A(4,12,18) 93.38 calculate D2E/DX2 analytically ! ! A28 A(13,12,17) 120.5773 calculate D2E/DX2 analytically ! ! A29 A(13,12,18) 120.0928 calculate D2E/DX2 analytically ! ! A30 A(17,12,18) 113.4615 calculate D2E/DX2 analytically ! ! A31 A(8,13,12) 101.6534 calculate D2E/DX2 analytically ! ! A32 A(8,13,14) 98.9425 calculate D2E/DX2 analytically ! ! A33 A(8,13,19) 93.3803 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 120.5772 calculate D2E/DX2 analytically ! ! A35 A(12,13,19) 120.0927 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 113.4613 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 117.2211 calculate D2E/DX2 analytically ! ! A38 A(13,14,22) 122.5817 calculate D2E/DX2 analytically ! ! A39 A(15,14,22) 120.19 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 121.8976 calculate D2E/DX2 analytically ! ! A41 A(14,15,20) 115.5783 calculate D2E/DX2 analytically ! ! A42 A(16,15,20) 122.4984 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 121.8976 calculate D2E/DX2 analytically ! ! A44 A(15,16,21) 122.4984 calculate D2E/DX2 analytically ! ! A45 A(17,16,21) 115.5782 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 117.2211 calculate D2E/DX2 analytically ! ! A47 A(12,17,23) 122.5818 calculate D2E/DX2 analytically ! ! A48 A(16,17,23) 120.1899 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -49.7255 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 154.9785 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,12) 56.3302 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 71.2903 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -84.0056 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,12) 177.3461 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) -175.9151 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) 28.7889 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,12) -69.8594 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 49.7263 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -154.9786 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,13) -56.3298 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,9) -71.2895 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,10) 84.0056 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,13) -177.3456 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,9) 175.9159 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,10) -28.789 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,13) 69.8598 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) 168.489 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) -19.115 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,7) 13.492 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,10) -174.1121 calculate D2E/DX2 analytically ! ! D23 D(12,4,6,7) -97.6403 calculate D2E/DX2 analytically ! ! D24 D(12,4,6,10) 74.7557 calculate D2E/DX2 analytically ! ! D25 D(1,4,12,13) 38.0714 calculate D2E/DX2 analytically ! ! D26 D(1,4,12,17) -85.8634 calculate D2E/DX2 analytically ! ! D27 D(1,4,12,18) 159.7415 calculate D2E/DX2 analytically ! ! D28 D(5,4,12,13) 163.0815 calculate D2E/DX2 analytically ! ! D29 D(5,4,12,17) 39.1467 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,18) -75.2484 calculate D2E/DX2 analytically ! ! D31 D(6,4,12,13) -68.7389 calculate D2E/DX2 analytically ! ! D32 D(6,4,12,17) 167.3263 calculate D2E/DX2 analytically ! ! D33 D(6,4,12,18) 52.9311 calculate D2E/DX2 analytically ! ! D34 D(4,6,10,8) -0.0002 calculate D2E/DX2 analytically ! ! D35 D(4,6,10,11) -172.3688 calculate D2E/DX2 analytically ! ! D36 D(7,6,10,8) 172.3687 calculate D2E/DX2 analytically ! ! D37 D(7,6,10,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(1,8,10,6) 19.1152 calculate D2E/DX2 analytically ! ! D39 D(1,8,10,11) -168.489 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,6) 174.1115 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) -13.4927 calculate D2E/DX2 analytically ! ! D42 D(13,8,10,6) -74.7561 calculate D2E/DX2 analytically ! ! D43 D(13,8,10,11) 97.6397 calculate D2E/DX2 analytically ! ! D44 D(1,8,13,12) -38.0716 calculate D2E/DX2 analytically ! ! D45 D(1,8,13,14) 85.8632 calculate D2E/DX2 analytically ! ! D46 D(1,8,13,19) -159.7418 calculate D2E/DX2 analytically ! ! D47 D(9,8,13,12) -163.0817 calculate D2E/DX2 analytically ! ! D48 D(9,8,13,14) -39.1469 calculate D2E/DX2 analytically ! ! D49 D(9,8,13,19) 75.2482 calculate D2E/DX2 analytically ! ! D50 D(10,8,13,12) 68.7387 calculate D2E/DX2 analytically ! ! D51 D(10,8,13,14) -167.3265 calculate D2E/DX2 analytically ! ! D52 D(10,8,13,19) -52.9314 calculate D2E/DX2 analytically ! ! D53 D(4,12,13,8) 0.0001 calculate D2E/DX2 analytically ! ! D54 D(4,12,13,14) -107.8309 calculate D2E/DX2 analytically ! ! D55 D(4,12,13,19) 100.9005 calculate D2E/DX2 analytically ! ! D56 D(17,12,13,8) 107.8308 calculate D2E/DX2 analytically ! ! D57 D(17,12,13,14) -0.0002 calculate D2E/DX2 analytically ! ! D58 D(17,12,13,19) -151.2688 calculate D2E/DX2 analytically ! ! D59 D(18,12,13,8) -100.8996 calculate D2E/DX2 analytically ! ! D60 D(18,12,13,14) 151.2693 calculate D2E/DX2 analytically ! ! D61 D(18,12,13,19) 0.0007 calculate D2E/DX2 analytically ! ! D62 D(4,12,17,16) 103.0831 calculate D2E/DX2 analytically ! ! D63 D(4,12,17,23) -77.8953 calculate D2E/DX2 analytically ! ! D64 D(13,12,17,16) -6.2141 calculate D2E/DX2 analytically ! ! D65 D(13,12,17,23) 172.8076 calculate D2E/DX2 analytically ! ! D66 D(18,12,17,16) -159.2532 calculate D2E/DX2 analytically ! ! D67 D(18,12,17,23) 19.7684 calculate D2E/DX2 analytically ! ! D68 D(8,13,14,15) -103.0834 calculate D2E/DX2 analytically ! ! D69 D(8,13,14,22) 77.8948 calculate D2E/DX2 analytically ! ! D70 D(12,13,14,15) 6.2144 calculate D2E/DX2 analytically ! ! D71 D(12,13,14,22) -172.8074 calculate D2E/DX2 analytically ! ! D72 D(19,13,14,15) 159.2527 calculate D2E/DX2 analytically ! ! D73 D(19,13,14,22) -19.7691 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,16) -6.302 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,20) 175.5011 calculate D2E/DX2 analytically ! ! D76 D(22,14,15,16) 172.7444 calculate D2E/DX2 analytically ! ! D77 D(22,14,15,20) -5.4526 calculate D2E/DX2 analytically ! ! D78 D(14,15,16,17) -0.0001 calculate D2E/DX2 analytically ! ! D79 D(14,15,16,21) -178.0716 calculate D2E/DX2 analytically ! ! D80 D(20,15,16,17) 178.0715 calculate D2E/DX2 analytically ! ! D81 D(20,15,16,21) 0.0 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,12) 6.302 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,23) -172.7442 calculate D2E/DX2 analytically ! ! D84 D(21,16,17,12) -175.5011 calculate D2E/DX2 analytically ! ! D85 D(21,16,17,23) 5.4526 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393750 1.728062 0.001054 2 1 0 -1.368502 1.727789 0.370010 3 1 0 -3.062390 1.728211 0.877737 4 6 0 -2.786801 2.883508 -0.886319 5 1 0 -2.605211 3.923029 -0.635882 6 6 0 -3.850982 2.428104 -1.684306 7 1 0 -4.481231 3.057483 -2.303765 8 6 0 -2.787395 0.572861 -0.886377 9 1 0 -2.606350 -0.466766 -0.635984 10 6 0 -3.851344 1.028854 -1.684340 11 1 0 -4.481918 0.399830 -2.303829 12 6 0 -1.129223 2.433438 -2.302634 13 6 0 -1.129597 1.022118 -2.302658 14 6 0 -0.043487 0.267746 -1.632824 15 6 0 0.951848 1.055264 -0.850585 16 6 0 0.952201 2.399146 -0.850561 17 6 0 -0.042721 3.187216 -1.632773 18 1 0 -1.592424 2.977018 -3.117920 19 1 0 -1.593076 0.478812 -3.117968 20 1 0 1.691243 0.470941 -0.308518 21 1 0 1.691902 2.983062 -0.308473 22 8 0 0.064264 -0.952396 -1.718391 23 8 0 0.065674 4.407303 -1.718299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089615 0.000000 3 H 1.102566 1.768344 0.000000 4 C 1.508965 2.219374 2.126630 0.000000 5 H 2.295275 2.712996 2.705047 1.084572 0.000000 6 C 2.335385 3.297478 2.770522 1.405937 2.210416 7 H 3.381882 4.313495 3.728542 2.215968 2.655269 8 C 1.508966 2.219375 2.126630 2.310648 3.364457 9 H 2.295274 2.712999 2.705041 3.364457 4.389796 10 C 2.335385 3.297479 2.770521 2.282506 3.320898 11 H 3.381882 4.313496 3.728541 3.324367 4.326316 12 C 2.720949 2.774567 3.788038 2.226225 2.678710 13 C 2.720942 2.774563 3.788029 2.866551 3.656619 14 C 3.213380 2.810469 4.189229 3.863321 4.573557 15 C 3.517239 2.706690 4.421997 4.161880 4.574150 16 C 3.517242 2.706691 4.422002 3.770413 3.876014 17 C 3.213387 2.810474 4.189243 2.859966 2.846326 18 H 3.453985 3.711654 4.436844 2.532849 2.842743 19 H 3.453983 3.711653 4.436839 3.491103 4.364379 20 H 4.285249 3.376701 5.058157 5.119298 5.521195 21 H 4.285252 3.376704 5.058165 4.516923 4.410886 22 O 4.022832 3.687496 4.868418 4.851296 5.662834 23 O 4.022844 3.687505 4.868441 3.339275 2.922289 6 7 8 9 10 6 C 0.000000 7 H 1.084924 0.000000 8 C 2.282507 3.324367 0.000000 9 H 3.320898 4.326315 1.084573 0.000000 10 C 1.399250 2.212641 1.405938 2.210416 0.000000 11 H 2.212641 2.657653 2.215969 2.655269 1.084924 12 C 2.791116 3.409603 2.866543 3.656612 3.124914 13 C 3.124915 3.921245 2.226203 2.678689 2.791106 14 C 4.377992 5.284540 2.859949 2.846306 3.883518 15 C 5.064283 5.969837 3.770402 3.876003 4.875090 16 C 4.875093 5.662807 4.161872 4.574142 5.064280 17 C 3.883524 4.490817 3.863314 4.573551 4.377990 18 H 2.730868 3.002420 3.491090 4.364367 3.309564 19 H 3.309572 3.956503 2.532833 2.842725 2.730862 20 H 6.036517 6.983598 4.516914 4.410877 5.737981 21 H 5.737984 6.488012 5.119292 5.521191 6.036515 22 O 5.172823 6.089607 3.339254 2.922263 4.388451 23 O 4.388460 4.779030 4.851294 5.662832 5.172824 11 12 13 14 15 11 H 0.000000 12 C 3.921240 0.000000 13 C 3.409590 1.411320 0.000000 14 C 4.490809 2.513502 1.482359 0.000000 15 C 5.662802 2.887675 2.538114 1.490897 0.000000 16 C 5.969832 2.538113 2.887675 2.479153 1.343882 17 C 5.284535 1.482357 2.513502 2.919470 2.479153 18 H 3.956490 1.083848 2.168062 3.456136 3.912450 19 H 3.002411 2.168062 1.083848 2.156717 3.456872 20 H 6.488008 3.972773 3.498218 2.191886 1.087187 21 H 6.983594 3.498216 3.972773 3.484024 2.134940 22 O 4.779020 3.637254 2.380205 1.227875 2.360422 23 O 6.089604 2.380204 3.637255 4.141879 3.574129 16 17 18 19 20 16 C 0.000000 17 C 1.490898 0.000000 18 H 3.456873 2.156717 0.000000 19 H 3.912448 3.456133 2.498206 0.000000 20 H 2.134940 3.484025 4.995561 4.322016 0.000000 21 H 1.087187 2.191886 4.322017 4.995559 2.512121 22 O 3.574128 4.141878 4.488161 2.598836 2.580831 23 O 2.360422 1.227875 2.598836 4.488159 4.486079 21 22 23 21 H 0.000000 22 O 4.486079 0.000000 23 O 2.580831 5.359699 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.154596 0.000003 1.383922 2 1 0 0.129446 0.000002 1.753150 3 1 0 1.823468 0.000012 2.260428 4 6 0 1.547712 -1.155325 0.496424 5 1 0 1.366460 -2.194898 0.746891 6 6 0 2.611563 -0.699630 -0.301837 7 1 0 3.241812 -1.328833 -0.921473 8 6 0 1.547705 1.155323 0.496408 9 1 0 1.366455 2.194898 0.746868 10 6 0 2.611561 0.699621 -0.301845 11 1 0 3.241807 1.328820 -0.921489 12 6 0 -0.110358 -0.705661 -0.919443 13 6 0 -0.110352 0.705658 -0.919441 14 6 0 -1.196480 1.459736 -0.249306 15 6 0 -2.191403 0.671944 0.533182 16 6 0 -2.191406 -0.671938 0.533182 17 6 0 -1.196486 -1.459734 -0.249308 18 1 0 0.352769 -1.249106 -1.734862 19 1 0 0.352770 1.249100 -1.734865 20 1 0 -2.930807 1.256065 1.075456 21 1 0 -2.930811 -1.256056 1.075456 22 8 0 -1.304573 2.679851 -0.334823 23 8 0 -1.304586 -2.679848 -0.334827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239516 0.8867536 0.5915302 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.181869693717 0.000005645770 2.615233709199 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.181869693717 0.000005645770 2.615233709199 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.181869693717 0.000005645770 2.615233709199 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.181869693717 0.000005645770 2.615233709199 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.244617166783 0.000003968991 3.312974229989 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.244617166783 0.000003968991 3.312974229989 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 3.445854355442 0.000022427974 4.271589707589 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 3.445854355442 0.000022427974 4.271589707589 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 2.924752160807 -2.183248463457 0.938106275716 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 2.924752160807 -2.183248463457 0.938106275716 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 2.924752160807 -2.183248463457 0.938106275716 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 2.924752160807 -2.183248463457 0.938106275716 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 2.582234680696 -4.147756422690 1.411418715222 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 2.582234680696 -4.147756422690 1.411418715222 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 4.935139472870 -1.322108152450 -0.570388585097 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 4.935139472870 -1.322108152450 -0.570388585097 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 4.935139472870 -1.322108152450 -0.570388585097 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 4.935139472870 -1.322108152450 -0.570388585097 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.126136754401 -2.511130889136 -1.741332246241 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.126136754401 -2.511130889136 -1.741332246241 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 2.924737775853 2.183243265197 0.938075021888 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 22 SP 3 bf 55 - 58 2.924737775853 2.183243265197 0.938075021888 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 23 SP 1 bf 59 - 62 2.924737775853 2.183243265197 0.938075021888 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 2.924737775853 2.183243265197 0.938075021888 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 2.582225014427 4.147755229279 1.411375448478 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 2.582225014427 4.147755229279 1.411375448478 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 4.935134483760 1.322091748918 -0.570404916756 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 28 SP 3 bf 72 - 75 4.935134483760 1.322091748918 -0.570404916756 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 29 SP 1 bf 76 - 79 4.935134483760 1.322091748918 -0.570404916756 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 4.935134483760 1.322091748918 -0.570404916756 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 6.126127105106 2.511105134003 -1.741362781567 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 6.126127105106 2.511105134003 -1.741362781567 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -0.208546399991 -1.333506307481 -1.737495663907 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -0.208546399991 -1.333506307481 -1.737495663907 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -0.208546399991 -1.333506307481 -1.737495663907 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -0.208546399991 -1.333506307481 -1.737495663907 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -0.208535424916 1.333501247477 -1.737491868280 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -0.208535424916 1.333501247477 -1.737491868280 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -0.208535424916 1.333501247477 -1.737491868280 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -0.208535424916 1.333501247477 -1.737491868280 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -2.261020216484 2.758501136025 -0.471119379709 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -2.261020216484 2.758501136025 -0.471119379709 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -2.261020216484 2.758501136025 -0.471119379709 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -2.261020216484 2.758501136025 -0.471119379709 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 -4.141151865717 1.269790091373 1.007568734532 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 46 SP 3 bf 134 - 137 -4.141151865717 1.269790091373 1.007568734532 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 47 SP 1 bf 138 - 141 -4.141151865717 1.269790091373 1.007568734532 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 -4.141151865717 1.269790091373 1.007568734532 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 -4.141156408806 -1.269779019175 1.007568024456 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 50 SP 3 bf 149 - 152 -4.141156408806 -1.269779019175 1.007568024456 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 51 SP 1 bf 153 - 156 -4.141156408806 -1.269779019175 1.007568024456 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 -4.141156408806 -1.269779019175 1.007568024456 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 53 S 6 bf 163 - 163 -2.261031713491 -2.758497654872 -0.471123087346 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 54 SP 3 bf 164 - 167 -2.261031713491 -2.758497654872 -0.471123087346 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 55 SP 1 bf 168 - 171 -2.261031713491 -2.758497654872 -0.471123087346 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 56 D 1 bf 172 - 177 -2.261031713491 -2.758497654872 -0.471123087346 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 0.666636471322 -2.360467646423 -3.278413527892 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 0.666636471322 -2.360467646423 -3.278413527892 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 0.666637798969 2.360457436385 -3.278419153992 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 0.666637798969 2.360457436385 -3.278419153992 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -5.538421950424 2.373618427784 2.032317917936 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -5.538421950424 2.373618427784 2.032317917936 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -5.538430789396 -2.373602643576 2.032316475393 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -5.538430789396 -2.373602643576 2.032316475393 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 65 S 6 bf 186 - 186 -2.465285103539 5.064183619133 -0.632723616361 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 66 SP 3 bf 187 - 190 -2.465285103539 5.064183619133 -0.632723616361 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 67 SP 1 bf 191 - 194 -2.465285103539 5.064183619133 -0.632723616361 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 68 D 1 bf 195 - 200 -2.465285103539 5.064183619133 -0.632723616361 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 69 S 6 bf 201 - 201 -2.465310640578 -5.064179399952 -0.632730680276 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 70 SP 3 bf 202 - 205 -2.465310640578 -5.064179399952 -0.632730680276 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 71 SP 1 bf 206 - 209 -2.465310640578 -5.064179399952 -0.632730680276 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 72 D 1 bf 210 - 215 -2.465310640578 -5.064179399952 -0.632730680276 0.8000000000D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.4995247006 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 2\mwc14-ex2-exo-ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RB3LYP) = -575.526534898 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.90D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 6.06D+01 1.39D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.67D+00 2.00D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.36D-02 2.51D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 2.91D-05 1.04D-03. 65 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 2.95D-08 2.07D-05. 4 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 2.33D-11 5.79D-07. 3 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 1.68D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 417 with 72 vectors. Isotropic polarizability for W= 0.000000 121.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13734 -19.13734 -10.27826 -10.27826 -10.22333 Alpha occ. eigenvalues -- -10.22332 -10.21701 -10.21619 -10.20898 -10.20798 Alpha occ. eigenvalues -- -10.20748 -10.20657 -10.20603 -1.03518 -1.03315 Alpha occ. eigenvalues -- -0.88726 -0.83576 -0.76865 -0.72794 -0.72487 Alpha occ. eigenvalues -- -0.68782 -0.62359 -0.58754 -0.57409 -0.54806 Alpha occ. eigenvalues -- -0.53575 -0.49168 -0.48629 -0.47397 -0.46922 Alpha occ. eigenvalues -- -0.44180 -0.41913 -0.40927 -0.40532 -0.39947 Alpha occ. eigenvalues -- -0.39484 -0.38956 -0.38867 -0.38103 -0.37271 Alpha occ. eigenvalues -- -0.33445 -0.28741 -0.25598 -0.25577 -0.25008 Alpha occ. eigenvalues -- -0.24350 Alpha virt. eigenvalues -- -0.09990 -0.03683 -0.01298 0.03531 0.06751 Alpha virt. eigenvalues -- 0.09522 0.10486 0.12824 0.13238 0.13537 Alpha virt. eigenvalues -- 0.15171 0.15590 0.15962 0.17005 0.17079 Alpha virt. eigenvalues -- 0.18745 0.19216 0.21098 0.22012 0.25351 Alpha virt. eigenvalues -- 0.28249 0.29461 0.29981 0.32263 0.34276 Alpha virt. eigenvalues -- 0.36390 0.39856 0.45834 0.46696 0.47957 Alpha virt. eigenvalues -- 0.49606 0.52000 0.52127 0.53036 0.53641 Alpha virt. eigenvalues -- 0.55466 0.57275 0.57830 0.58671 0.59286 Alpha virt. eigenvalues -- 0.61080 0.62470 0.63900 0.65215 0.65499 Alpha virt. eigenvalues -- 0.67641 0.67943 0.68510 0.72187 0.73958 Alpha virt. eigenvalues -- 0.73981 0.78868 0.79702 0.80345 0.81980 Alpha virt. eigenvalues -- 0.82479 0.82489 0.82716 0.83430 0.84800 Alpha virt. eigenvalues -- 0.86109 0.88186 0.88398 0.89341 0.91002 Alpha virt. eigenvalues -- 0.91387 0.93183 0.94843 0.98570 1.01503 Alpha virt. eigenvalues -- 1.02556 1.03785 1.04649 1.05893 1.06135 Alpha virt. eigenvalues -- 1.09491 1.11592 1.14932 1.16926 1.20943 Alpha virt. eigenvalues -- 1.22202 1.22416 1.23077 1.27284 1.32111 Alpha virt. eigenvalues -- 1.32561 1.39186 1.40230 1.40936 1.43474 Alpha virt. eigenvalues -- 1.44657 1.46106 1.47067 1.51419 1.52259 Alpha virt. eigenvalues -- 1.58377 1.63782 1.64470 1.66252 1.70208 Alpha virt. eigenvalues -- 1.77005 1.77206 1.79798 1.82734 1.83857 Alpha virt. eigenvalues -- 1.84605 1.87610 1.89139 1.89568 1.89791 Alpha virt. eigenvalues -- 1.90943 1.93126 1.95700 1.98325 1.98965 Alpha virt. eigenvalues -- 2.03348 2.05076 2.06066 2.07008 2.07440 Alpha virt. eigenvalues -- 2.09048 2.11482 2.13014 2.17999 2.18851 Alpha virt. eigenvalues -- 2.22718 2.25616 2.25653 2.28320 2.30653 Alpha virt. eigenvalues -- 2.32434 2.37549 2.37588 2.40381 2.45158 Alpha virt. eigenvalues -- 2.45287 2.52411 2.57313 2.58327 2.59383 Alpha virt. eigenvalues -- 2.61407 2.62377 2.63839 2.66182 2.66453 Alpha virt. eigenvalues -- 2.69008 2.71290 2.76349 2.84390 2.92098 Alpha virt. eigenvalues -- 2.95089 2.96445 2.97527 3.02390 3.18324 Alpha virt. eigenvalues -- 3.25171 4.03093 4.03774 4.10315 4.16795 Alpha virt. eigenvalues -- 4.22066 4.31876 4.35931 4.36359 4.46112 Alpha virt. eigenvalues -- 4.52092 4.63744 4.64169 4.90997 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13734 -19.13734 -10.27826 -10.27826 -10.22333 1 1 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00003 2 2S 0.00001 0.00003 0.00000 0.00001 0.00000 3 2PX 0.00000 -0.00001 0.00000 0.00011 0.00000 4 2PY -0.00001 0.00000 -0.00004 0.00000 0.00025 5 2PZ 0.00001 0.00005 0.00000 0.00005 0.00000 6 3S -0.00012 -0.00063 0.00002 0.00047 0.00002 7 3PX 0.00000 -0.00001 0.00001 0.00034 0.00000 8 3PY -0.00030 0.00006 0.00018 -0.00001 0.00317 9 3PZ 0.00000 0.00001 -0.00004 -0.00083 -0.00001 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 11 4YY 0.00000 -0.00001 0.00000 -0.00004 0.00000 12 4ZZ 0.00000 0.00001 0.00000 0.00001 0.00000 13 4XY 0.00002 0.00000 0.00006 0.00000 -0.00008 14 4XZ 0.00000 0.00000 0.00000 -0.00008 0.00000 15 4YZ 0.00002 0.00000 -0.00004 0.00000 0.00009 16 2 H 1S 0.00000 -0.00001 -0.00001 -0.00012 0.00000 17 2S 0.00003 0.00014 0.00003 0.00062 0.00000 18 3 H 1S 0.00001 0.00003 0.00000 0.00005 0.00000 19 2S 0.00002 0.00008 0.00001 0.00023 0.00000 20 4 C 1S 0.00002 -0.00003 0.00005 0.00000 -0.70040 21 2S 0.00009 -0.00012 -0.00007 0.00010 -0.03626 22 2PX -0.00001 0.00003 -0.00014 0.00012 0.00021 23 2PY -0.00002 -0.00001 -0.00001 0.00008 -0.00053 24 2PZ 0.00002 0.00000 -0.00005 -0.00001 0.00012 25 3S -0.00047 0.00072 0.00117 -0.00129 0.01925 26 3PX 0.00024 -0.00019 0.00096 -0.00089 0.00064 27 3PY -0.00005 0.00024 0.00096 -0.00126 0.00594 28 3PZ -0.00007 0.00003 -0.00042 0.00045 -0.00202 29 4XX 0.00000 -0.00003 0.00013 -0.00004 0.00605 30 4YY 0.00001 -0.00004 0.00005 0.00000 0.00607 31 4ZZ 0.00003 -0.00006 0.00010 -0.00003 0.00605 32 4XY 0.00001 -0.00001 0.00000 -0.00001 -0.00010 33 4XZ -0.00002 0.00001 -0.00002 0.00005 0.00008 34 4YZ 0.00000 0.00001 -0.00003 0.00001 -0.00002 35 5 H 1S 0.00002 0.00001 0.00010 -0.00015 0.00025 36 2S 0.00005 -0.00003 0.00044 -0.00048 -0.00001 37 6 C 1S 0.00000 0.00001 0.00006 -0.00005 -0.01046 38 2S -0.00001 0.00004 0.00019 -0.00018 -0.00023 39 2PX 0.00001 0.00000 0.00000 -0.00003 -0.00003 40 2PY 0.00001 0.00001 -0.00002 -0.00008 -0.00009 41 2PZ 0.00000 -0.00001 -0.00001 0.00004 0.00014 42 3S 0.00013 -0.00020 -0.00231 0.00142 -0.00925 43 3PX -0.00004 0.00014 0.00100 -0.00070 0.00373 44 3PY 0.00007 -0.00008 -0.00037 0.00014 -0.00127 45 3PZ -0.00005 -0.00003 -0.00078 0.00047 -0.00288 46 4XX -0.00001 0.00000 0.00001 0.00001 0.00024 47 4YY -0.00001 0.00002 0.00004 -0.00004 0.00027 48 4ZZ -0.00001 0.00003 0.00003 -0.00004 0.00027 49 4XY 0.00000 0.00001 -0.00001 0.00000 0.00003 50 4XZ 0.00001 0.00000 0.00005 -0.00006 -0.00013 51 4YZ 0.00000 -0.00001 0.00001 -0.00001 -0.00008 52 7 H 1S 0.00000 -0.00001 -0.00001 0.00000 -0.00004 53 2S -0.00002 -0.00003 -0.00027 0.00019 -0.00088 54 8 C 1S -0.00003 -0.00002 -0.00005 0.00001 0.70423 55 2S -0.00013 -0.00008 0.00008 0.00010 0.03645 56 2PX 0.00002 0.00002 0.00015 0.00011 -0.00021 57 2PY -0.00001 0.00002 -0.00002 -0.00007 -0.00053 58 2PZ -0.00002 0.00000 0.00005 -0.00002 -0.00012 59 3S 0.00070 0.00049 -0.00127 -0.00119 -0.01932 60 3PX -0.00029 -0.00009 -0.00104 -0.00081 -0.00065 61 3PY -0.00014 -0.00020 0.00106 0.00117 0.00595 62 3PZ 0.00008 0.00000 0.00046 0.00041 0.00202 63 4XX -0.00002 -0.00003 -0.00013 -0.00003 -0.00608 64 4YY -0.00003 -0.00004 -0.00005 0.00000 -0.00610 65 4ZZ -0.00004 -0.00004 -0.00010 -0.00002 -0.00608 66 4XY 0.00001 0.00000 0.00000 0.00001 -0.00010 67 4XZ 0.00002 0.00000 0.00003 0.00005 -0.00008 68 4YZ 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 69 9 H 1S -0.00002 0.00002 -0.00011 -0.00014 -0.00025 70 2S -0.00005 -0.00001 -0.00047 -0.00044 0.00001 71 10 C 1S 0.00001 0.00001 -0.00006 -0.00005 0.01052 72 2S 0.00002 0.00003 -0.00020 -0.00017 0.00023 73 2PX -0.00001 0.00000 -0.00001 -0.00003 0.00003 74 2PY 0.00000 -0.00002 -0.00001 0.00008 -0.00009 75 2PZ -0.00001 -0.00001 0.00001 0.00004 -0.00014 76 3S -0.00020 -0.00014 0.00242 0.00121 0.00927 77 3PX 0.00009 0.00012 -0.00105 -0.00061 -0.00374 78 3PY 0.00009 0.00005 -0.00038 -0.00010 -0.00127 79 3PZ 0.00003 -0.00005 0.00082 0.00040 0.00289 80 4XX 0.00001 0.00000 -0.00001 0.00001 -0.00024 81 4YY 0.00001 0.00001 -0.00005 -0.00004 -0.00027 82 4ZZ 0.00002 0.00002 -0.00003 -0.00004 -0.00027 83 4XY -0.00001 0.00000 -0.00001 0.00000 0.00003 84 4XZ 0.00000 0.00000 -0.00006 -0.00005 0.00013 85 4YZ 0.00000 0.00001 0.00001 0.00001 -0.00008 86 11 H 1S 0.00000 -0.00001 0.00001 0.00000 0.00004 87 2S 0.00000 -0.00003 0.00028 0.00017 0.00088 88 12 C 1S -0.00003 0.00005 -0.00125 0.00140 0.00030 89 2S -0.00017 0.00025 0.00039 -0.00029 0.00120 90 2PX -0.00005 0.00002 -0.00003 0.00016 -0.00002 91 2PY 0.00006 0.00008 -0.00011 -0.00009 -0.00012 92 2PZ -0.00003 0.00005 0.00008 -0.00008 0.00012 93 3S 0.00328 -0.00162 -0.01051 0.00396 -0.00821 94 3PX -0.00082 0.00076 0.00370 -0.00189 -0.00069 95 3PY 0.00141 -0.00071 -0.00283 0.00032 -0.00131 96 3PZ 0.00117 -0.00091 -0.00310 0.00139 -0.00291 97 4XX 0.00000 0.00003 0.00021 -0.00021 0.00010 98 4YY 0.00003 0.00002 0.00019 -0.00021 0.00029 99 4ZZ -0.00003 0.00009 0.00021 -0.00024 0.00018 100 4XY 0.00002 0.00001 0.00015 -0.00015 -0.00003 101 4XZ -0.00001 0.00004 -0.00001 0.00001 -0.00014 102 4YZ 0.00001 0.00002 -0.00008 0.00006 -0.00004 103 13 C 1S 0.00004 0.00003 0.00136 0.00128 -0.00030 104 2S 0.00025 0.00016 -0.00041 -0.00026 -0.00121 105 2PX 0.00006 0.00000 0.00005 0.00016 0.00002 106 2PY 0.00003 -0.00009 -0.00010 0.00010 -0.00012 107 2PZ 0.00005 0.00004 -0.00008 -0.00007 -0.00012 108 3S -0.00365 -0.00029 0.01081 0.00304 0.00823 109 3PX 0.00105 0.00040 -0.00385 -0.00157 0.00070 110 3PY 0.00158 0.00014 -0.00285 -0.00007 -0.00130 111 3PZ -0.00143 -0.00041 0.00321 0.00112 0.00292 112 4XX 0.00001 0.00002 -0.00023 -0.00019 -0.00010 113 4YY -0.00002 0.00003 -0.00021 -0.00019 -0.00030 114 4ZZ 0.00006 0.00007 -0.00023 -0.00022 -0.00018 115 4XY 0.00001 -0.00002 0.00016 0.00014 -0.00003 116 4XZ 0.00003 0.00003 0.00001 0.00000 0.00015 117 4YZ 0.00000 -0.00002 -0.00009 -0.00006 -0.00004 118 14 C 1S -0.00006 -0.00001 0.73191 0.67115 0.00002 119 2S 0.00014 0.00024 0.03670 0.03318 0.00002 120 2PX 0.00002 0.00000 0.00001 0.00001 -0.00018 121 2PY 0.00005 0.00001 0.00036 0.00041 0.00009 122 2PZ 0.00001 0.00001 0.00002 0.00005 0.00000 123 3S -0.00119 -0.00159 -0.01312 -0.00785 -0.00061 124 3PX 0.00057 0.00039 -0.00117 -0.00091 -0.00111 125 3PY -0.00593 -0.00262 0.00975 0.00445 0.00156 126 3PZ 0.00035 0.00004 -0.00066 -0.00021 0.00025 127 4XX -0.00006 -0.00003 -0.00671 -0.00624 -0.00016 128 4YY -0.00083 -0.00047 -0.00586 -0.00556 -0.00010 129 4ZZ -0.00012 -0.00003 -0.00668 -0.00628 -0.00003 130 4XY 0.00007 0.00005 -0.00010 -0.00009 0.00005 131 4XZ -0.00005 0.00001 -0.00001 -0.00009 -0.00001 132 4YZ 0.00005 0.00003 -0.00007 -0.00007 0.00004 133 15 C 1S 0.00001 0.00002 0.00145 0.00140 0.00010 134 2S 0.00015 0.00012 -0.00042 -0.00021 0.00005 135 2PX -0.00001 0.00002 -0.00013 -0.00014 0.00004 136 2PY 0.00002 -0.00010 -0.00011 0.00007 0.00002 137 2PZ 0.00001 -0.00001 0.00008 0.00016 -0.00003 138 3S -0.00305 0.00035 0.01147 0.00206 0.00053 139 3PX -0.00145 -0.00041 0.00462 0.00148 -0.00004 140 3PY 0.00172 0.00039 -0.00360 -0.00040 -0.00092 141 3PZ 0.00095 0.00029 -0.00304 -0.00110 0.00013 142 4XX -0.00003 0.00001 -0.00023 -0.00019 0.00003 143 4YY -0.00010 -0.00001 -0.00030 -0.00019 0.00003 144 4ZZ 0.00000 0.00003 -0.00028 -0.00022 0.00004 145 4XY -0.00002 0.00000 -0.00015 -0.00010 0.00001 146 4XZ 0.00003 0.00004 0.00005 0.00001 0.00000 147 4YZ 0.00002 -0.00001 0.00013 0.00012 0.00001 148 16 C 1S 0.00000 0.00002 -0.00133 0.00152 -0.00010 149 2S -0.00010 0.00017 0.00040 -0.00025 -0.00005 150 2PX 0.00002 0.00002 0.00012 -0.00016 -0.00003 151 2PY 0.00005 0.00009 -0.00012 -0.00006 0.00002 152 2PZ -0.00001 -0.00001 -0.00006 0.00017 0.00003 153 3S 0.00296 -0.00080 -0.01125 0.00304 -0.00053 154 3PX 0.00119 -0.00092 -0.00447 0.00188 0.00004 155 3PY 0.00145 -0.00100 -0.00356 0.00070 -0.00092 156 3PZ -0.00077 0.00062 0.00294 -0.00136 -0.00013 157 4XX 0.00003 0.00000 0.00021 -0.00021 -0.00003 158 4YY 0.00009 -0.00004 0.00028 -0.00022 -0.00003 159 4ZZ 0.00001 0.00003 0.00026 -0.00024 -0.00004 160 4XY -0.00002 0.00000 -0.00014 0.00012 0.00001 161 4XZ -0.00002 0.00005 -0.00005 0.00002 0.00000 162 4YZ 0.00002 0.00000 0.00012 -0.00013 0.00001 163 17 C 1S 0.00006 -0.00003 -0.67127 0.73180 -0.00002 164 2S -0.00004 0.00027 -0.03370 0.03622 -0.00002 165 2PX -0.00002 0.00001 -0.00001 0.00001 0.00018 166 2PY 0.00004 -0.00003 0.00033 -0.00044 0.00009 167 2PZ -0.00001 0.00002 -0.00001 0.00005 0.00000 168 3S 0.00051 -0.00192 0.01240 -0.00896 0.00061 169 3PX -0.00039 0.00057 0.00108 -0.00100 0.00111 170 3PY -0.00453 0.00463 0.00933 -0.00527 0.00156 171 3PZ -0.00031 0.00016 0.00064 -0.00027 -0.00025 172 4XX 0.00004 -0.00005 0.00614 -0.00680 0.00016 173 4YY 0.00060 -0.00075 0.00536 -0.00605 0.00010 174 4ZZ 0.00010 -0.00007 0.00611 -0.00683 0.00003 175 4XY 0.00005 -0.00007 -0.00009 0.00010 0.00005 176 4XZ 0.00004 -0.00001 0.00000 -0.00009 0.00001 177 4YZ 0.00003 -0.00004 -0.00006 0.00008 0.00004 178 18 H 1S 0.00003 -0.00004 -0.00008 0.00003 0.00023 179 2S 0.00043 -0.00041 -0.00105 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0.00000 0.00000 0.00000 0.00000 208 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 210 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 211 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 214 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 197 198 199 200 196 4YY 0.00322 197 4ZZ -0.00006 0.00042 198 4XY 0.00000 0.00000 0.00185 199 4XZ 0.00000 0.00000 0.00000 0.00006 200 4YZ 0.00000 0.00000 0.00000 0.00000 0.00195 201 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 3S 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 210 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 211 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 214 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 202 203 204 205 201 23 O 1S 2.07880 202 2S -0.04267 0.50275 203 2PX 0.00000 0.00000 0.74002 204 2PY 0.00000 0.00000 0.00000 0.60252 205 2PZ 0.00000 0.00000 0.00000 0.00000 0.64452 206 3S -0.04121 0.45937 0.00000 0.00000 0.00000 207 3PX 0.00000 0.00000 0.25587 0.00000 0.00000 208 3PY 0.00000 0.00000 0.00000 0.16356 0.00000 209 3PZ 0.00000 0.00000 0.00000 0.00000 0.21807 210 4XX -0.00040 -0.00581 0.00000 0.00000 0.00000 211 4YY -0.00035 -0.00610 0.00000 0.00000 0.00000 212 4ZZ -0.00043 -0.00475 0.00000 0.00000 0.00000 213 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 214 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 207 208 209 210 206 3S 0.77264 207 3PX 0.00000 0.35397 208 3PY 0.00000 0.00000 0.17852 209 3PZ 0.00000 0.00000 0.00000 0.29553 210 4XX -0.00800 0.00000 0.00000 0.00000 0.00052 211 4YY -0.01682 0.00000 0.00000 0.00000 -0.00005 212 4ZZ -0.00628 0.00000 0.00000 0.00000 0.00014 213 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 214 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 212 213 214 215 211 4YY 0.00322 212 4ZZ -0.00006 0.00042 213 4XY 0.00000 0.00000 0.00185 214 4XZ 0.00000 0.00000 0.00000 0.00006 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00195 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.68619 3 2PX 0.73581 4 2PY 0.67646 5 2PZ 0.71076 6 3S 0.59783 7 3PX 0.35506 8 3PY 0.25504 9 3PZ 0.27521 10 4XX 0.00817 11 4YY -0.00785 12 4ZZ 0.00045 13 4XY 0.00609 14 4XZ 0.01175 15 4YZ 0.01008 16 2 H 1S 0.52766 17 2S 0.30732 18 3 H 1S 0.51601 19 2S 0.30093 20 4 C 1S 1.99268 21 2S 0.71016 22 2PX 0.63475 23 2PY 0.74987 24 2PZ 0.62108 25 3S 0.61799 26 3PX 0.30491 27 3PY 0.23010 28 3PZ 0.27441 29 4XX -0.01241 30 4YY 0.01450 31 4ZZ -0.01225 32 4XY 0.00565 33 4XZ 0.00618 34 4YZ 0.00832 35 5 H 1S 0.52646 36 2S 0.30579 37 6 C 1S 1.99202 38 2S 0.71243 39 2PX 0.66168 40 2PY 0.75218 41 2PZ 0.65507 42 3S 0.51497 43 3PX 0.26486 44 3PY 0.20136 45 3PZ 0.32589 46 4XX -0.00671 47 4YY 0.00276 48 4ZZ -0.01065 49 4XY 0.00965 50 4XZ 0.00627 51 4YZ 0.00894 52 7 H 1S 0.52923 53 2S 0.32574 54 8 C 1S 1.99268 55 2S 0.71016 56 2PX 0.63475 57 2PY 0.74987 58 2PZ 0.62108 59 3S 0.61799 60 3PX 0.30491 61 3PY 0.23010 62 3PZ 0.27441 63 4XX -0.01241 64 4YY 0.01450 65 4ZZ -0.01225 66 4XY 0.00565 67 4XZ 0.00618 68 4YZ 0.00832 69 9 H 1S 0.52646 70 2S 0.30579 71 10 C 1S 1.99202 72 2S 0.71243 73 2PX 0.66168 74 2PY 0.75218 75 2PZ 0.65507 76 3S 0.51497 77 3PX 0.26486 78 3PY 0.20136 79 3PZ 0.32589 80 4XX -0.00671 81 4YY 0.00276 82 4ZZ -0.01065 83 4XY 0.00965 84 4XZ 0.00627 85 4YZ 0.00894 86 11 H 1S 0.52923 87 2S 0.32574 88 12 C 1S 1.99267 89 2S 0.69752 90 2PX 0.63962 91 2PY 0.75036 92 2PZ 0.66104 93 3S 0.61613 94 3PX 0.31608 95 3PY 0.19006 96 3PZ 0.35147 97 4XX -0.01128 98 4YY 0.00194 99 4ZZ -0.00625 100 4XY 0.00870 101 4XZ 0.00525 102 4YZ 0.00960 103 13 C 1S 1.99267 104 2S 0.69752 105 2PX 0.63962 106 2PY 0.75036 107 2PZ 0.66104 108 3S 0.61613 109 3PX 0.31608 110 3PY 0.19007 111 3PZ 0.35147 112 4XX -0.01128 113 4YY 0.00194 114 4ZZ -0.00625 115 4XY 0.00870 116 4XZ 0.00525 117 4YZ 0.00960 118 14 C 1S 1.99233 119 2S 0.72860 120 2PX 0.66086 121 2PY 0.73744 122 2PZ 0.57480 123 3S 0.38514 124 3PX 0.15523 125 3PY 0.02520 126 3PZ 0.23248 127 4XX -0.01075 128 4YY 0.01156 129 4ZZ -0.01910 130 4XY 0.03260 131 4XZ 0.00524 132 4YZ 0.02440 133 15 C 1S 1.99202 134 2S 0.71540 135 2PX 0.66495 136 2PY 0.78494 137 2PZ 0.60994 138 3S 0.57185 139 3PX 0.29891 140 3PY 0.17655 141 3PZ 0.34601 142 4XX -0.00554 143 4YY 0.00401 144 4ZZ -0.01446 145 4XY 0.01135 146 4XZ 0.00470 147 4YZ 0.00880 148 16 C 1S 1.99202 149 2S 0.71540 150 2PX 0.66495 151 2PY 0.78494 152 2PZ 0.60994 153 3S 0.57185 154 3PX 0.29890 155 3PY 0.17655 156 3PZ 0.34601 157 4XX -0.00554 158 4YY 0.00401 159 4ZZ -0.01446 160 4XY 0.01135 161 4XZ 0.00470 162 4YZ 0.00880 163 17 C 1S 1.99233 164 2S 0.72860 165 2PX 0.66086 166 2PY 0.73744 167 2PZ 0.57480 168 3S 0.38514 169 3PX 0.15523 170 3PY 0.02520 171 3PZ 0.23248 172 4XX -0.01075 173 4YY 0.01156 174 4ZZ -0.01910 175 4XY 0.03260 176 4XZ 0.00524 177 4YZ 0.02440 178 18 H 1S 0.52858 179 2S 0.30807 180 19 H 1S 0.52858 181 2S 0.30807 182 20 H 1S 0.52716 183 2S 0.31106 184 21 H 1S 0.52716 185 2S 0.31106 186 22 O 1S 1.99244 187 2S 0.90618 188 2PX 1.03002 189 2PY 0.91902 190 2PZ 0.90989 191 3S 1.06530 192 3PX 0.64637 193 3PY 0.44311 194 3PZ 0.58711 195 4XX -0.01416 196 4YY -0.00029 197 4ZZ -0.01180 198 4XY 0.00789 199 4XZ 0.00024 200 4YZ 0.00904 201 23 O 1S 1.99244 202 2S 0.90618 203 2PX 1.03002 204 2PY 0.91902 205 2PZ 0.90989 206 3S 1.06530 207 3PX 0.64637 208 3PY 0.44312 209 3PZ 0.58711 210 4XX -0.01416 211 4YY -0.00029 212 4ZZ -0.01180 213 4XY 0.00789 214 4XZ 0.00024 215 4YZ 0.00904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.114942 0.361442 0.350662 0.366943 -0.040172 -0.070153 2 H 0.361442 0.554278 -0.029099 -0.033225 -0.001116 0.005171 3 H 0.350662 -0.029099 0.552815 -0.029551 -0.000433 -0.001910 4 C 0.366943 -0.033225 -0.029551 5.067109 0.363847 0.520155 5 H -0.040172 -0.001116 -0.000433 0.363847 0.550624 -0.038372 6 C -0.070153 0.005171 -0.001910 0.520155 -0.038372 4.897201 7 H 0.006414 -0.000116 -0.000173 -0.049469 -0.003472 0.369831 8 C 0.366942 -0.033225 -0.029551 -0.073441 0.005233 -0.050002 9 H -0.040172 -0.001116 -0.000433 0.005233 -0.000127 0.006748 10 C -0.070153 0.005171 -0.001910 -0.050002 0.006748 0.533627 11 H 0.006414 -0.000116 -0.000173 0.006184 -0.000106 -0.047483 12 C -0.012460 -0.004803 0.003330 0.100163 -0.018317 -0.007266 13 C -0.012461 -0.004802 0.003330 -0.031484 0.001405 -0.024393 14 C -0.005191 -0.000043 0.000066 0.000200 0.000022 0.000426 15 C -0.003431 0.008235 -0.000002 -0.000596 -0.000072 -0.000022 16 C -0.003431 0.008234 -0.000002 -0.000193 0.000270 0.000027 17 C -0.005191 -0.000043 0.000066 -0.002304 0.000712 0.000363 18 H 0.001301 0.000173 -0.000033 -0.010128 0.000400 -0.003049 19 H 0.001301 0.000173 -0.000033 0.000950 -0.000059 -0.000267 20 H 0.000007 0.000023 -0.000001 0.000003 0.000001 0.000001 21 H 0.000007 0.000023 -0.000001 -0.000003 -0.000011 0.000000 22 O -0.000165 -0.000123 -0.000012 0.000015 0.000000 -0.000001 23 O -0.000165 -0.000123 -0.000012 -0.004464 0.005246 0.000081 7 8 9 10 11 12 1 C 0.006414 0.366942 -0.040172 -0.070153 0.006414 -0.012460 2 H -0.000116 -0.033225 -0.001116 0.005171 -0.000116 -0.004803 3 H -0.000173 -0.029551 -0.000433 -0.001910 -0.000173 0.003330 4 C -0.049469 -0.073441 0.005233 -0.050002 0.006184 0.100163 5 H -0.003472 0.005233 -0.000127 0.006748 -0.000106 -0.018317 6 C 0.369831 -0.050002 0.006748 0.533627 -0.047483 -0.007266 7 H 0.576065 0.006184 -0.000106 -0.047483 -0.003230 -0.000248 8 C 0.006184 5.067114 0.363846 0.520153 -0.049469 -0.031485 9 H -0.000106 0.363846 0.550624 -0.038372 -0.003472 0.001405 10 C -0.047483 0.520153 -0.038372 4.897206 0.369831 -0.024394 11 H -0.003230 -0.049469 -0.003472 0.369831 0.576065 -0.000167 12 C -0.000248 -0.031485 0.001405 -0.024394 -0.000167 5.421737 13 C -0.000167 0.100165 -0.018317 -0.007268 -0.000248 0.303578 14 C 0.000006 -0.002305 0.000712 0.000363 -0.000049 -0.006520 15 C 0.000000 -0.000193 0.000270 0.000027 0.000002 -0.001137 16 C 0.000002 -0.000596 -0.000072 -0.000022 0.000000 -0.109487 17 C -0.000049 0.000200 0.000022 0.000426 0.000006 0.350939 18 H 0.001007 0.000950 -0.000059 -0.000267 -0.000030 0.351081 19 H -0.000030 -0.010129 0.000400 -0.003049 0.001007 -0.030754 20 H 0.000000 -0.000003 -0.000011 0.000000 0.000000 -0.000713 21 H 0.000000 0.000003 0.000001 0.000001 0.000000 0.006805 22 O 0.000000 -0.004464 0.005246 0.000081 0.000001 0.005181 23 O 0.000001 0.000015 0.000000 -0.000001 0.000000 -0.073559 13 14 15 16 17 18 1 C -0.012461 -0.005191 -0.003431 -0.003431 -0.005191 0.001301 2 H -0.004802 -0.000043 0.008235 0.008234 -0.000043 0.000173 3 H 0.003330 0.000066 -0.000002 -0.000002 0.000066 -0.000033 4 C -0.031484 0.000200 -0.000596 -0.000193 -0.002304 -0.010128 5 H 0.001405 0.000022 -0.000072 0.000270 0.000712 0.000400 6 C -0.024393 0.000426 -0.000022 0.000027 0.000363 -0.003049 7 H -0.000167 0.000006 0.000000 0.000002 -0.000049 0.001007 8 C 0.100165 -0.002305 -0.000193 -0.000596 0.000200 0.000950 9 H -0.018317 0.000712 0.000270 -0.000072 0.000022 -0.000059 10 C -0.007268 0.000363 0.000027 -0.000022 0.000426 -0.000267 11 H -0.000248 -0.000049 0.000002 0.000000 0.000006 -0.000030 12 C 0.303578 -0.006520 -0.001137 -0.109487 0.350939 0.351081 13 C 5.421741 0.350936 -0.109487 -0.001137 -0.006520 -0.030755 14 C 0.350936 4.407489 0.372383 -0.015873 -0.018528 0.002516 15 C -0.109487 0.372383 5.250433 0.415608 -0.015873 -0.000556 16 C -0.001137 -0.015873 0.415608 5.250434 0.372382 0.006352 17 C -0.006520 -0.018528 -0.015873 0.372382 4.407486 -0.031535 18 H -0.030755 0.002516 -0.000556 0.006352 -0.031535 0.553886 19 H 0.351081 -0.031536 0.006352 -0.000556 0.002516 -0.006311 20 H 0.006805 -0.031637 0.342214 -0.034471 0.003337 0.000016 21 H -0.000713 0.003337 -0.034471 0.342214 -0.031637 -0.000153 22 O -0.073559 0.509310 -0.066248 0.005981 -0.000067 -0.000054 23 O 0.005181 -0.000067 0.005981 -0.066249 0.509311 0.001894 19 20 21 22 23 1 C 0.001301 0.000007 0.000007 -0.000165 -0.000165 2 H 0.000173 0.000023 0.000023 -0.000123 -0.000123 3 H -0.000033 -0.000001 -0.000001 -0.000012 -0.000012 4 C 0.000950 0.000003 -0.000003 0.000015 -0.004464 5 H -0.000059 0.000001 -0.000011 0.000000 0.005246 6 C -0.000267 0.000001 0.000000 -0.000001 0.000081 7 H -0.000030 0.000000 0.000000 0.000000 0.000001 8 C -0.010129 -0.000003 0.000003 -0.004464 0.000015 9 H 0.000400 -0.000011 0.000001 0.005246 0.000000 10 C -0.003049 0.000000 0.000001 0.000081 -0.000001 11 H 0.001007 0.000000 0.000000 0.000001 0.000000 12 C -0.030754 -0.000713 0.006805 0.005181 -0.073559 13 C 0.351081 0.006805 -0.000713 -0.073559 0.005181 14 C -0.031536 -0.031637 0.003337 0.509310 -0.000067 15 C 0.006352 0.342214 -0.034471 -0.066248 0.005981 16 C -0.000556 -0.034471 0.342214 0.005981 -0.066249 17 C 0.002516 0.003337 -0.031637 -0.000067 0.509311 18 H -0.006311 0.000016 -0.000153 -0.000054 0.001894 19 H 0.553886 -0.000153 0.000016 0.001894 -0.000054 20 H -0.000153 0.557604 -0.006676 0.001936 -0.000069 21 H 0.000016 -0.006676 0.557604 -0.000069 0.001936 22 O 0.001894 0.001936 -0.000069 8.105479 0.000000 23 O -0.000054 -0.000069 0.001936 0.000000 8.105479 Mulliken charges: 1 1 C -0.313230 2 H 0.165027 3 H 0.183062 4 C -0.145940 5 H 0.167749 6 C -0.090713 7 H 0.145036 8 C -0.145943 9 H 0.167749 10 C -0.090713 11 H 0.145036 12 C -0.222908 13 C -0.222910 14 C 0.463983 15 C -0.169415 16 C -0.169415 17 C 0.463982 18 H 0.163353 19 H 0.163354 20 H 0.161789 21 H 0.161789 22 O -0.490361 23 O -0.490362 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034859 4 C 0.021808 6 C 0.054324 8 C 0.021807 10 C 0.054324 12 C -0.059555 13 C -0.059556 14 C 0.463983 15 C -0.007627 16 C -0.007626 17 C 0.463982 22 O -0.490361 23 O -0.490362 APT charges: 1 1 C -0.040734 2 H 0.030725 3 H 0.010323 4 C 0.070422 5 H 0.026080 6 C -0.063399 7 H 0.051539 8 C 0.070416 9 H 0.026081 10 C -0.063401 11 H 0.051540 12 C -0.185452 13 C -0.185439 14 C 0.846241 15 C -0.085540 16 C -0.085535 17 C 0.846245 18 H 0.004372 19 H 0.004371 20 H 0.029585 21 H 0.029585 22 O -0.694011 23 O -0.694013 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000315 4 C 0.096502 6 C -0.011860 8 C 0.096496 10 C -0.011861 12 C -0.181081 13 C -0.181069 14 C 0.846241 15 C -0.055955 16 C -0.055950 17 C 0.846245 22 O -0.694011 23 O -0.694013 Electronic spatial extent (au): = 1993.8920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5109 Y= 0.0000 Z= 1.1649 Tot= 2.7680 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9514 YY= -90.6804 ZZ= -70.3682 XY= -0.0001 XZ= -4.5495 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7153 YY= -14.0138 ZZ= 6.2985 XY= -0.0001 XZ= -4.5495 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.2856 YYY= 0.0000 ZZZ= -1.8573 XYY= 30.8288 XXY= 0.0001 XXZ= 0.1912 XZZ= -0.3414 YZZ= 0.0000 YYZ= 8.5103 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1303.3265 YYYY= -1092.3209 ZZZZ= -303.9781 XXXY= -0.0005 XXXZ= -54.6611 YYYX= -0.0007 YYYZ= -0.0003 ZZZX= 2.3991 ZZZY= 0.0000 XXYY= -393.5412 XXZZ= -261.9332 YYZZ= -198.7469 XXYZ= -0.0001 YYXZ= -16.8226 ZZXY= 0.0001 N-N= 7.674995247006D+02 E-N=-2.873716052129D+03 KE= 5.702135211589D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.137345 29.025559 2 O -19.137342 29.027084 3 O -10.278264 15.887666 4 O -10.278255 15.885535 5 O -10.223327 15.889079 6 O -10.223315 15.885949 7 O -10.217006 15.873225 8 O -10.216187 15.886674 9 O -10.208979 15.884106 10 O -10.207979 15.880655 11 O -10.207484 15.891914 12 O -10.206568 15.876057 13 O -10.206028 15.886358 14 O -1.035183 2.601318 15 O -1.033148 2.647635 16 O -0.887258 1.405127 17 O -0.835755 1.605855 18 O -0.768649 1.597252 19 O -0.727944 1.499268 20 O -0.724872 1.554672 21 O -0.687817 1.854479 22 O -0.623587 1.423493 23 O -0.587540 1.453499 24 O -0.574091 1.441322 25 O -0.548062 1.327110 26 O -0.535746 0.979485 27 O -0.491683 1.478216 28 O -0.486292 1.487667 29 O -0.473969 1.137818 30 O -0.469224 1.615783 31 O -0.441796 1.216113 32 O -0.419129 2.109756 33 O -0.409270 1.376817 34 O -0.405321 1.371212 35 O -0.399474 1.748681 36 O -0.394843 1.477289 37 O -0.389564 1.497385 38 O -0.388673 1.571525 39 O -0.381033 1.517651 40 O -0.372710 1.398708 41 O -0.334446 1.092083 42 O -0.287413 1.551041 43 O -0.255979 1.741087 44 O -0.255767 2.381570 45 O -0.250081 1.351037 46 O -0.243505 1.814946 47 V -0.099901 1.794285 48 V -0.036829 1.469331 49 V -0.012984 1.442216 50 V 0.035311 1.907660 51 V 0.067506 1.580711 52 V 0.095219 0.963361 53 V 0.104862 0.998431 54 V 0.128238 1.011454 55 V 0.132375 1.017242 56 V 0.135365 1.663165 57 V 0.151710 1.115986 58 V 0.155898 1.254851 59 V 0.159622 1.248899 60 V 0.170046 1.057749 61 V 0.170793 1.246505 62 V 0.187445 1.899217 63 V 0.192156 1.432302 64 V 0.210976 1.414026 65 V 0.220121 1.581640 66 V 0.253515 1.672577 67 V 0.282491 1.408806 68 V 0.294609 1.808442 69 V 0.299809 1.832824 70 V 0.322634 1.552201 71 V 0.342755 2.134262 72 V 0.363895 1.969495 73 V 0.398562 2.419786 74 V 0.458339 2.345178 75 V 0.466962 1.680375 76 V 0.479569 2.194603 77 V 0.496060 1.896231 78 V 0.520000 2.107684 79 V 0.521272 1.893341 80 V 0.530358 2.093272 81 V 0.536408 1.931891 82 V 0.554664 1.975919 83 V 0.572752 2.174058 84 V 0.578297 2.558626 85 V 0.586707 1.997866 86 V 0.592862 2.126318 87 V 0.610804 2.307724 88 V 0.624702 2.211963 89 V 0.638995 2.296292 90 V 0.652153 2.831785 91 V 0.654995 2.966948 92 V 0.676412 2.511319 93 V 0.679425 2.622640 94 V 0.685098 2.516713 95 V 0.721874 2.428447 96 V 0.739580 2.365764 97 V 0.739805 2.382259 98 V 0.788678 2.931846 99 V 0.797016 2.483828 100 V 0.803450 2.448103 101 V 0.819799 2.613811 102 V 0.824793 2.454476 103 V 0.824891 2.588433 104 V 0.827162 2.776523 105 V 0.834301 2.882134 106 V 0.847998 2.727514 107 V 0.861093 2.534144 108 V 0.881859 2.561886 109 V 0.883977 2.591280 110 V 0.893406 2.607371 111 V 0.910017 2.481077 112 V 0.913872 2.471932 113 V 0.931827 2.568320 114 V 0.948435 2.494676 115 V 0.985698 2.570717 116 V 1.015026 2.353443 117 V 1.025558 2.601293 118 V 1.037851 2.573867 119 V 1.046491 3.228524 120 V 1.058934 2.915327 121 V 1.061346 2.932114 122 V 1.094910 2.505307 123 V 1.115918 3.077571 124 V 1.149320 2.333122 125 V 1.169258 2.297663 126 V 1.209435 2.314090 127 V 1.222016 2.499365 128 V 1.224157 2.390328 129 V 1.230769 2.510128 130 V 1.272844 2.492570 131 V 1.321110 2.705183 132 V 1.325608 2.501582 133 V 1.391858 2.656639 134 V 1.402295 2.563747 135 V 1.409356 2.586584 136 V 1.434739 2.639403 137 V 1.446570 2.641645 138 V 1.461064 2.680032 139 V 1.470673 2.795469 140 V 1.514186 2.726486 141 V 1.522589 2.696316 142 V 1.583771 2.879917 143 V 1.637824 2.893561 144 V 1.644696 2.885401 145 V 1.662518 2.914748 146 V 1.702077 3.201279 147 V 1.770047 2.853059 148 V 1.772059 3.004877 149 V 1.797984 3.077031 150 V 1.827341 3.074042 151 V 1.838569 3.120987 152 V 1.846055 3.179249 153 V 1.876095 3.221997 154 V 1.891388 3.158182 155 V 1.895683 3.456182 156 V 1.897915 3.347399 157 V 1.909428 3.059008 158 V 1.931257 3.222817 159 V 1.956999 3.344033 160 V 1.983254 3.381808 161 V 1.989652 3.805430 162 V 2.033481 3.419548 163 V 2.050755 3.426276 164 V 2.060656 3.638077 165 V 2.070082 3.367277 166 V 2.074398 3.493841 167 V 2.090481 3.487308 168 V 2.114818 3.561649 169 V 2.130136 3.542336 170 V 2.179994 3.670656 171 V 2.188512 3.548221 172 V 2.227176 3.576437 173 V 2.256157 3.602661 174 V 2.256532 3.607113 175 V 2.283197 3.583830 176 V 2.306533 3.768184 177 V 2.324335 3.768603 178 V 2.375488 3.723763 179 V 2.375881 3.778645 180 V 2.403808 3.753222 181 V 2.451584 4.029657 182 V 2.452874 3.831920 183 V 2.524106 4.157483 184 V 2.573135 4.037981 185 V 2.583272 3.994043 186 V 2.593825 3.881798 187 V 2.614072 4.262270 188 V 2.623766 4.572032 189 V 2.638390 4.092599 190 V 2.661818 4.436610 191 V 2.664526 4.202712 192 V 2.690081 4.196039 193 V 2.712901 4.525744 194 V 2.763491 4.506672 195 V 2.843902 4.551299 196 V 2.920983 4.773310 197 V 2.950887 4.473587 198 V 2.964450 4.606756 199 V 2.975269 5.025537 200 V 3.023898 5.012878 201 V 3.183237 4.869217 202 V 3.251711 5.165162 203 V 4.030934 10.142345 204 V 4.037742 10.534543 205 V 4.103153 10.245553 206 V 4.167950 10.228603 207 V 4.220660 10.334551 208 V 4.318765 10.335102 209 V 4.359313 10.541647 210 V 4.363588 10.876801 211 V 4.461123 10.564126 212 V 4.520918 10.462151 213 V 4.637437 10.767289 214 V 4.641693 11.162925 215 V 4.909972 11.636572 Total kinetic energy from orbitals= 5.702135211589D+02 Exact polarizability: 142.212 0.000 138.834 -6.838 0.000 82.111 Approx polarizability: 235.921 0.001 305.306 -1.206 0.000 133.739 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 --- -440.8338 -5.8104 -4.2090 -0.0004 -0.0002 0.0007 Low frequencies --- 5.9891 79.4108 97.8489 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 24.7933057 12.9918749 25.9657041 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 -- -440.8337 79.4076 97.8487 Red. masses -- 9.8003 4.0488 8.1709 Frc consts -- 1.1221 0.0150 0.0461 IR Inten -- 0.4882 0.2826 12.0947 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.23 0.00 0.03 0.00 0.06 2 1 -0.03 0.00 -0.18 0.00 0.32 0.00 0.04 0.00 0.07 3 1 -0.18 0.00 0.17 0.00 0.35 0.00 0.04 0.00 0.05 4 6 0.35 -0.05 0.25 -0.04 0.08 0.19 0.02 0.00 0.06 5 1 0.13 -0.04 0.11 -0.09 0.12 0.34 0.05 0.00 0.07 6 6 -0.01 -0.06 0.04 -0.03 -0.09 0.11 0.02 0.00 0.05 7 1 -0.08 -0.02 -0.07 -0.05 -0.22 0.22 0.02 0.00 0.05 8 6 0.35 0.05 0.25 0.04 0.08 -0.19 0.02 0.00 0.06 9 1 0.13 0.04 0.11 0.09 0.12 -0.34 0.05 0.00 0.07 10 6 -0.01 0.06 0.04 0.03 -0.09 -0.11 0.02 0.00 0.05 11 1 -0.08 0.02 -0.07 0.05 -0.22 -0.22 0.02 0.00 0.05 12 6 -0.32 0.10 -0.31 0.01 0.00 0.00 0.03 0.00 0.03 13 6 -0.32 -0.10 -0.31 -0.01 0.00 0.00 0.03 0.00 0.03 14 6 -0.05 -0.02 -0.03 0.01 -0.03 0.06 -0.01 -0.02 -0.03 15 6 -0.02 0.00 0.02 0.00 -0.06 0.03 0.19 0.00 0.25 16 6 -0.02 0.00 0.02 0.00 -0.06 -0.03 0.19 0.00 0.25 17 6 -0.05 0.02 -0.03 -0.01 -0.03 -0.06 -0.01 0.02 -0.03 18 1 0.08 -0.04 0.02 0.08 0.00 0.04 0.03 0.01 0.02 19 1 0.08 0.04 0.02 -0.08 0.00 -0.04 0.03 -0.01 0.02 20 1 0.02 0.00 0.06 0.01 -0.08 0.05 0.28 0.00 0.37 21 1 0.02 0.00 0.06 -0.01 -0.08 -0.05 0.28 0.00 0.37 22 8 0.02 0.00 0.02 0.03 -0.02 0.16 -0.23 -0.06 -0.32 23 8 0.02 0.00 0.02 -0.03 -0.02 -0.16 -0.23 0.06 -0.32 4 5 6 A A A Frequencies -- 121.2876 157.2914 179.1692 Red. masses -- 5.3214 5.1013 6.4766 Frc consts -- 0.0461 0.0744 0.1225 IR Inten -- 1.6783 0.2294 3.7935 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.24 0.00 -0.06 0.00 0.12 0.00 2 1 0.00 -0.21 0.00 -0.26 0.00 -0.12 0.00 0.29 0.00 3 1 0.00 0.17 0.00 -0.30 0.00 -0.01 0.00 -0.19 0.00 4 6 0.22 0.01 0.06 -0.17 0.00 -0.03 -0.23 0.16 -0.19 5 1 0.36 -0.01 0.07 -0.20 0.00 -0.05 -0.19 0.16 -0.16 6 6 0.12 0.16 0.02 -0.09 0.00 0.07 -0.10 0.12 -0.08 7 1 0.23 0.25 0.04 -0.04 0.00 0.13 -0.20 0.10 -0.16 8 6 -0.22 0.01 -0.06 -0.17 0.00 -0.03 0.23 0.16 0.19 9 1 -0.36 -0.01 -0.07 -0.20 0.00 -0.05 0.19 0.16 0.16 10 6 -0.12 0.16 -0.02 -0.10 0.00 0.07 0.10 0.12 0.08 11 1 -0.23 0.25 -0.04 -0.04 0.00 0.13 0.20 0.10 0.16 12 6 -0.03 -0.12 0.00 -0.03 0.00 -0.17 0.08 -0.13 0.12 13 6 0.03 -0.12 0.00 -0.03 0.00 -0.17 -0.08 -0.13 -0.12 14 6 0.08 -0.04 0.01 0.08 0.01 -0.03 0.06 -0.09 -0.05 15 6 0.03 0.03 -0.01 0.19 0.00 0.11 0.03 -0.05 -0.03 16 6 -0.03 0.03 0.01 0.19 0.00 0.11 -0.03 -0.05 0.03 17 6 -0.08 -0.04 -0.01 0.08 -0.01 -0.03 -0.06 -0.09 0.05 18 1 -0.01 -0.16 0.04 -0.03 -0.01 -0.17 -0.04 -0.17 0.08 19 1 0.01 -0.16 -0.04 -0.03 0.01 -0.17 0.04 -0.17 -0.08 20 1 0.06 0.07 -0.01 0.29 0.00 0.24 0.06 0.00 -0.04 21 1 -0.06 0.07 0.01 0.29 0.00 0.24 -0.06 0.00 0.04 22 8 0.23 -0.03 0.06 0.12 0.02 0.05 0.15 -0.07 0.05 23 8 -0.23 -0.03 -0.06 0.12 -0.02 0.05 -0.15 -0.07 -0.05 7 8 9 A A A Frequencies -- 255.6648 278.1102 416.6908 Red. masses -- 3.6634 4.3665 8.9533 Frc consts -- 0.1411 0.1990 0.9159 IR Inten -- 1.5032 0.1547 27.2519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 0.00 0.03 0.00 0.09 0.00 0.10 2 1 -0.13 0.00 -0.29 0.00 0.03 0.00 0.14 0.00 0.23 3 1 -0.19 0.00 -0.09 0.00 0.02 0.00 0.22 0.00 0.00 4 6 0.03 0.00 -0.12 -0.01 0.03 0.00 0.00 0.00 0.05 5 1 0.01 0.00 -0.14 -0.02 0.03 0.00 0.03 0.00 0.08 6 6 0.23 0.00 0.12 0.00 0.03 0.00 -0.02 0.01 0.00 7 1 0.42 0.00 0.32 -0.01 0.03 0.00 -0.07 0.00 -0.05 8 6 0.03 0.00 -0.12 0.01 0.03 0.00 0.00 0.00 0.05 9 1 0.01 0.00 -0.14 0.02 0.03 0.00 0.03 0.00 0.08 10 6 0.23 0.00 0.12 0.00 0.03 0.00 -0.02 -0.01 0.00 11 1 0.42 0.00 0.32 0.01 0.03 0.00 -0.07 0.00 -0.05 12 6 -0.04 -0.01 -0.03 -0.03 -0.01 -0.01 0.12 -0.05 -0.13 13 6 -0.04 0.01 -0.03 0.03 -0.01 0.01 0.12 0.05 -0.13 14 6 -0.05 -0.01 0.02 0.11 -0.01 0.11 0.04 0.06 -0.12 15 6 -0.03 0.00 0.03 0.20 0.01 0.26 0.20 -0.02 -0.16 16 6 -0.03 0.00 0.03 -0.20 0.01 -0.26 0.20 0.02 -0.16 17 6 -0.05 0.01 0.02 -0.11 -0.01 -0.11 0.04 -0.06 -0.12 18 1 -0.09 0.00 -0.07 0.00 0.00 -0.01 0.20 0.01 -0.13 19 1 -0.09 0.00 -0.07 0.00 0.00 0.01 0.20 -0.01 -0.13 20 1 -0.02 0.01 0.04 0.37 0.02 0.46 0.24 -0.04 -0.09 21 1 -0.02 -0.01 0.04 -0.37 0.02 -0.46 0.24 0.04 -0.09 22 8 -0.08 -0.01 0.05 -0.04 -0.04 -0.09 -0.32 0.06 0.24 23 8 -0.08 0.01 0.05 0.04 -0.04 0.09 -0.32 -0.06 0.24 10 11 12 A A A Frequencies -- 445.6967 448.2355 475.0568 Red. masses -- 5.4048 7.7205 2.2865 Frc consts -- 0.6326 0.9139 0.3040 IR Inten -- 1.5122 1.1755 0.1364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.11 0.00 0.05 0.18 0.00 0.10 2 1 0.00 -0.08 0.00 0.18 0.00 0.25 0.33 0.00 0.53 3 1 0.00 -0.07 0.00 0.31 0.00 -0.11 0.59 0.00 -0.21 4 6 0.01 -0.06 -0.02 -0.03 0.00 -0.03 -0.08 0.00 -0.04 5 1 0.09 -0.07 0.03 0.00 0.00 -0.01 -0.10 0.00 -0.05 6 6 0.10 -0.03 0.08 0.05 0.00 0.04 0.02 0.00 0.07 7 1 0.20 -0.01 0.16 0.13 0.00 0.13 0.08 0.01 0.13 8 6 -0.01 -0.06 0.02 -0.03 0.00 -0.03 -0.08 0.00 -0.04 9 1 -0.09 -0.07 -0.03 0.00 0.00 -0.01 -0.10 0.00 -0.05 10 6 -0.10 -0.03 -0.08 0.05 0.00 0.04 0.02 0.00 0.07 11 1 -0.20 -0.01 -0.16 0.13 0.00 0.13 0.08 -0.01 0.13 12 6 0.23 -0.07 0.27 -0.17 -0.03 0.08 -0.04 0.01 -0.08 13 6 -0.23 -0.07 -0.27 -0.17 0.03 0.08 -0.04 -0.01 -0.08 14 6 -0.06 0.05 -0.08 -0.07 0.30 -0.03 -0.05 -0.06 -0.05 15 6 0.06 0.08 0.07 0.07 0.03 -0.03 -0.04 0.00 0.02 16 6 -0.06 0.08 -0.07 0.07 -0.03 -0.03 -0.04 0.00 0.02 17 6 0.06 0.05 0.08 -0.07 -0.30 -0.03 -0.05 0.06 -0.05 18 1 0.20 -0.18 0.33 -0.09 0.15 0.00 -0.06 -0.04 -0.07 19 1 -0.20 -0.18 -0.33 -0.09 -0.15 0.00 -0.06 0.04 -0.07 20 1 0.12 0.09 0.15 0.07 -0.17 0.20 0.05 0.04 0.09 21 1 -0.12 0.09 -0.15 0.07 0.17 0.20 0.05 -0.04 0.09 22 8 -0.07 0.07 0.09 0.05 0.33 -0.07 0.04 -0.06 0.01 23 8 0.07 0.07 -0.09 0.05 -0.33 -0.07 0.04 0.06 0.01 13 14 15 A A A Frequencies -- 475.7546 563.1209 589.4403 Red. masses -- 5.0340 2.9116 2.2059 Frc consts -- 0.6713 0.5440 0.4516 IR Inten -- 0.7313 0.3049 0.4630 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 2 1 0.00 -0.03 0.00 0.00 0.11 0.00 0.08 0.00 0.15 3 1 0.00 0.06 0.00 0.00 -0.28 0.00 0.15 0.00 -0.10 4 6 0.03 -0.01 0.02 -0.09 0.02 -0.10 -0.03 -0.01 -0.01 5 1 0.02 -0.01 0.00 -0.08 0.02 -0.07 -0.04 -0.01 -0.02 6 6 -0.02 0.01 -0.03 0.15 0.01 0.18 -0.01 0.00 0.02 7 1 -0.03 0.02 -0.05 0.38 -0.01 0.43 0.02 0.00 0.06 8 6 -0.03 -0.01 -0.02 0.09 0.02 0.10 -0.03 0.01 -0.01 9 1 -0.02 -0.01 0.00 0.08 0.02 0.07 -0.04 0.01 -0.02 10 6 0.02 0.01 0.03 -0.15 0.01 -0.18 -0.01 0.00 0.02 11 1 0.03 0.02 0.05 -0.38 -0.01 -0.43 0.02 0.00 0.06 12 6 -0.19 0.05 0.09 -0.04 0.04 -0.04 -0.05 0.01 -0.06 13 6 0.19 0.05 -0.09 0.04 0.04 0.04 -0.05 -0.01 -0.06 14 6 0.17 -0.01 -0.15 0.05 -0.01 0.01 0.13 0.02 0.16 15 6 0.16 -0.03 -0.13 0.01 -0.04 -0.04 0.04 0.00 -0.01 16 6 -0.16 -0.03 0.13 -0.01 -0.04 0.04 0.04 0.00 -0.01 17 6 -0.17 -0.01 0.15 -0.05 -0.01 -0.01 0.13 -0.02 0.16 18 1 -0.30 -0.15 0.17 -0.09 0.08 -0.09 -0.15 0.01 -0.12 19 1 0.30 -0.15 -0.17 0.09 0.08 0.09 -0.15 -0.01 -0.12 20 1 0.29 0.22 -0.23 0.00 -0.02 -0.06 -0.34 -0.02 -0.50 21 1 -0.29 0.22 0.23 0.00 -0.02 0.06 -0.34 0.02 -0.50 22 8 -0.13 -0.02 0.11 0.01 -0.01 -0.02 -0.04 0.00 -0.04 23 8 0.13 -0.02 -0.11 -0.01 -0.01 0.02 -0.04 0.00 -0.04 16 17 18 A A A Frequencies -- 627.5762 761.1109 772.5316 Red. masses -- 6.0771 3.5168 3.6224 Frc consts -- 1.4102 1.2003 1.2737 IR Inten -- 0.2798 19.4773 0.7865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 2 1 0.00 0.09 0.00 -0.13 0.00 -0.09 0.00 -0.10 0.00 3 1 0.00 -0.11 0.00 -0.24 0.00 0.36 0.00 0.13 0.00 4 6 -0.04 0.02 -0.03 0.00 0.10 -0.01 0.03 0.01 0.01 5 1 0.00 0.03 0.03 -0.04 0.07 -0.16 -0.15 0.01 -0.12 6 6 0.01 0.02 0.03 0.09 0.02 -0.02 0.03 -0.03 -0.01 7 1 0.03 0.01 0.07 -0.23 -0.04 -0.28 -0.01 -0.01 -0.07 8 6 0.04 0.02 0.03 0.00 -0.10 -0.01 -0.03 0.01 -0.01 9 1 0.00 0.03 -0.03 -0.04 -0.07 -0.16 0.15 0.01 0.12 10 6 -0.01 0.02 -0.03 0.09 -0.02 -0.02 -0.03 -0.03 0.01 11 1 -0.03 0.01 -0.07 -0.23 0.04 -0.28 0.01 -0.01 0.07 12 6 -0.03 -0.25 -0.14 0.11 -0.05 -0.14 0.07 0.18 0.07 13 6 0.03 -0.25 0.14 0.11 0.05 -0.14 -0.07 0.18 -0.07 14 6 0.01 -0.04 0.08 0.00 0.06 0.00 0.03 -0.12 0.07 15 6 -0.06 0.30 -0.01 -0.12 0.02 0.12 0.00 0.13 -0.05 16 6 0.06 0.30 0.01 -0.12 -0.02 0.12 0.00 0.13 0.05 17 6 -0.01 -0.04 -0.08 0.00 -0.06 0.00 -0.03 -0.12 -0.07 18 1 -0.07 -0.22 -0.19 -0.02 -0.09 -0.20 0.30 0.34 0.09 19 1 0.07 -0.22 0.19 -0.02 0.09 -0.20 -0.30 0.34 -0.09 20 1 -0.05 0.39 -0.11 -0.23 0.07 -0.06 0.05 0.31 -0.16 21 1 0.05 0.39 0.11 -0.23 -0.07 -0.06 -0.05 0.31 0.16 22 8 -0.15 -0.06 0.08 0.00 0.07 -0.01 0.02 -0.16 -0.01 23 8 0.15 -0.06 -0.08 0.00 -0.07 -0.01 -0.02 -0.16 0.01 19 20 21 A A A Frequencies -- 780.4867 795.3847 805.6183 Red. masses -- 2.3157 6.7732 2.3087 Frc consts -- 0.8311 2.5247 0.8828 IR Inten -- 11.5982 0.0387 1.9918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.15 0.00 0.01 0.00 0.00 0.09 0.00 2 1 -0.09 0.00 -0.08 0.00 -0.11 0.00 0.00 -0.14 0.00 3 1 -0.19 0.00 0.28 0.00 0.15 0.00 0.00 0.18 0.00 4 6 0.00 0.07 -0.04 0.03 0.01 0.01 0.08 0.09 -0.05 5 1 -0.26 0.04 -0.37 -0.11 0.03 -0.05 -0.49 0.13 -0.30 6 6 0.08 0.00 0.01 0.03 -0.02 -0.03 0.13 -0.11 -0.05 7 1 -0.23 -0.02 -0.28 -0.03 0.02 -0.14 0.05 -0.03 -0.22 8 6 0.00 -0.07 -0.04 -0.03 0.01 -0.01 -0.08 0.09 0.05 9 1 -0.26 -0.04 -0.37 0.11 0.03 0.05 0.49 0.13 0.30 10 6 0.08 0.00 0.01 -0.03 -0.02 0.03 -0.13 -0.11 0.05 11 1 -0.23 0.02 -0.28 0.03 0.02 0.14 -0.05 -0.03 0.22 12 6 -0.11 0.03 0.07 0.08 -0.09 0.12 -0.03 -0.03 -0.02 13 6 -0.11 -0.03 0.07 -0.08 -0.09 -0.12 0.03 -0.03 0.02 14 6 0.00 -0.04 0.01 0.27 0.10 0.31 -0.03 0.01 -0.04 15 6 0.09 -0.01 -0.08 -0.07 -0.09 -0.14 0.00 -0.01 0.02 16 6 0.09 0.01 -0.08 0.07 -0.09 0.14 0.00 -0.01 -0.02 17 6 0.00 0.04 0.01 -0.27 0.10 -0.31 0.03 0.01 0.04 18 1 -0.14 0.07 0.02 0.13 -0.11 0.16 0.00 -0.09 0.04 19 1 -0.14 -0.07 0.02 -0.13 -0.11 -0.16 0.00 -0.09 -0.04 20 1 0.11 -0.06 -0.02 -0.21 -0.15 -0.26 0.00 -0.03 0.05 21 1 0.11 0.06 -0.02 0.21 -0.15 0.26 0.00 -0.03 -0.05 22 8 0.00 -0.05 0.00 -0.07 0.07 -0.07 0.00 0.01 0.01 23 8 0.00 0.05 0.00 0.07 0.07 0.07 0.00 0.01 -0.01 22 23 24 A A A Frequencies -- 809.9047 845.5635 853.5562 Red. masses -- 1.7058 1.7289 1.4635 Frc consts -- 0.6592 0.7283 0.6282 IR Inten -- 39.6208 4.8454 4.9447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.12 0.00 -0.10 0.00 -0.02 0.00 0.00 2 1 -0.07 0.00 0.08 0.00 -0.07 0.00 0.00 0.00 0.03 3 1 -0.06 0.00 0.12 0.00 0.13 0.00 0.02 0.00 -0.02 4 6 -0.01 0.10 0.01 -0.01 -0.02 0.08 0.00 0.03 -0.01 5 1 0.32 0.09 0.20 -0.41 -0.07 -0.45 -0.07 0.03 -0.08 6 6 0.01 0.02 -0.10 -0.04 0.08 0.10 0.00 0.00 -0.03 7 1 0.30 -0.14 0.38 -0.21 0.02 -0.01 0.08 -0.05 0.10 8 6 -0.01 -0.10 0.01 0.01 -0.02 -0.08 0.00 -0.03 -0.01 9 1 0.32 -0.09 0.20 0.41 -0.07 0.45 -0.07 -0.03 -0.08 10 6 0.01 -0.02 -0.10 0.04 0.08 -0.10 0.00 0.00 -0.03 11 1 0.30 0.14 0.38 0.21 0.02 0.01 0.08 0.05 0.10 12 6 -0.03 -0.01 0.00 -0.03 -0.02 0.01 -0.02 0.01 0.02 13 6 -0.03 0.01 0.00 0.03 -0.02 -0.01 -0.02 -0.01 0.02 14 6 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.05 -0.01 -0.08 15 6 0.02 0.00 -0.02 -0.02 0.00 0.01 0.06 0.00 0.07 16 6 0.02 0.00 -0.02 0.02 0.00 -0.01 0.06 0.00 0.07 17 6 0.00 0.01 0.00 0.01 0.01 0.00 -0.05 0.01 -0.08 18 1 -0.18 0.02 -0.11 0.10 -0.09 0.13 0.34 -0.06 0.28 19 1 -0.18 -0.02 -0.11 -0.10 -0.09 -0.13 0.34 0.06 0.28 20 1 0.04 -0.01 0.01 -0.03 -0.03 0.03 -0.29 0.00 -0.41 21 1 0.04 0.01 0.01 0.03 -0.03 -0.03 -0.29 0.00 -0.41 22 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.02 23 8 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.02 25 26 27 A A A Frequencies -- 898.2566 917.0360 932.2753 Red. masses -- 1.3999 1.7262 2.5646 Frc consts -- 0.6655 0.8553 1.3133 IR Inten -- 37.3658 4.5040 19.5008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 -0.09 0.00 -0.12 0.00 0.00 0.00 2 1 0.00 0.00 0.12 0.06 0.00 0.29 0.00 -0.02 0.00 3 1 0.08 0.00 -0.06 0.28 0.00 -0.39 0.00 0.15 0.00 4 6 0.01 0.05 -0.01 -0.01 0.13 0.03 0.01 -0.02 0.03 5 1 -0.20 0.03 -0.25 0.09 0.18 0.31 -0.10 -0.02 -0.08 6 6 -0.02 -0.01 -0.03 0.07 0.00 0.02 0.02 0.01 0.04 7 1 0.10 -0.10 0.18 -0.31 -0.12 -0.24 -0.17 0.02 -0.18 8 6 0.01 -0.05 -0.01 -0.01 -0.13 0.03 -0.01 -0.02 -0.03 9 1 -0.20 -0.03 -0.25 0.09 -0.18 0.31 0.10 -0.02 0.08 10 6 -0.02 0.01 -0.03 0.07 0.00 0.02 -0.02 0.01 -0.04 11 1 0.10 0.10 0.18 -0.31 0.12 -0.24 0.17 0.02 0.18 12 6 0.00 0.02 -0.03 -0.01 0.00 0.00 0.16 -0.04 -0.10 13 6 0.00 -0.02 -0.03 -0.01 0.00 0.00 -0.16 -0.04 0.10 14 6 0.06 0.02 0.07 0.00 0.00 0.01 -0.01 0.00 -0.02 15 6 -0.05 0.00 -0.03 0.00 0.00 -0.01 0.14 -0.04 -0.09 16 6 -0.05 0.00 -0.03 0.00 0.00 -0.01 -0.14 -0.04 0.09 17 6 0.06 -0.02 0.07 0.00 0.00 0.01 0.01 0.00 0.02 18 1 0.37 -0.11 0.28 0.06 -0.03 0.06 -0.08 0.23 -0.42 19 1 0.37 0.11 0.28 0.06 0.03 0.06 0.08 0.23 0.42 20 1 0.16 0.02 0.24 0.02 -0.01 0.03 0.23 0.14 -0.16 21 1 0.16 -0.02 0.24 0.02 0.01 0.03 -0.23 0.14 0.16 22 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 23 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 28 29 30 A A A Frequencies -- 968.0195 983.7928 984.0345 Red. masses -- 1.3907 1.7124 1.8463 Frc consts -- 0.7678 0.9765 1.0533 IR Inten -- 12.2308 1.5680 1.3459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.14 0.00 0.21 0.00 -0.09 2 1 0.00 -0.08 0.00 0.00 0.62 0.00 0.03 0.00 -0.59 3 1 0.00 0.06 0.00 0.00 0.48 0.00 -0.23 0.00 0.23 4 6 0.03 0.02 0.02 -0.01 -0.14 -0.02 -0.04 0.09 0.03 5 1 -0.17 0.01 -0.17 -0.04 -0.18 -0.19 -0.32 0.20 0.24 6 6 -0.08 0.00 -0.09 0.02 0.02 -0.02 -0.02 -0.02 0.01 7 1 0.40 -0.09 0.49 0.18 0.20 -0.05 0.01 -0.11 0.13 8 6 -0.03 0.02 -0.02 0.01 -0.14 0.02 -0.04 -0.09 0.03 9 1 0.17 0.01 0.17 0.04 -0.19 0.19 -0.32 -0.20 0.24 10 6 0.08 0.00 0.09 -0.02 0.02 0.02 -0.02 0.02 0.01 11 1 -0.40 -0.09 -0.49 -0.18 0.20 0.05 0.01 0.11 0.13 12 6 0.03 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 13 6 -0.03 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 15 6 0.02 -0.01 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 16 6 -0.02 -0.01 0.02 0.02 0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 18 1 0.05 0.01 -0.02 -0.09 0.01 -0.04 -0.02 -0.03 -0.01 19 1 -0.05 0.01 0.02 0.09 0.01 0.04 -0.02 0.03 -0.01 20 1 0.05 0.03 -0.03 -0.04 -0.02 0.01 0.01 0.00 0.01 21 1 -0.05 0.03 0.03 0.04 -0.02 -0.01 0.01 0.00 0.01 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1001.6030 1025.2593 1029.8064 Red. masses -- 1.3742 1.2704 1.2827 Frc consts -- 0.8123 0.7868 0.8015 IR Inten -- 0.6622 0.3549 0.1152 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.05 0.00 0.01 0.00 0.00 0.02 0.00 2 1 -0.03 0.00 -0.18 0.00 0.08 0.00 0.00 0.16 0.00 3 1 -0.16 0.00 0.19 0.00 -0.03 0.00 0.00 -0.08 0.00 4 6 -0.05 -0.02 -0.06 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 5 1 0.39 -0.04 0.22 0.03 -0.01 0.02 0.06 -0.02 0.03 6 6 0.01 0.02 0.03 0.00 0.00 0.00 0.01 0.00 -0.01 7 1 -0.04 0.15 -0.15 0.01 0.03 -0.03 0.01 0.04 -0.04 8 6 -0.05 0.02 -0.06 0.01 -0.01 0.01 0.01 -0.01 0.02 9 1 0.39 0.04 0.22 -0.03 -0.01 -0.02 -0.06 -0.02 -0.03 10 6 0.01 -0.02 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 11 1 -0.04 -0.15 -0.15 -0.01 0.03 0.03 -0.01 0.04 0.04 12 6 -0.04 -0.02 -0.03 -0.01 0.00 -0.03 -0.02 -0.01 -0.06 13 6 -0.04 0.02 -0.03 0.01 0.00 0.03 0.02 -0.01 0.06 14 6 -0.01 0.00 0.04 -0.01 0.00 0.01 -0.02 0.01 0.00 15 6 0.01 -0.01 -0.02 -0.04 -0.01 -0.09 0.07 -0.02 0.01 16 6 0.01 0.01 -0.02 0.04 -0.01 0.09 -0.07 -0.02 -0.01 17 6 -0.01 0.00 0.04 0.01 0.00 -0.01 0.02 0.01 0.00 18 1 0.23 -0.24 0.27 0.24 -0.04 0.13 0.51 -0.10 0.31 19 1 0.23 0.24 0.27 -0.24 -0.04 -0.13 -0.51 -0.10 -0.31 20 1 0.02 -0.06 0.04 0.42 0.03 0.48 -0.09 0.05 -0.29 21 1 0.02 0.06 0.04 -0.42 0.03 -0.48 0.09 0.05 0.29 22 8 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 23 8 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1077.9331 1098.5433 1104.6621 Red. masses -- 1.5493 1.1950 1.2626 Frc consts -- 1.0606 0.8496 0.9078 IR Inten -- 46.4499 0.0684 19.5069 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.02 0.00 -0.03 0.00 0.03 2 1 0.00 0.00 -0.09 0.00 0.01 0.00 -0.02 0.00 0.08 3 1 -0.04 0.00 0.05 0.00 0.40 0.00 0.00 0.00 0.01 4 6 -0.01 0.02 -0.04 0.03 0.03 -0.06 -0.03 -0.02 0.04 5 1 0.24 -0.01 0.00 0.39 -0.09 -0.32 -0.29 0.07 0.24 6 6 -0.02 0.01 0.03 -0.02 -0.03 0.03 0.05 0.03 -0.05 7 1 -0.10 -0.05 0.01 -0.20 -0.30 0.13 0.30 0.41 -0.20 8 6 -0.01 -0.02 -0.04 -0.03 0.03 0.06 -0.03 0.02 0.04 9 1 0.24 0.01 0.00 -0.39 -0.09 0.32 -0.29 -0.07 0.24 10 6 -0.02 -0.01 0.03 0.02 -0.03 -0.03 0.05 -0.03 -0.05 11 1 -0.10 0.05 0.01 0.20 -0.30 -0.13 0.30 -0.41 -0.20 12 6 -0.04 0.06 0.03 0.00 0.00 0.00 -0.03 0.00 0.00 13 6 -0.04 -0.06 0.03 0.00 0.00 0.00 -0.03 0.00 0.00 14 6 0.08 0.01 -0.05 0.00 0.00 0.00 0.03 0.00 -0.01 15 6 -0.05 0.03 0.03 0.00 0.00 0.00 -0.01 0.01 0.01 16 6 -0.05 -0.03 0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 17 6 0.08 -0.01 -0.05 0.00 0.00 0.00 0.03 0.00 -0.01 18 1 0.21 0.44 -0.07 0.02 0.00 0.01 0.06 0.06 0.02 19 1 0.21 -0.44 -0.07 -0.02 0.00 -0.01 0.06 -0.06 0.02 20 1 0.13 0.36 -0.08 0.00 0.00 0.00 0.07 0.16 -0.03 21 1 0.13 -0.36 -0.08 0.00 0.00 0.00 0.07 -0.16 -0.03 22 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1129.0038 1136.9983 1164.7448 Red. masses -- 2.2794 1.1631 1.1331 Frc consts -- 1.7118 0.8859 0.9057 IR Inten -- 0.4732 4.8103 17.0967 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.06 0.00 -0.06 0.00 0.00 0.00 -0.02 2 1 0.02 0.00 -0.08 0.00 -0.48 0.00 0.01 0.00 -0.01 3 1 0.06 0.00 -0.09 0.00 0.78 0.00 0.02 0.00 -0.03 4 6 0.06 0.13 0.00 -0.07 0.00 -0.03 0.01 0.01 0.01 5 1 0.14 0.06 -0.31 -0.03 0.05 0.22 0.02 -0.02 -0.09 6 6 -0.10 0.14 0.07 0.00 0.00 0.00 -0.01 0.01 0.01 7 1 0.14 0.53 -0.04 0.10 0.12 -0.02 -0.04 -0.04 0.03 8 6 0.06 -0.13 0.00 0.07 0.00 0.03 0.01 -0.01 0.01 9 1 0.14 -0.06 -0.31 0.03 0.05 -0.22 0.02 0.02 -0.09 10 6 -0.10 -0.14 0.07 0.00 0.00 0.00 -0.01 -0.01 0.01 11 1 0.14 -0.53 -0.04 -0.10 0.12 0.02 -0.04 0.04 0.03 12 6 0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.05 0.01 13 6 0.02 -0.01 0.00 0.01 0.00 0.02 -0.01 0.05 0.01 14 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 15 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 16 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 17 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 18 1 -0.05 0.00 -0.04 0.05 -0.02 0.03 -0.21 -0.36 0.10 19 1 -0.05 0.00 -0.04 -0.05 -0.02 -0.03 -0.21 0.36 0.10 20 1 -0.05 -0.10 0.03 -0.01 -0.01 0.01 0.22 0.47 -0.17 21 1 -0.05 0.10 0.03 0.01 -0.01 -0.01 0.22 -0.47 -0.17 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 40 41 42 A A A Frequencies -- 1239.3693 1303.5264 1317.9827 Red. masses -- 2.1098 1.6767 2.7523 Frc consts -- 1.9094 1.6786 2.8168 IR Inten -- 0.7539 1.3477 211.4866 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.21 0.00 0.01 0.00 0.00 2 1 0.00 0.04 0.00 0.00 0.84 0.00 0.00 0.00 -0.03 3 1 0.00 -0.07 0.00 0.00 0.31 0.00 0.02 0.00 -0.02 4 6 0.01 0.00 0.01 0.00 0.06 0.01 -0.01 0.00 0.01 5 1 0.00 0.00 -0.02 -0.08 0.11 0.15 0.03 -0.02 -0.02 6 6 0.00 0.00 0.00 0.05 0.01 -0.04 0.01 0.00 0.00 7 1 -0.01 -0.01 -0.01 -0.04 -0.15 0.03 -0.01 -0.01 0.00 8 6 -0.01 0.00 -0.01 0.00 0.06 -0.01 -0.01 0.00 0.01 9 1 0.00 0.00 0.02 0.08 0.11 -0.15 0.03 0.02 -0.02 10 6 0.00 0.00 0.00 -0.05 0.01 0.04 0.01 0.00 0.00 11 1 0.01 -0.01 0.01 0.04 -0.15 -0.03 -0.01 0.01 0.00 12 6 0.04 -0.02 -0.04 0.00 0.00 0.00 -0.07 -0.02 0.05 13 6 -0.04 -0.02 0.04 0.00 0.00 0.00 -0.07 0.02 0.05 14 6 0.16 0.00 -0.13 0.00 0.00 0.00 0.20 0.01 -0.16 15 6 -0.04 0.03 0.03 0.00 0.00 0.00 -0.06 -0.02 0.04 16 6 0.04 0.03 -0.03 0.00 0.00 0.00 -0.06 0.02 0.04 17 6 -0.16 0.00 0.13 0.00 0.00 0.00 0.20 -0.01 -0.16 18 1 0.34 0.34 -0.11 -0.02 0.00 -0.01 -0.24 -0.34 0.16 19 1 -0.34 0.34 0.11 0.02 0.00 0.01 -0.24 0.34 0.16 20 1 -0.23 -0.35 0.17 0.01 0.01 0.00 -0.24 -0.36 0.18 21 1 0.23 -0.35 -0.17 -0.01 0.01 0.00 -0.24 0.36 0.18 22 8 -0.02 0.00 0.02 0.00 0.00 0.00 -0.03 -0.01 0.02 23 8 0.02 0.00 -0.02 0.00 0.00 0.00 -0.03 0.01 0.02 43 44 45 A A A Frequencies -- 1326.2945 1384.7528 1389.9715 Red. masses -- 1.5941 3.1925 1.5408 Frc consts -- 1.6522 3.6068 1.7539 IR Inten -- 0.4618 18.4007 2.3934 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.06 0.00 -0.11 0.00 0.00 0.00 2 1 0.00 0.04 0.00 0.07 0.00 -0.11 0.00 -0.01 0.00 3 1 0.00 -0.04 0.00 -0.06 0.00 -0.01 0.00 0.01 0.00 4 6 -0.07 0.08 0.09 -0.12 -0.03 0.18 0.00 0.00 -0.01 5 1 0.33 -0.09 -0.34 0.20 -0.25 -0.45 -0.01 0.01 0.01 6 6 0.00 -0.07 -0.01 0.09 0.13 -0.07 0.00 0.00 0.00 7 1 0.27 0.36 -0.18 -0.05 -0.13 0.03 0.01 0.01 0.00 8 6 0.07 0.08 -0.09 -0.12 0.03 0.18 0.00 0.00 0.01 9 1 -0.33 -0.09 0.34 0.20 0.25 -0.45 0.01 0.01 -0.01 10 6 0.00 -0.07 0.01 0.09 -0.13 -0.07 0.00 0.00 0.00 11 1 -0.27 0.36 0.18 -0.05 0.13 0.03 -0.01 0.01 0.00 12 6 0.00 0.00 0.00 -0.04 -0.11 -0.01 -0.07 -0.07 0.06 13 6 0.00 0.00 0.00 -0.04 0.11 -0.01 0.07 -0.07 -0.06 14 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.05 0.04 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.05 -0.05 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 18 1 -0.02 0.00 -0.01 0.18 0.17 -0.08 0.19 0.49 -0.15 19 1 0.02 0.00 0.01 0.18 -0.17 -0.08 -0.19 0.49 0.15 20 1 0.01 0.01 0.00 0.00 -0.01 0.01 0.16 0.37 -0.12 21 1 -0.01 0.01 0.00 0.00 0.01 0.01 -0.16 0.37 0.12 22 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.04 0.00 23 8 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.04 0.00 46 47 48 A A A Frequencies -- 1402.3962 1464.4334 1492.9698 Red. masses -- 2.2056 3.3629 1.6511 Frc consts -- 2.5557 4.2491 2.1683 IR Inten -- 0.0061 7.5303 14.7416 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 -0.04 0.02 0.00 -0.06 2 1 0.00 0.00 0.00 0.01 0.00 -0.11 0.23 0.00 0.58 3 1 0.00 -0.02 0.00 0.01 0.00 -0.04 -0.50 0.00 0.36 4 6 0.00 0.00 0.01 -0.11 0.03 0.09 0.01 -0.03 -0.02 5 1 0.00 -0.01 -0.01 0.29 -0.13 -0.27 -0.12 0.02 0.11 6 6 0.01 0.00 0.00 0.04 -0.10 -0.03 0.01 0.13 -0.01 7 1 -0.01 -0.02 0.00 0.19 0.13 -0.15 -0.14 -0.12 0.12 8 6 0.00 0.00 -0.01 -0.11 -0.03 0.09 0.01 0.03 -0.02 9 1 0.00 -0.01 0.01 0.29 0.13 -0.27 -0.12 -0.02 0.11 10 6 -0.01 0.00 0.00 0.04 0.10 -0.03 0.01 -0.13 -0.01 11 1 0.01 -0.02 0.00 0.19 -0.13 -0.15 -0.14 0.12 0.12 12 6 0.08 0.05 -0.08 0.06 0.26 -0.01 0.01 0.09 -0.01 13 6 -0.08 0.05 0.08 0.06 -0.26 -0.01 0.01 -0.09 -0.01 14 6 0.09 0.00 -0.06 -0.02 -0.01 0.00 0.00 -0.01 0.00 15 6 -0.12 -0.07 0.09 0.01 0.03 0.00 0.00 0.01 0.00 16 6 0.12 -0.07 -0.09 0.01 -0.03 0.00 0.00 -0.01 0.00 17 6 -0.09 0.00 0.06 -0.02 0.01 0.00 0.00 0.01 0.00 18 1 -0.06 -0.34 0.10 -0.27 -0.22 0.14 -0.07 -0.07 0.06 19 1 0.06 -0.34 -0.10 -0.27 0.22 0.14 -0.07 0.07 0.06 20 1 0.17 0.51 -0.14 0.00 0.02 0.00 -0.01 0.00 0.01 21 1 -0.17 0.51 0.14 0.00 -0.02 0.00 -0.01 0.00 0.01 22 8 -0.01 0.00 0.00 -0.01 0.04 0.00 0.00 0.02 0.00 23 8 0.01 0.00 0.00 -0.01 -0.04 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1508.2606 1510.3425 1672.2716 Red. masses -- 1.6914 3.1759 7.8818 Frc consts -- 2.2670 4.2685 12.9864 IR Inten -- 2.7348 15.2423 28.5660 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.08 0.00 0.04 0.00 0.00 0.00 0.00 2 1 0.25 0.00 0.60 0.00 -0.33 0.00 0.01 0.00 0.03 3 1 -0.48 0.00 0.32 0.00 -0.08 0.00 -0.01 0.00 0.00 4 6 -0.01 0.05 0.01 -0.14 -0.04 0.12 0.01 0.00 0.00 5 1 0.13 0.00 -0.12 0.11 -0.18 -0.14 -0.01 0.00 -0.01 6 6 -0.02 -0.13 0.01 0.18 0.09 -0.14 0.00 -0.01 0.00 7 1 0.15 0.14 -0.11 -0.14 -0.50 0.10 0.01 0.00 0.00 8 6 -0.01 -0.05 0.01 0.14 -0.04 -0.12 0.01 0.00 0.00 9 1 0.13 0.00 -0.12 -0.11 -0.18 0.14 -0.01 0.00 -0.01 10 6 -0.02 0.13 0.01 -0.18 0.09 0.14 0.00 0.01 0.00 11 1 0.15 -0.14 -0.11 0.14 -0.50 -0.10 0.01 0.00 0.00 12 6 -0.01 -0.08 0.01 -0.02 0.00 0.00 0.00 -0.03 0.00 13 6 -0.01 0.08 0.01 0.02 0.00 0.00 0.00 0.03 0.00 14 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.10 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 0.52 -0.04 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 -0.52 -0.04 17 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.10 0.00 18 1 0.05 0.05 -0.05 0.02 0.02 0.01 0.03 0.01 -0.02 19 1 0.05 -0.05 -0.05 -0.02 0.02 -0.01 0.03 -0.01 -0.02 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.34 -0.11 0.26 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.34 0.11 0.26 22 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.13 0.02 23 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.13 0.02 52 53 54 A A A Frequencies -- 1740.9449 1741.1540 3021.4580 Red. masses -- 10.7909 9.8911 1.0729 Frc consts -- 19.2699 17.6673 5.7711 IR Inten -- 387.5437 71.9107 12.5955 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 -0.04 0.00 -0.07 2 1 0.00 -0.01 0.00 0.01 0.00 0.02 -0.13 0.00 0.02 3 1 0.00 0.02 0.00 -0.01 0.00 0.01 0.60 0.00 0.78 4 6 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.04 -0.01 0.02 -0.04 -0.01 -0.02 0.01 0.01 -0.01 6 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 8 6 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 -0.04 -0.01 -0.02 -0.04 0.01 -0.02 0.01 -0.01 -0.01 10 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 12 6 -0.01 -0.06 0.01 0.02 0.07 0.00 0.00 0.00 0.00 13 6 0.01 -0.06 -0.01 0.02 -0.08 0.00 0.00 0.00 0.00 14 6 -0.05 0.52 -0.04 -0.05 0.49 -0.03 0.00 0.00 0.00 15 6 0.00 -0.05 0.00 -0.01 -0.17 0.02 0.00 0.00 0.00 16 6 0.00 -0.05 0.00 -0.01 0.17 0.02 0.00 0.00 0.00 17 6 0.05 0.53 0.04 -0.05 -0.49 -0.03 0.00 0.00 0.00 18 1 0.10 0.18 -0.07 -0.10 -0.17 0.06 0.00 0.00 0.00 19 1 -0.10 0.18 0.07 -0.11 0.17 0.06 0.00 0.00 0.00 20 1 0.10 0.18 -0.08 0.16 0.20 -0.14 0.00 0.00 0.00 21 1 -0.10 0.18 0.08 0.16 -0.20 -0.14 0.00 0.00 0.00 22 8 0.03 -0.34 0.02 0.03 -0.30 0.02 0.00 0.00 0.00 23 8 -0.03 -0.34 -0.02 0.03 0.30 0.02 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3165.4644 3192.1042 3210.5809 Red. masses -- 1.0890 1.0868 1.0984 Frc consts -- 6.4289 6.5246 6.6708 IR Inten -- 4.0023 3.0120 12.1573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.94 0.00 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.06 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.04 0.01 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 1 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 0.00 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 0.04 -0.03 -0.03 -0.04 0.04 0.03 16 6 0.00 0.00 0.00 -0.04 -0.03 0.03 -0.04 -0.04 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.03 -0.04 19 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.03 -0.04 20 1 0.00 0.00 0.00 -0.48 0.37 0.35 0.48 -0.38 -0.35 21 1 0.00 0.00 0.00 0.48 0.37 -0.35 0.48 0.38 -0.35 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3214.0456 3216.1791 3226.3209 Red. masses -- 1.0880 1.0869 1.0925 Frc consts -- 6.6220 6.6238 6.7000 IR Inten -- 3.3319 1.2033 4.2164 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 0.00 -0.02 0.00 0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 5 1 0.00 -0.02 0.00 -0.05 -0.27 0.06 -0.04 -0.19 0.04 6 6 0.00 0.00 0.00 0.03 -0.03 -0.03 0.01 -0.01 -0.01 7 1 -0.02 0.02 0.01 -0.38 0.37 0.37 -0.11 0.11 0.11 8 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 9 1 0.00 -0.02 0.00 0.05 -0.27 -0.06 -0.04 0.19 0.04 10 6 0.00 0.00 0.00 -0.03 -0.03 0.03 0.01 0.01 -0.01 11 1 0.02 0.02 -0.01 0.38 0.37 -0.37 -0.11 -0.11 0.11 12 6 0.03 -0.03 -0.05 0.00 0.00 0.00 0.02 -0.03 -0.04 13 6 -0.03 -0.03 0.05 0.00 0.00 0.00 0.02 0.03 -0.04 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 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.31 0.35 0.53 0.02 -0.02 -0.02 -0.29 0.32 0.48 19 1 0.31 0.35 -0.53 -0.02 -0.02 0.02 -0.29 -0.32 0.48 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3228.0696 3237.0036 3243.7867 Red. masses -- 1.0922 1.0952 1.1035 Frc consts -- 6.7053 6.7613 6.8413 IR Inten -- 3.9521 5.7646 5.8189 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 0.04 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 -0.02 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 4 6 -0.01 -0.04 0.01 -0.01 -0.05 0.01 -0.01 -0.04 0.01 5 1 0.08 0.45 -0.11 0.11 0.62 -0.15 0.09 0.47 -0.11 6 6 -0.02 0.03 0.02 0.02 -0.01 -0.02 0.03 -0.03 -0.03 7 1 0.26 -0.26 -0.25 -0.17 0.16 0.16 -0.29 0.29 0.29 8 6 -0.01 0.04 0.01 0.01 -0.05 -0.01 -0.01 0.04 0.01 9 1 0.08 -0.45 -0.11 -0.11 0.62 0.15 0.09 -0.47 -0.11 10 6 -0.02 -0.03 0.02 -0.02 -0.01 0.02 0.03 0.03 -0.03 11 1 0.26 0.26 -0.25 0.17 0.16 -0.16 -0.29 -0.29 0.29 12 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.01 -0.02 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 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.14 0.21 0.00 0.01 0.01 0.00 0.00 0.00 19 1 -0.12 -0.14 0.21 0.00 0.01 -0.01 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1605.710822035.222943050.97036 X 0.99985 0.00000 -0.01723 Y 0.00000 1.00000 0.00000 Z 0.01723 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05394 0.04256 0.02839 Rotational constants (GHZ): 1.12395 0.88675 0.59153 1 imaginary frequencies ignored. Zero-point vibrational energy 475731.9 (Joules/Mol) 113.70265 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.25 140.78 174.51 226.31 257.78 (Kelvin) 367.84 400.14 599.52 641.26 644.91 683.50 684.50 810.20 848.07 902.94 1095.07 1111.50 1122.94 1144.38 1159.10 1165.27 1216.58 1228.08 1292.39 1319.41 1341.33 1392.76 1415.46 1415.80 1441.08 1475.12 1481.66 1550.90 1580.56 1589.36 1624.38 1635.88 1675.81 1783.17 1875.48 1896.28 1908.24 1992.35 1999.86 2017.73 2106.99 2148.05 2170.05 2173.04 2406.02 2504.83 2505.13 4347.20 4554.39 4592.72 4619.30 4624.29 4627.36 4641.95 4644.47 4657.32 4667.08 Zero-point correction= 0.181197 (Hartree/Particle) Thermal correction to Energy= 0.191429 Thermal correction to Enthalpy= 0.192373 Thermal correction to Gibbs Free Energy= 0.145228 Sum of electronic and zero-point Energies= -575.345338 Sum of electronic and thermal Energies= -575.335106 Sum of electronic and thermal Enthalpies= -575.334162 Sum of electronic and thermal Free Energies= -575.381307 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.123 40.774 99.225 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.679 Vibrational 118.346 34.813 27.176 Vibration 1 0.600 1.963 3.905 Vibration 2 0.603 1.951 3.497 Vibration 3 0.609 1.931 3.080 Vibration 4 0.621 1.894 2.582 Vibration 5 0.629 1.868 2.337 Vibration 6 0.666 1.753 1.691 Vibration 7 0.679 1.714 1.545 Vibration 8 0.780 1.434 0.903 Vibration 9 0.805 1.370 0.809 Vibration 10 0.807 1.365 0.801 Vibration 11 0.832 1.305 0.724 Vibration 12 0.832 1.304 0.722 Vibration 13 0.919 1.111 0.518 Vibration 14 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.158484D-66 -66.800015 -153.812719 Total V=0 0.350352D+17 16.544505 38.095131 Vib (Bot) 0.155327D-80 -80.808754 -186.069032 Vib (Bot) 1 0.259374D+01 0.413926 0.953100 Vib (Bot) 2 0.209826D+01 0.321860 0.741110 Vib (Bot) 3 0.168440D+01 0.226444 0.521407 Vib (Bot) 4 0.128636D+01 0.109361 0.251813 Vib (Bot) 5 0.112133D+01 0.049734 0.114518 Vib (Bot) 6 0.761321D+00 -0.118432 -0.272700 Vib (Bot) 7 0.692003D+00 -0.159892 -0.368166 Vib (Bot) 8 0.422453D+00 -0.374221 -0.861676 Vib (Bot) 9 0.386103D+00 -0.413297 -0.951651 Vib (Bot) 10 0.383130D+00 -0.416653 -0.959380 Vib (Bot) 11 0.353545D+00 -0.451555 -1.039744 Vib (Bot) 12 0.352817D+00 -0.452450 -1.041806 Vib (Bot) 13 0.275162D+00 -0.560411 -1.290394 Vib (Bot) 14 0.256072D+00 -0.591638 -1.362297 Vib (V=0) 0.343373D+03 2.535766 5.838817 Vib (V=0) 1 0.314149D+01 0.497136 1.144698 Vib (V=0) 2 0.265701D+01 0.424394 0.977203 Vib (V=0) 3 0.225704D+01 0.353539 0.814054 Vib (V=0) 4 0.188011D+01 0.274184 0.631331 Vib (V=0) 5 0.172776D+01 0.237483 0.546824 Vib (V=0) 6 0.141083D+01 0.149474 0.344178 Vib (V=0) 7 0.135374D+01 0.131534 0.302869 Vib (V=0) 8 0.115457D+01 0.062422 0.143731 Vib (V=0) 9 0.113172D+01 0.053741 0.123742 Vib (V=0) 10 0.112991D+01 0.053045 0.122140 Vib (V=0) 11 0.111237D+01 0.046248 0.106491 Vib (V=0) 12 0.111195D+01 0.046084 0.106113 Vib (V=0) 13 0.107071D+01 0.029673 0.068326 Vib (V=0) 14 0.106176D+01 0.026026 0.059927 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.113033D+07 6.053205 13.938020 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002843 -0.000000039 0.000000406 2 1 0.000001018 0.000000019 0.000000323 3 1 -0.000000422 -0.000000009 0.000001604 4 6 0.000002273 0.000000129 -0.000001523 5 1 -0.000000214 0.000000737 0.000000337 6 6 -0.000000110 0.000001679 -0.000000656 7 1 -0.000000581 0.000000783 -0.000001270 8 6 0.000001948 0.000000013 -0.000001258 9 1 -0.000000212 -0.000000755 0.000000240 10 6 -0.000000026 -0.000001745 -0.000000430 11 1 -0.000000612 -0.000000775 -0.000001277 12 6 -0.000000918 0.000001211 0.000000646 13 6 -0.000000507 -0.000001262 0.000000471 14 6 0.000000701 -0.000000160 0.000000280 15 6 -0.000000383 -0.000000292 0.000000343 16 6 -0.000000406 0.000000381 0.000000299 17 6 0.000000766 0.000000265 0.000000372 18 1 0.000000114 0.000000240 -0.000000622 19 1 0.000000158 -0.000000220 -0.000000581 20 1 0.000000193 -0.000000307 0.000000822 21 1 0.000000197 0.000000275 0.000000826 22 8 -0.000000051 0.000000037 0.000000297 23 8 -0.000000084 -0.000000205 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002843 RMS 0.000000832 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002452 RMS 0.000000441 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02478 0.00309 0.00426 0.00559 0.00846 Eigenvalues --- 0.01199 0.01275 0.01421 0.01521 0.01723 Eigenvalues --- 0.01945 0.02129 0.02200 0.02641 0.02789 Eigenvalues --- 0.02945 0.03347 0.03601 0.03699 0.04164 Eigenvalues --- 0.04238 0.04669 0.04955 0.05045 0.05361 Eigenvalues --- 0.06542 0.06646 0.07104 0.08123 0.08669 Eigenvalues --- 0.10251 0.10423 0.10980 0.11822 0.14488 Eigenvalues --- 0.15472 0.15729 0.17591 0.20472 0.21771 Eigenvalues --- 0.22861 0.24840 0.26072 0.28555 0.30506 Eigenvalues --- 0.30615 0.31474 0.32593 0.33679 0.35538 Eigenvalues --- 0.36169 0.36238 0.36552 0.36620 0.36631 Eigenvalues --- 0.36808 0.36839 0.36971 0.39307 0.43812 Eigenvalues --- 0.55825 0.80947 0.81118 Eigenvectors required to have negative eigenvalues: R12 R7 D58 D60 D8 1 -0.57793 -0.57793 0.14332 -0.14332 0.14236 D17 D73 D67 R14 D14 1 -0.14236 -0.11121 0.11121 0.10950 -0.10495 Angle between quadratic step and forces= 78.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05907 0.00000 0.00000 0.00000 0.00000 2.05908 R2 2.08355 0.00000 0.00000 0.00000 0.00000 2.08355 R3 2.85153 0.00000 0.00000 0.00000 0.00000 2.85153 R4 2.85153 0.00000 0.00000 0.00000 0.00000 2.85153 R5 2.04954 0.00000 0.00000 0.00000 0.00000 2.04955 R6 2.65684 0.00000 0.00000 0.00000 0.00000 2.65684 R7 4.20695 0.00000 0.00000 0.00001 0.00001 4.20696 R8 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R9 2.64420 0.00000 0.00000 0.00001 0.00001 2.64421 R10 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R11 2.65684 0.00000 0.00000 0.00000 0.00000 2.65684 R12 4.20691 0.00000 0.00000 0.00005 0.00005 4.20696 R13 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R14 2.66701 0.00000 0.00000 0.00000 0.00000 2.66701 R15 2.80125 0.00000 0.00000 0.00000 0.00000 2.80125 R16 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R17 2.80125 0.00000 0.00000 0.00000 0.00000 2.80125 R18 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R19 2.81739 0.00000 0.00000 0.00000 0.00000 2.81739 R20 2.32035 0.00000 0.00000 0.00000 0.00000 2.32035 R21 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R22 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R23 2.81739 0.00000 0.00000 0.00000 0.00000 2.81739 R24 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R25 2.32035 0.00000 0.00000 0.00000 0.00000 2.32035 A1 1.87693 0.00000 0.00000 -0.00001 -0.00001 1.87692 A2 2.03131 0.00000 0.00000 -0.00001 -0.00001 2.03130 A3 2.03131 0.00000 0.00000 -0.00001 -0.00001 2.03130 A4 1.88549 0.00000 0.00000 0.00001 0.00001 1.88550 A5 1.88549 0.00000 0.00000 0.00001 0.00001 1.88550 A6 1.74407 0.00000 0.00000 0.00000 0.00000 1.74407 A7 2.15857 0.00000 0.00000 0.00000 0.00000 2.15857 A8 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A9 1.59618 0.00000 0.00000 0.00001 0.00001 1.59618 A10 2.17517 0.00000 0.00000 0.00000 0.00000 2.17517 A11 1.78852 0.00000 0.00000 0.00000 0.00000 1.78852 A12 1.70823 0.00000 0.00000 0.00000 0.00000 1.70822 A13 2.18447 0.00000 0.00000 0.00000 0.00000 2.18447 A14 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A15 2.18946 0.00000 0.00000 0.00000 0.00000 2.18946 A16 2.15857 0.00000 0.00000 0.00000 0.00000 2.15857 A17 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A18 1.59619 0.00000 0.00000 0.00000 0.00000 1.59618 A19 2.17517 0.00000 0.00000 0.00000 0.00000 2.17517 A20 1.78852 0.00000 0.00000 0.00000 0.00000 1.78852 A21 1.70823 0.00000 0.00000 -0.00001 -0.00001 1.70822 A22 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A23 2.18946 0.00000 0.00000 0.00000 0.00000 2.18946 A24 2.18447 0.00000 0.00000 0.00000 0.00000 2.18447 A25 1.77418 0.00000 0.00000 0.00000 0.00000 1.77418 A26 1.72687 0.00000 0.00000 0.00000 0.00000 1.72687 A27 1.62979 0.00000 0.00000 0.00000 0.00000 1.62979 A28 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A29 2.09602 0.00000 0.00000 0.00000 0.00000 2.09602 A30 1.98028 0.00000 0.00000 0.00000 0.00000 1.98028 A31 1.77419 0.00000 0.00000 -0.00001 -0.00001 1.77418 A32 1.72687 0.00000 0.00000 0.00000 0.00000 1.72687 A33 1.62979 0.00000 0.00000 -0.00001 -0.00001 1.62979 A34 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A35 2.09601 0.00000 0.00000 0.00000 0.00000 2.09602 A36 1.98027 0.00000 0.00000 0.00000 0.00000 1.98028 A37 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A38 2.13945 0.00000 0.00000 0.00000 0.00000 2.13945 A39 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A40 2.12751 0.00000 0.00000 0.00000 0.00000 2.12751 A41 2.01722 0.00000 0.00000 0.00000 0.00000 2.01722 A42 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 A43 2.12751 0.00000 0.00000 0.00000 0.00000 2.12751 A44 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 A45 2.01722 0.00000 0.00000 0.00000 0.00000 2.01722 A46 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A47 2.13946 0.00000 0.00000 0.00000 0.00000 2.13945 A48 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 D1 -0.86787 0.00000 0.00000 -0.00002 -0.00002 -0.86790 D2 2.70489 0.00000 0.00000 -0.00002 -0.00002 2.70487 D3 0.98315 0.00000 0.00000 -0.00001 -0.00001 0.98313 D4 1.24425 0.00000 0.00000 -0.00003 -0.00003 1.24423 D5 -1.46617 0.00000 0.00000 -0.00002 -0.00002 -1.46619 D6 3.09527 0.00000 0.00000 -0.00002 -0.00002 3.09525 D7 -3.07030 0.00000 0.00000 -0.00001 -0.00001 -3.07031 D8 0.50246 0.00000 0.00000 0.00000 0.00000 0.50246 D9 -1.21928 0.00000 0.00000 0.00000 0.00000 -1.21928 D10 0.86789 0.00000 0.00000 0.00001 0.00001 0.86789 D11 -2.70489 0.00000 0.00000 0.00002 0.00002 -2.70487 D12 -0.98314 0.00000 0.00000 0.00001 0.00001 -0.98313 D13 -1.24424 0.00000 0.00000 0.00001 0.00001 -1.24423 D14 1.46617 0.00000 0.00000 0.00002 0.00002 1.46619 D15 -3.09526 0.00000 0.00000 0.00001 0.00001 -3.09525 D16 3.07031 0.00000 0.00000 0.00000 0.00000 3.07031 D17 -0.50246 0.00000 0.00000 0.00001 0.00001 -0.50246 D18 1.21928 0.00000 0.00000 -0.00001 -0.00001 1.21928 D19 2.94069 0.00000 0.00000 0.00000 0.00000 2.94069 D20 -0.33362 0.00000 0.00000 0.00000 0.00000 -0.33362 D21 0.23548 0.00000 0.00000 0.00001 0.00001 0.23549 D22 -3.03883 0.00000 0.00000 0.00001 0.00001 -3.03882 D23 -1.70414 0.00000 0.00000 0.00001 0.00001 -1.70414 D24 1.30473 0.00000 0.00000 0.00001 0.00001 1.30474 D25 0.66447 0.00000 0.00000 0.00000 0.00000 0.66447 D26 -1.49860 0.00000 0.00000 0.00000 0.00000 -1.49860 D27 2.78801 0.00000 0.00000 0.00000 0.00000 2.78802 D28 2.84631 0.00000 0.00000 0.00000 0.00000 2.84631 D29 0.68324 0.00000 0.00000 0.00000 0.00000 0.68324 D30 -1.31333 0.00000 0.00000 0.00000 0.00000 -1.31333 D31 -1.19972 0.00000 0.00000 0.00000 0.00000 -1.19972 D32 2.92039 0.00000 0.00000 0.00000 0.00000 2.92039 D33 0.92382 0.00000 0.00000 0.00000 0.00000 0.92382 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.00840 0.00000 0.00000 0.00000 0.00000 -3.00840 D36 3.00840 0.00000 0.00000 0.00000 0.00000 3.00840 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.33362 0.00000 0.00000 -0.00001 -0.00001 0.33362 D39 -2.94069 0.00000 0.00000 0.00000 0.00000 -2.94069 D40 3.03882 0.00000 0.00000 0.00000 0.00000 3.03882 D41 -0.23549 0.00000 0.00000 0.00001 0.00001 -0.23549 D42 -1.30474 0.00000 0.00000 0.00000 0.00000 -1.30474 D43 1.70413 0.00000 0.00000 0.00000 0.00000 1.70414 D44 -0.66448 0.00000 0.00000 0.00000 0.00000 -0.66447 D45 1.49860 0.00000 0.00000 0.00000 0.00000 1.49860 D46 -2.78802 0.00000 0.00000 0.00000 0.00000 -2.78802 D47 -2.84631 0.00000 0.00000 0.00000 0.00000 -2.84631 D48 -0.68324 0.00000 0.00000 0.00000 0.00000 -0.68324 D49 1.31333 0.00000 0.00000 0.00000 0.00000 1.31333 D50 1.19972 0.00000 0.00000 0.00000 0.00000 1.19972 D51 -2.92040 0.00000 0.00000 0.00000 0.00000 -2.92039 D52 -0.92383 0.00000 0.00000 0.00000 0.00000 -0.92382 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.88200 0.00000 0.00000 0.00000 0.00000 -1.88200 D55 1.76105 0.00000 0.00000 -0.00001 -0.00001 1.76103 D56 1.88200 0.00000 0.00000 0.00000 0.00000 1.88200 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.64014 0.00000 0.00000 -0.00001 -0.00001 -2.64015 D59 -1.76103 0.00000 0.00000 0.00000 0.00000 -1.76103 D60 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 1.79914 0.00000 0.00000 0.00000 0.00000 1.79914 D63 -1.35953 0.00000 0.00000 0.00000 0.00000 -1.35952 D64 -0.10846 0.00000 0.00000 0.00000 0.00000 -0.10846 D65 3.01606 0.00000 0.00000 0.00000 0.00000 3.01606 D66 -2.77949 0.00000 0.00000 0.00000 0.00000 -2.77949 D67 0.34502 0.00000 0.00000 0.00000 0.00000 0.34502 D68 -1.79915 0.00000 0.00000 0.00000 0.00000 -1.79914 D69 1.35952 0.00000 0.00000 0.00000 0.00000 1.35953 D70 0.10846 0.00000 0.00000 0.00000 0.00000 0.10846 D71 -3.01606 0.00000 0.00000 0.00000 0.00000 -3.01606 D72 2.77948 0.00000 0.00000 0.00001 0.00001 2.77950 D73 -0.34504 0.00000 0.00000 0.00001 0.00001 -0.34502 D74 -0.10999 0.00000 0.00000 0.00000 0.00000 -0.10999 D75 3.06307 0.00000 0.00000 0.00000 0.00000 3.06307 D76 3.01496 0.00000 0.00000 0.00000 0.00000 3.01496 D77 -0.09517 0.00000 0.00000 0.00000 0.00000 -0.09516 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -3.10794 0.00000 0.00000 0.00000 0.00000 -3.10793 D80 3.10793 0.00000 0.00000 0.00000 0.00000 3.10793 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 0.10999 0.00000 0.00000 0.00000 0.00000 0.10999 D83 -3.01496 0.00000 0.00000 0.00000 0.00000 -3.01496 D84 -3.06307 0.00000 0.00000 0.00000 0.00000 -3.06307 D85 0.09517 0.00000 0.00000 0.00000 0.00000 0.09516 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-4.786874D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1026 -DE/DX = 0.0 ! ! R3 R(1,4) 1.509 -DE/DX = 0.0 ! ! R4 R(1,8) 1.509 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0846 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4059 -DE/DX = 0.0 ! ! R7 R(4,12) 2.2262 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R9 R(6,10) 1.3993 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0846 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4059 -DE/DX = 0.0 ! ! R12 R(8,13) 2.2262 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0849 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4113 -DE/DX = 0.0 ! ! R15 R(12,17) 1.4824 -DE/DX = 0.0 ! ! R16 R(12,18) 1.0838 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4824 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0838 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4909 -DE/DX = 0.0 ! ! R20 R(14,22) 1.2279 -DE/DX = 0.0 ! ! R21 R(15,16) 1.3439 -DE/DX = 0.0 ! ! R22 R(15,20) 1.0872 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4909 -DE/DX = 0.0 ! ! R24 R(16,21) 1.0872 -DE/DX = 0.0 ! ! R25 R(17,23) 1.2279 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5402 -DE/DX = 0.0 ! ! A2 A(2,1,4) 116.3855 -DE/DX = 0.0 ! ! A3 A(2,1,8) 116.3854 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.0304 -DE/DX = 0.0 ! ! A5 A(3,1,8) 108.0304 -DE/DX = 0.0 ! ! A6 A(4,1,8) 99.9279 -DE/DX = 0.0 ! ! A7 A(1,4,5) 123.6772 -DE/DX = 0.0 ! ! A8 A(1,4,6) 106.4339 -DE/DX = 0.0 ! ! A9 A(1,4,12) 91.4542 -DE/DX = 0.0 ! ! A10 A(5,4,6) 124.6283 -DE/DX = 0.0 ! ! A11 A(5,4,12) 102.4748 -DE/DX = 0.0 ! ! A12 A(6,4,12) 97.8742 -DE/DX = 0.0 ! ! A13 A(4,6,7) 125.1607 -DE/DX = 0.0 ! ! A14 A(4,6,10) 108.9125 -DE/DX = 0.0 ! ! A15 A(7,6,10) 125.447 -DE/DX = 0.0 ! ! A16 A(1,8,9) 123.677 -DE/DX = 0.0 ! ! A17 A(1,8,10) 106.4338 -DE/DX = 0.0 ! ! A18 A(1,8,13) 91.4548 -DE/DX = 0.0 ! ! A19 A(9,8,10) 124.6282 -DE/DX = 0.0 ! ! A20 A(9,8,13) 102.4748 -DE/DX = 0.0 ! ! A21 A(10,8,13) 97.8746 -DE/DX = 0.0 ! ! A22 A(6,10,8) 108.9125 -DE/DX = 0.0 ! ! A23 A(6,10,11) 125.447 -DE/DX = 0.0 ! ! A24 A(8,10,11) 125.1607 -DE/DX = 0.0 ! ! A25 A(4,12,13) 101.6528 -DE/DX = 0.0 ! ! A26 A(4,12,17) 98.9425 -DE/DX = 0.0 ! ! A27 A(4,12,18) 93.38 -DE/DX = 0.0 ! ! A28 A(13,12,17) 120.5773 -DE/DX = 0.0 ! ! A29 A(13,12,18) 120.0928 -DE/DX = 0.0 ! ! A30 A(17,12,18) 113.4615 -DE/DX = 0.0 ! ! A31 A(8,13,12) 101.6534 -DE/DX = 0.0 ! ! A32 A(8,13,14) 98.9425 -DE/DX = 0.0 ! ! A33 A(8,13,19) 93.3803 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.5772 -DE/DX = 0.0 ! ! A35 A(12,13,19) 120.0927 -DE/DX = 0.0 ! ! A36 A(14,13,19) 113.4613 -DE/DX = 0.0 ! ! A37 A(13,14,15) 117.2211 -DE/DX = 0.0 ! ! A38 A(13,14,22) 122.5817 -DE/DX = 0.0 ! ! A39 A(15,14,22) 120.19 -DE/DX = 0.0 ! ! A40 A(14,15,16) 121.8976 -DE/DX = 0.0 ! ! A41 A(14,15,20) 115.5783 -DE/DX = 0.0 ! ! A42 A(16,15,20) 122.4984 -DE/DX = 0.0 ! ! A43 A(15,16,17) 121.8976 -DE/DX = 0.0 ! ! A44 A(15,16,21) 122.4984 -DE/DX = 0.0 ! ! A45 A(17,16,21) 115.5782 -DE/DX = 0.0 ! ! A46 A(12,17,16) 117.2211 -DE/DX = 0.0 ! ! A47 A(12,17,23) 122.5818 -DE/DX = 0.0 ! ! A48 A(16,17,23) 120.1899 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -49.7255 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 154.9785 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) 56.3302 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 71.2903 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -84.0056 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 177.3461 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -175.9151 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 28.7889 -DE/DX = 0.0 ! ! D9 D(8,1,4,12) -69.8594 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 49.7263 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -154.9786 -DE/DX = 0.0 ! ! D12 D(2,1,8,13) -56.3298 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -71.2895 -DE/DX = 0.0 ! ! D14 D(3,1,8,10) 84.0056 -DE/DX = 0.0 ! ! D15 D(3,1,8,13) -177.3456 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) 175.9159 -DE/DX = 0.0 ! ! D17 D(4,1,8,10) -28.789 -DE/DX = 0.0 ! ! D18 D(4,1,8,13) 69.8598 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) 168.489 -DE/DX = 0.0 ! ! D20 D(1,4,6,10) -19.115 -DE/DX = 0.0 ! ! D21 D(5,4,6,7) 13.492 -DE/DX = 0.0 ! ! D22 D(5,4,6,10) -174.1121 -DE/DX = 0.0 ! ! D23 D(12,4,6,7) -97.6403 -DE/DX = 0.0 ! ! D24 D(12,4,6,10) 74.7557 -DE/DX = 0.0 ! ! D25 D(1,4,12,13) 38.0714 -DE/DX = 0.0 ! ! D26 D(1,4,12,17) -85.8634 -DE/DX = 0.0 ! ! D27 D(1,4,12,18) 159.7415 -DE/DX = 0.0 ! ! D28 D(5,4,12,13) 163.0815 -DE/DX = 0.0 ! ! D29 D(5,4,12,17) 39.1467 -DE/DX = 0.0 ! ! D30 D(5,4,12,18) -75.2484 -DE/DX = 0.0 ! ! D31 D(6,4,12,13) -68.7389 -DE/DX = 0.0 ! ! D32 D(6,4,12,17) 167.3263 -DE/DX = 0.0 ! ! D33 D(6,4,12,18) 52.9311 -DE/DX = 0.0 ! ! D34 D(4,6,10,8) -0.0002 -DE/DX = 0.0 ! ! D35 D(4,6,10,11) -172.3688 -DE/DX = 0.0 ! ! D36 D(7,6,10,8) 172.3687 -DE/DX = 0.0 ! ! D37 D(7,6,10,11) 0.0 -DE/DX = 0.0 ! ! D38 D(1,8,10,6) 19.1152 -DE/DX = 0.0 ! ! D39 D(1,8,10,11) -168.489 -DE/DX = 0.0 ! ! D40 D(9,8,10,6) 174.1115 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) -13.4927 -DE/DX = 0.0 ! ! D42 D(13,8,10,6) -74.7561 -DE/DX = 0.0 ! ! D43 D(13,8,10,11) 97.6397 -DE/DX = 0.0 ! ! D44 D(1,8,13,12) -38.0716 -DE/DX = 0.0 ! ! D45 D(1,8,13,14) 85.8632 -DE/DX = 0.0 ! ! D46 D(1,8,13,19) -159.7418 -DE/DX = 0.0 ! ! D47 D(9,8,13,12) -163.0817 -DE/DX = 0.0 ! ! D48 D(9,8,13,14) -39.1469 -DE/DX = 0.0 ! ! D49 D(9,8,13,19) 75.2482 -DE/DX = 0.0 ! ! D50 D(10,8,13,12) 68.7387 -DE/DX = 0.0 ! ! D51 D(10,8,13,14) -167.3265 -DE/DX = 0.0 ! ! D52 D(10,8,13,19) -52.9314 -DE/DX = 0.0 ! ! D53 D(4,12,13,8) 0.0001 -DE/DX = 0.0 ! ! D54 D(4,12,13,14) -107.8309 -DE/DX = 0.0 ! ! D55 D(4,12,13,19) 100.9005 -DE/DX = 0.0 ! ! D56 D(17,12,13,8) 107.8308 -DE/DX = 0.0 ! ! D57 D(17,12,13,14) -0.0002 -DE/DX = 0.0 ! ! D58 D(17,12,13,19) -151.2688 -DE/DX = 0.0 ! ! D59 D(18,12,13,8) -100.8996 -DE/DX = 0.0 ! ! D60 D(18,12,13,14) 151.2693 -DE/DX = 0.0 ! ! D61 D(18,12,13,19) 0.0007 -DE/DX = 0.0 ! ! D62 D(4,12,17,16) 103.0831 -DE/DX = 0.0 ! ! D63 D(4,12,17,23) -77.8953 -DE/DX = 0.0 ! ! D64 D(13,12,17,16) -6.2141 -DE/DX = 0.0 ! ! D65 D(13,12,17,23) 172.8076 -DE/DX = 0.0 ! ! D66 D(18,12,17,16) -159.2532 -DE/DX = 0.0 ! ! D67 D(18,12,17,23) 19.7684 -DE/DX = 0.0 ! ! D68 D(8,13,14,15) -103.0834 -DE/DX = 0.0 ! ! D69 D(8,13,14,22) 77.8948 -DE/DX = 0.0 ! ! D70 D(12,13,14,15) 6.2144 -DE/DX = 0.0 ! ! D71 D(12,13,14,22) -172.8074 -DE/DX = 0.0 ! ! D72 D(19,13,14,15) 159.2527 -DE/DX = 0.0 ! ! D73 D(19,13,14,22) -19.7691 -DE/DX = 0.0 ! ! D74 D(13,14,15,16) -6.302 -DE/DX = 0.0 ! ! D75 D(13,14,15,20) 175.5011 -DE/DX = 0.0 ! ! D76 D(22,14,15,16) 172.7444 -DE/DX = 0.0 ! ! D77 D(22,14,15,20) -5.4526 -DE/DX = 0.0 ! ! D78 D(14,15,16,17) -0.0001 -DE/DX = 0.0 ! ! D79 D(14,15,16,21) -178.0716 -DE/DX = 0.0 ! ! D80 D(20,15,16,17) 178.0715 -DE/DX = 0.0 ! ! D81 D(20,15,16,21) 0.0 -DE/DX = 0.0 ! ! D82 D(15,16,17,12) 6.302 -DE/DX = 0.0 ! ! D83 D(15,16,17,23) -172.7442 -DE/DX = 0.0 ! ! D84 D(21,16,17,12) -175.5011 -DE/DX = 0.0 ! ! 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THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 16 minutes 54.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 17:21:23 2016.