Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11340. 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 17-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2_Exo_FinalProduct.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 1.65566 -1.15816 -0.20578 C 0.40743 0.77927 -0.82187 H 0.46054 1.23227 -1.83035 C 0.40702 -0.7782 -0.82308 H 0.45988 -1.22965 -1.83227 O 1.65626 1.1576 -0.20395 C 2.267 -0.00091 0.39215 H 2.07564 -0.00171 1.4751 H 3.32698 -0.00095 0.09779 C -2.03443 -0.66997 -0.66797 H -2.80905 -1.30678 -1.06408 C -0.81591 -1.30214 -0.02052 H -0.84157 -2.40891 -0.03284 C -2.03408 0.67207 -0.66693 H -2.80836 1.30989 -1.06207 C -0.81524 1.3026 -0.01851 H -0.84032 2.4094 -0.02911 C -0.73811 -0.77299 1.43502 H 0.17333 -1.16834 1.91825 H -1.59367 -1.16039 2.01458 C -0.73772 0.77116 1.43621 H 0.17392 1.1653 1.92005 H -1.59308 1.1581 2.01637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4438 estimate D2E/DX2 ! ! R2 R(1,7) 1.4389 estimate D2E/DX2 ! ! R3 R(2,3) 1.1068 estimate D2E/DX2 ! ! R4 R(2,4) 1.5575 estimate D2E/DX2 ! ! R5 R(2,6) 1.4438 estimate D2E/DX2 ! ! R6 R(2,16) 1.5538 estimate D2E/DX2 ! ! R7 R(4,5) 1.1068 estimate D2E/DX2 ! ! R8 R(4,12) 1.5538 estimate D2E/DX2 ! ! R9 R(6,7) 1.4389 estimate D2E/DX2 ! ! R10 R(7,8) 1.0997 estimate D2E/DX2 ! ! R11 R(7,9) 1.1001 estimate D2E/DX2 ! ! R12 R(10,11) 1.0782 estimate D2E/DX2 ! ! R13 R(10,12) 1.5178 estimate D2E/DX2 ! ! R14 R(10,14) 1.342 estimate D2E/DX2 ! ! R15 R(12,13) 1.1071 estimate D2E/DX2 ! ! R16 R(12,18) 1.5507 estimate D2E/DX2 ! ! R17 R(14,15) 1.0782 estimate D2E/DX2 ! ! R18 R(14,16) 1.5178 estimate D2E/DX2 ! ! R19 R(16,17) 1.1071 estimate D2E/DX2 ! ! R20 R(16,21) 1.5507 estimate D2E/DX2 ! ! R21 R(18,19) 1.1048 estimate D2E/DX2 ! ! R22 R(18,20) 1.1036 estimate D2E/DX2 ! ! R23 R(18,21) 1.5441 estimate D2E/DX2 ! ! R24 R(21,22) 1.1048 estimate D2E/DX2 ! ! R25 R(21,23) 1.1036 estimate D2E/DX2 ! ! A1 A(4,1,7) 109.4783 estimate D2E/DX2 ! ! A2 A(3,2,4) 114.1156 estimate D2E/DX2 ! ! A3 A(3,2,6) 103.9575 estimate D2E/DX2 ! ! A4 A(3,2,16) 111.7777 estimate D2E/DX2 ! ! A5 A(4,2,6) 105.2246 estimate D2E/DX2 ! ! A6 A(4,2,16) 109.6949 estimate D2E/DX2 ! ! A7 A(6,2,16) 111.7839 estimate D2E/DX2 ! ! A8 A(1,4,2) 105.2246 estimate D2E/DX2 ! ! A9 A(1,4,5) 103.9575 estimate D2E/DX2 ! ! A10 A(1,4,12) 111.784 estimate D2E/DX2 ! ! A11 A(2,4,5) 114.1157 estimate D2E/DX2 ! ! A12 A(2,4,12) 109.6948 estimate D2E/DX2 ! ! A13 A(5,4,12) 111.7776 estimate D2E/DX2 ! ! A14 A(2,6,7) 109.4784 estimate D2E/DX2 ! ! A15 A(1,7,6) 107.1605 estimate D2E/DX2 ! ! A16 A(1,7,8) 109.5534 estimate D2E/DX2 ! ! A17 A(1,7,9) 107.3463 estimate D2E/DX2 ! ! A18 A(6,7,8) 109.5533 estimate D2E/DX2 ! ! A19 A(6,7,9) 107.3463 estimate D2E/DX2 ! ! A20 A(8,7,9) 115.5411 estimate D2E/DX2 ! ! A21 A(11,10,12) 119.1775 estimate D2E/DX2 ! ! A22 A(11,10,14) 126.2354 estimate D2E/DX2 ! ! A23 A(12,10,14) 114.5807 estimate D2E/DX2 ! ! A24 A(4,12,10) 105.7301 estimate D2E/DX2 ! ! A25 A(4,12,13) 110.4621 estimate D2E/DX2 ! ! A26 A(4,12,18) 109.2854 estimate D2E/DX2 ! ! A27 A(10,12,13) 113.143 estimate D2E/DX2 ! ! A28 A(10,12,18) 107.3707 estimate D2E/DX2 ! ! A29 A(13,12,18) 110.6542 estimate D2E/DX2 ! ! A30 A(10,14,15) 126.2353 estimate D2E/DX2 ! ! A31 A(10,14,16) 114.5808 estimate D2E/DX2 ! ! A32 A(15,14,16) 119.1775 estimate D2E/DX2 ! ! A33 A(2,16,14) 105.7304 estimate D2E/DX2 ! ! A34 A(2,16,17) 110.4622 estimate D2E/DX2 ! ! A35 A(2,16,21) 109.2852 estimate D2E/DX2 ! ! A36 A(14,16,17) 113.1429 estimate D2E/DX2 ! ! A37 A(14,16,21) 107.3706 estimate D2E/DX2 ! ! A38 A(17,16,21) 110.6542 estimate D2E/DX2 ! ! A39 A(12,18,19) 109.2586 estimate D2E/DX2 ! ! A40 A(12,18,20) 109.5268 estimate D2E/DX2 ! ! A41 A(12,18,21) 109.9973 estimate D2E/DX2 ! ! A42 A(19,18,20) 106.5139 estimate D2E/DX2 ! ! A43 A(19,18,21) 110.9352 estimate D2E/DX2 ! ! A44 A(20,18,21) 110.5378 estimate D2E/DX2 ! ! A45 A(16,21,18) 109.9972 estimate D2E/DX2 ! ! A46 A(16,21,22) 109.2585 estimate D2E/DX2 ! ! A47 A(16,21,23) 109.5269 estimate D2E/DX2 ! ! A48 A(18,21,22) 110.9352 estimate D2E/DX2 ! ! A49 A(18,21,23) 110.5378 estimate D2E/DX2 ! ! A50 A(22,21,23) 106.514 estimate D2E/DX2 ! ! D1 D(7,1,4,2) 11.2336 estimate D2E/DX2 ! ! D2 D(7,1,4,5) 131.4963 estimate D2E/DX2 ! ! D3 D(7,1,4,12) -107.7719 estimate D2E/DX2 ! ! D4 D(4,1,7,6) -18.4572 estimate D2E/DX2 ! ! D5 D(4,1,7,8) 100.3189 estimate D2E/DX2 ! ! D6 D(4,1,7,9) -133.5041 estimate D2E/DX2 ! ! D7 D(3,2,4,1) 113.3092 estimate D2E/DX2 ! ! D8 D(3,2,4,5) -0.001 estimate D2E/DX2 ! ! D9 D(3,2,4,12) -126.2982 estimate D2E/DX2 ! ! D10 D(6,2,4,1) -0.001 estimate D2E/DX2 ! ! D11 D(6,2,4,5) -113.3112 estimate D2E/DX2 ! ! D12 D(6,2,4,12) 120.3916 estimate D2E/DX2 ! ! D13 D(16,2,4,1) -120.3934 estimate D2E/DX2 ! ! D14 D(16,2,4,5) 126.2963 estimate D2E/DX2 ! ! D15 D(16,2,4,12) -0.0009 estimate D2E/DX2 ! ! D16 D(3,2,6,7) -131.4946 estimate D2E/DX2 ! ! D17 D(4,2,6,7) -11.232 estimate D2E/DX2 ! ! D18 D(16,2,6,7) 107.7736 estimate D2E/DX2 ! ! D19 D(3,2,16,14) 71.6579 estimate D2E/DX2 ! ! D20 D(3,2,16,17) -51.088 estimate D2E/DX2 ! ! D21 D(3,2,16,21) -173.0545 estimate D2E/DX2 ! ! D22 D(4,2,16,14) -55.9552 estimate D2E/DX2 ! ! D23 D(4,2,16,17) -178.7011 estimate D2E/DX2 ! ! D24 D(4,2,16,21) 59.3323 estimate D2E/DX2 ! ! D25 D(6,2,16,14) -172.2777 estimate D2E/DX2 ! ! D26 D(6,2,16,17) 64.9764 estimate D2E/DX2 ! ! D27 D(6,2,16,21) -56.9901 estimate D2E/DX2 ! ! D28 D(1,4,12,10) 172.279 estimate D2E/DX2 ! ! D29 D(1,4,12,13) -64.9752 estimate D2E/DX2 ! ! D30 D(1,4,12,18) 56.9914 estimate D2E/DX2 ! ! D31 D(2,4,12,10) 55.9565 estimate D2E/DX2 ! ! D32 D(2,4,12,13) 178.7023 estimate D2E/DX2 ! ! D33 D(2,4,12,18) -59.3311 estimate D2E/DX2 ! ! D34 D(5,4,12,10) -71.6566 estimate D2E/DX2 ! ! D35 D(5,4,12,13) 51.0892 estimate D2E/DX2 ! ! D36 D(5,4,12,18) 173.0558 estimate D2E/DX2 ! ! D37 D(2,6,7,1) 18.4566 estimate D2E/DX2 ! ! D38 D(2,6,7,8) -100.3196 estimate D2E/DX2 ! ! D39 D(2,6,7,9) 133.5034 estimate D2E/DX2 ! ! D40 D(11,10,12,4) 121.7873 estimate D2E/DX2 ! ! D41 D(11,10,12,13) 0.7657 estimate D2E/DX2 ! ! D42 D(11,10,12,18) -121.6211 estimate D2E/DX2 ! ! D43 D(14,10,12,4) -59.0791 estimate D2E/DX2 ! ! D44 D(14,10,12,13) 179.8993 estimate D2E/DX2 ! ! D45 D(14,10,12,18) 57.5126 estimate D2E/DX2 ! ! D46 D(11,10,14,15) 0.0001 estimate D2E/DX2 ! ! D47 D(11,10,14,16) 179.0619 estimate D2E/DX2 ! ! D48 D(12,10,14,15) -179.0621 estimate D2E/DX2 ! ! D49 D(12,10,14,16) -0.0003 estimate D2E/DX2 ! ! D50 D(4,12,18,19) -62.4837 estimate D2E/DX2 ! ! D51 D(4,12,18,20) -178.8033 estimate D2E/DX2 ! ! D52 D(4,12,18,21) 59.5165 estimate D2E/DX2 ! ! D53 D(10,12,18,19) -176.7142 estimate D2E/DX2 ! ! D54 D(10,12,18,20) 66.9662 estimate D2E/DX2 ! ! D55 D(10,12,18,21) -54.714 estimate D2E/DX2 ! ! D56 D(13,12,18,19) 59.3673 estimate D2E/DX2 ! ! D57 D(13,12,18,20) -56.9523 estimate D2E/DX2 ! ! D58 D(13,12,18,21) -178.6325 estimate D2E/DX2 ! ! D59 D(10,14,16,2) 59.0792 estimate D2E/DX2 ! ! D60 D(10,14,16,17) -179.8991 estimate D2E/DX2 ! ! D61 D(10,14,16,21) -57.5123 estimate D2E/DX2 ! ! D62 D(15,14,16,2) -121.7875 estimate D2E/DX2 ! ! D63 D(15,14,16,17) -0.7658 estimate D2E/DX2 ! ! D64 D(15,14,16,21) 121.621 estimate D2E/DX2 ! ! D65 D(2,16,21,18) -59.5163 estimate D2E/DX2 ! ! D66 D(2,16,21,22) 62.4838 estimate D2E/DX2 ! ! D67 D(2,16,21,23) 178.8035 estimate D2E/DX2 ! ! D68 D(14,16,21,18) 54.7143 estimate D2E/DX2 ! ! D69 D(14,16,21,22) 176.7145 estimate D2E/DX2 ! ! D70 D(14,16,21,23) -66.9658 estimate D2E/DX2 ! ! D71 D(17,16,21,18) 178.6328 estimate D2E/DX2 ! ! D72 D(17,16,21,22) -59.3671 estimate D2E/DX2 ! ! D73 D(17,16,21,23) 56.9526 estimate D2E/DX2 ! ! D74 D(12,18,21,16) -0.0003 estimate D2E/DX2 ! ! D75 D(12,18,21,22) -120.9993 estimate D2E/DX2 ! ! D76 D(12,18,21,23) 121.0755 estimate D2E/DX2 ! ! D77 D(19,18,21,16) 120.9988 estimate D2E/DX2 ! ! D78 D(19,18,21,22) -0.0002 estimate D2E/DX2 ! ! D79 D(19,18,21,23) -117.9254 estimate D2E/DX2 ! ! D80 D(20,18,21,16) -121.0761 estimate D2E/DX2 ! ! D81 D(20,18,21,22) 117.925 estimate D2E/DX2 ! ! D82 D(20,18,21,23) -0.0003 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.655664 -1.158155 -0.205781 2 6 0 0.407433 0.779269 -0.821866 3 1 0 0.460541 1.232267 -1.830345 4 6 0 0.407023 -0.778200 -0.823082 5 1 0 0.459875 -1.229652 -1.832267 6 8 0 1.656264 1.157602 -0.203951 7 6 0 2.266999 -0.000908 0.392150 8 1 0 2.075636 -0.001714 1.475100 9 1 0 3.326981 -0.000951 0.097791 10 6 0 -2.034429 -0.669973 -0.667966 11 1 0 -2.809045 -1.306779 -1.064085 12 6 0 -0.815913 -1.302140 -0.020522 13 1 0 -0.841567 -2.408911 -0.032836 14 6 0 -2.034079 0.672067 -0.666931 15 1 0 -2.808364 1.309886 -1.062066 16 6 0 -0.815237 1.302601 -0.018508 17 1 0 -0.840319 2.409403 -0.029112 18 6 0 -0.738113 -0.772986 1.435019 19 1 0 0.173326 -1.168344 1.918245 20 1 0 -1.593667 -1.160387 2.014578 21 6 0 -0.737717 0.771158 1.436214 22 1 0 0.173922 1.165300 1.920053 23 1 0 -1.593075 1.158100 2.016368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.385635 0.000000 3 H 3.127562 1.106823 0.000000 4 C 1.443790 1.557470 2.249316 0.000000 5 H 2.020020 2.249316 2.461920 1.106823 0.000000 6 O 2.315758 1.443791 2.020021 2.385635 3.127578 7 C 1.438914 2.353826 3.118252 2.353823 3.118259 8 H 2.083049 2.944298 3.880362 2.944289 3.880360 9 H 2.055378 3.158840 3.668108 3.158841 3.668123 10 C 3.750830 2.843708 3.345821 2.448767 2.808984 11 H 4.548890 3.841354 4.210000 3.268114 3.358853 12 C 2.482689 2.543814 3.365711 1.553766 2.217050 13 H 2.798296 3.513839 4.264352 2.200610 2.514429 14 C 4.144463 2.448771 2.809001 2.843701 3.345796 15 H 5.172233 3.268119 3.358871 3.841345 4.209970 16 C 3.492240 1.553764 2.217050 2.543814 3.365700 17 H 4.357593 2.200609 2.514424 3.513839 4.264340 18 C 2.927584 2.969057 4.015023 2.531874 3.509826 19 H 2.590158 3.369898 4.460645 2.778795 3.761942 20 H 3.935499 3.976441 4.972725 3.493013 4.361198 21 C 3.485207 2.531869 3.509822 2.969067 4.015026 22 H 3.480398 2.778789 3.761930 3.369914 4.460658 23 H 4.566978 3.493010 4.361197 3.976446 4.972721 6 7 8 9 10 6 O 0.000000 7 C 1.438916 0.000000 8 H 2.083050 1.099728 0.000000 9 H 2.055380 1.100095 1.860872 0.000000 10 C 4.144461 4.480377 4.683155 5.456986 0.000000 11 H 5.172232 5.439866 5.657806 6.380122 1.078175 12 C 3.492225 3.371624 3.505574 4.344037 1.517762 13 H 4.357574 3.955031 4.071676 4.815821 2.202320 14 C 3.750830 4.480382 4.683165 5.456988 1.342040 15 H 4.548896 5.439875 5.657823 6.380127 2.161974 16 C 2.482686 3.371640 3.505603 4.344047 2.408168 17 H 2.798303 3.955058 4.071724 4.815838 3.364014 18 C 3.485173 3.273282 2.917816 4.348472 2.472568 19 H 3.480351 2.841714 2.275123 3.823925 3.436720 20 H 4.566946 4.345274 3.885530 5.406583 2.762394 21 C 2.927563 3.273297 2.917841 4.348482 2.861100 22 H 2.590133 2.841742 2.275175 3.823946 3.865603 23 H 3.935482 4.345291 3.885560 5.406597 3.277544 11 12 13 14 15 11 H 0.000000 12 C 2.249805 0.000000 13 H 2.479746 1.107137 0.000000 14 C 2.161975 2.408167 3.364013 0.000000 15 H 2.616666 3.446354 4.330942 1.078175 0.000000 16 C 3.446355 2.604742 3.711633 1.517762 2.249805 17 H 4.330942 3.711633 4.818316 2.202320 2.479744 18 C 3.289258 1.550695 2.200353 2.861101 3.854832 19 H 4.219952 2.180668 2.525021 3.865603 4.890230 20 H 3.313116 2.183261 2.513239 3.277551 4.128374 21 C 3.854830 2.535105 3.504530 2.472568 3.289257 22 H 4.890230 3.291484 4.197616 3.436718 4.219949 23 H 4.128366 3.287200 4.181814 2.762391 3.313114 16 17 18 19 20 16 C 0.000000 17 H 1.107137 0.000000 18 C 2.535104 3.504529 0.000000 19 H 3.291480 4.197612 1.104779 0.000000 20 H 3.287203 4.181818 1.103604 1.769635 0.000000 21 C 1.550696 2.200353 1.544145 2.196365 2.190439 22 H 2.180666 2.525019 2.196365 2.333645 2.922692 23 H 2.183262 2.513243 2.190438 2.922694 2.318488 21 22 23 21 C 0.000000 22 H 1.104778 0.000000 23 H 1.103603 1.769635 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.675412 1.157878 -0.251432 2 6 0 -0.417651 -0.778725 -0.850480 3 1 0 -0.455684 -1.230938 -1.859993 4 6 0 -0.417655 0.778744 -0.850462 5 1 0 -0.455673 1.230982 -1.859963 6 8 0 -1.675397 -1.157879 -0.251437 7 6 0 -2.295219 -0.000005 0.336462 8 1 0 -2.119924 -0.000006 1.422129 9 1 0 -3.350723 -0.000010 0.026428 10 6 0 2.021260 0.671043 -0.659270 11 1 0 2.801484 1.308368 -1.043365 12 6 0 0.793109 1.302373 -0.029456 13 1 0 0.818635 2.409160 -0.040515 14 6 0 2.021267 -0.670998 -0.659299 15 1 0 2.801499 -1.308297 -1.043420 16 6 0 0.793125 -1.302369 -0.029506 17 1 0 0.818668 -2.409155 -0.040610 18 6 0 0.693896 0.772045 1.424355 19 1 0 -0.224713 1.166778 1.894334 20 1 0 1.540660 1.159214 2.016834 21 6 0 0.693910 -0.772100 1.424326 22 1 0 -0.224689 -1.166867 1.894292 23 1 0 1.540685 -1.159274 2.016786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947568 1.1846829 1.0819965 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 -3.166069544120 2.188072944333 -0.475137861853 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.789246925434 -1.471577302609 -1.607175093122 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -0.861118635815 -2.326135401598 -3.514876549309 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 10 - 13 -0.789254381637 1.471613566667 -1.607140457122 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 14 - 14 -0.861096593106 2.326218857356 -3.514821009318 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O6 Shell 6 SP 6 bf 15 - 18 -3.166040900268 -2.188075089161 -0.475147591058 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -4.337335190355 -0.000008564747 0.635820270194 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -4.006076450180 -0.000011349878 2.687433682089 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 -6.331948252924 -0.000018469270 0.049941626103 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 3.819627695296 1.268087348987 -1.245840679588 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 5.294037425461 2.472457940419 -1.971674646908 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 30 - 33 1.498758040799 2.461128142305 -0.055662943455 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 34 - 34 1.546996551417 4.552652812696 -0.076562877950 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 3.819640692970 -1.268001550226 -1.245894624082 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.294065420173 -2.472323929343 -1.971777913124 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 40 - 43 1.498789374205 -2.461120630922 -0.055757749109 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 44 - 44 1.547059244755 -4.552644092542 -0.076741104930 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C18 Shell 18 SP 6 bf 45 - 48 1.311272723928 1.458953310412 2.691640975026 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H19 Shell 19 S 6 bf 49 - 49 -0.424646695840 2.204890185488 3.579771860668 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 50 - 50 2.911426062928 2.190596254777 3.811263027621 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 1.311300238316 -1.459056928462 2.691586906972 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -0.424600503985 -2.205059332579 3.579694020376 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 2.911472373696 -2.190710665333 3.811173873696 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1612023638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670909328 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9970 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16214 -1.10524 -1.04678 -0.97056 -0.95939 Alpha occ. eigenvalues -- -0.94981 -0.85898 -0.80706 -0.77376 -0.76132 Alpha occ. eigenvalues -- -0.66497 -0.64960 -0.63608 -0.61515 -0.56583 Alpha occ. eigenvalues -- -0.56237 -0.55609 -0.51822 -0.51799 -0.50278 Alpha occ. eigenvalues -- -0.49213 -0.48781 -0.47039 -0.46946 -0.43644 Alpha occ. eigenvalues -- -0.41416 -0.41378 -0.38132 -0.38058 -0.35622 Alpha virt. eigenvalues -- 0.02852 0.05995 0.08032 0.11104 0.12197 Alpha virt. eigenvalues -- 0.12542 0.13408 0.13940 0.14477 0.14675 Alpha virt. eigenvalues -- 0.15436 0.16558 0.17455 0.18598 0.19246 Alpha virt. eigenvalues -- 0.19595 0.20203 0.20289 0.20508 0.20909 Alpha virt. eigenvalues -- 0.22151 0.22224 0.22339 0.22459 0.23383 Alpha virt. eigenvalues -- 0.23428 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16214 -1.10524 -1.04678 -0.97056 -0.95939 1 1 O 1S 0.36498 0.34139 -0.60490 0.01336 0.18658 2 1PX 0.08425 -0.02048 -0.07600 -0.16544 -0.08841 3 1PY -0.16355 -0.13489 0.08043 -0.05594 -0.04193 4 1PZ -0.00333 0.01635 0.00603 0.13309 0.03567 5 2 C 1S 0.33313 -0.04953 0.18546 -0.33071 0.17850 6 1PX -0.05369 -0.18267 -0.11154 0.00940 0.11432 7 1PY 0.06842 -0.00081 -0.10313 -0.04507 -0.10160 8 1PZ 0.08291 0.00671 0.06883 0.06397 0.02698 9 3 H 1S 0.10451 -0.02305 0.07340 -0.16557 0.08715 10 4 C 1S 0.33313 -0.04952 -0.18546 -0.33071 -0.17849 11 1PX -0.05369 -0.18267 0.11154 0.00940 -0.11432 12 1PY -0.06842 0.00081 -0.10313 0.04506 -0.10160 13 1PZ 0.08291 0.00671 -0.06883 0.06397 -0.02698 14 5 H 1S 0.10451 -0.02305 -0.07340 -0.16557 -0.08715 15 6 O 1S 0.36497 0.34137 0.60491 0.01336 -0.18658 16 1PX 0.08425 -0.02048 0.07600 -0.16544 0.08842 17 1PY 0.16355 0.13489 0.08044 0.05593 -0.04193 18 1PZ -0.00333 0.01635 -0.00604 0.13309 -0.03567 19 7 C 1S 0.26312 0.27563 0.00000 0.31766 -0.00001 20 1PX 0.13098 0.07998 0.00000 -0.02951 0.00000 21 1PY 0.00000 0.00000 -0.25335 0.00000 0.12553 22 1PZ -0.08677 -0.08825 0.00000 0.03515 0.00000 23 8 H 1S 0.09578 0.08289 0.00000 0.16471 0.00000 24 9 H 1S 0.07361 0.09701 0.00000 0.14698 0.00000 25 10 C 1S 0.15872 -0.30149 -0.02470 -0.05307 -0.18338 26 1PX -0.06581 0.07872 0.01580 0.01935 0.07484 27 1PY -0.03798 0.07248 -0.01996 0.01590 -0.13851 28 1PZ 0.02871 -0.04316 -0.00574 0.04643 -0.03711 29 11 H 1S 0.04029 -0.08884 -0.01122 -0.02123 -0.09242 30 12 C 1S 0.22618 -0.27804 -0.10809 0.00088 -0.43371 31 1PX -0.03588 -0.04892 0.04216 0.05323 -0.00447 32 1PY -0.07653 0.08330 -0.00675 -0.00025 -0.02853 33 1PZ -0.00668 0.00092 0.00814 0.16297 0.00332 34 13 H 1S 0.06974 -0.08768 -0.05276 0.00072 -0.20925 35 14 C 1S 0.15872 -0.30149 0.02470 -0.05307 0.18336 36 1PX -0.06581 0.07872 -0.01580 0.01935 -0.07484 37 1PY 0.03797 -0.07248 -0.01996 -0.01590 -0.13852 38 1PZ 0.02871 -0.04317 0.00574 0.04643 0.03711 39 15 H 1S 0.04029 -0.08884 0.01122 -0.02123 0.09241 40 16 C 1S 0.22618 -0.27804 0.10809 0.00088 0.43371 41 1PX -0.03588 -0.04891 -0.04217 0.05323 0.00447 42 1PY 0.07653 -0.08330 -0.00675 0.00025 -0.02853 43 1PZ -0.00667 0.00092 -0.00814 0.16297 -0.00332 44 17 H 1S 0.06974 -0.08768 0.05275 0.00072 0.20925 45 18 C 1S 0.17757 -0.22203 -0.04503 0.36672 -0.20642 46 1PX -0.01154 -0.02572 0.00825 0.00628 -0.00772 47 1PY -0.03041 0.03665 -0.02681 -0.07176 -0.12068 48 1PZ -0.06271 0.06945 0.02132 0.04221 0.07921 49 19 H 1S 0.07575 -0.06719 -0.02817 0.16544 -0.09406 50 20 H 1S 0.05882 -0.08883 -0.01682 0.16873 -0.09727 51 21 C 1S 0.17757 -0.22203 0.04503 0.36672 0.20643 52 1PX -0.01154 -0.02571 -0.00825 0.00628 0.00772 53 1PY 0.03042 -0.03665 -0.02681 0.07176 -0.12067 54 1PZ -0.06271 0.06945 -0.02132 0.04221 -0.07922 55 22 H 1S 0.07575 -0.06720 0.02817 0.16544 0.09407 56 23 H 1S 0.05882 -0.08883 0.01681 0.16873 0.09727 6 7 8 9 10 O O O O O Eigenvalues -- -0.94981 -0.85898 -0.80706 -0.77376 -0.76132 1 1 O 1S 0.04617 -0.34391 -0.09140 0.15497 0.04728 2 1PX -0.14932 -0.10645 0.25718 -0.03423 -0.13236 3 1PY -0.06858 -0.14257 0.05819 0.09970 -0.02594 4 1PZ 0.07977 0.09847 -0.18207 0.07688 0.06182 5 2 C 1S -0.17504 0.18922 -0.32451 -0.15594 0.07244 6 1PX 0.02775 0.16207 0.03748 0.10696 -0.06241 7 1PY -0.00641 0.13139 0.16949 -0.18624 -0.03771 8 1PZ -0.01760 -0.05446 0.05097 0.14189 0.02804 9 3 H 1S -0.06743 0.08214 -0.20869 -0.10224 0.02664 10 4 C 1S -0.17505 0.18922 0.32452 -0.15594 -0.07243 11 1PX 0.02775 0.16207 -0.03748 0.10696 0.06241 12 1PY 0.00640 -0.13139 0.16949 0.18624 -0.03772 13 1PZ -0.01761 -0.05446 -0.05097 0.14189 -0.02804 14 5 H 1S -0.06744 0.08214 0.20869 -0.10224 -0.02664 15 6 O 1S 0.04616 -0.34391 0.09139 0.15497 -0.04729 16 1PX -0.14931 -0.10645 -0.25718 -0.03422 0.13236 17 1PY 0.06857 0.14257 0.05819 -0.09970 -0.02593 18 1PZ 0.07977 0.09847 0.18207 0.07687 -0.06182 19 7 C 1S 0.27678 0.44182 0.00000 -0.02447 0.00000 20 1PX -0.03393 -0.10661 0.00000 -0.00042 0.00000 21 1PY 0.00000 0.00000 -0.23117 0.00000 0.10945 22 1PZ -0.01580 0.10116 0.00000 0.01018 0.00000 23 8 H 1S 0.10121 0.24157 0.00000 -0.01310 0.00000 24 9 H 1S 0.13893 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-0.00037 17 1PY -0.00718 0.00156 -0.00929 0.00590 -0.00812 18 1PZ 0.00174 -0.00251 0.00395 0.00952 0.01414 19 7 C 1S -0.00136 0.00000 0.00000 0.00000 -0.04935 20 1PX 0.00286 0.00000 0.00000 0.00000 0.01224 21 1PY 0.00000 0.00199 -0.00696 0.01033 0.00001 22 1PZ -0.00981 0.00000 0.00000 0.00000 -0.06496 23 8 H 1S 0.01006 0.00001 0.00000 0.00000 0.11494 24 9 H 1S -0.00001 0.00000 0.00000 0.00000 0.02172 25 10 C 1S -0.27529 -0.02752 -0.29293 0.02312 -0.02371 26 1PX -0.16231 0.00332 -0.22791 -0.29292 -0.00425 27 1PY -0.24864 -0.03521 0.14224 -0.32931 -0.02197 28 1PZ 0.07763 -0.00139 0.11292 0.15024 0.01975 29 11 H 1S 0.45138 0.03520 0.30836 0.37884 0.03464 30 12 C 1S 0.13907 0.01248 -0.23107 0.02367 -0.05497 31 1PX 0.09390 0.07699 0.00163 -0.03721 0.01323 32 1PY 0.17039 0.01367 -0.22681 0.26035 -0.04014 33 1PZ -0.04408 0.00640 -0.01501 0.00815 -0.10476 34 13 H 1S -0.24421 -0.02216 0.33411 -0.23181 0.06954 35 14 C 1S -0.27528 0.02753 0.29294 -0.02312 -0.02373 36 1PX -0.16231 -0.00332 0.22792 0.29292 -0.00427 37 1PY 0.24864 -0.03522 0.14224 -0.32930 0.02194 38 1PZ 0.07764 0.00139 -0.11292 -0.15025 0.01974 39 15 H 1S 0.45136 -0.03522 -0.30838 -0.37884 0.03465 40 16 C 1S 0.13908 -0.01248 0.23107 -0.02367 -0.05499 41 1PX 0.09390 -0.07699 -0.00163 0.03720 0.01323 42 1PY -0.17040 0.01368 -0.22680 0.26035 0.04018 43 1PZ -0.04408 -0.00640 0.01500 -0.00813 -0.10471 44 17 H 1S -0.24422 0.02217 -0.33410 0.23180 0.06957 45 18 C 1S -0.00157 -0.01849 0.03257 0.02493 0.37590 46 1PX -0.05274 -0.47332 0.00096 0.03246 -0.02730 47 1PY -0.00941 0.00104 0.08135 -0.06262 0.22361 48 1PZ -0.00927 -0.04039 -0.03059 -0.04872 0.16061 49 19 H 1S -0.03041 -0.34800 -0.03831 0.04432 -0.36929 50 20 H 1S 0.04571 0.37590 -0.03794 0.00205 -0.33279 51 21 C 1S -0.00157 0.01850 -0.03257 -0.02493 0.37553 52 1PX -0.05272 0.47333 -0.00096 -0.03246 -0.02727 53 1PY 0.00941 0.00104 0.08135 -0.06262 -0.22356 54 1PZ -0.00927 0.04039 0.03060 0.04872 0.16039 55 22 H 1S -0.03039 0.34800 0.03831 -0.04432 -0.36895 56 23 H 1S 0.04570 -0.37592 0.03793 -0.00205 -0.33246 56 V Eigenvalues -- 0.23428 1 1 O 1S 0.00201 2 1PX -0.00360 3 1PY -0.00707 4 1PZ -0.00662 5 2 C 1S -0.00370 6 1PX -0.01591 7 1PY 0.01635 8 1PZ 0.01083 9 3 H 1S 0.01324 10 4 C 1S 0.00369 11 1PX 0.01589 12 1PY 0.01635 13 1PZ -0.01080 14 5 H 1S -0.01322 15 6 O 1S -0.00202 16 1PX 0.00360 17 1PY -0.00708 18 1PZ 0.00663 19 7 C 1S -0.00002 20 1PX 0.00001 21 1PY -0.01162 22 1PZ -0.00003 23 8 H 1S 0.00005 24 9 H 1S 0.00001 25 10 C 1S -0.01911 26 1PX -0.02026 27 1PY 0.03267 28 1PZ -0.00952 29 11 H 1S 0.00477 30 12 C 1S -0.01815 31 1PX -0.00556 32 1PY -0.03957 33 1PZ 0.06039 34 13 H 1S 0.03253 35 14 C 1S 0.01909 36 1PX 0.02026 37 1PY 0.03269 38 1PZ 0.00954 39 15 H 1S -0.00474 40 16 C 1S 0.01810 41 1PX 0.00557 42 1PY -0.03953 43 1PZ -0.06049 44 17 H 1S -0.03246 45 18 C 1S -0.40468 46 1PX 0.03219 47 1PY -0.06408 48 1PZ -0.22864 49 19 H 1S 0.38068 50 20 H 1S 0.35196 51 21 C 1S 0.40503 52 1PX -0.03222 53 1PY -0.06430 54 1PZ 0.22878 55 22 H 1S -0.38102 56 23 H 1S -0.35226 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.85793 2 1PX -0.10669 1.41723 3 1PY 0.24133 0.00220 1.42859 4 1PZ -0.00892 0.28151 0.12210 1.78311 5 2 C 1S 0.01239 0.00237 0.06515 -0.00150 1.12716 6 1PX 0.02834 -0.03289 -0.02202 0.03869 0.07928 7 1PY 0.03706 -0.03633 0.06037 0.03962 0.01052 8 1PZ -0.02001 0.00904 0.01550 -0.02267 -0.08140 9 3 H 1S 0.01648 0.03078 -0.02385 0.00161 0.55317 10 4 C 1S 0.07608 0.34401 -0.13002 -0.12633 0.21300 11 1PX -0.24958 -0.54803 0.26599 0.31102 0.00366 12 1PY 0.07989 0.21314 0.07997 -0.06239 -0.43927 13 1PZ 0.13704 0.37171 -0.13875 -0.02564 0.01580 14 5 H 1S -0.01059 0.01572 0.04111 0.05059 -0.02612 15 6 O 1S 0.02680 -0.03345 0.00761 0.04531 0.07608 16 1PX -0.03345 -0.03764 0.01437 -0.00425 0.34401 17 1PY -0.00761 -0.01438 0.16636 0.02609 0.13003 18 1PZ 0.04531 -0.00425 -0.02608 0.01849 -0.12634 19 7 C 1S 0.06672 -0.14257 -0.34600 0.14012 0.01529 20 1PX 0.11946 -0.02641 -0.38247 0.13916 -0.00691 21 1PY 0.24940 -0.26725 -0.44645 0.32212 -0.04064 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0.07928 12 1PY -0.00693 -0.71658 0.01550 0.02197 -0.01052 13 1PZ -0.01404 -0.01552 0.09519 -0.01329 -0.08140 14 5 H 1S 0.01572 -0.02197 -0.01330 -0.00810 0.55317 15 6 O 1S -0.24957 -0.07989 0.13704 -0.01059 0.01239 16 1PX -0.54802 -0.21315 0.37171 0.01572 0.00237 17 1PY -0.26600 0.07996 0.13876 -0.04111 -0.06515 18 1PZ 0.31102 0.06240 -0.02565 0.05059 -0.00151 19 7 C 1S -0.03947 -0.05108 0.01476 0.03633 0.01529 20 1PX 0.01292 -0.02350 -0.01427 0.03543 -0.00691 21 1PY -0.05152 -0.03317 0.05036 -0.06602 0.04064 22 1PZ -0.00144 0.03110 0.00257 -0.02694 -0.00198 23 8 H 1S -0.02984 0.00075 0.01022 -0.00882 0.01163 24 9 H 1S -0.05733 -0.01238 0.03955 0.00233 0.03821 25 10 C 1S -0.00849 -0.00812 -0.00477 0.00202 -0.01467 26 1PX 0.02981 -0.00524 0.02369 -0.00362 0.02041 27 1PY 0.00179 -0.00731 0.00686 -0.00225 -0.00844 28 1PZ 0.04497 -0.03840 0.04891 -0.00740 -0.00775 29 11 H 1S 0.00779 0.00488 -0.00090 0.00296 0.02437 30 12 C 1S 0.00206 -0.01014 -0.00510 0.02218 0.20824 31 1PX -0.00537 0.02648 0.01075 -0.03762 -0.36477 32 1PY -0.01238 0.02789 -0.00505 -0.01536 -0.15956 33 1PZ -0.00416 0.02251 0.00396 -0.02276 -0.22201 34 13 H 1S 0.00140 0.05762 0.00177 -0.00704 -0.00839 35 14 C 1S 0.01249 0.01049 -0.01069 0.00146 -0.01459 36 1PX -0.03028 -0.02337 0.02802 0.00249 0.03473 37 1PY -0.00113 -0.00183 0.00628 -0.00047 -0.00257 38 1PZ -0.02453 0.00425 -0.01201 0.01019 0.04790 39 15 H 1S 0.02189 -0.01367 0.02648 0.00144 0.00351 40 16 C 1S 0.30777 -0.13929 0.24706 -0.02367 -0.00741 41 1PX -0.37655 0.22891 -0.37338 0.03724 0.01258 42 1PY 0.20803 -0.00722 0.14655 -0.01496 -0.01817 43 1PZ -0.31484 0.14062 -0.14687 0.01858 0.00496 44 17 H 1S -0.02219 -0.01115 -0.00197 -0.00225 0.03692 45 18 C 1S -0.01109 -0.00491 -0.01062 0.00845 0.00052 46 1PX -0.00180 -0.00242 -0.00460 -0.00055 0.01429 47 1PY 0.01161 -0.00489 0.00279 -0.00298 0.00209 48 1PZ 0.00894 0.00649 0.01011 -0.00622 -0.00259 49 19 H 1S 0.00355 -0.00058 0.00500 0.00205 -0.00985 50 20 H 1S 0.00106 0.00104 0.00139 0.00327 0.03586 51 21 C 1S -0.00776 -0.00107 -0.00276 0.03050 -0.01767 52 1PX 0.02078 -0.01173 -0.00088 -0.00177 -0.00315 53 1PY 0.00432 0.00678 0.00732 -0.01628 -0.00574 54 1PZ 0.02749 -0.00263 0.00455 -0.05369 0.01846 55 22 H 1S -0.01470 0.00584 -0.00776 0.00824 0.00560 56 23 H 1S 0.04603 -0.01888 0.03340 -0.01336 0.00338 11 12 13 14 15 11 1PX 0.80609 12 1PY 0.05583 0.96569 13 1PZ 0.08750 -0.06029 0.99842 14 5 H 1S -0.03077 0.33016 -0.73443 0.86225 15 6 O 1S 0.02834 -0.03706 -0.02001 0.01648 1.85793 16 1PX -0.03289 0.03633 0.00904 0.03079 -0.10669 17 1PY 0.02202 0.06037 -0.01550 0.02386 -0.24133 18 1PZ 0.03869 -0.03961 -0.02267 0.00161 -0.00892 19 7 C 1S -0.03947 0.05108 0.01476 0.03633 0.06672 20 1PX 0.01292 0.02350 -0.01427 0.03543 0.11946 21 1PY 0.05152 -0.03317 -0.05036 0.06602 -0.24940 22 1PZ -0.00144 -0.03110 0.00257 -0.02694 -0.10796 23 8 H 1S -0.02984 -0.00075 0.01022 -0.00882 0.00895 24 9 H 1S -0.05733 0.01238 0.03955 0.00233 -0.00558 25 10 C 1S 0.01250 -0.01049 -0.01069 0.00146 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0.00107 -0.00276 0.03050 0.00008 46 1PX 0.02078 0.01173 -0.00088 -0.00177 0.00090 47 1PY -0.00432 0.00678 -0.00732 0.01628 0.00106 48 1PZ 0.02749 0.00263 0.00455 -0.05369 -0.00149 49 19 H 1S -0.01470 -0.00584 -0.00776 0.00824 -0.00032 50 20 H 1S 0.04603 0.01888 0.03340 -0.01336 -0.00003 51 21 C 1S -0.01109 0.00491 -0.01062 0.00845 -0.00719 52 1PX -0.00180 0.00242 -0.00460 -0.00055 0.00571 53 1PY -0.01161 -0.00489 -0.00279 0.00298 0.00384 54 1PZ 0.00894 -0.00649 0.01011 -0.00622 0.00578 55 22 H 1S 0.00355 0.00058 0.00500 0.00205 0.00217 56 23 H 1S 0.00106 -0.00104 0.00139 0.00327 0.00366 16 17 18 19 20 16 1PX 1.41723 17 1PY -0.00220 1.42859 18 1PZ 0.28152 -0.12209 1.78311 19 7 C 1S -0.14257 0.34600 0.14012 1.11995 20 1PX -0.02642 0.38247 0.13917 -0.10242 0.97696 21 1PY 0.26726 -0.44644 -0.32211 0.00000 0.00000 22 1PZ 0.12675 -0.34647 -0.01756 0.09378 0.10553 23 8 H 1S -0.04585 -0.03260 -0.08901 0.56228 0.16413 24 9 H 1S 0.02130 -0.04601 0.05327 0.55520 -0.76385 25 10 C 1S 0.00889 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1S 0.86772 25 10 C 1S 1.12001 26 1PX 1.02949 27 1PY 1.01269 28 1PZ 1.01032 29 11 H 1S 0.85345 30 12 C 1S 1.09983 31 1PX 0.96242 32 1PY 1.07546 33 1PZ 0.98443 34 13 H 1S 0.86011 35 14 C 1S 1.12001 36 1PX 1.02949 37 1PY 1.01268 38 1PZ 1.01032 39 15 H 1S 0.85345 40 16 C 1S 1.09983 41 1PX 0.96242 42 1PY 1.07546 43 1PZ 0.98444 44 17 H 1S 0.86011 45 18 C 1S 1.09257 46 1PX 1.14960 47 1PY 1.00040 48 1PZ 1.01407 49 19 H 1S 0.85915 50 20 H 1S 0.86613 51 21 C 1S 1.09257 52 1PX 1.14960 53 1PY 1.00040 54 1PZ 1.01407 55 22 H 1S 0.85914 56 23 H 1S 0.86613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.486861 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.897363 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862251 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.897364 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862251 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.486862 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.860111 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.172513 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853453 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.122140 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.860111 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256642 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.859146 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.866134 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.256642 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859145 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.866134 Mulliken charges: 1 1 O -0.486861 2 C 0.102637 3 H 0.137749 4 C 0.102636 5 H 0.137749 6 O -0.486862 7 C 0.229430 8 H 0.111519 9 H 0.132281 10 C -0.172513 11 H 0.146547 12 C -0.122141 13 H 0.139889 14 C -0.172513 15 H 0.146547 16 C -0.122140 17 H 0.139889 18 C -0.256642 19 H 0.140854 20 H 0.133866 21 C -0.256642 22 H 0.140855 23 H 0.133866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.486861 2 C 0.240385 4 C 0.240385 6 O -0.486862 7 C 0.473230 10 C -0.025966 12 C 0.017748 14 C -0.025966 16 C 0.017748 18 C 0.018078 21 C 0.018080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6003 Y= 0.0000 Z= 0.4175 Tot= 1.6538 N-N= 3.891612023638D+02 E-N=-7.018792421211D+02 KE=-3.769773331051D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162135 -1.094520 2 O -1.105245 -1.058914 3 O -1.046785 -0.881935 4 O -0.970558 -0.983887 5 O -0.959393 -0.976112 6 O -0.949806 -0.960178 7 O -0.858981 -0.813198 8 O -0.807058 -0.777695 9 O -0.773761 -0.781759 10 O -0.761317 -0.785813 11 O -0.664969 -0.657194 12 O -0.649600 -0.635092 13 O -0.636076 -0.623965 14 O -0.615146 -0.556201 15 O -0.565826 -0.554655 16 O -0.562371 -0.550269 17 O -0.556088 -0.522119 18 O -0.518216 -0.488725 19 O -0.517988 -0.521248 20 O -0.502783 -0.525090 21 O -0.492130 -0.458985 22 O -0.487806 -0.515542 23 O -0.470392 -0.350186 24 O -0.469463 -0.462482 25 O -0.436436 -0.439597 26 O -0.414162 -0.436395 27 O -0.413782 -0.433920 28 O -0.381315 -0.379826 29 O -0.380575 -0.322353 30 O -0.356222 -0.301011 31 V 0.028520 -0.286036 32 V 0.059954 -0.202161 33 V 0.080319 -0.165602 34 V 0.111045 -0.172430 35 V 0.121967 -0.226936 36 V 0.125420 -0.213527 37 V 0.134081 -0.204843 38 V 0.139399 -0.229749 39 V 0.144769 -0.210359 40 V 0.146747 -0.197016 41 V 0.154364 -0.242802 42 V 0.165582 -0.116712 43 V 0.174549 -0.234498 44 V 0.185978 -0.276692 45 V 0.192461 -0.270829 46 V 0.195951 -0.250350 47 V 0.202032 -0.273163 48 V 0.202892 -0.250414 49 V 0.205081 -0.251828 50 V 0.209089 -0.272242 51 V 0.221512 -0.255643 52 V 0.222241 -0.252628 53 V 0.223387 -0.246665 54 V 0.224593 -0.216144 55 V 0.233825 -0.269820 56 V 0.234278 -0.279183 Total kinetic energy from orbitals=-3.769773331051D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000130786 0.000209176 0.000150816 2 6 0.000029712 0.000007742 -0.000013030 3 1 -0.000003551 -0.000003754 0.000000185 4 6 0.000028841 -0.000007924 -0.000012252 5 1 -0.000003429 0.000003690 0.000000033 6 8 0.000131135 -0.000210259 0.000150687 7 6 -0.000002872 0.000000735 -0.000022298 8 1 0.000035140 0.000000411 -0.000361637 9 1 -0.000366101 0.000000106 0.000085588 10 6 0.000001207 -0.000001559 0.000008510 11 1 0.000001986 0.000001199 0.000002309 12 6 0.000006816 -0.000000070 -0.000001995 13 1 -0.000000033 0.000000713 -0.000000052 14 6 0.000001034 0.000001614 0.000008854 15 1 0.000002029 -0.000001100 0.000002252 16 6 0.000006159 0.000000215 -0.000001564 17 1 -0.000000001 -0.000000758 -0.000000024 18 6 -0.000005688 -0.000003895 0.000000444 19 1 0.000005467 -0.000000022 0.000001450 20 1 0.000000739 0.000000285 -0.000000049 21 6 -0.000006013 0.000003407 0.000000034 22 1 0.000005977 0.000000216 0.000001783 23 1 0.000000660 -0.000000169 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366101 RMS 0.000080239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375653 RMS 0.000054122 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01255 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03938 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05500 0.06857 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08736 0.09520 0.10107 0.10364 Eigenvalues --- 0.11507 0.11975 0.12057 0.15987 0.15998 Eigenvalues --- 0.16293 0.18921 0.20783 0.23749 0.24149 Eigenvalues --- 0.25432 0.25787 0.27145 0.27714 0.27806 Eigenvalues --- 0.29933 0.32905 0.32905 0.32939 0.32939 Eigenvalues --- 0.33159 0.33159 0.33287 0.33287 0.33672 Eigenvalues --- 0.33712 0.36129 0.36216 0.36216 0.36230 Eigenvalues --- 0.39145 0.39320 0.50943 RFO step: Lambda=-1.41322863D-06 EMin= 3.62555838D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042778 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72837 -0.00004 0.00000 -0.00008 -0.00008 2.72829 R2 2.71915 -0.00027 0.00000 -0.00076 -0.00076 2.71840 R3 2.09159 0.00000 0.00000 -0.00001 -0.00001 2.09159 R4 2.94319 -0.00004 0.00000 0.00002 0.00002 2.94321 R5 2.72837 -0.00004 0.00000 -0.00008 -0.00008 2.72829 R6 2.93619 0.00000 0.00000 -0.00001 -0.00001 2.93618 R7 2.09159 0.00000 0.00000 -0.00001 -0.00001 2.09159 R8 2.93619 0.00000 0.00000 -0.00001 -0.00001 2.93618 R9 2.71916 -0.00027 0.00000 -0.00076 -0.00076 2.71840 R10 2.07818 -0.00036 0.00000 -0.00107 -0.00107 2.07711 R11 2.07888 -0.00038 0.00000 -0.00112 -0.00112 2.07776 R12 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03745 R13 2.86815 0.00000 0.00000 -0.00003 -0.00003 2.86812 R14 2.53609 0.00001 0.00000 -0.00001 -0.00001 2.53608 R15 2.09219 0.00000 0.00000 0.00000 0.00000 2.09218 R16 2.93039 0.00000 0.00000 0.00001 0.00001 2.93040 R17 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03745 R18 2.86815 0.00000 0.00000 -0.00003 -0.00003 2.86812 R19 2.09219 0.00000 0.00000 0.00000 0.00000 2.09218 R20 2.93039 0.00000 0.00000 0.00001 0.00001 2.93040 R21 2.08773 0.00001 0.00000 0.00002 0.00002 2.08775 R22 2.08551 0.00000 0.00000 0.00000 0.00000 2.08551 R23 2.91801 -0.00001 0.00000 0.00002 0.00002 2.91803 R24 2.08773 0.00001 0.00000 0.00002 0.00002 2.08774 R25 2.08551 0.00000 0.00000 0.00000 0.00000 2.08551 A1 1.91076 -0.00004 0.00000 -0.00016 -0.00016 1.91060 A2 1.99169 0.00000 0.00000 0.00006 0.00006 1.99175 A3 1.81440 0.00002 0.00000 0.00015 0.00015 1.81455 A4 1.95089 0.00000 0.00000 0.00012 0.00012 1.95100 A5 1.83652 -0.00003 0.00000 -0.00011 -0.00011 1.83641 A6 1.91454 0.00001 0.00000 0.00000 0.00000 1.91453 A7 1.95100 0.00000 0.00000 -0.00024 -0.00024 1.95076 A8 1.83652 -0.00003 0.00000 -0.00011 -0.00011 1.83641 A9 1.81440 0.00002 0.00000 0.00015 0.00015 1.81455 A10 1.95100 0.00000 0.00000 -0.00023 -0.00023 1.95076 A11 1.99169 0.00000 0.00000 0.00006 0.00006 1.99175 A12 1.91454 0.00001 0.00000 0.00000 0.00000 1.91453 A13 1.95089 0.00000 0.00000 0.00011 0.00011 1.95100 A14 1.91076 -0.00004 0.00000 -0.00016 -0.00016 1.91059 A15 1.87030 0.00014 0.00000 0.00039 0.00039 1.87070 A16 1.91207 -0.00004 0.00000 -0.00015 -0.00015 1.91192 A17 1.87355 -0.00004 0.00000 -0.00010 -0.00010 1.87344 A18 1.91207 -0.00004 0.00000 -0.00015 -0.00015 1.91191 A19 1.87355 -0.00004 0.00000 -0.00010 -0.00010 1.87344 A20 2.01657 0.00002 0.00000 0.00015 0.00015 2.01672 A21 2.08004 0.00000 0.00000 -0.00001 -0.00001 2.08003 A22 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A23 1.99981 0.00000 0.00000 0.00001 0.00001 1.99982 A24 1.84534 0.00000 0.00000 0.00008 0.00008 1.84542 A25 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A26 1.90739 0.00000 0.00000 -0.00005 -0.00005 1.90734 A27 1.97472 0.00001 0.00000 0.00000 0.00000 1.97472 A28 1.87397 0.00000 0.00000 -0.00003 -0.00003 1.87394 A29 1.93128 -0.00001 0.00000 0.00000 0.00000 1.93127 A30 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A31 1.99981 0.00000 0.00000 0.00001 0.00001 1.99982 A32 2.08004 0.00000 0.00000 -0.00001 -0.00001 2.08003 A33 1.84534 0.00000 0.00000 0.00008 0.00008 1.84542 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.90739 0.00000 0.00000 -0.00005 -0.00005 1.90734 A36 1.97472 0.00001 0.00000 0.00000 0.00000 1.97472 A37 1.87397 0.00000 0.00000 -0.00003 -0.00003 1.87394 A38 1.93128 -0.00001 0.00000 0.00000 0.00000 1.93128 A39 1.90692 0.00000 0.00000 -0.00001 -0.00001 1.90691 A40 1.91160 0.00000 0.00000 0.00002 0.00002 1.91162 A41 1.91981 0.00000 0.00000 -0.00001 -0.00001 1.91981 A42 1.85902 0.00000 0.00000 0.00001 0.00001 1.85903 A43 1.93618 0.00000 0.00000 -0.00002 -0.00002 1.93616 A44 1.92925 0.00000 0.00000 0.00001 0.00001 1.92926 A45 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A46 1.90692 0.00000 0.00000 -0.00001 -0.00001 1.90691 A47 1.91160 0.00000 0.00000 0.00001 0.00001 1.91162 A48 1.93618 0.00000 0.00000 -0.00002 -0.00002 1.93616 A49 1.92925 0.00000 0.00000 0.00001 0.00001 1.92926 A50 1.85902 0.00000 0.00000 0.00001 0.00001 1.85903 D1 0.19606 -0.00001 0.00000 0.00019 0.00019 0.19625 D2 2.29504 -0.00001 0.00000 0.00028 0.00028 2.29532 D3 -1.88097 0.00000 0.00000 0.00038 0.00038 -1.88059 D4 -0.32214 -0.00002 0.00000 -0.00043 -0.00043 -0.32257 D5 1.75089 0.00000 0.00000 -0.00046 -0.00046 1.75043 D6 -2.33009 -0.00002 0.00000 -0.00045 -0.00045 -2.33053 D7 1.97762 0.00001 0.00000 0.00016 0.00016 1.97777 D8 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D9 -2.20432 -0.00001 0.00000 -0.00019 -0.00019 -2.20451 D10 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D11 -1.97765 -0.00001 0.00000 -0.00013 -0.00013 -1.97779 D12 2.10123 -0.00001 0.00000 -0.00033 -0.00033 2.10090 D13 -2.10126 0.00001 0.00000 0.00035 0.00035 -2.10091 D14 2.20429 0.00001 0.00000 0.00021 0.00021 2.20450 D15 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D16 -2.29501 0.00001 0.00000 -0.00029 -0.00029 -2.29531 D17 -0.19603 0.00001 0.00000 -0.00021 -0.00021 -0.19624 D18 1.88100 0.00000 0.00000 -0.00040 -0.00040 1.88060 D19 1.25067 0.00001 0.00000 0.00021 0.00021 1.25088 D20 -0.89165 0.00000 0.00000 0.00016 0.00016 -0.89150 D21 -3.02037 0.00000 0.00000 0.00019 0.00019 -3.02018 D22 -0.97660 0.00000 0.00000 0.00005 0.00005 -0.97656 D23 -3.11892 -0.00001 0.00000 -0.00001 -0.00001 -3.11893 D24 1.03554 0.00000 0.00000 0.00003 0.00003 1.03558 D25 -3.00681 0.00003 0.00000 0.00032 0.00032 -3.00649 D26 1.13405 0.00002 0.00000 0.00027 0.00027 1.13432 D27 -0.99467 0.00003 0.00000 0.00030 0.00030 -0.99436 D28 3.00684 -0.00003 0.00000 -0.00034 -0.00034 3.00650 D29 -1.13403 -0.00002 0.00000 -0.00028 -0.00028 -1.13431 D30 0.99469 -0.00003 0.00000 -0.00032 -0.00032 0.99437 D31 0.97662 0.00000 0.00000 -0.00006 -0.00006 0.97656 D32 3.11894 0.00001 0.00000 -0.00001 -0.00001 3.11893 D33 -1.03552 0.00000 0.00000 -0.00005 -0.00005 -1.03557 D34 -1.25064 -0.00001 0.00000 -0.00023 -0.00023 -1.25087 D35 0.89167 0.00000 0.00000 -0.00017 -0.00017 0.89150 D36 3.02039 0.00000 0.00000 -0.00021 -0.00021 3.02018 D37 0.32213 0.00002 0.00000 0.00043 0.00043 0.32256 D38 -1.75091 0.00000 0.00000 0.00047 0.00047 -1.75044 D39 2.33007 0.00002 0.00000 0.00046 0.00046 2.33053 D40 2.12559 0.00000 0.00000 0.00009 0.00009 2.12568 D41 0.01336 0.00000 0.00000 0.00003 0.00003 0.01340 D42 -2.12269 0.00000 0.00000 0.00006 0.00006 -2.12263 D43 -1.03112 0.00000 0.00000 0.00005 0.00005 -1.03107 D44 3.13984 0.00000 0.00000 0.00000 0.00000 3.13983 D45 1.00378 0.00000 0.00000 0.00002 0.00002 1.00381 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.12522 0.00000 0.00000 -0.00003 -0.00003 3.12519 D48 -3.12522 0.00000 0.00000 0.00004 0.00004 -3.12519 D49 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D50 -1.09055 0.00000 0.00000 0.00007 0.00007 -1.09047 D51 -3.12071 0.00000 0.00000 0.00005 0.00005 -3.12065 D52 1.03876 -0.00001 0.00000 0.00003 0.00003 1.03879 D53 -3.08424 0.00000 0.00000 0.00002 0.00002 -3.08423 D54 1.16878 0.00000 0.00000 0.00000 0.00000 1.16878 D55 -0.95494 0.00000 0.00000 -0.00002 -0.00002 -0.95496 D56 1.03615 0.00000 0.00000 0.00004 0.00004 1.03619 D57 -0.99401 0.00000 0.00000 0.00002 0.00002 -0.99399 D58 -3.11773 -0.00001 0.00000 0.00000 0.00000 -3.11773 D59 1.03113 0.00000 0.00000 -0.00006 -0.00006 1.03107 D60 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13984 D61 -1.00378 0.00000 0.00000 -0.00003 -0.00003 -1.00381 D62 -2.12559 0.00000 0.00000 -0.00009 -0.00009 -2.12568 D63 -0.01337 0.00000 0.00000 -0.00003 -0.00003 -0.01340 D64 2.12269 0.00000 0.00000 -0.00006 -0.00006 2.12263 D65 -1.03876 0.00001 0.00000 -0.00004 -0.00004 -1.03880 D66 1.09055 0.00000 0.00000 -0.00008 -0.00008 1.09047 D67 3.12071 0.00000 0.00000 -0.00006 -0.00006 3.12065 D68 0.95495 0.00000 0.00000 0.00001 0.00001 0.95496 D69 3.08425 0.00000 0.00000 -0.00002 -0.00002 3.08423 D70 -1.16877 0.00000 0.00000 -0.00001 -0.00001 -1.16878 D71 3.11773 0.00001 0.00000 -0.00001 -0.00001 3.11772 D72 -1.03615 0.00000 0.00000 -0.00004 -0.00004 -1.03619 D73 0.99401 0.00000 0.00000 -0.00003 -0.00003 0.99399 D74 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D75 -2.11184 0.00000 0.00000 0.00003 0.00003 -2.11180 D76 2.11317 0.00000 0.00000 0.00003 0.00003 2.11319 D77 2.11183 0.00000 0.00000 -0.00002 -0.00002 2.11181 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.05819 0.00000 0.00000 0.00000 0.00000 -2.05819 D80 -2.11318 0.00000 0.00000 -0.00002 -0.00002 -2.11319 D81 2.05818 0.00000 0.00000 0.00001 0.00001 2.05819 D82 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.002997 0.001800 NO RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-7.066227D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.655586 -1.157998 -0.205651 2 6 0 0.407515 0.779271 -0.822077 3 1 0 0.460731 1.232323 -1.830522 4 6 0 0.407107 -0.778208 -0.823285 5 1 0 0.460080 -1.229722 -1.832433 6 8 0 1.656188 1.157450 -0.203845 7 6 0 2.266177 -0.000899 0.392362 8 1 0 2.074050 -0.001691 1.474599 9 1 0 3.325781 -0.000946 0.098849 10 6 0 -2.034385 -0.669969 -0.667839 11 1 0 -2.809085 -1.306772 -1.063786 12 6 0 -0.815765 -1.302141 -0.020632 13 1 0 -0.841425 -2.408911 -0.032945 14 6 0 -2.034035 0.672067 -0.666798 15 1 0 -2.808403 1.309888 -1.061757 16 6 0 -0.815084 1.302599 -0.018614 17 1 0 -0.840168 2.409400 -0.029213 18 6 0 -0.737752 -0.772997 1.434907 19 1 0 0.173783 -1.168340 1.917983 20 1 0 -1.593207 -1.160405 2.014605 21 6 0 -0.737347 0.771160 1.436103 22 1 0 0.174395 1.165276 1.919789 23 1 0 -1.592599 1.158117 2.016402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.385513 0.000000 3 H 3.127542 1.106820 0.000000 4 C 1.443749 1.557479 2.249363 0.000000 5 H 2.020098 2.249364 2.462046 1.106820 0.000000 6 O 2.315448 1.443750 2.020100 2.385514 3.127549 7 C 1.438513 2.353328 3.117962 2.353327 3.117965 8 H 2.082162 2.943121 3.879358 2.943119 3.879358 9 H 2.054518 3.158025 3.667688 3.158026 3.667695 10 C 3.750690 2.843758 3.346065 2.448828 2.809263 11 H 4.548826 3.841421 4.210295 3.268197 3.359196 12 C 2.482455 2.543817 3.365806 1.553761 2.217126 13 H 2.798155 3.513841 4.264443 2.200605 2.514469 14 C 4.144285 2.448830 2.809270 2.843758 3.346060 15 H 5.172095 3.268199 3.359204 3.841420 4.210289 16 C 3.491952 1.553761 2.217128 2.543817 3.365804 17 H 4.357320 2.200605 2.514471 3.513842 4.264441 18 C 2.927067 2.969031 4.015059 2.531829 3.509830 19 H 2.589530 3.369828 4.460584 2.778704 3.761828 20 H 3.934996 3.976430 4.972807 3.492986 4.361249 21 C 3.484700 2.531828 3.509830 2.969032 4.015058 22 H 3.479802 2.778700 3.761824 3.369828 4.460583 23 H 4.566466 3.492984 4.361250 3.976430 4.972806 6 7 8 9 10 6 O 0.000000 7 C 1.438513 0.000000 8 H 2.082160 1.099159 0.000000 9 H 2.054518 1.099505 1.859978 0.000000 10 C 4.144282 4.479566 4.681439 5.455894 0.000000 11 H 5.172094 5.439114 5.656116 6.379145 1.078171 12 C 3.491948 3.370780 3.503986 4.342786 1.517746 13 H 4.357316 3.954313 4.070306 4.814693 2.202308 14 C 3.750689 4.479568 4.681442 5.455895 1.342037 15 H 4.548826 5.439116 5.656120 6.379146 2.161968 16 C 2.482451 3.370783 3.503992 4.342786 2.408155 17 H 2.798154 3.954320 4.070317 4.814696 3.364002 18 C 3.484692 3.272098 2.915942 4.346655 2.472531 19 H 3.479795 2.840519 2.273471 3.821930 3.436692 20 H 4.566458 4.344073 3.883683 5.404712 2.762367 21 C 2.927057 3.272099 2.915945 4.346655 2.861072 22 H 2.589516 2.840519 2.273477 3.821928 3.865573 23 H 3.934986 4.344074 3.883686 5.404711 3.277533 11 12 13 14 15 11 H 0.000000 12 C 2.249782 0.000000 13 H 2.479724 1.107136 0.000000 14 C 2.161968 2.408155 3.364003 0.000000 15 H 2.616660 3.446337 4.330926 1.078171 0.000000 16 C 3.446337 2.604741 3.711631 1.517746 2.249782 17 H 4.330925 3.711631 4.818312 2.202307 2.479722 18 C 3.289195 1.550700 2.200353 2.861070 3.854780 19 H 4.219907 2.180673 2.525031 3.865572 4.890183 20 H 3.313046 2.183276 2.513245 3.277531 4.128323 21 C 3.854782 2.535114 3.504537 2.472531 3.289195 22 H 4.890184 3.291473 4.197603 3.436692 4.219907 23 H 4.128326 3.287225 4.181838 2.762367 3.313046 16 17 18 19 20 16 C 0.000000 17 H 1.107136 0.000000 18 C 2.535114 3.504538 0.000000 19 H 3.291474 4.197605 1.104787 0.000000 20 H 3.287224 4.181838 1.103602 1.769647 0.000000 21 C 1.550701 2.200354 1.544157 2.196366 2.190457 22 H 2.180673 2.525033 2.196366 2.333617 2.922704 23 H 2.183276 2.513246 2.190457 2.922703 2.318523 21 22 23 21 C 0.000000 22 H 1.104787 0.000000 23 H 1.103602 1.769648 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.675296 1.157724 -0.251448 2 6 0 -0.417649 -0.778736 -0.850714 3 1 0 -0.455710 -1.231014 -1.860192 4 6 0 -0.417649 0.778744 -0.850706 5 1 0 -0.455705 1.231032 -1.860180 6 8 0 -1.675291 -1.157724 -0.251449 7 6 0 -2.294413 -0.000001 0.336503 8 1 0 -2.118432 -0.000004 1.421483 9 1 0 -3.349526 -0.000003 0.027235 10 6 0 2.021285 0.671024 -0.658985 11 1 0 2.801624 1.308339 -1.042850 12 6 0 0.792984 1.302371 -0.029515 13 1 0 0.818521 2.409157 -0.040585 14 6 0 2.021287 -0.671013 -0.658991 15 1 0 2.801628 -1.308321 -1.042864 16 6 0 0.792987 -1.302370 -0.029531 17 1 0 0.818528 -2.409156 -0.040615 18 6 0 0.693438 0.772070 1.424288 19 1 0 -0.225301 1.166797 1.894036 20 1 0 1.540055 1.159250 2.016968 21 6 0 0.693439 -0.772087 1.424279 22 1 0 -0.225301 -1.166820 1.894021 23 1 0 1.540055 -1.159273 2.016955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948927 1.1849541 1.0822331 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1832415854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2_Exo_FinalProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000040 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671576341 A.U. after 8 cycles NFock= 7 Conv=0.61D-08 -V/T= 0.9970 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 8 0.000014491 -0.000034929 -0.000008939 2 6 -0.000036234 0.000028897 -0.000034202 3 1 -0.000002935 -0.000004758 0.000007331 4 6 -0.000036553 -0.000028681 -0.000034216 5 1 -0.000002812 0.000004794 0.000007165 6 8 0.000014518 0.000034597 -0.000009252 7 6 0.000099084 0.000000226 0.000058730 8 1 0.000018008 -0.000000105 -0.000026023 9 1 -0.000030410 -0.000000042 0.000025814 10 6 -0.000001436 -0.000004322 0.000003215 11 1 -0.000000406 0.000000033 -0.000000097 12 6 -0.000008096 -0.000001848 -0.000003581 13 1 0.000000161 -0.000000479 -0.000000795 14 6 -0.000001283 0.000004198 0.000002705 15 1 -0.000000438 -0.000000038 -0.000000049 16 6 -0.000008345 0.000001930 -0.000003099 17 1 0.000000287 0.000000430 -0.000000734 18 6 -0.000009786 0.000000527 0.000005511 19 1 -0.000000055 -0.000002497 0.000003826 20 1 0.000001154 0.000001009 -0.000001208 21 6 -0.000010043 -0.000000536 0.000005202 22 1 -0.000000020 0.000002520 0.000003858 23 1 0.000001148 -0.000000926 -0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099084 RMS 0.000019488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060057 RMS 0.000011814 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.67D-07 DEPred=-7.07D-07 R= 9.44D-01 Trust test= 9.44D-01 RLast= 2.66D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01266 0.01617 Eigenvalues --- 0.01886 0.01902 0.02744 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04377 0.04909 0.04961 Eigenvalues --- 0.05168 0.05228 0.05515 0.06857 0.07160 Eigenvalues --- 0.07701 0.07768 0.07850 0.07851 0.08374 Eigenvalues --- 0.08462 0.08751 0.09520 0.10115 0.10365 Eigenvalues --- 0.11509 0.11977 0.12049 0.15986 0.15998 Eigenvalues --- 0.16291 0.18921 0.20912 0.23778 0.24149 Eigenvalues --- 0.25374 0.25787 0.27066 0.27695 0.27807 Eigenvalues --- 0.29449 0.29999 0.32905 0.32905 0.32939 Eigenvalues --- 0.32965 0.33159 0.33161 0.33287 0.33288 Eigenvalues --- 0.33696 0.36128 0.36216 0.36216 0.36762 Eigenvalues --- 0.39319 0.45146 0.50937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.80918833D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94662 0.05338 Iteration 1 RMS(Cart)= 0.00017018 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72829 0.00006 0.00000 0.00013 0.00014 2.72843 R2 2.71840 0.00005 0.00004 0.00006 0.00010 2.71850 R3 2.09159 -0.00001 0.00000 -0.00003 -0.00003 2.09156 R4 2.94321 0.00003 0.00000 0.00008 0.00008 2.94329 R5 2.72829 0.00006 0.00000 0.00013 0.00014 2.72843 R6 2.93618 0.00002 0.00000 0.00006 0.00006 2.93624 R7 2.09159 -0.00001 0.00000 -0.00003 -0.00003 2.09156 R8 2.93618 0.00002 0.00000 0.00006 0.00006 2.93624 R9 2.71840 0.00005 0.00004 0.00006 0.00010 2.71850 R10 2.07711 -0.00003 0.00006 -0.00019 -0.00013 2.07698 R11 2.07776 -0.00004 0.00006 -0.00022 -0.00016 2.07761 R12 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R13 2.86812 0.00000 0.00000 0.00000 0.00000 2.86813 R14 2.53608 0.00000 0.00000 0.00001 0.00001 2.53609 R15 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R16 2.93040 0.00001 0.00000 0.00003 0.00003 2.93043 R17 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R18 2.86812 0.00000 0.00000 0.00000 0.00000 2.86813 R19 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R20 2.93040 0.00001 0.00000 0.00003 0.00003 2.93043 R21 2.08775 0.00000 0.00000 0.00001 0.00001 2.08775 R22 2.08551 0.00000 0.00000 -0.00001 -0.00001 2.08550 R23 2.91803 0.00001 0.00000 0.00001 0.00001 2.91804 R24 2.08774 0.00000 0.00000 0.00001 0.00001 2.08775 R25 2.08551 0.00000 0.00000 -0.00001 -0.00001 2.08550 A1 1.91060 0.00002 0.00001 0.00008 0.00009 1.91068 A2 1.99175 0.00000 0.00000 -0.00003 -0.00003 1.99172 A3 1.81455 0.00000 -0.00001 0.00001 0.00000 1.81455 A4 1.95100 0.00000 -0.00001 -0.00003 -0.00004 1.95096 A5 1.83641 -0.00001 0.00001 -0.00003 -0.00002 1.83639 A6 1.91453 0.00000 0.00000 -0.00002 -0.00002 1.91452 A7 1.95076 0.00001 0.00001 0.00011 0.00012 1.95088 A8 1.83641 -0.00001 0.00001 -0.00003 -0.00002 1.83639 A9 1.81455 0.00000 -0.00001 0.00001 0.00000 1.81455 A10 1.95076 0.00001 0.00001 0.00010 0.00012 1.95088 A11 1.99175 0.00000 0.00000 -0.00003 -0.00003 1.99172 A12 1.91453 0.00000 0.00000 -0.00002 -0.00002 1.91452 A13 1.95100 0.00000 -0.00001 -0.00003 -0.00004 1.95096 A14 1.91059 0.00002 0.00001 0.00008 0.00009 1.91068 A15 1.87070 -0.00003 -0.00002 -0.00006 -0.00008 1.87062 A16 1.91192 0.00001 0.00001 0.00001 0.00001 1.91193 A17 1.87344 0.00002 0.00001 0.00008 0.00008 1.87352 A18 1.91191 0.00001 0.00001 0.00001 0.00002 1.91193 A19 1.87344 0.00002 0.00001 0.00008 0.00008 1.87353 A20 2.01672 -0.00002 -0.00001 -0.00010 -0.00011 2.01661 A21 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A22 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A23 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A24 1.84542 0.00000 0.00000 -0.00001 -0.00001 1.84541 A25 1.92793 0.00000 0.00000 -0.00001 -0.00001 1.92792 A26 1.90734 0.00001 0.00000 0.00009 0.00009 1.90743 A27 1.97472 0.00000 0.00000 -0.00001 -0.00001 1.97471 A28 1.87394 -0.00001 0.00000 -0.00006 -0.00006 1.87388 A29 1.93127 0.00000 0.00000 0.00000 0.00000 1.93128 A30 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A31 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A32 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A33 1.84542 0.00000 0.00000 -0.00001 -0.00001 1.84541 A34 1.92793 0.00000 0.00000 -0.00001 -0.00001 1.92792 A35 1.90734 0.00001 0.00000 0.00009 0.00009 1.90743 A36 1.97472 0.00000 0.00000 -0.00001 -0.00001 1.97471 A37 1.87394 -0.00001 0.00000 -0.00006 -0.00006 1.87388 A38 1.93128 0.00000 0.00000 0.00000 0.00000 1.93128 A39 1.90691 0.00000 0.00000 0.00003 0.00003 1.90694 A40 1.91162 0.00000 0.00000 -0.00002 -0.00002 1.91160 A41 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A42 1.85903 0.00000 0.00000 -0.00001 -0.00002 1.85901 A43 1.93616 0.00000 0.00000 0.00002 0.00002 1.93619 A44 1.92926 0.00000 0.00000 -0.00002 -0.00002 1.92924 A45 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A46 1.90691 0.00000 0.00000 0.00003 0.00003 1.90694 A47 1.91162 0.00000 0.00000 -0.00002 -0.00002 1.91160 A48 1.93616 0.00000 0.00000 0.00002 0.00002 1.93619 A49 1.92926 0.00000 0.00000 -0.00002 -0.00002 1.92924 A50 1.85903 0.00000 0.00000 -0.00002 -0.00002 1.85901 D1 0.19625 0.00000 -0.00001 -0.00006 -0.00007 0.19618 D2 2.29532 0.00000 -0.00001 -0.00010 -0.00012 2.29520 D3 -1.88059 0.00000 -0.00002 -0.00008 -0.00010 -1.88069 D4 -0.32257 0.00001 0.00002 0.00011 0.00014 -0.32243 D5 1.75043 0.00000 0.00002 0.00009 0.00012 1.75055 D6 -2.33053 0.00000 0.00002 0.00002 0.00004 -2.33049 D7 1.97777 -0.00001 -0.00001 -0.00002 -0.00002 1.97775 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.20451 0.00001 0.00001 0.00008 0.00009 -2.20441 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.97779 0.00001 0.00001 0.00002 0.00003 -1.97776 D12 2.10090 0.00001 0.00002 0.00010 0.00012 2.10102 D13 -2.10091 -0.00001 -0.00002 -0.00010 -0.00012 -2.10102 D14 2.20450 -0.00001 -0.00001 -0.00008 -0.00009 2.20441 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.29531 0.00000 0.00002 0.00010 0.00011 -2.29520 D17 -0.19624 0.00000 0.00001 0.00006 0.00007 -0.19617 D18 1.88060 0.00000 0.00002 0.00008 0.00010 1.88070 D19 1.25088 0.00000 -0.00001 -0.00009 -0.00010 1.25078 D20 -0.89150 0.00000 -0.00001 -0.00007 -0.00008 -0.89157 D21 -3.02018 -0.00001 -0.00001 -0.00012 -0.00013 -3.02031 D22 -0.97656 0.00000 0.00000 -0.00001 -0.00001 -0.97657 D23 -3.11893 0.00000 0.00000 0.00001 0.00001 -3.11892 D24 1.03558 0.00000 0.00000 -0.00004 -0.00005 1.03553 D25 -3.00649 0.00000 -0.00002 -0.00003 -0.00005 -3.00654 D26 1.13432 0.00000 -0.00001 -0.00001 -0.00002 1.13429 D27 -0.99436 0.00000 -0.00002 -0.00006 -0.00008 -0.99444 D28 3.00650 0.00000 0.00002 0.00003 0.00004 3.00654 D29 -1.13431 0.00000 0.00002 0.00001 0.00002 -1.13429 D30 0.99437 0.00000 0.00002 0.00006 0.00008 0.99444 D31 0.97656 0.00000 0.00000 0.00001 0.00001 0.97657 D32 3.11893 0.00000 0.00000 -0.00001 -0.00001 3.11892 D33 -1.03557 0.00000 0.00000 0.00004 0.00004 -1.03553 D34 -1.25087 0.00000 0.00001 0.00008 0.00009 -1.25078 D35 0.89150 0.00000 0.00001 0.00006 0.00007 0.89158 D36 3.02018 0.00001 0.00001 0.00012 0.00013 3.02031 D37 0.32256 -0.00001 -0.00002 -0.00011 -0.00013 0.32243 D38 -1.75044 0.00000 -0.00003 -0.00009 -0.00011 -1.75055 D39 2.33053 0.00000 -0.00002 -0.00001 -0.00004 2.33049 D40 2.12568 0.00000 0.00000 -0.00002 -0.00002 2.12566 D41 0.01340 0.00000 0.00000 0.00000 0.00000 0.01340 D42 -2.12263 0.00000 0.00000 0.00005 0.00005 -2.12258 D43 -1.03107 0.00000 0.00000 -0.00002 -0.00002 -1.03109 D44 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D45 1.00381 0.00000 0.00000 0.00005 0.00005 1.00385 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.12519 0.00000 0.00000 -0.00001 -0.00001 3.12518 D48 -3.12519 0.00000 0.00000 0.00001 0.00000 -3.12518 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -1.09047 0.00000 0.00000 -0.00008 -0.00008 -1.09056 D51 -3.12065 0.00000 0.00000 -0.00007 -0.00007 -3.12072 D52 1.03879 0.00000 0.00000 -0.00003 -0.00003 1.03876 D53 -3.08423 0.00000 0.00000 -0.00009 -0.00009 -3.08431 D54 1.16878 0.00000 0.00000 -0.00007 -0.00007 1.16871 D55 -0.95496 0.00000 0.00000 -0.00004 -0.00004 -0.95500 D56 1.03619 0.00000 0.00000 -0.00003 -0.00004 1.03615 D57 -0.99399 0.00000 0.00000 -0.00002 -0.00002 -0.99401 D58 -3.11773 0.00000 0.00000 0.00001 0.00001 -3.11771 D59 1.03107 0.00000 0.00000 0.00003 0.00003 1.03109 D60 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13983 D61 -1.00381 0.00000 0.00000 -0.00004 -0.00004 -1.00385 D62 -2.12568 0.00000 0.00000 0.00002 0.00002 -2.12566 D63 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D64 2.12263 0.00000 0.00000 -0.00005 -0.00005 2.12258 D65 -1.03880 0.00000 0.00000 0.00004 0.00004 -1.03876 D66 1.09047 0.00000 0.00000 0.00008 0.00009 1.09056 D67 3.12065 0.00000 0.00000 0.00007 0.00007 3.12072 D68 0.95496 0.00000 0.00000 0.00004 0.00004 0.95500 D69 3.08423 0.00000 0.00000 0.00009 0.00009 3.08431 D70 -1.16878 0.00000 0.00000 0.00007 0.00007 -1.16871 D71 3.11772 0.00000 0.00000 -0.00001 -0.00001 3.11771 D72 -1.03619 0.00000 0.00000 0.00004 0.00004 -1.03615 D73 0.99399 0.00000 0.00000 0.00002 0.00003 0.99401 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.11180 0.00000 0.00000 -0.00005 -0.00005 -2.11186 D76 2.11319 0.00000 0.00000 -0.00004 -0.00004 2.11316 D77 2.11181 0.00000 0.00000 0.00005 0.00005 2.11186 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.05819 0.00000 0.00000 0.00002 0.00002 -2.05817 D80 -2.11319 0.00000 0.00000 0.00003 0.00003 -2.11316 D81 2.05819 0.00000 0.00000 -0.00002 -0.00002 2.05817 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001199 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-3.632550D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4437 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.4385 -DE/DX = 0.0001 ! ! R3 R(2,3) 1.1068 -DE/DX = 0.0 ! ! R4 R(2,4) 1.5575 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4438 -DE/DX = 0.0001 ! ! R6 R(2,16) 1.5538 -DE/DX = 0.0 ! ! R7 R(4,5) 1.1068 -DE/DX = 0.0 ! ! R8 R(4,12) 1.5538 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4385 -DE/DX = 0.0001 ! ! R10 R(7,8) 1.0992 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0995 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0782 -DE/DX = 0.0 ! ! R13 R(10,12) 1.5177 -DE/DX = 0.0 ! ! R14 R(10,14) 1.342 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1071 -DE/DX = 0.0 ! ! R16 R(12,18) 1.5507 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0782 -DE/DX = 0.0 ! ! R18 R(14,16) 1.5177 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1071 -DE/DX = 0.0 ! ! R20 R(16,21) 1.5507 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1048 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1036 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5442 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1048 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1036 -DE/DX = 0.0 ! ! A1 A(4,1,7) 109.469 -DE/DX = 0.0 ! ! A2 A(3,2,4) 114.119 -DE/DX = 0.0 ! ! A3 A(3,2,6) 103.9662 -DE/DX = 0.0 ! ! A4 A(3,2,16) 111.7843 -DE/DX = 0.0 ! ! A5 A(4,2,6) 105.2185 -DE/DX = 0.0 ! ! A6 A(4,2,16) 109.6947 -DE/DX = 0.0 ! ! A7 A(6,2,16) 111.7703 -DE/DX = 0.0 ! ! A8 A(1,4,2) 105.2184 -DE/DX = 0.0 ! ! A9 A(1,4,5) 103.9661 -DE/DX = 0.0 ! ! A10 A(1,4,12) 111.7706 -DE/DX = 0.0 ! ! A11 A(2,4,5) 114.119 -DE/DX = 0.0 ! ! A12 A(2,4,12) 109.6947 -DE/DX = 0.0 ! ! A13 A(5,4,12) 111.7841 -DE/DX = 0.0 ! ! A14 A(2,6,7) 109.469 -DE/DX = 0.0 ! ! A15 A(1,7,6) 107.183 -DE/DX = 0.0 ! ! A16 A(1,7,8) 109.5448 -DE/DX = 0.0 ! ! A17 A(1,7,9) 107.3403 -DE/DX = 0.0 ! ! A18 A(6,7,8) 109.5446 -DE/DX = 0.0 ! ! A19 A(6,7,9) 107.3403 -DE/DX = 0.0 ! ! A20 A(8,7,9) 115.5496 -DE/DX = 0.0 ! ! A21 A(11,10,12) 119.1771 -DE/DX = 0.0 ! ! A22 A(11,10,14) 126.2354 -DE/DX = 0.0 ! ! A23 A(12,10,14) 114.581 -DE/DX = 0.0 ! ! A24 A(4,12,10) 105.7349 -DE/DX = 0.0 ! ! A25 A(4,12,13) 110.4621 -DE/DX = 0.0 ! ! A26 A(4,12,18) 109.2826 -DE/DX = 0.0 ! ! A27 A(10,12,13) 113.1432 -DE/DX = 0.0 ! ! A28 A(10,12,18) 107.3689 -DE/DX = 0.0 ! ! A29 A(13,12,18) 110.6539 -DE/DX = 0.0 ! ! A30 A(10,14,15) 126.2354 -DE/DX = 0.0 ! ! A31 A(10,14,16) 114.5811 -DE/DX = 0.0 ! ! A32 A(15,14,16) 119.1771 -DE/DX = 0.0 ! ! A33 A(2,16,14) 105.735 -DE/DX = 0.0 ! ! A34 A(2,16,17) 110.4621 -DE/DX = 0.0 ! ! A35 A(2,16,21) 109.2825 -DE/DX = 0.0 ! ! A36 A(14,16,17) 113.1431 -DE/DX = 0.0 ! ! A37 A(14,16,21) 107.3688 -DE/DX = 0.0 ! ! A38 A(17,16,21) 110.6539 -DE/DX = 0.0 ! ! A39 A(12,18,19) 109.2581 -DE/DX = 0.0 ! ! A40 A(12,18,20) 109.5277 -DE/DX = 0.0 ! ! A41 A(12,18,21) 109.9969 -DE/DX = 0.0 ! ! A42 A(19,18,20) 106.5145 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.9339 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.5385 -DE/DX = 0.0 ! ! A45 A(16,21,18) 109.9969 -DE/DX = 0.0 ! ! A46 A(16,21,22) 109.2581 -DE/DX = 0.0 ! ! A47 A(16,21,23) 109.5276 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.9339 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.5384 -DE/DX = 0.0 ! ! A50 A(22,21,23) 106.5145 -DE/DX = 0.0 ! ! D1 D(7,1,4,2) 11.2444 -DE/DX = 0.0 ! ! D2 D(7,1,4,5) 131.5121 -DE/DX = 0.0 ! ! D3 D(7,1,4,12) -107.7501 -DE/DX = 0.0 ! ! D4 D(4,1,7,6) -18.4817 -DE/DX = 0.0 ! ! D5 D(4,1,7,8) 100.2922 -DE/DX = 0.0 ! ! D6 D(4,1,7,9) -133.5297 -DE/DX = 0.0 ! ! D7 D(3,2,4,1) 113.3181 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) -0.0004 -DE/DX = 0.0 ! ! D9 D(3,2,4,12) -126.3089 -DE/DX = 0.0 ! ! D10 D(6,2,4,1) -0.0004 -DE/DX = 0.0 ! ! D11 D(6,2,4,5) -113.3189 -DE/DX = 0.0 ! ! D12 D(6,2,4,12) 120.3726 -DE/DX = 0.0 ! ! D13 D(16,2,4,1) -120.3732 -DE/DX = 0.0 ! ! D14 D(16,2,4,5) 126.3083 -DE/DX = 0.0 ! ! D15 D(16,2,4,12) -0.0002 -DE/DX = 0.0 ! ! D16 D(3,2,6,7) -131.5114 -DE/DX = 0.0 ! ! D17 D(4,2,6,7) -11.2437 -DE/DX = 0.0 ! ! D18 D(16,2,6,7) 107.7507 -DE/DX = 0.0 ! ! D19 D(3,2,16,14) 71.67 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) -51.079 -DE/DX = 0.0 ! ! D21 D(3,2,16,21) -173.0434 -DE/DX = 0.0 ! ! D22 D(4,2,16,14) -55.9525 -DE/DX = 0.0 ! ! D23 D(4,2,16,17) -178.7015 -DE/DX = 0.0 ! ! D24 D(4,2,16,21) 59.3341 -DE/DX = 0.0 ! ! D25 D(6,2,16,14) -172.2593 -DE/DX = 0.0 ! ! D26 D(6,2,16,17) 64.9917 -DE/DX = 0.0 ! ! D27 D(6,2,16,21) -56.9727 -DE/DX = 0.0 ! ! D28 D(1,4,12,10) 172.2596 -DE/DX = 0.0 ! ! D29 D(1,4,12,13) -64.9914 -DE/DX = 0.0 ! ! D30 D(1,4,12,18) 56.973 -DE/DX = 0.0 ! ! D31 D(2,4,12,10) 55.9528 -DE/DX = 0.0 ! ! D32 D(2,4,12,13) 178.7017 -DE/DX = 0.0 ! ! D33 D(2,4,12,18) -59.3338 -DE/DX = 0.0 ! ! D34 D(5,4,12,10) -71.6696 -DE/DX = 0.0 ! ! D35 D(5,4,12,13) 51.0793 -DE/DX = 0.0 ! ! D36 D(5,4,12,18) 173.0438 -DE/DX = 0.0 ! ! D37 D(2,6,7,1) 18.4814 -DE/DX = 0.0 ! ! D38 D(2,6,7,8) -100.2926 -DE/DX = 0.0 ! ! D39 D(2,6,7,9) 133.5294 -DE/DX = 0.0 ! ! D40 D(11,10,12,4) 121.7924 -DE/DX = 0.0 ! ! D41 D(11,10,12,13) 0.7676 -DE/DX = 0.0 ! ! D42 D(11,10,12,18) -121.6177 -DE/DX = 0.0 ! ! D43 D(14,10,12,4) -59.076 -DE/DX = 0.0 ! ! D44 D(14,10,12,13) 179.8992 -DE/DX = 0.0 ! ! D45 D(14,10,12,18) 57.5139 -DE/DX = 0.0 ! ! D46 D(11,10,14,15) -0.0001 -DE/DX = 0.0 ! ! D47 D(11,10,14,16) 179.0601 -DE/DX = 0.0 ! ! D48 D(12,10,14,15) -179.06 -DE/DX = 0.0 ! ! D49 D(12,10,14,16) 0.0001 -DE/DX = 0.0 ! ! D50 D(4,12,18,19) -62.4796 -DE/DX = 0.0 ! ! D51 D(4,12,18,20) -178.8002 -DE/DX = 0.0 ! ! D52 D(4,12,18,21) 59.5185 -DE/DX = 0.0 ! ! D53 D(10,12,18,19) -176.7133 -DE/DX = 0.0 ! ! D54 D(10,12,18,20) 66.9662 -DE/DX = 0.0 ! ! D55 D(10,12,18,21) -54.7152 -DE/DX = 0.0 ! ! D56 D(13,12,18,19) 59.3693 -DE/DX = 0.0 ! ! D57 D(13,12,18,20) -56.9513 -DE/DX = 0.0 ! ! D58 D(13,12,18,21) -178.6326 -DE/DX = 0.0 ! ! D59 D(10,14,16,2) 59.0757 -DE/DX = 0.0 ! ! D60 D(10,14,16,17) -179.8993 -DE/DX = 0.0 ! ! D61 D(10,14,16,21) -57.5141 -DE/DX = 0.0 ! ! D62 D(15,14,16,2) -121.7925 -DE/DX = 0.0 ! ! D63 D(15,14,16,17) -0.7676 -DE/DX = 0.0 ! ! D64 D(15,14,16,21) 121.6177 -DE/DX = 0.0 ! ! D65 D(2,16,21,18) -59.5187 -DE/DX = 0.0 ! ! D66 D(2,16,21,22) 62.4794 -DE/DX = 0.0 ! ! D67 D(2,16,21,23) 178.8001 -DE/DX = 0.0 ! ! D68 D(14,16,21,18) 54.7151 -DE/DX = 0.0 ! ! D69 D(14,16,21,22) 176.7132 -DE/DX = 0.0 ! ! D70 D(14,16,21,23) -66.9662 -DE/DX = 0.0 ! ! D71 D(17,16,21,18) 178.6324 -DE/DX = 0.0 ! ! D72 D(17,16,21,22) -59.3695 -DE/DX = 0.0 ! ! D73 D(17,16,21,23) 56.9512 -DE/DX = 0.0 ! ! D74 D(12,18,21,16) 0.0001 -DE/DX = 0.0 ! ! D75 D(12,18,21,22) -120.9974 -DE/DX = 0.0 ! ! D76 D(12,18,21,23) 121.0771 -DE/DX = 0.0 ! ! D77 D(19,18,21,16) 120.9975 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 0.0001 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -117.9255 -DE/DX = 0.0 ! ! D80 D(20,18,21,16) -121.077 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 117.9256 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.655586 -1.157998 -0.205651 2 6 0 0.407515 0.779271 -0.822077 3 1 0 0.460731 1.232323 -1.830522 4 6 0 0.407107 -0.778208 -0.823285 5 1 0 0.460080 -1.229722 -1.832433 6 8 0 1.656188 1.157450 -0.203845 7 6 0 2.266177 -0.000899 0.392362 8 1 0 2.074050 -0.001691 1.474599 9 1 0 3.325781 -0.000946 0.098849 10 6 0 -2.034385 -0.669969 -0.667839 11 1 0 -2.809085 -1.306772 -1.063786 12 6 0 -0.815765 -1.302141 -0.020632 13 1 0 -0.841425 -2.408911 -0.032945 14 6 0 -2.034035 0.672067 -0.666798 15 1 0 -2.808403 1.309888 -1.061757 16 6 0 -0.815084 1.302599 -0.018614 17 1 0 -0.840168 2.409400 -0.029213 18 6 0 -0.737752 -0.772997 1.434907 19 1 0 0.173783 -1.168340 1.917983 20 1 0 -1.593207 -1.160405 2.014605 21 6 0 -0.737347 0.771160 1.436103 22 1 0 0.174395 1.165276 1.919789 23 1 0 -1.592599 1.158117 2.016402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.385513 0.000000 3 H 3.127542 1.106820 0.000000 4 C 1.443749 1.557479 2.249363 0.000000 5 H 2.020098 2.249364 2.462046 1.106820 0.000000 6 O 2.315448 1.443750 2.020100 2.385514 3.127549 7 C 1.438513 2.353328 3.117962 2.353327 3.117965 8 H 2.082162 2.943121 3.879358 2.943119 3.879358 9 H 2.054518 3.158025 3.667688 3.158026 3.667695 10 C 3.750690 2.843758 3.346065 2.448828 2.809263 11 H 4.548826 3.841421 4.210295 3.268197 3.359196 12 C 2.482455 2.543817 3.365806 1.553761 2.217126 13 H 2.798155 3.513841 4.264443 2.200605 2.514469 14 C 4.144285 2.448830 2.809270 2.843758 3.346060 15 H 5.172095 3.268199 3.359204 3.841420 4.210289 16 C 3.491952 1.553761 2.217128 2.543817 3.365804 17 H 4.357320 2.200605 2.514471 3.513842 4.264441 18 C 2.927067 2.969031 4.015059 2.531829 3.509830 19 H 2.589530 3.369828 4.460584 2.778704 3.761828 20 H 3.934996 3.976430 4.972807 3.492986 4.361249 21 C 3.484700 2.531828 3.509830 2.969032 4.015058 22 H 3.479802 2.778700 3.761824 3.369828 4.460583 23 H 4.566466 3.492984 4.361250 3.976430 4.972806 6 7 8 9 10 6 O 0.000000 7 C 1.438513 0.000000 8 H 2.082160 1.099159 0.000000 9 H 2.054518 1.099505 1.859978 0.000000 10 C 4.144282 4.479566 4.681439 5.455894 0.000000 11 H 5.172094 5.439114 5.656116 6.379145 1.078171 12 C 3.491948 3.370780 3.503986 4.342786 1.517746 13 H 4.357316 3.954313 4.070306 4.814693 2.202308 14 C 3.750689 4.479568 4.681442 5.455895 1.342037 15 H 4.548826 5.439116 5.656120 6.379146 2.161968 16 C 2.482451 3.370783 3.503992 4.342786 2.408155 17 H 2.798154 3.954320 4.070317 4.814696 3.364002 18 C 3.484692 3.272098 2.915942 4.346655 2.472531 19 H 3.479795 2.840519 2.273471 3.821930 3.436692 20 H 4.566458 4.344073 3.883683 5.404712 2.762367 21 C 2.927057 3.272099 2.915945 4.346655 2.861072 22 H 2.589516 2.840519 2.273477 3.821928 3.865573 23 H 3.934986 4.344074 3.883686 5.404711 3.277533 11 12 13 14 15 11 H 0.000000 12 C 2.249782 0.000000 13 H 2.479724 1.107136 0.000000 14 C 2.161968 2.408155 3.364003 0.000000 15 H 2.616660 3.446337 4.330926 1.078171 0.000000 16 C 3.446337 2.604741 3.711631 1.517746 2.249782 17 H 4.330925 3.711631 4.818312 2.202307 2.479722 18 C 3.289195 1.550700 2.200353 2.861070 3.854780 19 H 4.219907 2.180673 2.525031 3.865572 4.890183 20 H 3.313046 2.183276 2.513245 3.277531 4.128323 21 C 3.854782 2.535114 3.504537 2.472531 3.289195 22 H 4.890184 3.291473 4.197603 3.436692 4.219907 23 H 4.128326 3.287225 4.181838 2.762367 3.313046 16 17 18 19 20 16 C 0.000000 17 H 1.107136 0.000000 18 C 2.535114 3.504538 0.000000 19 H 3.291474 4.197605 1.104787 0.000000 20 H 3.287224 4.181838 1.103602 1.769647 0.000000 21 C 1.550701 2.200354 1.544157 2.196366 2.190457 22 H 2.180673 2.525033 2.196366 2.333617 2.922704 23 H 2.183276 2.513246 2.190457 2.922703 2.318523 21 22 23 21 C 0.000000 22 H 1.104787 0.000000 23 H 1.103602 1.769648 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.675296 1.157724 -0.251448 2 6 0 -0.417649 -0.778736 -0.850714 3 1 0 -0.455710 -1.231014 -1.860192 4 6 0 -0.417649 0.778744 -0.850706 5 1 0 -0.455705 1.231032 -1.860180 6 8 0 -1.675291 -1.157724 -0.251449 7 6 0 -2.294413 -0.000001 0.336503 8 1 0 -2.118432 -0.000004 1.421483 9 1 0 -3.349526 -0.000003 0.027235 10 6 0 2.021285 0.671024 -0.658985 11 1 0 2.801624 1.308339 -1.042850 12 6 0 0.792984 1.302371 -0.029515 13 1 0 0.818521 2.409157 -0.040585 14 6 0 2.021287 -0.671013 -0.658991 15 1 0 2.801628 -1.308321 -1.042864 16 6 0 0.792987 -1.302370 -0.029531 17 1 0 0.818528 -2.409156 -0.040615 18 6 0 0.693438 0.772070 1.424288 19 1 0 -0.225301 1.166797 1.894036 20 1 0 1.540055 1.159250 2.016968 21 6 0 0.693439 -0.772087 1.424279 22 1 0 -0.225301 -1.166820 1.894021 23 1 0 1.540055 -1.159273 2.016955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948927 1.1849541 1.0822331 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16233 -1.10536 -1.04694 -0.97066 -0.95942 Alpha occ. eigenvalues -- -0.94987 -0.85908 -0.80712 -0.77378 -0.76133 Alpha occ. eigenvalues -- -0.66505 -0.64971 -0.63611 -0.61521 -0.56584 Alpha occ. eigenvalues -- -0.56242 -0.55612 -0.51826 -0.51800 -0.50281 Alpha occ. eigenvalues -- -0.49214 -0.48782 -0.47042 -0.46949 -0.43645 Alpha occ. eigenvalues -- -0.41417 -0.41379 -0.38132 -0.38061 -0.35622 Alpha virt. eigenvalues -- 0.02852 0.05999 0.08034 0.11105 0.12194 Alpha virt. eigenvalues -- 0.12542 0.13408 0.13939 0.14476 0.14675 Alpha virt. eigenvalues -- 0.15436 0.16558 0.17454 0.18612 0.19247 Alpha virt. eigenvalues -- 0.19605 0.20205 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22151 0.22223 0.22338 0.22459 0.23382 Alpha virt. eigenvalues -- 0.23427 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16233 -1.10536 -1.04694 -0.97066 -0.95942 1 1 O 1S 0.36566 0.34041 -0.60495 0.01286 -0.18630 2 1PX 0.08413 -0.02084 -0.07588 -0.16602 0.08853 3 1PY -0.16397 -0.13462 0.08050 -0.05613 0.04194 4 1PZ -0.00319 0.01649 0.00593 0.13351 -0.03575 5 2 C 1S 0.33285 -0.05051 0.18532 -0.33127 -0.17863 6 1PX -0.05408 -0.18247 -0.11155 0.00976 -0.11423 7 1PY 0.06842 -0.00096 -0.10303 -0.04503 0.10168 8 1PZ 0.08299 0.00652 0.06885 0.06380 -0.02702 9 3 H 1S 0.10436 -0.02338 0.07331 -0.16575 -0.08721 10 4 C 1S 0.33285 -0.05050 -0.18532 -0.33127 0.17864 11 1PX -0.05408 -0.18247 0.11155 0.00976 0.11423 12 1PY -0.06843 0.00096 -0.10303 0.04503 0.10168 13 1PZ 0.08298 0.00652 -0.06885 0.06380 0.02702 14 5 H 1S 0.10436 -0.02338 -0.07331 -0.16575 0.08721 15 6 O 1S 0.36566 0.34041 0.60496 0.01286 0.18630 16 1PX 0.08413 -0.02084 0.07588 -0.16602 -0.08853 17 1PY 0.16397 0.13462 0.08050 0.05613 0.04194 18 1PZ -0.00319 0.01649 -0.00593 0.13351 0.03575 19 7 C 1S 0.26413 0.27542 0.00000 0.31869 0.00000 20 1PX 0.13118 0.07957 0.00000 -0.02987 0.00000 21 1PY 0.00000 0.00000 -0.25371 0.00000 -0.12555 22 1PZ -0.08702 -0.08810 0.00000 0.03538 0.00000 23 8 H 1S 0.09622 0.08287 0.00000 0.16529 0.00000 24 9 H 1S 0.07401 0.09708 0.00000 0.14764 0.00000 25 10 C 1S 0.15806 -0.30178 -0.02464 -0.05160 0.18336 26 1PX -0.06563 0.07889 0.01577 0.01940 -0.07485 27 1PY -0.03782 0.07254 -0.01991 0.01542 0.13851 28 1PZ 0.02860 -0.04320 -0.00573 0.04633 0.03709 29 11 H 1S 0.04010 -0.08891 -0.01119 -0.02064 0.09241 30 12 C 1S 0.22553 -0.27857 -0.10792 0.00091 0.43374 31 1PX -0.03596 -0.04878 0.04215 0.05367 0.00443 32 1PY -0.07634 0.08347 -0.00673 -0.00035 0.02853 33 1PZ -0.00665 0.00096 0.00812 0.16259 -0.00333 34 13 H 1S 0.06953 -0.08785 -0.05267 0.00068 0.20927 35 14 C 1S 0.15806 -0.30178 0.02463 -0.05160 -0.18336 36 1PX -0.06563 0.07890 -0.01577 0.01940 0.07485 37 1PY 0.03782 -0.07254 -0.01991 -0.01542 0.13851 38 1PZ 0.02861 -0.04320 0.00572 0.04633 -0.03709 39 15 H 1S 0.04010 -0.08891 0.01119 -0.02064 -0.09241 40 16 C 1S 0.22553 -0.27857 0.10792 0.00091 -0.43374 41 1PX -0.03596 -0.04878 -0.04215 0.05367 -0.00443 42 1PY 0.07634 -0.08347 -0.00673 0.00035 0.02853 43 1PZ -0.00664 0.00096 -0.00812 0.16259 0.00333 44 17 H 1S 0.06953 -0.08785 0.05267 0.00068 -0.20927 45 18 C 1S 0.17711 -0.22237 -0.04497 0.36580 0.20642 46 1PX -0.01160 -0.02571 0.00825 0.00636 0.00773 47 1PY -0.03034 0.03670 -0.02677 -0.07160 0.12067 48 1PZ -0.06255 0.06959 0.02129 0.04208 -0.07922 49 19 H 1S 0.07564 -0.06732 -0.02815 0.16501 0.09406 50 20 H 1S 0.05863 -0.08893 -0.01679 0.16834 0.09726 51 21 C 1S 0.17711 -0.22237 0.04497 0.36580 -0.20642 52 1PX -0.01160 -0.02571 -0.00825 0.00636 -0.00773 53 1PY 0.03034 -0.03670 -0.02677 0.07160 0.12067 54 1PZ -0.06255 0.06959 -0.02129 0.04209 0.07922 55 22 H 1S 0.07564 -0.06732 0.02815 0.16501 -0.09406 56 23 H 1S 0.05863 -0.08893 0.01679 0.16834 -0.09726 6 7 8 9 10 O O O O O Eigenvalues -- -0.94987 -0.85908 -0.80712 -0.77378 -0.76133 1 1 O 1S 0.04569 -0.34415 0.09117 0.15495 0.04716 2 1PX -0.14883 -0.10616 -0.25726 -0.03423 -0.13222 3 1PY -0.06840 -0.14238 -0.05827 0.09970 -0.02594 4 1PZ 0.07939 0.09836 0.18224 0.07691 0.06175 5 2 C 1S -0.17385 0.18958 0.32454 -0.15592 0.07222 6 1PX 0.02790 0.16210 -0.03763 0.10698 -0.06243 7 1PY -0.00619 0.13139 -0.16950 -0.18623 -0.03760 8 1PZ -0.01790 -0.05456 -0.05092 0.14191 0.02809 9 3 H 1S -0.06682 0.08235 0.20868 -0.10223 0.02650 10 4 C 1S -0.17385 0.18958 -0.32454 -0.15592 -0.07222 11 1PX 0.02790 0.16210 0.03763 0.10698 0.06243 12 1PY 0.00619 -0.13139 -0.16950 0.18623 -0.03760 13 1PZ -0.01790 -0.05456 0.05092 0.14191 -0.02809 14 5 H 1S -0.06682 0.08235 -0.20868 -0.10223 -0.02650 15 6 O 1S 0.04569 -0.34415 -0.09117 0.15495 -0.04716 16 1PX -0.14883 -0.10616 0.25726 -0.03423 0.13222 17 1PY 0.06840 0.14238 -0.05827 -0.09970 -0.02594 18 1PZ 0.07939 0.09836 -0.18224 0.07690 -0.06175 19 7 C 1S 0.27575 0.44112 0.00000 -0.02440 0.00000 20 1PX -0.03407 -0.10666 0.00000 -0.00046 0.00000 21 1PY 0.00000 0.00000 0.23128 0.00000 0.10933 22 1PZ -0.01583 0.10137 0.00000 0.01018 0.00000 23 8 H 1S 0.10070 0.24139 0.00000 -0.01310 0.00000 24 9 H 1S 0.13861 0.23829 0.00000 -0.01203 0.00000 25 10 C 1S 0.43793 -0.16355 0.06965 -0.11526 0.31709 26 1PX 0.04540 -0.09081 0.00618 -0.15245 0.00228 27 1PY -0.14780 0.06987 0.05109 0.16635 0.22805 28 1PZ -0.03053 0.00198 0.03046 0.08161 -0.01672 29 11 H 1S 0.18198 -0.09069 0.04604 -0.07543 0.23265 30 12 C 1S -0.02395 0.07920 0.05803 0.34801 0.07223 31 1PX 0.14704 -0.08029 0.13235 0.00756 0.18171 32 1PY -0.02460 -0.01646 0.00836 0.12769 0.00443 33 1PZ -0.09247 -0.06792 0.16762 -0.00994 -0.19179 34 13 H 1S -0.02109 0.02359 0.03258 0.23070 0.03819 35 14 C 1S 0.43793 -0.16355 -0.06965 -0.11526 -0.31709 36 1PX 0.04540 -0.09081 -0.00618 -0.15245 -0.00228 37 1PY 0.14780 -0.06987 0.05109 -0.16635 0.22805 38 1PZ -0.03053 0.00198 -0.03046 0.08160 0.01672 39 15 H 1S 0.18198 -0.09069 -0.04604 -0.07543 -0.23265 40 16 C 1S -0.02395 0.07920 -0.05803 0.34801 -0.07223 41 1PX 0.14704 -0.08029 -0.13235 0.00757 -0.18172 42 1PY 0.02460 0.01646 0.00836 -0.12769 0.00442 43 1PZ -0.09247 -0.06792 -0.16762 -0.00995 0.19179 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0.24865 -0.03512 -0.14270 -0.32915 0.02195 38 1PZ 0.07759 0.00140 0.11267 -0.15029 0.01974 39 15 H 1S 0.45140 -0.03519 0.30790 -0.37923 0.03464 40 16 C 1S 0.13905 -0.01244 -0.23107 -0.02339 -0.05495 41 1PX 0.09393 -0.07700 0.00167 0.03719 0.01325 42 1PY -0.17035 0.01358 0.22712 0.26006 0.04015 43 1PZ -0.04405 -0.00639 -0.01502 -0.00812 -0.10470 44 17 H 1S -0.24415 0.02206 0.33437 0.23139 0.06953 45 18 C 1S -0.00159 -0.01841 -0.03255 0.02496 0.37572 46 1PX -0.05274 -0.47332 -0.00102 0.03236 -0.02734 47 1PY -0.00942 0.00108 -0.08142 -0.06251 0.22356 48 1PZ -0.00929 -0.04046 0.03051 -0.04875 0.16051 49 19 H 1S -0.03039 -0.34809 0.03830 0.04419 -0.36918 50 20 H 1S 0.04574 0.37584 0.03802 0.00209 -0.33262 51 21 C 1S -0.00159 0.01842 0.03255 -0.02496 0.37560 52 1PX -0.05272 0.47333 0.00102 -0.03236 -0.02734 53 1PY 0.00942 0.00108 -0.08142 -0.06251 -0.22355 54 1PZ -0.00929 0.04046 -0.03051 0.04875 0.16044 55 22 H 1S -0.03038 0.34810 -0.03830 -0.04419 -0.36906 56 23 H 1S 0.04573 -0.37584 -0.03802 -0.00209 -0.33251 56 V Eigenvalues -- 0.23427 1 1 O 1S 0.00202 2 1PX -0.00362 3 1PY -0.00709 4 1PZ -0.00662 5 2 C 1S -0.00370 6 1PX -0.01590 7 1PY 0.01636 8 1PZ 0.01081 9 3 H 1S 0.01323 10 4 C 1S 0.00369 11 1PX 0.01590 12 1PY 0.01635 13 1PZ -0.01080 14 5 H 1S -0.01322 15 6 O 1S -0.00202 16 1PX 0.00362 17 1PY -0.00709 18 1PZ 0.00662 19 7 C 1S -0.00001 20 1PX 0.00000 21 1PY -0.01165 22 1PZ -0.00001 23 8 H 1S 0.00002 24 9 H 1S 0.00000 25 10 C 1S -0.01912 26 1PX -0.02026 27 1PY 0.03268 28 1PZ -0.00953 29 11 H 1S 0.00477 30 12 C 1S -0.01813 31 1PX -0.00556 32 1PY -0.03956 33 1PZ 0.06042 34 13 H 1S 0.03251 35 14 C 1S 0.01911 36 1PX 0.02026 37 1PY 0.03269 38 1PZ 0.00954 39 15 H 1S -0.00476 40 16 C 1S 0.01812 41 1PX 0.00557 42 1PY -0.03954 43 1PZ -0.06045 44 17 H 1S -0.03249 45 18 C 1S -0.40480 46 1PX 0.03217 47 1PY -0.06416 48 1PZ -0.22869 49 19 H 1S 0.38073 50 20 H 1S 0.35214 51 21 C 1S 0.40491 52 1PX -0.03218 53 1PY -0.06423 54 1PZ 0.22874 55 22 H 1S -0.38084 56 23 H 1S -0.35223 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31 32 33 34 35 31 1PX 0.96241 32 1PY 0.00000 1.07546 33 1PZ 0.00000 0.00000 0.98443 34 13 H 1S 0.00000 0.00000 0.00000 0.86011 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.12001 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PX 0.96241 42 1PY 0.00000 1.07546 43 1PZ 0.00000 0.00000 0.98443 44 17 H 1S 0.00000 0.00000 0.00000 0.86011 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.09258 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.14961 47 1PY 0.00000 1.00040 48 1PZ 0.00000 0.00000 1.01407 49 19 H 1S 0.00000 0.00000 0.00000 0.85914 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.86613 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.09258 52 1PX 0.00000 1.14961 53 1PY 0.00000 0.00000 1.00040 54 1PZ 0.00000 0.00000 0.00000 1.01407 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.85914 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86613 Gross orbital populations: 1 1 1 O 1S 1.85781 2 1PX 1.41739 3 1PY 1.42865 4 1PZ 1.78294 5 2 C 1S 1.12716 6 1PX 0.80611 7 1PY 0.96571 8 1PZ 0.99841 9 3 H 1S 0.86223 10 4 C 1S 1.12716 11 1PX 0.80611 12 1PY 0.96571 13 1PZ 0.99841 14 5 H 1S 0.86223 15 6 O 1S 1.85781 16 1PX 1.41740 17 1PY 1.42865 18 1PZ 1.78294 19 7 C 1S 1.11961 20 1PX 0.97717 21 1PY 0.68494 22 1PZ 0.98881 23 8 H 1S 0.88858 24 9 H 1S 0.86779 25 10 C 1S 1.12001 26 1PX 1.02950 27 1PY 1.01269 28 1PZ 1.01032 29 11 H 1S 0.85345 30 12 C 1S 1.09983 31 1PX 0.96241 32 1PY 1.07546 33 1PZ 0.98443 34 13 H 1S 0.86011 35 14 C 1S 1.12001 36 1PX 1.02950 37 1PY 1.01269 38 1PZ 1.01032 39 15 H 1S 0.85345 40 16 C 1S 1.09983 41 1PX 0.96241 42 1PY 1.07546 43 1PZ 0.98443 44 17 H 1S 0.86011 45 18 C 1S 1.09258 46 1PX 1.14961 47 1PY 1.00040 48 1PZ 1.01407 49 19 H 1S 0.85914 50 20 H 1S 0.86613 51 21 C 1S 1.09258 52 1PX 1.14961 53 1PY 1.00040 54 1PZ 1.01407 55 22 H 1S 0.85914 56 23 H 1S 0.86613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.486799 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.897389 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862232 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.897390 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862232 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.486800 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.770530 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.888582 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867792 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.172512 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853453 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122136 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.860109 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.172511 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853453 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.122135 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.860109 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256653 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.859137 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.866129 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.256653 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859136 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.866129 Mulliken charges: 1 1 O -0.486799 2 C 0.102611 3 H 0.137768 4 C 0.102610 5 H 0.137768 6 O -0.486800 7 C 0.229470 8 H 0.111418 9 H 0.132208 10 C -0.172512 11 H 0.146547 12 C -0.122136 13 H 0.139891 14 C -0.172511 15 H 0.146547 16 C -0.122135 17 H 0.139891 18 C -0.256653 19 H 0.140863 20 H 0.133871 21 C -0.256653 22 H 0.140864 23 H 0.133871 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.486799 2 C 0.240379 4 C 0.240379 6 O -0.486800 7 C 0.473096 10 C -0.025965 12 C 0.017756 14 C -0.025964 16 C 0.017756 18 C 0.018082 21 C 0.018082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6023 Y= 0.0000 Z= 0.4167 Tot= 1.6556 N-N= 3.891832415854D+02 E-N=-7.019188308064D+02 KE=-3.769931081848D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162333 -1.094293 2 O -1.105356 -1.059423 3 O -1.046935 -0.881995 4 O -0.970661 -0.983715 5 O -0.959421 -0.976163 6 O -0.949865 -0.960452 7 O -0.859085 -0.813283 8 O -0.807118 -0.777662 9 O -0.773777 -0.781764 10 O -0.761335 -0.785864 11 O -0.665046 -0.657057 12 O -0.649707 -0.635299 13 O -0.636113 -0.623939 14 O -0.615207 -0.556237 15 O -0.565840 -0.554820 16 O -0.562423 -0.550357 17 O -0.556116 -0.521972 18 O -0.518260 -0.488691 19 O -0.517996 -0.521246 20 O -0.502810 -0.525087 21 O -0.492140 -0.458976 22 O -0.487819 -0.515549 23 O -0.470423 -0.350194 24 O -0.469486 -0.462494 25 O -0.436445 -0.439604 26 O -0.414175 -0.436404 27 O -0.413794 -0.433908 28 O -0.381318 -0.379828 29 O -0.380614 -0.322401 30 O -0.356224 -0.300978 31 V 0.028519 -0.286042 32 V 0.059989 -0.202086 33 V 0.080344 -0.165518 34 V 0.111052 -0.172475 35 V 0.121942 -0.226932 36 V 0.125417 -0.213464 37 V 0.134076 -0.204805 38 V 0.139386 -0.229764 39 V 0.144758 -0.210372 40 V 0.146750 -0.197034 41 V 0.154358 -0.242795 42 V 0.165585 -0.116615 43 V 0.174537 -0.234513 44 V 0.186120 -0.276641 45 V 0.192473 -0.271140 46 V 0.196046 -0.250001 47 V 0.202047 -0.273097 48 V 0.202878 -0.250422 49 V 0.205074 -0.251810 50 V 0.209082 -0.272238 51 V 0.221508 -0.255642 52 V 0.222233 -0.252637 53 V 0.223382 -0.246645 54 V 0.224587 -0.216162 55 V 0.233825 -0.269815 56 V 0.234269 -0.279189 Total kinetic energy from orbitals=-3.769931081848D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C9H12O2|YRT13|17-Oct-2017 |0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine p op=full||Title Card Required||0,1|O,1.655585704,-1.1579977336,-0.20565 11485|C,0.4075146729,0.779271244,-0.8220766017|H,0.4607313198,1.232322 863,-1.8305224808|C,0.4071067744,-0.778207517,-0.8232853569|H,0.460080 0095,-1.2297222662,-1.8324329348|O,1.6561880198,1.1574495235,-0.203844 9781|C,2.2661771095,-0.0008990276,0.3923621433|H,2.0740500081,-0.00169 13135,1.474599376|H,3.3257811712,-0.0009459004,0.0988494143|C,-2.03438 48866,-0.6699689411,-0.6678392019|H,-2.8090853975,-1.3067716719,-1.063 7862845|C,-0.8157647088,-1.30214091,-0.0206317662|H,-0.8414246594,-2.4 089106334,-0.0329452687|C,-2.0340348964,0.672067455,-0.6667980408|H,-2 .8084025428,1.3098876394,-1.0617574377|C,-0.8150842306,1.3025991045,-0 .0186142482|H,-0.8401675014,2.4093999028,-0.0292134923|C,-0.7377519128 ,-0.7729965857,1.4349066766|H,0.1737830603,-1.1683396242,1.9179826614| H,-1.5932067942,-1.1604053325,2.0146046787|C,-0.7373473118,0.771159547 7,1.4361032492|H,0.1743950413,1.1652761184,1.9197892925|H,-1.592599048 7,1.1581170589,2.0164017493||Version=EM64W-G09RevD.01|State=1-A|HF=-0. 1136716|RMSD=6.055e-009|RMSF=1.949e-005|Dipole=-0.6327704,0.0000431,0. 1545291|PG=C01 [X(C9H12O2)]||@ IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 17:32:09 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2_Exo_FinalProduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,1.655585704,-1.1579977336,-0.2056511485 C,0,0.4075146729,0.779271244,-0.8220766017 H,0,0.4607313198,1.232322863,-1.8305224808 C,0,0.4071067744,-0.778207517,-0.8232853569 H,0,0.4600800095,-1.2297222662,-1.8324329348 O,0,1.6561880198,1.1574495235,-0.2038449781 C,0,2.2661771095,-0.0008990276,0.3923621433 H,0,2.0740500081,-0.0016913135,1.474599376 H,0,3.3257811712,-0.0009459004,0.0988494143 C,0,-2.0343848866,-0.6699689411,-0.6678392019 H,0,-2.8090853975,-1.3067716719,-1.0637862845 C,0,-0.8157647088,-1.30214091,-0.0206317662 H,0,-0.8414246594,-2.4089106334,-0.0329452687 C,0,-2.0340348964,0.672067455,-0.6667980408 H,0,-2.8084025428,1.3098876394,-1.0617574377 C,0,-0.8150842306,1.3025991045,-0.0186142482 H,0,-0.8401675014,2.4093999028,-0.0292134923 C,0,-0.7377519128,-0.7729965857,1.4349066766 H,0,0.1737830603,-1.1683396242,1.9179826614 H,0,-1.5932067942,-1.1604053325,2.0146046787 C,0,-0.7373473118,0.7711595477,1.4361032492 H,0,0.1743950413,1.1652761184,1.9197892925 H,0,-1.5925990487,1.1581170589,2.0164017493 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4437 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4385 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.1068 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.5575 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4438 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5538 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.1068 calculate D2E/DX2 analytically ! ! R8 R(4,12) 1.5538 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4385 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0992 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0995 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0782 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.5177 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.342 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.5507 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0782 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.5177 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.1071 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.5507 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1048 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1036 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5442 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1048 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1036 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 109.469 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 114.119 calculate D2E/DX2 analytically ! ! A3 A(3,2,6) 103.9662 calculate D2E/DX2 analytically ! ! A4 A(3,2,16) 111.7843 calculate D2E/DX2 analytically ! ! A5 A(4,2,6) 105.2185 calculate D2E/DX2 analytically ! ! A6 A(4,2,16) 109.6947 calculate D2E/DX2 analytically ! ! A7 A(6,2,16) 111.7703 calculate D2E/DX2 analytically ! ! A8 A(1,4,2) 105.2184 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 103.9661 calculate D2E/DX2 analytically ! ! A10 A(1,4,12) 111.7706 calculate D2E/DX2 analytically ! ! A11 A(2,4,5) 114.119 calculate D2E/DX2 analytically ! ! A12 A(2,4,12) 109.6947 calculate D2E/DX2 analytically ! ! A13 A(5,4,12) 111.7841 calculate D2E/DX2 analytically ! ! A14 A(2,6,7) 109.469 calculate D2E/DX2 analytically ! ! A15 A(1,7,6) 107.183 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 109.5448 calculate D2E/DX2 analytically ! ! A17 A(1,7,9) 107.3403 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 109.5446 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 107.3403 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 115.5496 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 119.1771 calculate D2E/DX2 analytically ! ! A22 A(11,10,14) 126.2354 calculate D2E/DX2 analytically ! ! A23 A(12,10,14) 114.581 calculate D2E/DX2 analytically ! ! A24 A(4,12,10) 105.7349 calculate D2E/DX2 analytically ! ! A25 A(4,12,13) 110.4621 calculate D2E/DX2 analytically ! ! A26 A(4,12,18) 109.2826 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 113.1432 calculate D2E/DX2 analytically ! ! A28 A(10,12,18) 107.3689 calculate D2E/DX2 analytically ! ! A29 A(13,12,18) 110.6539 calculate D2E/DX2 analytically ! ! A30 A(10,14,15) 126.2354 calculate D2E/DX2 analytically ! ! A31 A(10,14,16) 114.5811 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 119.1771 calculate D2E/DX2 analytically ! ! A33 A(2,16,14) 105.735 calculate D2E/DX2 analytically ! ! A34 A(2,16,17) 110.4621 calculate D2E/DX2 analytically ! ! A35 A(2,16,21) 109.2825 calculate D2E/DX2 analytically ! ! A36 A(14,16,17) 113.1431 calculate D2E/DX2 analytically ! ! A37 A(14,16,21) 107.3688 calculate D2E/DX2 analytically ! ! A38 A(17,16,21) 110.6539 calculate D2E/DX2 analytically ! ! A39 A(12,18,19) 109.2581 calculate D2E/DX2 analytically ! ! A40 A(12,18,20) 109.5277 calculate D2E/DX2 analytically ! ! A41 A(12,18,21) 109.9969 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 106.5145 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.9339 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.5385 calculate D2E/DX2 analytically ! ! A45 A(16,21,18) 109.9969 calculate D2E/DX2 analytically ! ! A46 A(16,21,22) 109.2581 calculate D2E/DX2 analytically ! ! A47 A(16,21,23) 109.5276 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.9339 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 110.5384 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 106.5145 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,2) 11.2444 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,5) 131.5121 calculate D2E/DX2 analytically ! ! D3 D(7,1,4,12) -107.7501 calculate D2E/DX2 analytically ! ! D4 D(4,1,7,6) -18.4817 calculate D2E/DX2 analytically ! ! D5 D(4,1,7,8) 100.2922 calculate D2E/DX2 analytically ! ! D6 D(4,1,7,9) -133.5297 calculate D2E/DX2 analytically ! ! D7 D(3,2,4,1) 113.3181 calculate D2E/DX2 analytically ! ! D8 D(3,2,4,5) -0.0004 calculate D2E/DX2 analytically ! ! D9 D(3,2,4,12) -126.3089 calculate D2E/DX2 analytically ! ! D10 D(6,2,4,1) -0.0004 calculate D2E/DX2 analytically ! ! D11 D(6,2,4,5) -113.3189 calculate D2E/DX2 analytically ! ! D12 D(6,2,4,12) 120.3726 calculate D2E/DX2 analytically ! ! D13 D(16,2,4,1) -120.3732 calculate D2E/DX2 analytically ! ! D14 D(16,2,4,5) 126.3083 calculate D2E/DX2 analytically ! ! D15 D(16,2,4,12) -0.0002 calculate D2E/DX2 analytically ! ! D16 D(3,2,6,7) -131.5114 calculate D2E/DX2 analytically ! ! D17 D(4,2,6,7) -11.2437 calculate D2E/DX2 analytically ! ! D18 D(16,2,6,7) 107.7507 calculate D2E/DX2 analytically ! ! D19 D(3,2,16,14) 71.67 calculate D2E/DX2 analytically ! ! D20 D(3,2,16,17) -51.079 calculate D2E/DX2 analytically ! ! D21 D(3,2,16,21) -173.0434 calculate D2E/DX2 analytically ! ! D22 D(4,2,16,14) -55.9525 calculate D2E/DX2 analytically ! ! D23 D(4,2,16,17) -178.7015 calculate D2E/DX2 analytically ! ! D24 D(4,2,16,21) 59.3341 calculate D2E/DX2 analytically ! ! D25 D(6,2,16,14) -172.2593 calculate D2E/DX2 analytically ! ! D26 D(6,2,16,17) 64.9917 calculate D2E/DX2 analytically ! ! D27 D(6,2,16,21) -56.9727 calculate D2E/DX2 analytically ! ! D28 D(1,4,12,10) 172.2596 calculate D2E/DX2 analytically ! ! D29 D(1,4,12,13) -64.9914 calculate D2E/DX2 analytically ! ! D30 D(1,4,12,18) 56.973 calculate D2E/DX2 analytically ! ! D31 D(2,4,12,10) 55.9528 calculate D2E/DX2 analytically ! ! D32 D(2,4,12,13) 178.7017 calculate D2E/DX2 analytically ! ! D33 D(2,4,12,18) -59.3338 calculate D2E/DX2 analytically ! ! D34 D(5,4,12,10) -71.6696 calculate D2E/DX2 analytically ! ! D35 D(5,4,12,13) 51.0793 calculate D2E/DX2 analytically ! ! D36 D(5,4,12,18) 173.0438 calculate D2E/DX2 analytically ! ! D37 D(2,6,7,1) 18.4814 calculate D2E/DX2 analytically ! ! D38 D(2,6,7,8) -100.2926 calculate D2E/DX2 analytically ! ! D39 D(2,6,7,9) 133.5294 calculate D2E/DX2 analytically ! ! D40 D(11,10,12,4) 121.7924 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,13) 0.7676 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,18) -121.6177 calculate D2E/DX2 analytically ! ! D43 D(14,10,12,4) -59.076 calculate D2E/DX2 analytically ! ! D44 D(14,10,12,13) 179.8992 calculate D2E/DX2 analytically ! ! D45 D(14,10,12,18) 57.5139 calculate D2E/DX2 analytically ! ! D46 D(11,10,14,15) -0.0001 calculate D2E/DX2 analytically ! ! D47 D(11,10,14,16) 179.0601 calculate D2E/DX2 analytically ! ! D48 D(12,10,14,15) -179.06 calculate D2E/DX2 analytically ! ! D49 D(12,10,14,16) 0.0001 calculate D2E/DX2 analytically ! ! D50 D(4,12,18,19) -62.4796 calculate D2E/DX2 analytically ! ! D51 D(4,12,18,20) -178.8002 calculate D2E/DX2 analytically ! ! D52 D(4,12,18,21) 59.5185 calculate D2E/DX2 analytically ! ! D53 D(10,12,18,19) -176.7133 calculate D2E/DX2 analytically ! ! D54 D(10,12,18,20) 66.9662 calculate D2E/DX2 analytically ! ! D55 D(10,12,18,21) -54.7152 calculate D2E/DX2 analytically ! ! D56 D(13,12,18,19) 59.3693 calculate D2E/DX2 analytically ! ! D57 D(13,12,18,20) -56.9513 calculate D2E/DX2 analytically ! ! D58 D(13,12,18,21) -178.6326 calculate D2E/DX2 analytically ! ! D59 D(10,14,16,2) 59.0757 calculate D2E/DX2 analytically ! ! D60 D(10,14,16,17) -179.8993 calculate D2E/DX2 analytically ! ! D61 D(10,14,16,21) -57.5141 calculate D2E/DX2 analytically ! ! D62 D(15,14,16,2) -121.7925 calculate D2E/DX2 analytically ! ! D63 D(15,14,16,17) -0.7676 calculate D2E/DX2 analytically ! ! D64 D(15,14,16,21) 121.6177 calculate D2E/DX2 analytically ! ! D65 D(2,16,21,18) -59.5187 calculate D2E/DX2 analytically ! ! D66 D(2,16,21,22) 62.4794 calculate D2E/DX2 analytically ! ! D67 D(2,16,21,23) 178.8001 calculate D2E/DX2 analytically ! ! D68 D(14,16,21,18) 54.7151 calculate D2E/DX2 analytically ! ! D69 D(14,16,21,22) 176.7132 calculate D2E/DX2 analytically ! ! D70 D(14,16,21,23) -66.9662 calculate D2E/DX2 analytically ! ! D71 D(17,16,21,18) 178.6324 calculate D2E/DX2 analytically ! ! D72 D(17,16,21,22) -59.3695 calculate D2E/DX2 analytically ! ! D73 D(17,16,21,23) 56.9512 calculate D2E/DX2 analytically ! ! D74 D(12,18,21,16) 0.0001 calculate D2E/DX2 analytically ! ! D75 D(12,18,21,22) -120.9974 calculate D2E/DX2 analytically ! ! D76 D(12,18,21,23) 121.0771 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,16) 120.9975 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 0.0001 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -117.9255 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,16) -121.077 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 117.9256 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.655586 -1.157998 -0.205651 2 6 0 0.407515 0.779271 -0.822077 3 1 0 0.460731 1.232323 -1.830522 4 6 0 0.407107 -0.778208 -0.823285 5 1 0 0.460080 -1.229722 -1.832433 6 8 0 1.656188 1.157450 -0.203845 7 6 0 2.266177 -0.000899 0.392362 8 1 0 2.074050 -0.001691 1.474599 9 1 0 3.325781 -0.000946 0.098849 10 6 0 -2.034385 -0.669969 -0.667839 11 1 0 -2.809085 -1.306772 -1.063786 12 6 0 -0.815765 -1.302141 -0.020632 13 1 0 -0.841425 -2.408911 -0.032945 14 6 0 -2.034035 0.672067 -0.666798 15 1 0 -2.808403 1.309888 -1.061757 16 6 0 -0.815084 1.302599 -0.018614 17 1 0 -0.840168 2.409400 -0.029213 18 6 0 -0.737752 -0.772997 1.434907 19 1 0 0.173783 -1.168340 1.917983 20 1 0 -1.593207 -1.160405 2.014605 21 6 0 -0.737347 0.771160 1.436103 22 1 0 0.174395 1.165276 1.919789 23 1 0 -1.592599 1.158117 2.016402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.385513 0.000000 3 H 3.127542 1.106820 0.000000 4 C 1.443749 1.557479 2.249363 0.000000 5 H 2.020098 2.249364 2.462046 1.106820 0.000000 6 O 2.315448 1.443750 2.020100 2.385514 3.127549 7 C 1.438513 2.353328 3.117962 2.353327 3.117965 8 H 2.082162 2.943121 3.879358 2.943119 3.879358 9 H 2.054518 3.158025 3.667688 3.158026 3.667695 10 C 3.750690 2.843758 3.346065 2.448828 2.809263 11 H 4.548826 3.841421 4.210295 3.268197 3.359196 12 C 2.482455 2.543817 3.365806 1.553761 2.217126 13 H 2.798155 3.513841 4.264443 2.200605 2.514469 14 C 4.144285 2.448830 2.809270 2.843758 3.346060 15 H 5.172095 3.268199 3.359204 3.841420 4.210289 16 C 3.491952 1.553761 2.217128 2.543817 3.365804 17 H 4.357320 2.200605 2.514471 3.513842 4.264441 18 C 2.927067 2.969031 4.015059 2.531829 3.509830 19 H 2.589530 3.369828 4.460584 2.778704 3.761828 20 H 3.934996 3.976430 4.972807 3.492986 4.361249 21 C 3.484700 2.531828 3.509830 2.969032 4.015058 22 H 3.479802 2.778700 3.761824 3.369828 4.460583 23 H 4.566466 3.492984 4.361250 3.976430 4.972806 6 7 8 9 10 6 O 0.000000 7 C 1.438513 0.000000 8 H 2.082160 1.099159 0.000000 9 H 2.054518 1.099505 1.859978 0.000000 10 C 4.144282 4.479566 4.681439 5.455894 0.000000 11 H 5.172094 5.439114 5.656116 6.379145 1.078171 12 C 3.491948 3.370780 3.503986 4.342786 1.517746 13 H 4.357316 3.954313 4.070306 4.814693 2.202308 14 C 3.750689 4.479568 4.681442 5.455895 1.342037 15 H 4.548826 5.439116 5.656120 6.379146 2.161968 16 C 2.482451 3.370783 3.503992 4.342786 2.408155 17 H 2.798154 3.954320 4.070317 4.814696 3.364002 18 C 3.484692 3.272098 2.915942 4.346655 2.472531 19 H 3.479795 2.840519 2.273471 3.821930 3.436692 20 H 4.566458 4.344073 3.883683 5.404712 2.762367 21 C 2.927057 3.272099 2.915945 4.346655 2.861072 22 H 2.589516 2.840519 2.273477 3.821928 3.865573 23 H 3.934986 4.344074 3.883686 5.404711 3.277533 11 12 13 14 15 11 H 0.000000 12 C 2.249782 0.000000 13 H 2.479724 1.107136 0.000000 14 C 2.161968 2.408155 3.364003 0.000000 15 H 2.616660 3.446337 4.330926 1.078171 0.000000 16 C 3.446337 2.604741 3.711631 1.517746 2.249782 17 H 4.330925 3.711631 4.818312 2.202307 2.479722 18 C 3.289195 1.550700 2.200353 2.861070 3.854780 19 H 4.219907 2.180673 2.525031 3.865572 4.890183 20 H 3.313046 2.183276 2.513245 3.277531 4.128323 21 C 3.854782 2.535114 3.504537 2.472531 3.289195 22 H 4.890184 3.291473 4.197603 3.436692 4.219907 23 H 4.128326 3.287225 4.181838 2.762367 3.313046 16 17 18 19 20 16 C 0.000000 17 H 1.107136 0.000000 18 C 2.535114 3.504538 0.000000 19 H 3.291474 4.197605 1.104787 0.000000 20 H 3.287224 4.181838 1.103602 1.769647 0.000000 21 C 1.550701 2.200354 1.544157 2.196366 2.190457 22 H 2.180673 2.525033 2.196366 2.333617 2.922704 23 H 2.183276 2.513246 2.190457 2.922703 2.318523 21 22 23 21 C 0.000000 22 H 1.104787 0.000000 23 H 1.103602 1.769648 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.675296 1.157724 -0.251448 2 6 0 -0.417649 -0.778736 -0.850714 3 1 0 -0.455710 -1.231014 -1.860192 4 6 0 -0.417649 0.778744 -0.850706 5 1 0 -0.455705 1.231032 -1.860180 6 8 0 -1.675291 -1.157724 -0.251449 7 6 0 -2.294413 -0.000001 0.336503 8 1 0 -2.118432 -0.000004 1.421483 9 1 0 -3.349526 -0.000003 0.027235 10 6 0 2.021285 0.671024 -0.658985 11 1 0 2.801624 1.308339 -1.042850 12 6 0 0.792984 1.302371 -0.029515 13 1 0 0.818521 2.409157 -0.040585 14 6 0 2.021287 -0.671013 -0.658991 15 1 0 2.801628 -1.308321 -1.042864 16 6 0 0.792987 -1.302370 -0.029531 17 1 0 0.818528 -2.409156 -0.040615 18 6 0 0.693438 0.772070 1.424288 19 1 0 -0.225301 1.166797 1.894036 20 1 0 1.540055 1.159250 2.016968 21 6 0 0.693439 -0.772087 1.424279 22 1 0 -0.225301 -1.166820 1.894021 23 1 0 1.540055 -1.159273 2.016955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948927 1.1849541 1.0822331 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 -3.165850448538 2.187781446434 -0.475167308737 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.789241392601 -1.471597058506 -1.607615873488 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -0.861167232481 -2.326278772956 -3.515253668708 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 10 - 13 -0.789242731516 1.471612244944 -1.607602212036 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 14 - 14 -0.861157059727 2.326313811446 -3.515231260683 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O6 Shell 6 SP 6 bf 15 - 18 -3.165840983675 -2.187781223819 -0.475170199739 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -4.335811405369 -0.000002414902 0.635898002952 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -4.003255561723 -0.000006712709 2.686213041057 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 -6.329686550514 -0.000005975188 0.051466930243 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 3.819674902175 1.268051809547 -1.245300504076 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 5.294302683335 2.472402315272 -1.970701581123 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 30 - 33 1.498522506613 2.461124409173 -0.055775360256 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 34 - 34 1.546781265744 4.552646254668 -0.076694869050 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 3.819678872135 -1.268030288828 -1.245312970602 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.294309597064 -2.472368820913 -1.970728122027 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 40 - 43 1.498528060822 -2.461122509882 -0.055805744584 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 44 - 44 1.546794583745 -4.552644122642 -0.076751552436 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C18 Shell 18 SP 6 bf 45 - 48 1.310408370960 1.459000730888 2.691514288874 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H19 Shell 19 S 6 bf 49 - 49 -0.425757730191 2.204926026493 3.579209123799 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 50 - 50 2.910282059472 2.190665631463 3.811517657981 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 1.310409388065 -1.459032443886 2.691497256573 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -0.425757137385 -2.204970099429 3.579180162533 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 2.910283112660 -2.190708187708 3.811492906083 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1832415854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2_Exo_FinalProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671576340 A.U. after 2 cycles NFock= 1 Conv=0.76D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.47D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.79D-02 Max=1.39D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=5.05D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.55D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.22D-04 Max=9.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.28D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.04D-07 Max=2.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=4.46D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.05D-09 Max=4.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16233 -1.10536 -1.04694 -0.97066 -0.95942 Alpha occ. eigenvalues -- -0.94987 -0.85908 -0.80712 -0.77378 -0.76133 Alpha occ. eigenvalues -- -0.66505 -0.64971 -0.63611 -0.61521 -0.56584 Alpha occ. eigenvalues -- -0.56242 -0.55612 -0.51826 -0.51800 -0.50281 Alpha occ. eigenvalues -- -0.49214 -0.48782 -0.47042 -0.46949 -0.43645 Alpha occ. eigenvalues -- -0.41417 -0.41379 -0.38132 -0.38061 -0.35622 Alpha virt. eigenvalues -- 0.02852 0.05999 0.08034 0.11105 0.12194 Alpha virt. eigenvalues -- 0.12542 0.13408 0.13939 0.14476 0.14675 Alpha virt. eigenvalues -- 0.15436 0.16558 0.17454 0.18612 0.19247 Alpha virt. eigenvalues -- 0.19605 0.20205 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22151 0.22223 0.22338 0.22459 0.23382 Alpha virt. eigenvalues -- 0.23427 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16233 -1.10536 -1.04694 -0.97066 -0.95942 1 1 O 1S 0.36566 0.34041 -0.60495 0.01286 -0.18630 2 1PX 0.08413 -0.02084 -0.07588 -0.16602 0.08853 3 1PY -0.16397 -0.13462 0.08050 -0.05613 0.04194 4 1PZ -0.00319 0.01649 0.00593 0.13351 -0.03575 5 2 C 1S 0.33285 -0.05051 0.18532 -0.33127 -0.17863 6 1PX -0.05408 -0.18247 -0.11155 0.00976 -0.11423 7 1PY 0.06842 -0.00096 -0.10303 -0.04503 0.10168 8 1PZ 0.08299 0.00652 0.06885 0.06380 -0.02702 9 3 H 1S 0.10436 -0.02338 0.07331 -0.16575 -0.08721 10 4 C 1S 0.33285 -0.05050 -0.18532 -0.33127 0.17864 11 1PX -0.05408 -0.18247 0.11155 0.00976 0.11423 12 1PY -0.06843 0.00096 -0.10303 0.04503 0.10168 13 1PZ 0.08298 0.00652 -0.06885 0.06380 0.02702 14 5 H 1S 0.10436 -0.02338 -0.07331 -0.16575 0.08721 15 6 O 1S 0.36566 0.34041 0.60496 0.01286 0.18630 16 1PX 0.08413 -0.02084 0.07588 -0.16602 -0.08853 17 1PY 0.16397 0.13462 0.08050 0.05613 0.04194 18 1PZ -0.00319 0.01649 -0.00593 0.13351 0.03575 19 7 C 1S 0.26413 0.27542 0.00000 0.31869 0.00000 20 1PX 0.13118 0.07957 0.00000 -0.02987 0.00000 21 1PY 0.00000 0.00000 -0.25371 0.00000 -0.12555 22 1PZ -0.08702 -0.08810 0.00000 0.03538 0.00000 23 8 H 1S 0.09622 0.08287 0.00000 0.16529 0.00000 24 9 H 1S 0.07401 0.09708 0.00000 0.14764 0.00000 25 10 C 1S 0.15806 -0.30178 -0.02464 -0.05160 0.18336 26 1PX -0.06563 0.07889 0.01577 0.01940 -0.07485 27 1PY -0.03782 0.07254 -0.01991 0.01542 0.13851 28 1PZ 0.02860 -0.04320 -0.00573 0.04633 0.03709 29 11 H 1S 0.04010 -0.08891 -0.01119 -0.02064 0.09241 30 12 C 1S 0.22553 -0.27857 -0.10792 0.00091 0.43374 31 1PX -0.03596 -0.04878 0.04215 0.05367 0.00443 32 1PY -0.07634 0.08347 -0.00673 -0.00035 0.02853 33 1PZ -0.00665 0.00096 0.00812 0.16259 -0.00333 34 13 H 1S 0.06953 -0.08785 -0.05267 0.00068 0.20927 35 14 C 1S 0.15806 -0.30178 0.02463 -0.05160 -0.18336 36 1PX -0.06563 0.07890 -0.01577 0.01940 0.07485 37 1PY 0.03782 -0.07254 -0.01991 -0.01542 0.13851 38 1PZ 0.02861 -0.04320 0.00572 0.04633 -0.03709 39 15 H 1S 0.04010 -0.08891 0.01119 -0.02064 -0.09241 40 16 C 1S 0.22553 -0.27857 0.10792 0.00091 -0.43374 41 1PX -0.03596 -0.04878 -0.04215 0.05367 -0.00443 42 1PY 0.07634 -0.08347 -0.00673 0.00035 0.02853 43 1PZ -0.00664 0.00096 -0.00812 0.16259 0.00333 44 17 H 1S 0.06953 -0.08785 0.05267 0.00068 -0.20927 45 18 C 1S 0.17711 -0.22237 -0.04497 0.36580 0.20642 46 1PX -0.01160 -0.02571 0.00825 0.00636 0.00773 47 1PY -0.03034 0.03670 -0.02677 -0.07160 0.12067 48 1PZ -0.06255 0.06959 0.02129 0.04208 -0.07922 49 19 H 1S 0.07564 -0.06732 -0.02815 0.16501 0.09406 50 20 H 1S 0.05863 -0.08893 -0.01679 0.16834 0.09726 51 21 C 1S 0.17711 -0.22237 0.04497 0.36580 -0.20642 52 1PX -0.01160 -0.02571 -0.00825 0.00636 -0.00773 53 1PY 0.03034 -0.03670 -0.02677 0.07160 0.12067 54 1PZ -0.06255 0.06959 -0.02129 0.04209 0.07922 55 22 H 1S 0.07564 -0.06732 0.02815 0.16501 -0.09406 56 23 H 1S 0.05863 -0.08893 0.01679 0.16834 -0.09726 6 7 8 9 10 O O O O O Eigenvalues -- -0.94987 -0.85908 -0.80712 -0.77378 -0.76133 1 1 O 1S 0.04569 -0.34415 0.09117 0.15495 0.04716 2 1PX -0.14883 -0.10616 -0.25726 -0.03423 -0.13222 3 1PY -0.06840 -0.14238 -0.05827 0.09970 -0.02594 4 1PZ 0.07939 0.09836 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0.04804 -0.10503 9 3 H 1S 0.07083 0.00196 0.01749 -0.13802 0.06777 10 4 C 1S 0.06952 -0.02851 -0.04802 0.04205 0.01042 11 1PX 0.13757 -0.01748 0.20667 -0.04605 0.05513 12 1PY -0.11767 0.02828 0.05068 -0.37448 0.02498 13 1PZ -0.09891 -0.00078 0.00592 0.04804 0.10503 14 5 H 1S 0.07083 -0.00195 -0.01747 -0.13803 -0.06777 15 6 O 1S 0.07610 0.02781 -0.17409 0.08430 -0.00399 16 1PX -0.17192 -0.02270 0.12592 -0.01748 -0.17877 17 1PY -0.10333 0.00151 0.55148 -0.18369 0.05590 18 1PZ 0.16993 -0.10109 -0.06392 -0.04156 -0.24431 19 7 C 1S -0.04527 0.00000 0.00000 -0.06670 0.00000 20 1PX 0.09163 0.00000 0.00001 -0.19804 0.00000 21 1PY 0.00000 0.04299 -0.21381 -0.00001 -0.00921 22 1PZ 0.03505 0.00000 -0.00001 0.13655 0.00000 23 8 H 1S -0.00330 0.00000 0.00000 0.06339 0.00000 24 9 H 1S -0.10294 0.00000 -0.00001 0.08630 0.00000 25 10 C 1S -0.05290 -0.03236 0.02063 0.02971 -0.01477 26 1PX 0.24985 0.25145 -0.01784 -0.08382 -0.09607 27 1PY -0.21713 0.01529 0.00468 0.15735 -0.00609 28 1PZ -0.01628 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-0.00509 0.32056 0.01086 0.01991 -0.01479 56 23 H 1S -0.06358 -0.32410 0.02055 -0.02067 0.12417 51 52 53 54 55 V V V V V Eigenvalues -- 0.22151 0.22223 0.22338 0.22459 0.23382 1 1 O 1S -0.00250 0.00061 0.00008 0.00119 -0.00568 2 1PX -0.00142 -0.00257 0.00689 0.00432 -0.00037 3 1PY 0.00718 0.00156 0.00929 0.00589 0.00812 4 1PZ 0.00175 0.00251 0.00394 -0.00952 0.01421 5 2 C 1S -0.00346 -0.02506 -0.00928 -0.01056 -0.01078 6 1PX -0.00797 -0.01570 0.03352 -0.02421 -0.01583 7 1PY 0.01123 0.01598 -0.05432 -0.04830 0.00816 8 1PZ 0.02480 -0.00245 0.03872 -0.03509 0.02589 9 3 H 1S 0.02355 0.01913 0.01109 -0.03471 0.02314 10 4 C 1S -0.00346 0.02506 0.00928 0.01056 -0.01079 11 1PX -0.00797 0.01570 -0.03352 0.02421 -0.01583 12 1PY -0.01123 0.01598 -0.05432 -0.04830 -0.00816 13 1PZ 0.02480 0.00245 -0.03872 0.03509 0.02589 14 5 H 1S 0.02355 -0.01913 -0.01109 0.03471 0.02314 15 6 O 1S -0.00250 -0.00061 -0.00008 -0.00119 -0.00568 16 1PX -0.00142 0.00257 -0.00689 -0.00432 -0.00037 17 1PY -0.00718 0.00157 0.00929 0.00589 -0.00812 18 1PZ 0.00175 -0.00251 -0.00393 0.00952 0.01421 19 7 C 1S -0.00138 0.00000 0.00000 0.00000 -0.04972 20 1PX 0.00284 0.00000 0.00000 0.00000 0.01220 21 1PY 0.00000 0.00200 0.00697 0.01031 0.00000 22 1PZ -0.00985 0.00000 0.00000 0.00000 -0.06533 23 8 H 1S 0.01011 0.00000 0.00000 0.00000 0.11557 24 9 H 1S -0.00001 0.00000 0.00000 0.00000 0.02186 25 10 C 1S -0.27531 -0.02758 0.29300 0.02276 -0.02371 26 1PX -0.16234 0.00335 0.22759 -0.29324 -0.00426 27 1PY -0.24866 -0.03511 -0.14269 -0.32915 -0.02196 28 1PZ 0.07759 -0.00140 -0.11267 0.15029 0.01974 29 11 H 1S 0.45140 0.03517 -0.30791 0.37923 0.03463 30 12 C 1S 0.13905 0.01243 0.23107 0.02339 -0.05495 31 1PX 0.09393 0.07700 -0.00167 -0.03719 0.01325 32 1PY 0.17035 0.01357 0.22711 0.26006 -0.04014 33 1PZ -0.04404 0.00639 0.01502 0.00812 -0.10472 34 13 H 1S -0.24415 -0.02205 -0.33436 -0.23139 0.06952 35 14 C 1S -0.27531 0.02759 -0.29300 -0.02276 -0.02372 36 1PX -0.16234 -0.00335 -0.22758 0.29325 -0.00427 37 1PY 0.24865 -0.03512 -0.14270 -0.32915 0.02195 38 1PZ 0.07759 0.00140 0.11267 -0.15029 0.01974 39 15 H 1S 0.45140 -0.03519 0.30790 -0.37923 0.03464 40 16 C 1S 0.13905 -0.01244 -0.23107 -0.02339 -0.05495 41 1PX 0.09393 -0.07700 0.00167 0.03719 0.01325 42 1PY -0.17035 0.01358 0.22712 0.26006 0.04015 43 1PZ -0.04405 -0.00639 -0.01502 -0.00812 -0.10470 44 17 H 1S -0.24415 0.02206 0.33437 0.23139 0.06953 45 18 C 1S -0.00159 -0.01841 -0.03255 0.02496 0.37572 46 1PX -0.05274 -0.47332 -0.00102 0.03236 -0.02734 47 1PY -0.00942 0.00108 -0.08142 -0.06251 0.22356 48 1PZ -0.00929 -0.04046 0.03051 -0.04875 0.16051 49 19 H 1S -0.03039 -0.34809 0.03830 0.04419 -0.36918 50 20 H 1S 0.04574 0.37584 0.03802 0.00209 -0.33262 51 21 C 1S -0.00159 0.01842 0.03255 -0.02496 0.37560 52 1PX -0.05272 0.47333 0.00102 -0.03236 -0.02734 53 1PY 0.00942 0.00108 -0.08142 -0.06251 -0.22355 54 1PZ -0.00929 0.04046 -0.03051 0.04875 0.16044 55 22 H 1S -0.03038 0.34810 -0.03830 -0.04419 -0.36906 56 23 H 1S 0.04573 -0.37584 -0.03802 -0.00209 -0.33251 56 V Eigenvalues -- 0.23427 1 1 O 1S 0.00202 2 1PX -0.00362 3 1PY -0.00709 4 1PZ -0.00662 5 2 C 1S -0.00370 6 1PX -0.01590 7 1PY 0.01636 8 1PZ 0.01081 9 3 H 1S 0.01323 10 4 C 1S 0.00369 11 1PX 0.01590 12 1PY 0.01635 13 1PZ -0.01080 14 5 H 1S -0.01322 15 6 O 1S -0.00202 16 1PX 0.00362 17 1PY -0.00709 18 1PZ 0.00662 19 7 C 1S -0.00001 20 1PX 0.00000 21 1PY -0.01165 22 1PZ -0.00001 23 8 H 1S 0.00002 24 9 H 1S 0.00000 25 10 C 1S -0.01912 26 1PX -0.02026 27 1PY 0.03268 28 1PZ -0.00953 29 11 H 1S 0.00477 30 12 C 1S -0.01813 31 1PX -0.00556 32 1PY -0.03956 33 1PZ 0.06042 34 13 H 1S 0.03251 35 14 C 1S 0.01911 36 1PX 0.02026 37 1PY 0.03269 38 1PZ 0.00954 39 15 H 1S -0.00476 40 16 C 1S 0.01812 41 1PX 0.00557 42 1PY -0.03954 43 1PZ -0.06045 44 17 H 1S -0.03249 45 18 C 1S -0.40480 46 1PX 0.03217 47 1PY -0.06416 48 1PZ -0.22869 49 19 H 1S 0.38073 50 20 H 1S 0.35214 51 21 C 1S 0.40491 52 1PX -0.03218 53 1PY -0.06423 54 1PZ 0.22874 55 22 H 1S -0.38084 56 23 H 1S -0.35223 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0.85914 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.86613 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.09258 52 1PX 0.00000 1.14961 53 1PY 0.00000 0.00000 1.00040 54 1PZ 0.00000 0.00000 0.00000 1.01407 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.85914 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86613 Gross orbital populations: 1 1 1 O 1S 1.85781 2 1PX 1.41739 3 1PY 1.42865 4 1PZ 1.78294 5 2 C 1S 1.12716 6 1PX 0.80611 7 1PY 0.96571 8 1PZ 0.99841 9 3 H 1S 0.86223 10 4 C 1S 1.12716 11 1PX 0.80611 12 1PY 0.96571 13 1PZ 0.99841 14 5 H 1S 0.86223 15 6 O 1S 1.85781 16 1PX 1.41740 17 1PY 1.42865 18 1PZ 1.78294 19 7 C 1S 1.11961 20 1PX 0.97717 21 1PY 0.68494 22 1PZ 0.98881 23 8 H 1S 0.88858 24 9 H 1S 0.86779 25 10 C 1S 1.12001 26 1PX 1.02950 27 1PY 1.01269 28 1PZ 1.01032 29 11 H 1S 0.85345 30 12 C 1S 1.09983 31 1PX 0.96241 32 1PY 1.07546 33 1PZ 0.98443 34 13 H 1S 0.86011 35 14 C 1S 1.12001 36 1PX 1.02950 37 1PY 1.01269 38 1PZ 1.01032 39 15 H 1S 0.85345 40 16 C 1S 1.09983 41 1PX 0.96241 42 1PY 1.07546 43 1PZ 0.98443 44 17 H 1S 0.86011 45 18 C 1S 1.09258 46 1PX 1.14961 47 1PY 1.00040 48 1PZ 1.01407 49 19 H 1S 0.85914 50 20 H 1S 0.86613 51 21 C 1S 1.09258 52 1PX 1.14961 53 1PY 1.00040 54 1PZ 1.01407 55 22 H 1S 0.85914 56 23 H 1S 0.86613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.486799 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.897389 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862232 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.897390 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862232 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.486800 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.770530 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.888582 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867792 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.172512 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853453 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122136 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.860109 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.172511 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853453 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.122135 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.860109 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256653 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.859137 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.866129 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.256653 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859136 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.866129 Mulliken charges: 1 1 O -0.486799 2 C 0.102611 3 H 0.137768 4 C 0.102610 5 H 0.137768 6 O -0.486800 7 C 0.229470 8 H 0.111418 9 H 0.132208 10 C -0.172512 11 H 0.146547 12 C -0.122136 13 H 0.139891 14 C -0.172511 15 H 0.146547 16 C -0.122135 17 H 0.139891 18 C -0.256653 19 H 0.140863 20 H 0.133871 21 C -0.256653 22 H 0.140864 23 H 0.133871 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.486799 2 C 0.240379 4 C 0.240379 6 O -0.486800 7 C 0.473096 10 C -0.025965 12 C 0.017756 14 C -0.025964 16 C 0.017756 18 C 0.018082 21 C 0.018082 APT charges: 1 1 O -0.647338 2 C 0.263366 3 H 0.093382 4 C 0.263367 5 H 0.093383 6 O -0.647338 7 C 0.477892 8 H 0.041658 9 H 0.104512 10 C -0.194432 11 H 0.168840 12 C -0.125200 13 H 0.124172 14 C -0.194431 15 H 0.168840 16 C -0.125200 17 H 0.124172 18 C -0.254585 19 H 0.132288 20 H 0.127459 21 C -0.254585 22 H 0.132289 23 H 0.127459 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.647338 2 C 0.356748 4 C 0.356750 6 O -0.647338 7 C 0.624062 10 C -0.025592 12 C -0.001028 14 C -0.025591 16 C -0.001028 18 C 0.005162 21 C 0.005163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6023 Y= 0.0000 Z= 0.4167 Tot= 1.6556 N-N= 3.891832415854D+02 E-N=-7.019188308005D+02 KE=-3.769931082007D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162333 -1.094293 2 O -1.105356 -1.059423 3 O -1.046935 -0.881995 4 O -0.970661 -0.983715 5 O -0.959421 -0.976163 6 O -0.949865 -0.960452 7 O -0.859085 -0.813283 8 O -0.807118 -0.777662 9 O -0.773777 -0.781764 10 O -0.761335 -0.785864 11 O -0.665046 -0.657057 12 O -0.649707 -0.635299 13 O -0.636113 -0.623939 14 O -0.615207 -0.556237 15 O -0.565840 -0.554820 16 O -0.562423 -0.550357 17 O -0.556116 -0.521972 18 O -0.518260 -0.488691 19 O -0.517996 -0.521246 20 O -0.502810 -0.525087 21 O -0.492140 -0.458976 22 O -0.487819 -0.515549 23 O -0.470423 -0.350194 24 O -0.469486 -0.462494 25 O -0.436445 -0.439604 26 O -0.414175 -0.436404 27 O -0.413794 -0.433908 28 O -0.381318 -0.379828 29 O -0.380614 -0.322401 30 O -0.356224 -0.300978 31 V 0.028519 -0.286042 32 V 0.059989 -0.202086 33 V 0.080344 -0.165518 34 V 0.111052 -0.172475 35 V 0.121942 -0.226932 36 V 0.125417 -0.213464 37 V 0.134076 -0.204805 38 V 0.139386 -0.229764 39 V 0.144758 -0.210372 40 V 0.146750 -0.197034 41 V 0.154358 -0.242795 42 V 0.165585 -0.116615 43 V 0.174537 -0.234513 44 V 0.186120 -0.276641 45 V 0.192473 -0.271140 46 V 0.196046 -0.250001 47 V 0.202047 -0.273097 48 V 0.202878 -0.250422 49 V 0.205074 -0.251810 50 V 0.209082 -0.272238 51 V 0.221508 -0.255642 52 V 0.222233 -0.252637 53 V 0.223382 -0.246645 54 V 0.224587 -0.216162 55 V 0.233825 -0.269815 56 V 0.234269 -0.279189 Total kinetic energy from orbitals=-3.769931082007D+01 Exact polarizability: 71.187 0.000 75.884 -6.263 0.000 53.327 Approx polarizability: 51.219 0.000 61.836 -7.414 0.000 38.402 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2017 -3.2626 -2.5372 -0.0025 0.1153 0.1398 Low frequencies --- 103.8925 156.1039 226.4387 Diagonal vibrational polarizability: 13.9669012 5.5499418 18.8336727 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 103.8924 156.1039 226.4387 Red. masses -- 5.0758 2.3793 4.3519 Frc consts -- 0.0323 0.0342 0.1315 IR Inten -- 0.1652 15.2395 7.4771 Atom AN X Y Z X Y Z X Y Z 1 8 0.06 -0.04 0.29 -0.03 -0.03 -0.10 0.12 0.02 0.18 2 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.08 3 1 0.19 0.09 -0.08 0.02 -0.01 -0.04 -0.14 -0.02 -0.06 4 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.08 5 1 -0.19 0.09 0.08 0.02 0.01 -0.04 -0.14 0.02 -0.06 6 8 -0.06 -0.04 -0.29 -0.03 0.03 -0.10 0.12 -0.02 0.18 7 6 0.00 -0.16 0.00 0.20 0.00 0.21 0.05 0.00 0.07 8 1 0.00 -0.42 0.00 0.65 0.00 0.13 -0.11 0.00 0.10 9 1 0.00 -0.05 0.00 0.07 0.00 0.64 0.08 0.00 -0.06 10 6 0.02 -0.07 -0.06 0.00 0.00 0.04 0.08 0.00 0.05 11 1 0.04 -0.14 -0.12 0.01 0.00 0.07 0.14 0.00 0.17 12 6 0.06 0.03 -0.08 -0.02 0.00 0.00 0.01 0.00 -0.11 13 1 0.12 0.03 -0.17 -0.02 0.00 0.00 0.02 0.00 -0.12 14 6 -0.02 -0.07 0.06 0.00 0.00 0.04 0.08 0.00 0.05 15 1 -0.04 -0.14 0.12 0.01 0.00 0.07 0.14 0.00 0.17 16 6 -0.06 0.03 0.08 -0.02 0.00 0.00 0.01 0.00 -0.11 17 1 -0.12 0.03 0.17 -0.02 0.00 0.00 0.02 0.00 -0.12 18 6 0.08 0.14 -0.04 -0.05 0.00 0.00 -0.21 0.00 -0.12 19 1 0.13 0.26 -0.03 -0.05 0.01 -0.01 -0.29 0.01 -0.27 20 1 0.14 0.10 -0.10 -0.05 0.00 0.01 -0.32 0.00 0.03 21 6 -0.08 0.14 0.04 -0.05 0.00 0.00 -0.21 0.00 -0.12 22 1 -0.13 0.26 0.03 -0.05 -0.01 -0.01 -0.29 -0.01 -0.27 23 1 -0.14 0.10 0.10 -0.05 0.00 0.01 -0.32 0.00 0.03 4 5 6 A A A Frequencies -- 230.7450 332.6893 349.4371 Red. masses -- 1.8276 4.4810 2.8149 Frc consts -- 0.0573 0.2922 0.2025 IR Inten -- 0.2268 0.6237 2.4484 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 0.02 0.05 0.20 0.03 0.09 -0.08 -0.01 0.01 2 6 0.00 0.00 0.01 -0.04 -0.20 0.06 -0.08 0.01 -0.02 3 1 0.02 -0.01 0.02 -0.03 -0.33 0.12 -0.12 0.00 -0.02 4 6 0.00 0.00 -0.01 0.04 -0.20 -0.06 -0.08 -0.01 -0.02 5 1 -0.02 -0.01 -0.02 0.03 -0.33 -0.12 -0.12 0.00 -0.02 6 8 -0.04 0.02 -0.05 -0.20 0.03 -0.09 -0.08 0.01 0.01 7 6 0.00 0.02 0.00 0.00 0.11 0.00 -0.08 0.00 0.02 8 1 0.00 -0.03 0.00 0.00 0.02 0.00 -0.06 0.00 0.02 9 1 0.00 0.06 0.00 0.00 0.30 0.00 -0.09 0.00 0.04 10 6 0.01 -0.03 0.02 -0.02 0.17 -0.01 0.10 0.00 0.16 11 1 0.03 -0.04 0.05 -0.08 0.22 -0.02 0.25 0.00 0.45 12 6 0.00 -0.01 -0.01 -0.08 -0.02 -0.02 -0.03 0.00 -0.09 13 1 0.03 -0.01 -0.03 -0.31 -0.01 0.00 -0.06 0.00 -0.14 14 6 -0.01 -0.03 -0.02 0.02 0.17 0.01 0.10 0.00 0.16 15 1 -0.03 -0.04 -0.05 0.08 0.22 0.02 0.25 0.00 0.45 16 6 0.00 -0.01 0.01 0.08 -0.02 0.02 -0.03 0.00 -0.09 17 1 -0.03 -0.01 0.03 0.31 -0.01 0.00 -0.06 0.00 -0.14 18 6 -0.17 0.01 -0.02 0.02 -0.05 -0.01 0.12 0.00 -0.07 19 1 -0.37 -0.18 -0.24 0.09 -0.01 0.08 0.18 0.00 0.05 20 1 -0.40 0.22 0.16 0.10 -0.07 -0.11 0.20 0.00 -0.19 21 6 0.17 0.01 0.02 -0.02 -0.05 0.01 0.12 0.00 -0.07 22 1 0.37 -0.18 0.24 -0.09 -0.01 -0.08 0.18 0.00 0.05 23 1 0.40 0.22 -0.16 -0.10 -0.07 0.11 0.20 0.00 -0.19 7 8 9 A A A Frequencies -- 371.7471 457.1819 534.4718 Red. masses -- 3.4000 4.1081 3.2030 Frc consts -- 0.2768 0.5059 0.5391 IR Inten -- 0.6524 2.3317 0.0189 Atom AN X Y Z X Y Z X Y Z 1 8 0.05 -0.08 -0.04 0.15 0.04 0.04 -0.08 0.10 0.05 2 6 -0.08 -0.06 -0.03 0.00 0.00 -0.16 0.12 -0.01 0.05 3 1 -0.14 -0.05 -0.03 0.00 -0.03 -0.14 0.21 -0.07 0.07 4 6 0.08 -0.06 0.03 0.00 0.00 -0.16 -0.12 -0.01 -0.05 5 1 0.14 -0.05 0.03 0.00 0.03 -0.14 -0.21 -0.07 -0.07 6 8 -0.05 -0.08 0.04 0.15 -0.04 0.04 0.08 0.10 -0.05 7 6 0.00 -0.03 0.00 0.13 0.00 -0.06 0.00 0.04 0.00 8 1 0.00 -0.02 0.00 0.04 0.00 -0.04 0.00 0.01 0.00 9 1 0.00 0.03 0.00 0.16 0.00 -0.16 0.00 -0.09 0.00 10 6 0.12 0.01 0.20 -0.17 0.00 0.09 -0.02 -0.07 0.15 11 1 0.29 -0.02 0.49 -0.13 -0.02 0.13 0.07 0.01 0.46 12 6 0.07 0.03 0.06 -0.17 0.03 0.01 -0.14 -0.06 -0.06 13 1 0.02 0.03 -0.05 -0.25 0.03 0.04 -0.14 -0.06 -0.11 14 6 -0.12 0.01 -0.20 -0.17 0.00 0.09 0.02 -0.07 -0.15 15 1 -0.29 -0.02 -0.49 -0.13 0.02 0.13 -0.07 0.01 -0.46 16 6 -0.07 0.03 -0.06 -0.17 -0.03 0.01 0.14 -0.06 0.06 17 1 -0.02 0.03 0.05 -0.25 -0.03 0.04 0.14 -0.06 0.11 18 6 0.02 0.13 0.06 0.07 0.00 0.03 0.00 0.00 -0.03 19 1 0.02 0.14 0.05 0.21 0.02 0.28 0.11 0.05 0.13 20 1 0.01 0.09 0.10 0.25 -0.02 -0.19 0.13 0.01 -0.22 21 6 -0.02 0.13 -0.06 0.07 0.00 0.03 0.00 0.00 0.03 22 1 -0.02 0.14 -0.05 0.21 -0.02 0.28 -0.11 0.05 -0.13 23 1 -0.01 0.09 -0.10 0.25 0.02 -0.19 -0.13 0.01 0.22 10 11 12 A A A Frequencies -- 570.4887 622.2522 691.0970 Red. masses -- 4.4284 6.3791 7.2662 Frc consts -- 0.8492 1.4553 2.0447 IR Inten -- 0.1527 3.0262 0.0225 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.03 -0.01 0.00 0.00 -0.02 -0.05 0.38 0.02 2 6 0.00 0.07 0.09 0.10 -0.04 0.19 -0.13 -0.07 0.12 3 1 0.11 0.02 0.10 0.09 0.20 0.07 0.06 0.17 0.00 4 6 0.00 0.07 -0.09 0.10 0.04 0.19 -0.13 0.07 0.12 5 1 -0.11 0.02 -0.10 0.09 -0.20 0.07 0.06 -0.17 0.00 6 8 0.01 -0.03 0.01 0.00 0.00 -0.02 -0.05 -0.38 0.02 7 6 0.00 -0.06 0.00 0.02 0.00 -0.02 0.23 0.00 -0.20 8 1 0.00 -0.04 0.00 0.04 0.00 -0.02 0.57 0.00 -0.24 9 1 0.00 -0.06 0.00 0.02 0.00 -0.01 0.18 0.00 0.04 10 6 0.18 0.12 0.02 -0.16 0.01 0.08 0.04 0.00 -0.02 11 1 0.37 0.00 0.21 0.01 -0.17 0.09 0.07 0.03 0.10 12 6 0.09 0.05 -0.15 0.02 0.35 -0.02 0.00 -0.04 -0.02 13 1 0.04 0.05 0.00 0.08 0.33 -0.06 0.06 -0.04 -0.03 14 6 -0.18 0.12 -0.02 -0.16 -0.01 0.08 0.04 0.00 -0.02 15 1 -0.37 0.00 -0.21 0.01 0.17 0.09 0.07 -0.03 0.10 16 6 -0.09 0.05 0.15 0.02 -0.35 -0.02 0.00 0.04 -0.02 17 1 -0.04 0.05 0.00 0.08 -0.33 -0.06 0.06 0.04 -0.03 18 6 0.03 -0.17 -0.18 0.01 0.04 -0.20 -0.01 0.00 0.00 19 1 -0.01 -0.11 -0.28 -0.03 -0.09 -0.16 -0.02 0.01 -0.03 20 1 0.01 -0.14 -0.17 -0.03 -0.07 -0.07 -0.03 0.01 0.02 21 6 -0.03 -0.17 0.18 0.01 -0.04 -0.20 -0.01 0.00 0.00 22 1 0.01 -0.11 0.28 -0.03 0.09 -0.16 -0.02 -0.01 -0.03 23 1 -0.01 -0.14 0.17 -0.03 0.07 -0.07 -0.03 -0.01 0.02 13 14 15 A A A Frequencies -- 748.8853 793.6885 826.8742 Red. masses -- 5.6991 1.2884 1.5248 Frc consts -- 1.8832 0.4782 0.6142 IR Inten -- 0.9762 19.0997 58.6000 Atom AN X Y Z X Y Z X Y Z 1 8 0.17 -0.13 -0.04 0.00 0.00 0.00 0.02 -0.03 -0.01 2 6 -0.04 0.21 0.20 0.01 0.00 0.03 0.03 0.02 0.06 3 1 -0.05 0.18 0.21 0.02 0.04 0.02 0.05 0.08 0.02 4 6 0.04 0.21 -0.20 0.01 0.00 0.03 0.03 -0.02 0.06 5 1 0.05 0.18 -0.21 0.02 -0.04 0.02 0.05 -0.08 0.02 6 8 -0.17 -0.13 0.04 0.00 0.00 0.00 0.02 0.03 -0.01 7 6 0.00 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.00 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 9 1 0.00 0.29 0.00 0.00 0.00 -0.02 0.02 0.00 -0.04 10 6 -0.14 -0.11 0.07 0.04 0.00 0.01 -0.04 0.00 -0.11 11 1 -0.18 -0.02 0.11 -0.07 0.02 -0.18 0.29 0.02 0.60 12 6 -0.09 0.11 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.02 13 1 0.12 0.10 0.12 0.04 0.00 -0.01 0.00 -0.02 0.01 14 6 0.14 -0.11 -0.07 0.04 0.00 0.01 -0.04 0.00 -0.11 15 1 0.18 -0.02 -0.11 -0.07 -0.02 -0.18 0.29 -0.02 0.60 16 6 0.09 0.11 0.00 0.00 0.00 0.00 -0.02 0.03 -0.02 17 1 -0.12 0.10 -0.12 0.04 0.00 -0.01 0.00 0.02 0.01 18 6 -0.04 -0.02 -0.01 -0.09 0.00 -0.02 -0.03 -0.01 0.03 19 1 0.08 -0.05 0.20 0.22 0.28 0.28 0.04 0.09 0.07 20 1 0.12 -0.05 -0.19 0.26 -0.30 -0.28 0.04 -0.05 -0.05 21 6 0.04 -0.02 0.01 -0.09 0.00 -0.02 -0.03 0.01 0.03 22 1 -0.08 -0.05 -0.20 0.22 -0.28 0.28 0.04 -0.09 0.07 23 1 -0.12 -0.05 0.19 0.26 0.30 -0.28 0.04 0.05 -0.05 16 17 18 A A A Frequencies -- 895.0501 907.2958 924.2764 Red. masses -- 3.4166 2.5126 2.9638 Frc consts -- 1.6126 1.2186 1.4918 IR Inten -- 22.3619 19.1926 13.4954 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.05 0.02 0.05 -0.02 -0.03 -0.04 0.04 0.02 2 6 0.04 0.03 0.22 0.01 0.12 0.14 0.00 -0.09 0.00 3 1 0.10 -0.23 0.29 0.13 0.33 0.01 0.04 -0.41 0.13 4 6 -0.04 0.03 -0.22 0.01 -0.12 0.14 0.00 -0.09 0.00 5 1 -0.10 -0.23 -0.29 0.13 -0.33 0.01 -0.04 -0.41 -0.13 6 8 0.02 0.05 -0.02 0.05 0.02 -0.03 0.04 0.04 -0.02 7 6 0.00 -0.10 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 9 1 0.00 -0.31 0.00 0.05 0.00 -0.07 0.00 -0.24 0.00 10 6 0.11 0.03 -0.03 0.01 0.00 0.04 -0.06 -0.08 0.03 11 1 0.09 -0.09 -0.26 -0.20 0.12 -0.17 0.02 -0.20 -0.04 12 6 0.03 -0.06 0.02 -0.09 -0.11 -0.02 0.03 0.25 0.00 13 1 0.01 -0.07 0.07 -0.32 -0.09 -0.18 0.03 0.21 -0.06 14 6 -0.11 0.03 0.03 0.01 0.00 0.04 0.06 -0.08 -0.03 15 1 -0.09 -0.09 0.26 -0.20 -0.12 -0.17 -0.02 -0.20 0.04 16 6 -0.03 -0.06 -0.02 -0.09 0.11 -0.02 -0.03 0.25 0.00 17 1 -0.01 -0.07 -0.07 -0.32 0.09 -0.18 -0.03 0.21 0.06 18 6 0.00 0.03 0.18 0.02 -0.01 -0.07 0.03 -0.05 0.02 19 1 0.01 -0.01 0.20 -0.07 -0.15 -0.09 -0.04 -0.17 -0.03 20 1 -0.02 -0.06 0.25 -0.06 0.17 -0.08 -0.03 -0.20 0.18 21 6 0.00 0.03 -0.18 0.02 0.01 -0.07 -0.03 -0.05 -0.02 22 1 -0.01 -0.01 -0.20 -0.07 0.15 -0.09 0.04 -0.17 0.03 23 1 0.02 -0.06 -0.25 -0.06 -0.17 -0.08 0.03 -0.20 -0.18 19 20 21 A A A Frequencies -- 955.5044 965.2844 969.2027 Red. masses -- 1.5816 1.8175 2.3844 Frc consts -- 0.8508 0.9978 1.3196 IR Inten -- 0.1848 0.6499 8.4586 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 -0.01 -0.03 0.00 0.01 0.01 0.00 2 6 -0.02 -0.01 -0.02 0.01 -0.01 -0.03 -0.01 0.07 -0.01 3 1 -0.01 0.01 -0.03 0.11 0.02 -0.04 -0.11 0.29 -0.12 4 6 0.02 -0.01 0.02 -0.01 -0.01 0.03 -0.01 -0.07 -0.01 5 1 0.01 0.01 0.03 -0.11 0.02 0.04 -0.11 -0.29 -0.12 6 8 0.01 0.00 0.00 0.01 -0.03 0.00 0.01 -0.01 0.00 7 6 0.00 0.01 0.00 0.00 0.08 0.00 -0.03 0.00 -0.01 8 1 0.00 -0.04 0.00 0.00 -0.06 0.00 0.09 0.00 -0.02 9 1 0.00 0.01 0.00 0.00 0.22 0.00 -0.05 0.00 0.10 10 6 0.09 -0.01 0.10 0.04 -0.01 -0.11 0.02 0.00 -0.01 11 1 -0.19 -0.06 -0.54 0.34 -0.18 0.22 0.06 -0.10 -0.12 12 6 -0.01 0.02 0.00 -0.03 0.04 -0.02 0.01 0.08 -0.09 13 1 0.00 0.02 -0.02 0.00 0.03 -0.03 -0.08 0.07 -0.46 14 6 -0.09 -0.01 -0.10 -0.04 -0.01 0.11 0.02 0.00 -0.01 15 1 0.19 -0.06 0.54 -0.34 -0.18 -0.22 0.06 0.10 -0.12 16 6 0.01 0.02 0.00 0.03 0.04 0.02 0.01 -0.08 -0.09 17 1 0.00 0.02 0.02 0.00 0.03 0.03 -0.08 -0.07 -0.46 18 6 -0.08 -0.01 -0.03 -0.10 0.00 0.06 -0.01 0.14 0.15 19 1 0.07 -0.02 0.23 0.07 -0.11 0.40 0.00 0.17 0.09 20 1 0.11 0.01 -0.27 0.10 -0.03 -0.18 -0.01 0.15 0.09 21 6 0.08 -0.01 0.03 0.10 0.00 -0.06 -0.01 -0.14 0.15 22 1 -0.07 -0.02 -0.23 -0.07 -0.11 -0.40 0.00 -0.17 0.09 23 1 -0.11 0.01 0.27 -0.10 -0.03 0.18 -0.01 -0.15 0.09 22 23 24 A A A Frequencies -- 992.1133 994.7924 1035.7667 Red. masses -- 1.5924 1.8504 2.0470 Frc consts -- 0.9235 1.0789 1.2939 IR Inten -- 3.7362 44.8233 5.7563 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.01 0.04 0.02 0.08 0.00 -0.03 0.07 0.00 2 6 0.05 0.05 -0.02 -0.08 0.00 -0.01 0.05 0.04 -0.05 3 1 0.06 0.00 0.00 -0.36 -0.09 0.03 0.12 0.23 -0.14 4 6 0.05 -0.05 -0.02 0.08 0.00 0.01 0.05 -0.04 -0.05 5 1 0.06 0.00 0.00 0.36 -0.09 -0.03 0.12 -0.23 -0.14 6 8 0.02 -0.01 0.04 -0.02 0.08 0.00 -0.03 -0.07 0.00 7 6 -0.15 0.00 -0.11 0.00 -0.16 0.00 -0.04 0.00 0.11 8 1 0.58 0.00 -0.17 0.00 0.18 0.00 -0.28 0.00 0.12 9 1 -0.31 0.00 0.66 0.00 -0.61 0.00 0.02 0.00 -0.10 10 6 0.00 0.00 -0.01 -0.02 0.00 -0.05 0.09 0.03 -0.06 11 1 0.01 0.01 0.04 0.07 0.01 0.16 0.08 0.08 0.00 12 6 0.00 0.00 0.02 0.00 -0.01 0.02 -0.04 0.09 0.04 13 1 -0.11 0.00 0.07 0.02 0.00 0.08 -0.38 0.09 0.26 14 6 0.00 0.00 -0.01 0.02 0.00 0.05 0.09 -0.03 -0.06 15 1 0.01 -0.01 0.04 -0.07 0.01 -0.16 0.08 -0.08 0.00 16 6 0.00 0.00 0.02 0.00 -0.01 -0.02 -0.04 -0.09 0.04 17 1 -0.11 0.00 0.07 -0.02 0.00 -0.08 -0.38 -0.09 0.26 18 6 0.00 -0.02 -0.02 -0.06 0.01 -0.05 -0.01 -0.04 0.01 19 1 0.00 -0.02 0.00 0.05 0.03 0.12 -0.02 -0.23 0.17 20 1 0.01 -0.05 -0.01 0.08 0.06 -0.24 -0.02 0.03 -0.02 21 6 0.00 0.02 -0.02 0.06 0.01 0.05 -0.01 0.04 0.01 22 1 0.00 0.02 0.00 -0.05 0.03 -0.12 -0.02 0.23 0.17 23 1 0.01 0.05 -0.01 -0.08 0.06 0.24 -0.02 -0.03 -0.02 25 26 27 A A A Frequencies -- 1048.9982 1056.5071 1075.2800 Red. masses -- 2.2630 1.2771 2.3411 Frc consts -- 1.4672 0.8399 1.5948 IR Inten -- 5.2505 0.0083 19.8353 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.09 0.03 0.06 -0.03 0.00 0.07 0.07 -0.07 2 6 -0.02 -0.09 0.05 0.06 0.01 -0.04 0.09 0.03 -0.08 3 1 -0.25 -0.16 0.09 0.13 0.16 -0.09 -0.17 0.00 -0.03 4 6 -0.02 0.09 0.05 -0.06 0.01 0.04 -0.09 0.03 0.08 5 1 -0.25 0.16 0.09 -0.13 0.16 0.09 0.17 0.00 0.03 6 8 -0.01 0.09 0.03 -0.06 -0.03 0.00 -0.07 0.07 0.07 7 6 0.10 0.00 -0.14 0.00 0.01 0.00 0.00 -0.19 0.00 8 1 0.23 0.00 -0.12 0.00 0.78 0.00 0.00 -0.31 0.00 9 1 0.04 0.00 0.01 0.00 -0.46 0.00 0.00 0.42 0.00 10 6 0.10 0.01 -0.04 0.02 0.00 0.01 0.04 -0.01 0.00 11 1 -0.04 0.18 -0.03 0.03 -0.05 -0.05 0.12 -0.19 -0.11 12 6 -0.08 0.05 -0.01 -0.01 0.01 -0.02 -0.06 0.01 -0.03 13 1 -0.01 0.05 0.06 -0.07 0.00 -0.09 -0.38 0.02 -0.17 14 6 0.10 -0.01 -0.04 -0.02 0.00 -0.01 -0.04 -0.01 0.00 15 1 -0.04 -0.18 -0.03 -0.03 -0.05 0.05 -0.12 -0.19 0.11 16 6 -0.08 -0.05 -0.01 0.01 0.01 0.02 0.06 0.01 0.03 17 1 -0.01 -0.05 0.06 0.07 0.00 0.09 0.38 0.02 0.17 18 6 -0.02 0.02 0.02 0.01 0.00 0.02 0.05 -0.01 0.02 19 1 -0.04 -0.32 0.26 -0.02 -0.06 0.01 -0.05 -0.16 -0.01 20 1 -0.03 0.29 -0.15 -0.02 0.00 0.05 -0.05 0.07 0.08 21 6 -0.02 -0.02 0.02 -0.01 0.00 -0.02 -0.05 -0.01 -0.02 22 1 -0.04 0.32 0.26 0.02 -0.06 -0.01 0.05 -0.16 0.01 23 1 -0.03 -0.29 -0.15 0.02 0.00 -0.05 0.05 0.07 -0.08 28 29 30 A A A Frequencies -- 1085.3062 1090.0037 1093.2904 Red. masses -- 1.5623 1.2781 1.5904 Frc consts -- 1.0842 0.8947 1.1200 IR Inten -- 6.2833 1.9591 10.4651 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.05 0.00 0.02 0.02 -0.01 0.04 0.02 -0.03 2 6 0.07 0.00 -0.01 0.03 -0.05 0.00 0.08 0.00 -0.05 3 1 0.27 -0.43 0.18 0.04 0.27 -0.15 0.11 -0.20 0.05 4 6 0.07 0.00 -0.01 0.03 0.05 0.00 -0.08 0.00 0.05 5 1 0.27 0.43 0.18 0.04 -0.27 -0.15 -0.11 -0.20 -0.05 6 8 -0.02 -0.05 0.00 0.02 -0.02 -0.01 -0.04 0.02 0.03 7 6 -0.04 0.00 0.05 -0.08 0.00 0.05 0.00 -0.07 0.00 8 1 -0.11 0.00 0.05 -0.04 0.00 0.04 0.00 0.02 0.00 9 1 -0.03 0.00 0.02 -0.08 0.00 0.11 0.00 0.16 0.00 10 6 0.00 -0.01 -0.01 -0.02 -0.02 0.02 -0.02 0.03 0.01 11 1 -0.09 0.15 0.09 -0.06 0.03 0.00 -0.13 0.20 0.07 12 6 -0.02 -0.02 0.04 -0.01 -0.03 -0.03 0.05 -0.01 -0.03 13 1 0.00 -0.01 -0.30 0.47 -0.03 0.05 0.50 -0.03 -0.19 14 6 0.00 0.01 -0.01 -0.02 0.02 0.02 0.02 0.03 -0.01 15 1 -0.09 -0.15 0.09 -0.06 -0.03 0.00 0.13 0.20 -0.07 16 6 -0.02 0.02 0.04 -0.01 0.03 -0.03 -0.05 -0.01 0.03 17 1 0.00 0.01 -0.30 0.47 0.03 0.05 -0.50 -0.03 0.19 18 6 -0.01 0.11 -0.03 -0.01 -0.02 0.01 -0.06 -0.01 0.02 19 1 -0.01 -0.05 0.07 -0.02 -0.18 0.13 0.04 0.12 0.07 20 1 0.01 0.18 -0.12 0.01 0.25 -0.19 0.06 -0.20 0.00 21 6 -0.01 -0.11 -0.03 -0.01 0.02 0.01 0.06 -0.01 -0.02 22 1 -0.01 0.05 0.07 -0.02 0.18 0.13 -0.04 0.12 -0.07 23 1 0.01 -0.18 -0.12 0.01 -0.25 -0.19 -0.06 -0.20 0.00 31 32 33 A A A Frequencies -- 1116.8085 1130.2777 1136.2757 Red. masses -- 1.5769 1.3600 1.1387 Frc consts -- 1.1588 1.0237 0.8662 IR Inten -- 0.9286 25.7110 0.1275 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.01 0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.10 0.01 0.01 -0.06 -0.03 -0.01 0.01 0.00 -0.01 3 1 -0.10 0.19 -0.07 0.04 0.19 -0.11 0.04 -0.14 0.05 4 6 0.10 0.01 -0.01 -0.06 0.03 -0.01 -0.01 0.00 0.01 5 1 0.10 0.19 0.07 0.04 -0.19 -0.11 -0.04 -0.14 -0.05 6 8 0.02 0.01 -0.01 0.03 0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 8 1 0.00 -0.13 0.00 0.03 0.00 0.00 0.00 0.03 0.00 9 1 0.00 -0.15 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 10 6 -0.02 0.01 0.02 0.04 0.00 -0.02 0.00 0.01 0.00 11 1 -0.12 0.16 0.03 -0.26 0.46 0.15 -0.04 0.07 0.02 12 6 0.00 -0.01 -0.09 -0.03 0.03 0.05 0.01 -0.01 0.01 13 1 -0.01 -0.01 -0.55 0.13 0.02 -0.05 0.24 -0.01 0.06 14 6 0.02 0.01 -0.02 0.04 0.00 -0.02 0.00 0.01 0.00 15 1 0.12 0.16 -0.03 -0.26 -0.46 0.15 0.04 0.07 -0.02 16 6 0.00 -0.01 0.09 -0.03 -0.03 0.05 -0.01 -0.01 -0.01 17 1 0.01 -0.01 0.55 0.13 -0.02 -0.05 -0.24 -0.01 -0.06 18 6 0.01 -0.02 0.07 0.02 0.05 -0.02 0.07 0.00 0.00 19 1 -0.04 -0.21 0.10 0.01 0.11 -0.09 -0.05 -0.41 0.14 20 1 0.00 -0.05 0.08 -0.03 -0.22 0.22 -0.03 0.44 -0.15 21 6 -0.01 -0.02 -0.07 0.02 -0.05 -0.02 -0.07 0.00 0.00 22 1 0.04 -0.21 -0.10 0.01 -0.11 -0.09 0.05 -0.41 -0.14 23 1 0.00 -0.05 -0.08 -0.03 0.22 0.22 0.03 0.44 0.15 34 35 36 A A A Frequencies -- 1145.3938 1161.7543 1194.8168 Red. masses -- 2.7281 2.0821 1.7140 Frc consts -- 2.1088 1.6557 1.4417 IR Inten -- 115.6938 64.5059 4.3859 Atom AN X Y Z X Y Z X Y Z 1 8 -0.13 0.00 0.06 -0.07 -0.03 0.05 -0.02 -0.04 0.03 2 6 0.19 0.00 -0.02 0.01 0.11 -0.05 -0.04 -0.02 -0.02 3 1 -0.19 0.14 -0.06 -0.02 0.21 -0.09 0.26 0.23 -0.12 4 6 0.19 0.00 -0.02 0.01 -0.11 -0.05 -0.04 0.02 -0.02 5 1 -0.19 -0.14 -0.06 -0.02 -0.21 -0.09 0.26 -0.23 -0.12 6 8 -0.13 0.00 0.06 -0.07 0.03 0.05 -0.02 0.04 0.03 7 6 0.10 0.00 -0.06 0.11 0.00 -0.07 0.04 0.00 -0.03 8 1 -0.11 0.00 -0.01 -0.02 0.00 -0.03 0.02 0.00 -0.02 9 1 0.05 0.00 -0.02 0.08 0.00 -0.08 0.02 0.00 -0.02 10 6 -0.03 0.00 0.02 -0.02 -0.02 -0.01 0.01 0.00 -0.01 11 1 -0.27 0.32 0.08 0.06 -0.07 0.06 0.16 -0.21 -0.05 12 6 -0.02 -0.03 -0.07 0.04 -0.01 0.10 0.00 -0.03 0.07 13 1 0.02 -0.01 0.14 0.25 -0.03 -0.31 -0.04 -0.01 0.32 14 6 -0.03 0.00 0.02 -0.02 0.02 -0.01 0.01 0.00 -0.01 15 1 -0.27 -0.32 0.08 0.06 0.07 0.06 0.16 0.21 -0.05 16 6 -0.02 0.03 -0.07 0.04 0.01 0.10 0.00 0.03 0.07 17 1 0.02 0.01 0.14 0.25 0.03 -0.31 -0.04 0.01 0.32 18 6 0.02 -0.01 0.03 -0.01 0.01 -0.05 0.00 0.13 -0.05 19 1 -0.01 0.30 -0.27 0.00 -0.35 0.27 0.00 0.23 -0.14 20 1 0.03 0.05 -0.03 -0.01 -0.16 0.07 0.02 0.25 -0.16 21 6 0.02 0.01 0.03 -0.01 -0.01 -0.05 0.00 -0.13 -0.05 22 1 -0.01 -0.30 -0.27 0.00 0.35 0.27 0.00 -0.23 -0.14 23 1 0.03 -0.05 -0.03 -0.01 0.16 0.07 0.02 -0.25 -0.16 37 38 39 A A A Frequencies -- 1210.5473 1213.1035 1218.3235 Red. masses -- 2.1994 1.4884 1.6186 Frc consts -- 1.8990 1.2905 1.4155 IR Inten -- 0.1322 1.8948 9.7722 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 -0.01 0.03 0.05 -0.04 -0.03 -0.03 0.03 2 6 -0.10 0.07 -0.10 0.00 -0.07 0.02 0.03 -0.10 0.00 3 1 0.25 -0.37 0.12 0.42 0.35 -0.17 0.50 0.06 -0.07 4 6 0.10 0.07 0.10 0.00 -0.07 -0.02 0.03 0.10 0.00 5 1 -0.25 -0.37 -0.12 -0.42 0.35 0.17 0.50 -0.06 -0.07 6 8 0.00 -0.01 0.01 -0.03 0.05 0.04 -0.03 0.03 0.03 7 6 0.00 -0.01 0.00 0.00 -0.05 0.00 0.02 0.00 -0.02 8 1 0.00 0.10 0.00 0.00 -0.32 0.00 -0.06 0.00 0.00 9 1 0.00 -0.03 0.00 0.00 -0.20 0.00 -0.02 0.00 0.08 10 6 0.01 -0.02 0.02 -0.04 0.00 0.01 0.02 -0.01 0.00 11 1 -0.08 0.09 0.00 -0.05 0.04 0.03 0.11 -0.18 -0.12 12 6 -0.04 -0.02 -0.14 0.07 0.02 -0.03 -0.09 -0.01 -0.04 13 1 -0.13 -0.01 0.41 -0.08 0.02 0.24 0.01 -0.01 -0.24 14 6 -0.01 -0.02 -0.02 0.04 0.00 -0.01 0.02 0.01 0.00 15 1 0.08 0.09 0.00 0.05 0.04 -0.03 0.11 0.18 -0.12 16 6 0.04 -0.02 0.14 -0.07 0.02 0.03 -0.09 0.01 -0.04 17 1 0.13 -0.01 -0.41 0.08 0.02 -0.24 0.01 0.01 -0.24 18 6 0.00 0.00 0.08 -0.01 0.00 0.02 0.02 -0.05 0.02 19 1 -0.03 0.12 -0.11 0.00 -0.05 0.06 -0.01 -0.02 -0.03 20 1 0.01 0.01 0.03 0.03 0.07 -0.08 -0.03 -0.22 0.19 21 6 0.00 0.00 -0.08 0.01 0.00 -0.02 0.02 0.05 0.02 22 1 0.03 0.12 0.11 0.00 -0.05 -0.06 -0.01 0.02 -0.03 23 1 -0.01 0.01 -0.03 -0.03 0.07 0.08 -0.03 0.22 0.19 40 41 42 A A A Frequencies -- 1230.7857 1241.3152 1262.7665 Red. masses -- 1.4887 1.7893 1.6020 Frc consts -- 1.3287 1.6244 1.5050 IR Inten -- 0.6264 3.0050 0.0043 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.01 0.00 -0.02 -0.03 0.02 0.03 0.01 -0.03 2 6 0.00 0.05 0.00 -0.08 0.08 -0.01 -0.06 0.03 -0.02 3 1 0.20 -0.23 0.11 0.51 -0.08 0.04 0.45 -0.12 0.04 4 6 0.00 0.05 0.00 -0.08 -0.08 -0.01 0.06 0.03 0.02 5 1 -0.20 -0.23 -0.11 0.51 0.08 0.04 -0.45 -0.12 -0.04 6 8 0.01 -0.01 0.00 -0.02 0.03 0.02 -0.03 0.01 0.03 7 6 0.00 -0.01 0.00 0.04 0.00 -0.03 0.00 0.02 0.00 8 1 0.00 0.15 0.00 0.08 0.00 -0.02 0.00 -0.32 0.00 9 1 0.00 0.12 0.00 0.05 0.00 -0.10 0.00 -0.34 0.00 10 6 -0.02 -0.02 -0.01 -0.01 0.01 0.01 0.02 0.01 -0.02 11 1 -0.12 0.18 0.09 -0.16 0.24 0.07 0.10 -0.12 -0.04 12 6 0.12 -0.01 0.06 0.07 0.06 -0.05 -0.08 -0.01 0.09 13 1 -0.47 0.00 -0.22 0.07 0.04 0.04 0.12 -0.01 -0.26 14 6 0.02 -0.02 0.01 -0.01 -0.01 0.01 -0.02 0.01 0.02 15 1 0.12 0.18 -0.09 -0.16 -0.24 0.07 -0.10 -0.12 0.04 16 6 -0.12 -0.01 -0.06 0.07 -0.06 -0.05 0.08 -0.01 -0.09 17 1 0.47 0.00 0.22 0.07 -0.04 0.04 -0.12 -0.01 0.26 18 6 -0.02 0.00 -0.03 -0.02 -0.08 0.05 0.02 -0.01 -0.05 19 1 0.03 -0.04 0.11 0.01 0.07 -0.03 0.06 0.09 0.00 20 1 0.02 0.05 -0.09 0.03 0.21 -0.20 -0.10 0.01 0.12 21 6 0.02 0.00 0.03 -0.02 0.08 0.05 -0.02 -0.01 0.05 22 1 -0.03 -0.04 -0.11 0.01 -0.07 -0.03 -0.06 0.09 0.00 23 1 -0.02 0.05 0.09 0.03 -0.21 -0.20 0.10 0.01 -0.12 43 44 45 A A A Frequencies -- 1265.7726 1283.8681 1287.7856 Red. masses -- 1.9365 1.1920 1.1450 Frc consts -- 1.8280 1.1576 1.1188 IR Inten -- 3.3424 10.5227 2.1399 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 2 6 -0.01 -0.13 -0.01 -0.01 0.01 0.00 0.03 -0.02 -0.01 3 1 -0.02 0.21 -0.13 0.08 -0.04 0.02 0.00 0.04 -0.03 4 6 -0.01 0.13 -0.01 0.01 0.01 0.00 0.03 0.02 -0.01 5 1 -0.02 -0.21 -0.13 -0.08 -0.04 -0.02 0.00 -0.04 -0.03 6 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.07 0.00 0.05 8 1 -0.12 0.00 0.01 0.00 0.03 0.00 0.67 0.00 -0.07 9 1 -0.05 0.00 0.15 0.00 0.03 0.00 0.14 0.00 -0.64 10 6 -0.05 0.01 0.01 -0.05 0.04 0.02 0.00 0.00 0.00 11 1 -0.10 0.12 0.10 0.14 -0.23 -0.07 0.00 -0.01 0.00 12 6 0.14 -0.04 0.03 0.01 -0.02 0.03 0.00 -0.01 0.01 13 1 -0.47 -0.01 -0.27 0.02 -0.02 -0.11 -0.04 0.00 -0.07 14 6 -0.05 -0.01 0.01 0.05 0.04 -0.02 0.00 0.00 0.00 15 1 -0.10 -0.12 0.10 -0.14 -0.23 0.07 0.00 0.01 0.00 16 6 0.14 0.04 0.03 -0.01 -0.02 -0.03 0.00 0.01 0.01 17 1 -0.47 0.01 -0.27 -0.02 -0.02 0.11 -0.04 0.00 -0.07 18 6 -0.02 -0.02 0.00 0.00 0.01 0.05 0.00 -0.02 -0.02 19 1 0.00 -0.09 0.08 -0.25 -0.09 -0.35 0.09 0.09 0.08 20 1 0.05 0.09 -0.15 0.29 -0.06 -0.34 -0.10 0.09 0.07 21 6 -0.02 0.02 0.00 0.00 0.01 -0.05 0.00 0.02 -0.02 22 1 0.00 0.09 0.08 0.25 -0.09 0.35 0.09 -0.09 0.08 23 1 0.05 -0.09 -0.15 -0.29 -0.06 0.34 -0.10 -0.09 0.07 46 47 48 A A A Frequencies -- 1290.3926 1295.4331 1298.5885 Red. masses -- 1.5002 1.1764 1.5941 Frc consts -- 1.4718 1.1632 1.5838 IR Inten -- 4.2992 14.6252 11.3446 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.00 0.01 0.01 0.00 0.00 0.04 -0.03 -0.01 2 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.08 0.04 -0.03 3 1 -0.02 -0.01 0.00 -0.06 0.00 0.00 -0.25 -0.12 0.06 4 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.08 0.04 0.03 5 1 0.02 -0.01 0.00 -0.06 0.00 0.00 0.25 -0.12 -0.06 6 8 0.02 0.00 -0.01 0.01 0.00 0.00 -0.04 -0.03 0.01 7 6 0.00 -0.02 0.00 0.02 0.00 -0.02 0.00 0.14 0.00 8 1 0.00 0.14 0.00 -0.24 0.00 0.02 0.00 -0.58 0.00 9 1 0.00 0.14 0.00 -0.05 0.00 0.23 0.00 -0.63 0.00 10 6 -0.09 0.06 0.05 0.01 0.00 -0.01 -0.02 0.01 0.01 11 1 0.19 -0.34 -0.10 0.02 -0.02 0.00 0.00 -0.02 -0.01 12 6 0.04 -0.02 -0.03 -0.01 0.01 0.03 0.04 -0.01 -0.03 13 1 0.01 -0.01 -0.08 0.03 0.01 -0.11 -0.10 -0.01 0.01 14 6 0.09 0.06 -0.05 0.01 0.00 -0.01 0.02 0.01 -0.01 15 1 -0.19 -0.34 0.10 0.02 0.02 0.00 0.00 -0.02 0.01 16 6 -0.04 -0.02 0.03 -0.01 -0.01 0.03 -0.04 -0.01 0.03 17 1 -0.01 -0.01 0.08 0.03 -0.01 -0.11 0.10 -0.01 -0.01 18 6 -0.01 -0.06 0.02 0.01 -0.06 -0.04 -0.01 -0.02 0.03 19 1 0.21 0.29 0.13 0.27 0.33 0.18 0.01 0.05 -0.01 20 1 -0.20 0.33 0.04 -0.28 0.31 0.16 0.01 0.08 -0.06 21 6 0.01 -0.06 -0.02 0.01 0.06 -0.04 0.01 -0.02 -0.03 22 1 -0.21 0.29 -0.13 0.27 -0.33 0.18 -0.01 0.05 0.01 23 1 0.20 0.33 -0.04 -0.28 -0.31 0.16 -0.01 0.08 0.06 49 50 51 A A A Frequencies -- 1300.1907 1327.6425 1740.6781 Red. masses -- 1.4974 1.6356 8.4059 Frc consts -- 1.4914 1.6986 15.0063 IR Inten -- 25.0980 14.6038 0.0882 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.01 -0.02 0.02 0.00 -0.01 0.00 3 1 0.14 -0.02 0.02 0.00 0.07 -0.03 0.00 0.01 0.00 4 6 0.00 0.00 0.01 -0.01 -0.02 -0.02 0.00 0.01 0.00 5 1 0.14 0.02 0.02 0.00 0.07 0.03 0.00 -0.01 0.00 6 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.03 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.03 0.00 0.04 0.00 0.00 0.00 0.00 10 6 -0.03 0.00 0.02 0.07 -0.05 -0.04 -0.04 0.58 0.02 11 1 -0.08 0.06 0.01 -0.13 0.23 0.07 0.26 0.15 -0.13 12 6 0.05 -0.03 -0.10 -0.03 0.06 0.03 0.00 -0.04 0.00 13 1 -0.07 -0.02 0.32 0.02 0.03 -0.13 0.21 0.01 -0.11 14 6 -0.03 0.00 0.02 -0.07 -0.05 0.04 -0.04 -0.58 0.02 15 1 -0.08 -0.06 0.01 0.13 0.23 -0.07 0.26 -0.15 -0.13 16 6 0.05 0.03 -0.10 0.03 0.06 -0.03 0.00 0.04 0.00 17 1 -0.07 0.02 0.32 -0.02 0.03 0.13 0.21 -0.01 -0.11 18 6 0.00 0.07 -0.02 0.00 -0.09 0.08 0.00 0.01 0.00 19 1 0.14 -0.12 0.40 0.02 0.36 -0.25 0.00 -0.01 0.01 20 1 -0.18 -0.09 0.32 0.00 0.36 -0.23 0.00 -0.01 0.01 21 6 0.00 -0.07 -0.02 0.00 -0.09 -0.08 0.00 -0.01 0.00 22 1 0.14 0.12 0.40 -0.02 0.36 0.25 0.00 0.01 0.01 23 1 -0.18 0.09 0.32 0.00 0.36 0.23 0.00 0.01 0.01 52 53 54 A A A Frequencies -- 2655.6600 2665.7100 2687.6795 Red. masses -- 1.0904 1.0812 1.0920 Frc consts -- 4.5309 4.5268 4.6478 IR Inten -- 20.0242 0.1375 85.2175 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.10 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.01 9 1 0.51 0.00 0.11 0.00 0.00 0.00 -0.07 0.00 -0.02 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 1 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 19 1 -0.01 0.01 0.01 0.42 -0.19 -0.24 -0.42 0.20 0.24 20 1 0.00 0.00 0.00 0.35 0.18 0.27 -0.34 -0.18 -0.27 21 6 0.00 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 22 1 -0.01 -0.01 0.01 -0.42 -0.19 0.24 -0.42 -0.20 0.24 23 1 0.00 0.00 0.00 -0.35 0.18 -0.27 -0.34 0.18 -0.27 55 56 57 A A A Frequencies -- 2693.1358 2699.3698 2701.7576 Red. masses -- 1.0671 1.0553 1.0544 Frc consts -- 4.5602 4.5304 4.5345 IR Inten -- 17.4778 53.1226 37.8116 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 -0.04 0.00 0.01 0.04 0.00 -0.01 -0.03 3 1 0.01 0.28 0.64 -0.01 -0.21 -0.48 0.01 0.18 0.41 4 6 0.00 -0.02 0.04 0.00 -0.01 0.04 0.00 0.01 -0.03 5 1 -0.01 0.28 -0.64 -0.01 0.21 -0.48 0.01 -0.18 0.41 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.03 0.00 0.01 -0.04 0.00 0.01 8 1 0.00 0.00 0.00 -0.06 0.00 -0.36 -0.07 0.00 -0.39 9 1 0.00 0.00 0.00 0.53 0.00 0.15 0.62 0.00 0.17 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 -0.01 0.00 13 1 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 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 0.01 0.00 17 1 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 20 1 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 23 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.02 58 59 60 A A A Frequencies -- 2717.1780 2718.6177 2745.7006 Red. masses -- 1.0676 1.0683 1.0518 Frc consts -- 4.6439 4.6519 4.6721 IR Inten -- 95.0284 2.9263 28.1392 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 3 1 0.00 0.02 0.05 0.00 -0.04 -0.09 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 5 1 0.00 0.02 -0.05 0.00 0.04 -0.09 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 -0.02 0.01 -0.05 -0.04 0.02 0.00 0.00 0.00 12 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 -0.01 13 1 0.02 0.70 -0.01 0.02 0.69 -0.01 0.00 0.05 0.00 14 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.03 -0.02 -0.01 -0.05 0.04 0.02 0.00 0.00 0.00 16 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.01 17 1 -0.02 0.70 0.01 0.02 -0.69 -0.01 0.00 0.05 0.00 18 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 -0.03 19 1 0.03 -0.01 -0.01 0.04 -0.02 -0.02 -0.40 0.16 0.20 20 1 -0.03 -0.01 -0.02 -0.04 -0.02 -0.03 0.40 0.18 0.28 21 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 0.03 22 1 -0.03 -0.01 0.01 0.04 0.02 -0.02 0.40 0.16 -0.20 23 1 0.03 -0.01 0.02 -0.04 0.02 -0.03 -0.40 0.18 -0.28 61 62 63 A A A Frequencies -- 2746.0893 2764.8731 2777.5291 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6432 4.8267 4.9294 IR Inten -- 41.9186 96.0604 89.2473 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 -0.04 -0.04 0.02 -0.04 -0.04 0.02 11 1 0.03 0.02 -0.01 0.51 0.42 -0.25 0.50 0.42 -0.25 12 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 0.07 0.00 14 6 0.00 0.00 0.00 0.04 -0.04 -0.02 -0.04 0.04 0.02 15 1 0.03 -0.02 -0.01 -0.51 0.42 0.25 0.50 -0.42 -0.25 16 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 17 1 0.00 0.07 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 18 6 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.39 -0.16 -0.20 0.00 0.00 0.00 -0.02 0.01 0.01 20 1 -0.40 -0.18 -0.28 0.00 0.00 0.00 0.02 0.01 0.01 21 6 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.39 0.16 -0.20 0.00 0.00 0.00 -0.02 -0.01 0.01 23 1 -0.40 0.18 -0.28 0.00 0.00 0.00 0.02 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 904.680831523.047351667.60861 X 0.99996 0.00000 -0.00872 Y 0.00000 1.00000 0.00000 Z 0.00872 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09574 0.05687 0.05194 Rotational constants (GHZ): 1.99489 1.18495 1.08223 Zero-point vibrational energy 484669.9 (Joules/Mol) 115.83889 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.48 224.60 325.79 331.99 478.67 (Kelvin) 502.76 534.86 657.78 768.98 820.81 895.28 994.33 1077.48 1141.94 1189.69 1287.78 1305.39 1329.83 1374.76 1388.83 1394.46 1427.43 1431.28 1490.24 1509.27 1520.08 1547.09 1561.51 1568.27 1573.00 1606.84 1626.22 1634.85 1647.96 1671.50 1719.07 1741.71 1745.38 1752.89 1770.82 1785.97 1816.84 1821.16 1847.20 1852.83 1856.58 1863.84 1868.38 1870.68 1910.18 2504.44 3820.90 3835.36 3866.97 3874.82 3883.79 3887.22 3909.41 3911.48 3950.45 3951.01 3978.03 3996.24 Zero-point correction= 0.184601 (Hartree/Particle) Thermal correction to Energy= 0.192919 Thermal correction to Enthalpy= 0.193863 Thermal correction to Gibbs Free Energy= 0.151649 Sum of electronic and zero-point Energies= 0.070929 Sum of electronic and thermal Energies= 0.079247 Sum of electronic and thermal Enthalpies= 0.080192 Sum of electronic and thermal Free Energies= 0.037977 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.058 35.038 88.848 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.220 Vibrational 119.281 29.077 18.660 Vibration 1 0.605 1.946 3.380 Vibration 2 0.620 1.896 2.596 Vibration 3 0.650 1.801 1.907 Vibration 4 0.652 1.794 1.873 Vibration 5 0.715 1.610 1.247 Vibration 6 0.727 1.576 1.169 Vibration 7 0.743 1.530 1.073 Vibration 8 0.815 1.345 0.774 Vibration 9 0.889 1.174 0.577 Vibration 10 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.176435D-69 -69.753414 -160.613172 Total V=0 0.143543D+16 15.156983 34.900244 Vib (Bot) 0.441071D-83 -83.355491 -191.933112 Vib (Bot) 1 0.197387D+01 0.295319 0.679997 Vib (Bot) 2 0.129660D+01 0.112808 0.259749 Vib (Bot) 3 0.871155D+00 -0.059905 -0.137935 Vib (Bot) 4 0.853298D+00 -0.068900 -0.158647 Vib (Bot) 5 0.560693D+00 -0.251275 -0.578582 Vib (Bot) 6 0.528184D+00 -0.277215 -0.638311 Vib (Bot) 7 0.489154D+00 -0.310554 -0.715078 Vib (Bot) 8 0.372902D+00 -0.428406 -0.986441 Vib (Bot) 9 0.297980D+00 -0.525813 -1.210728 Vib (Bot) 10 0.269648D+00 -0.569203 -1.310638 Vib (V=0) 0.358844D+02 1.554906 3.580304 Vib (V=0) 1 0.253621D+01 0.404186 0.930673 Vib (V=0) 2 0.188967D+01 0.276386 0.636402 Vib (V=0) 3 0.150445D+01 0.177376 0.408424 Vib (V=0) 4 0.148900D+01 0.172894 0.398103 Vib (V=0) 5 0.125125D+01 0.097344 0.224143 Vib (V=0) 6 0.122731D+01 0.088954 0.204824 Vib (V=0) 7 0.119948D+01 0.078993 0.181888 Vib (V=0) 8 0.112374D+01 0.050667 0.116665 Vib (V=0) 9 0.108206D+01 0.034251 0.078865 Vib (V=0) 10 0.106808D+01 0.028602 0.065859 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542623D+06 5.734498 13.204169 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000014490 -0.000034930 -0.000008939 2 6 -0.000036234 0.000028896 -0.000034202 3 1 -0.000002936 -0.000004758 0.000007331 4 6 -0.000036552 -0.000028680 -0.000034217 5 1 -0.000002813 0.000004795 0.000007165 6 8 0.000014518 0.000034598 -0.000009251 7 6 0.000099085 0.000000225 0.000058730 8 1 0.000018008 -0.000000105 -0.000026023 9 1 -0.000030411 -0.000000042 0.000025814 10 6 -0.000001436 -0.000004322 0.000003215 11 1 -0.000000406 0.000000033 -0.000000095 12 6 -0.000008095 -0.000001848 -0.000003582 13 1 0.000000161 -0.000000479 -0.000000795 14 6 -0.000001283 0.000004198 0.000002705 15 1 -0.000000439 -0.000000038 -0.000000048 16 6 -0.000008344 0.000001930 -0.000003100 17 1 0.000000287 0.000000431 -0.000000734 18 6 -0.000009786 0.000000527 0.000005511 19 1 -0.000000054 -0.000002497 0.000003825 20 1 0.000001155 0.000001009 -0.000001207 21 6 -0.000010044 -0.000000536 0.000005202 22 1 -0.000000020 0.000002520 0.000003858 23 1 0.000001148 -0.000000926 -0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099085 RMS 0.000019488 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060056 RMS 0.000011814 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00304 0.00344 0.00346 0.01023 0.01400 Eigenvalues --- 0.01802 0.02106 0.02271 0.02288 0.03035 Eigenvalues --- 0.03080 0.03178 0.03335 0.03683 0.03890 Eigenvalues --- 0.04048 0.04118 0.04838 0.05031 0.05661 Eigenvalues --- 0.05791 0.06187 0.06267 0.06546 0.06943 Eigenvalues --- 0.07119 0.07349 0.07769 0.07934 0.08606 Eigenvalues --- 0.09083 0.09306 0.09598 0.09655 0.10127 Eigenvalues --- 0.14224 0.16040 0.18337 0.22464 0.23195 Eigenvalues --- 0.23601 0.24378 0.25007 0.25116 0.25241 Eigenvalues --- 0.25360 0.25401 0.25567 0.25906 0.26704 Eigenvalues --- 0.27437 0.28126 0.29572 0.29839 0.30207 Eigenvalues --- 0.30688 0.31720 0.33280 0.33303 0.34927 Eigenvalues --- 0.41824 0.46300 0.64359 Angle between quadratic step and forces= 45.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010298 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 2.72829 0.00006 0.00000 0.00012 0.00012 2.72841 R2 2.71840 0.00005 0.00000 0.00014 0.00014 2.71853 R3 2.09159 -0.00001 0.00000 -0.00004 -0.00004 2.09154 R4 2.94321 0.00003 0.00000 0.00007 0.00007 2.94328 R5 2.72829 0.00006 0.00000 0.00012 0.00012 2.72841 R6 2.93618 0.00002 0.00000 0.00001 0.00001 2.93619 R7 2.09159 -0.00001 0.00000 -0.00004 -0.00004 2.09154 R8 2.93618 0.00002 0.00000 0.00001 0.00001 2.93619 R9 2.71840 0.00005 0.00000 0.00014 0.00014 2.71853 R10 2.07711 -0.00003 0.00000 -0.00013 -0.00013 2.07698 R11 2.07776 -0.00004 0.00000 -0.00017 -0.00017 2.07759 R12 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R13 2.86812 0.00000 0.00000 0.00001 0.00001 2.86813 R14 2.53608 0.00000 0.00000 0.00001 0.00001 2.53609 R15 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R16 2.93040 0.00001 0.00000 0.00001 0.00001 2.93041 R17 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R18 2.86812 0.00000 0.00000 0.00001 0.00001 2.86813 R19 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R20 2.93040 0.00001 0.00000 0.00001 0.00001 2.93041 R21 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 R22 2.08551 0.00000 0.00000 0.00000 0.00000 2.08550 R23 2.91803 0.00001 0.00000 0.00000 0.00000 2.91803 R24 2.08774 0.00000 0.00000 0.00000 0.00000 2.08775 R25 2.08551 0.00000 0.00000 0.00000 0.00000 2.08550 A1 1.91060 0.00002 0.00000 0.00006 0.00006 1.91066 A2 1.99175 0.00000 0.00000 -0.00002 -0.00002 1.99173 A3 1.81455 0.00000 0.00000 -0.00003 -0.00003 1.81452 A4 1.95100 0.00000 0.00000 -0.00002 -0.00002 1.95099 A5 1.83641 -0.00001 0.00000 -0.00002 -0.00002 1.83639 A6 1.91453 0.00000 0.00000 -0.00001 -0.00001 1.91452 A7 1.95076 0.00001 0.00000 0.00010 0.00010 1.95086 A8 1.83641 -0.00001 0.00000 -0.00002 -0.00002 1.83639 A9 1.81455 0.00000 0.00000 -0.00003 -0.00003 1.81452 A10 1.95076 0.00001 0.00000 0.00009 0.00009 1.95086 A11 1.99175 0.00000 0.00000 -0.00002 -0.00002 1.99173 A12 1.91453 0.00000 0.00000 -0.00001 -0.00001 1.91452 A13 1.95100 0.00000 0.00000 -0.00001 -0.00001 1.95099 A14 1.91059 0.00002 0.00000 0.00006 0.00006 1.91066 A15 1.87070 -0.00003 0.00000 -0.00011 -0.00011 1.87058 A16 1.91192 0.00001 0.00000 0.00004 0.00004 1.91196 A17 1.87344 0.00002 0.00000 0.00009 0.00009 1.87353 A18 1.91191 0.00001 0.00000 0.00004 0.00004 1.91196 A19 1.87344 0.00002 0.00000 0.00009 0.00009 1.87353 A20 2.01672 -0.00002 0.00000 -0.00014 -0.00014 2.01658 A21 2.08003 0.00000 0.00000 0.00000 0.00000 2.08004 A22 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A23 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A24 1.84542 0.00000 0.00000 -0.00001 -0.00001 1.84541 A25 1.92793 0.00000 0.00000 -0.00002 -0.00002 1.92791 A26 1.90734 0.00001 0.00000 0.00008 0.00008 1.90742 A27 1.97472 0.00000 0.00000 0.00000 0.00000 1.97472 A28 1.87394 -0.00001 0.00000 -0.00005 -0.00005 1.87389 A29 1.93127 0.00000 0.00000 0.00000 0.00000 1.93128 A30 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A31 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A32 2.08003 0.00000 0.00000 0.00000 0.00000 2.08004 A33 1.84542 0.00000 0.00000 -0.00001 -0.00001 1.84541 A34 1.92793 0.00000 0.00000 -0.00002 -0.00002 1.92791 A35 1.90734 0.00001 0.00000 0.00008 0.00008 1.90742 A36 1.97472 0.00000 0.00000 0.00000 0.00000 1.97472 A37 1.87394 -0.00001 0.00000 -0.00005 -0.00005 1.87389 A38 1.93128 0.00000 0.00000 0.00000 0.00000 1.93128 A39 1.90691 0.00000 0.00000 0.00002 0.00002 1.90694 A40 1.91162 0.00000 0.00000 -0.00002 -0.00002 1.91160 A41 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A42 1.85903 0.00000 0.00000 -0.00001 -0.00001 1.85901 A43 1.93616 0.00000 0.00000 0.00002 0.00002 1.93618 A44 1.92926 0.00000 0.00000 -0.00001 -0.00001 1.92925 A45 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A46 1.90691 0.00000 0.00000 0.00002 0.00002 1.90694 A47 1.91162 0.00000 0.00000 -0.00002 -0.00002 1.91160 A48 1.93616 0.00000 0.00000 0.00002 0.00002 1.93618 A49 1.92926 0.00000 0.00000 -0.00001 -0.00001 1.92925 A50 1.85903 0.00000 0.00000 -0.00002 -0.00002 1.85901 D1 0.19625 0.00000 0.00000 0.00005 0.00005 0.19630 D2 2.29532 0.00000 0.00000 0.00000 0.00000 2.29532 D3 -1.88059 0.00000 0.00000 0.00002 0.00002 -1.88057 D4 -0.32257 0.00001 0.00000 -0.00006 -0.00006 -0.32263 D5 1.75043 0.00000 0.00000 -0.00005 -0.00005 1.75037 D6 -2.33053 0.00000 0.00000 -0.00015 -0.00015 -2.33068 D7 1.97777 -0.00001 0.00000 -0.00005 -0.00005 1.97773 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 -2.20451 0.00001 0.00000 0.00005 0.00005 -2.20446 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -1.97779 0.00001 0.00000 0.00006 0.00006 -1.97773 D12 2.10090 0.00001 0.00000 0.00010 0.00010 2.10100 D13 -2.10091 -0.00001 0.00000 -0.00009 -0.00009 -2.10100 D14 2.20450 -0.00001 0.00000 -0.00004 -0.00004 2.20446 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.29531 0.00000 0.00000 -0.00002 -0.00002 -2.29532 D17 -0.19624 0.00000 0.00000 -0.00006 -0.00006 -0.19630 D18 1.88060 0.00000 0.00000 -0.00003 -0.00003 1.88057 D19 1.25088 0.00000 0.00000 -0.00006 -0.00006 1.25082 D20 -0.89150 0.00000 0.00000 -0.00005 -0.00005 -0.89154 D21 -3.02018 -0.00001 0.00000 -0.00009 -0.00009 -3.02026 D22 -0.97656 0.00000 0.00000 -0.00001 -0.00001 -0.97657 D23 -3.11893 0.00000 0.00000 0.00000 0.00000 -3.11893 D24 1.03558 0.00000 0.00000 -0.00004 -0.00004 1.03553 D25 -3.00649 0.00000 0.00000 -0.00004 -0.00004 -3.00653 D26 1.13432 0.00000 0.00000 -0.00003 -0.00003 1.13429 D27 -0.99436 0.00000 0.00000 -0.00007 -0.00007 -0.99443 D28 3.00650 0.00000 0.00000 0.00004 0.00004 3.00653 D29 -1.13431 0.00000 0.00000 0.00003 0.00003 -1.13429 D30 0.99437 0.00000 0.00000 0.00007 0.00007 0.99443 D31 0.97656 0.00000 0.00000 0.00001 0.00001 0.97657 D32 3.11893 0.00000 0.00000 0.00000 0.00000 3.11893 D33 -1.03557 0.00000 0.00000 0.00004 0.00004 -1.03553 D34 -1.25087 0.00000 0.00000 0.00005 0.00005 -1.25082 D35 0.89150 0.00000 0.00000 0.00004 0.00004 0.89154 D36 3.02018 0.00001 0.00000 0.00008 0.00008 3.02026 D37 0.32256 -0.00001 0.00000 0.00007 0.00007 0.32263 D38 -1.75044 0.00000 0.00000 0.00006 0.00006 -1.75037 D39 2.33053 0.00000 0.00000 0.00015 0.00015 2.33068 D40 2.12568 0.00000 0.00000 -0.00001 -0.00001 2.12567 D41 0.01340 0.00000 0.00000 0.00002 0.00002 0.01341 D42 -2.12263 0.00000 0.00000 0.00005 0.00005 -2.12258 D43 -1.03107 0.00000 0.00000 -0.00002 -0.00002 -1.03109 D44 3.13983 0.00000 0.00000 0.00001 0.00001 3.13984 D45 1.00381 0.00000 0.00000 0.00004 0.00004 1.00385 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.12519 0.00000 0.00000 -0.00001 -0.00001 3.12518 D48 -3.12519 0.00000 0.00000 0.00001 0.00001 -3.12518 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -1.09047 0.00000 0.00000 -0.00007 -0.00007 -1.09055 D51 -3.12065 0.00000 0.00000 -0.00006 -0.00006 -3.12071 D52 1.03879 0.00000 0.00000 -0.00003 -0.00003 1.03876 D53 -3.08423 0.00000 0.00000 -0.00007 -0.00007 -3.08430 D54 1.16878 0.00000 0.00000 -0.00006 -0.00006 1.16872 D55 -0.95496 0.00000 0.00000 -0.00004 -0.00004 -0.95500 D56 1.03619 0.00000 0.00000 -0.00004 -0.00004 1.03615 D57 -0.99399 0.00000 0.00000 -0.00003 -0.00003 -0.99401 D58 -3.11773 0.00000 0.00000 0.00000 0.00000 -3.11773 D59 1.03107 0.00000 0.00000 0.00002 0.00002 1.03109 D60 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D61 -1.00381 0.00000 0.00000 -0.00004 -0.00004 -1.00385 D62 -2.12568 0.00000 0.00000 0.00001 0.00001 -2.12567 D63 -0.01340 0.00000 0.00000 -0.00002 -0.00002 -0.01341 D64 2.12263 0.00000 0.00000 -0.00005 -0.00005 2.12258 D65 -1.03880 0.00000 0.00000 0.00004 0.00004 -1.03876 D66 1.09047 0.00000 0.00000 0.00007 0.00007 1.09055 D67 3.12065 0.00000 0.00000 0.00006 0.00006 3.12071 D68 0.95496 0.00000 0.00000 0.00004 0.00004 0.95500 D69 3.08423 0.00000 0.00000 0.00007 0.00007 3.08430 D70 -1.16878 0.00000 0.00000 0.00006 0.00006 -1.16872 D71 3.11772 0.00000 0.00000 0.00001 0.00001 3.11773 D72 -1.03619 0.00000 0.00000 0.00004 0.00004 -1.03615 D73 0.99399 0.00000 0.00000 0.00003 0.00003 0.99401 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.11180 0.00000 0.00000 -0.00004 -0.00004 -2.11184 D76 2.11319 0.00000 0.00000 -0.00003 -0.00003 2.11317 D77 2.11181 0.00000 0.00000 0.00004 0.00004 2.11184 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.05819 0.00000 0.00000 0.00001 0.00001 -2.05817 D80 -2.11319 0.00000 0.00000 0.00003 0.00003 -2.11317 D81 2.05819 0.00000 0.00000 -0.00002 -0.00002 2.05817 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000641 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-3.369685D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4437 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.4385 -DE/DX = 0.0001 ! ! R3 R(2,3) 1.1068 -DE/DX = 0.0 ! ! R4 R(2,4) 1.5575 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4438 -DE/DX = 0.0001 ! ! R6 R(2,16) 1.5538 -DE/DX = 0.0 ! ! R7 R(4,5) 1.1068 -DE/DX = 0.0 ! ! R8 R(4,12) 1.5538 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4385 -DE/DX = 0.0001 ! ! R10 R(7,8) 1.0992 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0995 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0782 -DE/DX = 0.0 ! ! R13 R(10,12) 1.5177 -DE/DX = 0.0 ! ! R14 R(10,14) 1.342 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1071 -DE/DX = 0.0 ! ! R16 R(12,18) 1.5507 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0782 -DE/DX = 0.0 ! ! R18 R(14,16) 1.5177 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1071 -DE/DX = 0.0 ! ! R20 R(16,21) 1.5507 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1048 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1036 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5442 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1048 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1036 -DE/DX = 0.0 ! ! A1 A(4,1,7) 109.469 -DE/DX = 0.0 ! ! A2 A(3,2,4) 114.119 -DE/DX = 0.0 ! ! A3 A(3,2,6) 103.9662 -DE/DX = 0.0 ! ! A4 A(3,2,16) 111.7843 -DE/DX = 0.0 ! ! A5 A(4,2,6) 105.2185 -DE/DX = 0.0 ! ! A6 A(4,2,16) 109.6947 -DE/DX = 0.0 ! ! A7 A(6,2,16) 111.7703 -DE/DX = 0.0 ! ! A8 A(1,4,2) 105.2184 -DE/DX = 0.0 ! ! A9 A(1,4,5) 103.9661 -DE/DX = 0.0 ! ! A10 A(1,4,12) 111.7706 -DE/DX = 0.0 ! ! A11 A(2,4,5) 114.119 -DE/DX = 0.0 ! ! A12 A(2,4,12) 109.6947 -DE/DX = 0.0 ! ! A13 A(5,4,12) 111.7841 -DE/DX = 0.0 ! ! A14 A(2,6,7) 109.469 -DE/DX = 0.0 ! ! A15 A(1,7,6) 107.183 -DE/DX = 0.0 ! ! A16 A(1,7,8) 109.5448 -DE/DX = 0.0 ! ! A17 A(1,7,9) 107.3403 -DE/DX = 0.0 ! ! A18 A(6,7,8) 109.5446 -DE/DX = 0.0 ! ! A19 A(6,7,9) 107.3403 -DE/DX = 0.0 ! ! A20 A(8,7,9) 115.5496 -DE/DX = 0.0 ! ! A21 A(11,10,12) 119.1771 -DE/DX = 0.0 ! ! A22 A(11,10,14) 126.2354 -DE/DX = 0.0 ! ! A23 A(12,10,14) 114.581 -DE/DX = 0.0 ! ! A24 A(4,12,10) 105.7349 -DE/DX = 0.0 ! ! A25 A(4,12,13) 110.4621 -DE/DX = 0.0 ! ! A26 A(4,12,18) 109.2826 -DE/DX = 0.0 ! ! A27 A(10,12,13) 113.1432 -DE/DX = 0.0 ! ! A28 A(10,12,18) 107.3689 -DE/DX = 0.0 ! ! A29 A(13,12,18) 110.6539 -DE/DX = 0.0 ! ! A30 A(10,14,15) 126.2354 -DE/DX = 0.0 ! ! A31 A(10,14,16) 114.5811 -DE/DX = 0.0 ! ! A32 A(15,14,16) 119.1771 -DE/DX = 0.0 ! ! A33 A(2,16,14) 105.735 -DE/DX = 0.0 ! ! A34 A(2,16,17) 110.4621 -DE/DX = 0.0 ! ! A35 A(2,16,21) 109.2825 -DE/DX = 0.0 ! ! A36 A(14,16,17) 113.1431 -DE/DX = 0.0 ! ! A37 A(14,16,21) 107.3688 -DE/DX = 0.0 ! ! A38 A(17,16,21) 110.6539 -DE/DX = 0.0 ! ! A39 A(12,18,19) 109.2581 -DE/DX = 0.0 ! ! A40 A(12,18,20) 109.5277 -DE/DX = 0.0 ! ! A41 A(12,18,21) 109.9969 -DE/DX = 0.0 ! ! A42 A(19,18,20) 106.5145 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.9339 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.5385 -DE/DX = 0.0 ! ! A45 A(16,21,18) 109.9969 -DE/DX = 0.0 ! ! A46 A(16,21,22) 109.2581 -DE/DX = 0.0 ! ! A47 A(16,21,23) 109.5276 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.9339 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.5384 -DE/DX = 0.0 ! ! A50 A(22,21,23) 106.5145 -DE/DX = 0.0 ! ! D1 D(7,1,4,2) 11.2444 -DE/DX = 0.0 ! ! D2 D(7,1,4,5) 131.5121 -DE/DX = 0.0 ! ! D3 D(7,1,4,12) -107.7501 -DE/DX = 0.0 ! ! D4 D(4,1,7,6) -18.4817 -DE/DX = 0.0 ! ! D5 D(4,1,7,8) 100.2922 -DE/DX = 0.0 ! ! D6 D(4,1,7,9) -133.5297 -DE/DX = 0.0 ! ! D7 D(3,2,4,1) 113.3181 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) -0.0004 -DE/DX = 0.0 ! ! D9 D(3,2,4,12) -126.3089 -DE/DX = 0.0 ! ! D10 D(6,2,4,1) -0.0004 -DE/DX = 0.0 ! ! D11 D(6,2,4,5) -113.3189 -DE/DX = 0.0 ! ! D12 D(6,2,4,12) 120.3726 -DE/DX = 0.0 ! ! D13 D(16,2,4,1) -120.3732 -DE/DX = 0.0 ! ! D14 D(16,2,4,5) 126.3083 -DE/DX = 0.0 ! ! D15 D(16,2,4,12) -0.0002 -DE/DX = 0.0 ! ! D16 D(3,2,6,7) -131.5114 -DE/DX = 0.0 ! ! D17 D(4,2,6,7) -11.2437 -DE/DX = 0.0 ! ! D18 D(16,2,6,7) 107.7507 -DE/DX = 0.0 ! ! D19 D(3,2,16,14) 71.67 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) -51.079 -DE/DX = 0.0 ! ! D21 D(3,2,16,21) -173.0434 -DE/DX = 0.0 ! ! D22 D(4,2,16,14) -55.9525 -DE/DX = 0.0 ! ! D23 D(4,2,16,17) -178.7015 -DE/DX = 0.0 ! ! D24 D(4,2,16,21) 59.3341 -DE/DX = 0.0 ! ! D25 D(6,2,16,14) -172.2593 -DE/DX = 0.0 ! ! D26 D(6,2,16,17) 64.9917 -DE/DX = 0.0 ! ! D27 D(6,2,16,21) -56.9727 -DE/DX = 0.0 ! ! D28 D(1,4,12,10) 172.2596 -DE/DX = 0.0 ! ! D29 D(1,4,12,13) -64.9914 -DE/DX = 0.0 ! ! D30 D(1,4,12,18) 56.973 -DE/DX = 0.0 ! ! D31 D(2,4,12,10) 55.9528 -DE/DX = 0.0 ! ! D32 D(2,4,12,13) 178.7017 -DE/DX = 0.0 ! ! D33 D(2,4,12,18) -59.3338 -DE/DX = 0.0 ! ! D34 D(5,4,12,10) -71.6696 -DE/DX = 0.0 ! ! D35 D(5,4,12,13) 51.0793 -DE/DX = 0.0 ! ! D36 D(5,4,12,18) 173.0438 -DE/DX = 0.0 ! ! D37 D(2,6,7,1) 18.4814 -DE/DX = 0.0 ! ! D38 D(2,6,7,8) -100.2926 -DE/DX = 0.0 ! ! D39 D(2,6,7,9) 133.5294 -DE/DX = 0.0 ! ! D40 D(11,10,12,4) 121.7924 -DE/DX = 0.0 ! ! D41 D(11,10,12,13) 0.7676 -DE/DX = 0.0 ! ! D42 D(11,10,12,18) -121.6177 -DE/DX = 0.0 ! ! D43 D(14,10,12,4) -59.076 -DE/DX = 0.0 ! ! D44 D(14,10,12,13) 179.8992 -DE/DX = 0.0 ! ! D45 D(14,10,12,18) 57.5139 -DE/DX = 0.0 ! ! D46 D(11,10,14,15) -0.0001 -DE/DX = 0.0 ! ! D47 D(11,10,14,16) 179.0601 -DE/DX = 0.0 ! ! D48 D(12,10,14,15) -179.06 -DE/DX = 0.0 ! ! D49 D(12,10,14,16) 0.0001 -DE/DX = 0.0 ! ! D50 D(4,12,18,19) -62.4796 -DE/DX = 0.0 ! ! D51 D(4,12,18,20) -178.8002 -DE/DX = 0.0 ! ! D52 D(4,12,18,21) 59.5185 -DE/DX = 0.0 ! ! D53 D(10,12,18,19) -176.7133 -DE/DX = 0.0 ! ! D54 D(10,12,18,20) 66.9662 -DE/DX = 0.0 ! ! D55 D(10,12,18,21) -54.7152 -DE/DX = 0.0 ! ! D56 D(13,12,18,19) 59.3693 -DE/DX = 0.0 ! ! D57 D(13,12,18,20) -56.9513 -DE/DX = 0.0 ! ! D58 D(13,12,18,21) -178.6326 -DE/DX = 0.0 ! ! D59 D(10,14,16,2) 59.0757 -DE/DX = 0.0 ! ! D60 D(10,14,16,17) -179.8993 -DE/DX = 0.0 ! ! D61 D(10,14,16,21) -57.5141 -DE/DX = 0.0 ! ! D62 D(15,14,16,2) -121.7925 -DE/DX = 0.0 ! ! D63 D(15,14,16,17) -0.7676 -DE/DX = 0.0 ! ! D64 D(15,14,16,21) 121.6177 -DE/DX = 0.0 ! ! D65 D(2,16,21,18) -59.5187 -DE/DX = 0.0 ! ! D66 D(2,16,21,22) 62.4794 -DE/DX = 0.0 ! ! D67 D(2,16,21,23) 178.8001 -DE/DX = 0.0 ! ! D68 D(14,16,21,18) 54.7151 -DE/DX = 0.0 ! ! D69 D(14,16,21,22) 176.7132 -DE/DX = 0.0 ! ! D70 D(14,16,21,23) -66.9662 -DE/DX = 0.0 ! ! D71 D(17,16,21,18) 178.6324 -DE/DX = 0.0 ! ! D72 D(17,16,21,22) -59.3695 -DE/DX = 0.0 ! ! D73 D(17,16,21,23) 56.9512 -DE/DX = 0.0 ! ! D74 D(12,18,21,16) 0.0001 -DE/DX = 0.0 ! ! D75 D(12,18,21,22) -120.9974 -DE/DX = 0.0 ! ! D76 D(12,18,21,23) 121.0771 -DE/DX = 0.0 ! ! D77 D(19,18,21,16) 120.9975 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 0.0001 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -117.9255 -DE/DX = 0.0 ! ! D80 D(20,18,21,16) -121.077 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 117.9256 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C9H12O2|YRT13|17-Oct-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|O,1.655585704,-1.1579977336,-0.2056511485|C,0.40 75146729,0.779271244,-0.8220766017|H,0.4607313198,1.232322863,-1.83052 24808|C,0.4071067744,-0.778207517,-0.8232853569|H,0.4600800095,-1.2297 222662,-1.8324329348|O,1.6561880198,1.1574495235,-0.2038449781|C,2.266 1771095,-0.0008990276,0.3923621433|H,2.0740500081,-0.0016913135,1.4745 99376|H,3.3257811712,-0.0009459004,0.0988494143|C,-2.0343848866,-0.669 9689411,-0.6678392019|H,-2.8090853975,-1.3067716719,-1.0637862845|C,-0 .8157647088,-1.30214091,-0.0206317662|H,-0.8414246594,-2.4089106334,-0 .0329452687|C,-2.0340348964,0.672067455,-0.6667980408|H,-2.8084025428, 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NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 17:32:15 2017.