Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/263712/Gau-14396.inp" -scrdir="/scratch/webmo-13362/263712/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14397. 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: EM64L-G09RevD.01 24-Apr-2013 29-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N M062X/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------------------------------- N-​[(2-​hydroxy-​3-​methoxyphenyl)​methyl]​-​N-​(4-​ methylphenyl)​-acetamide ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 7 A9 8 D8 0 C 5 B11 6 A10 7 D9 0 N 12 B12 5 A11 6 D10 0 C 13 B13 12 A12 5 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 H 19 B19 18 A18 17 D17 0 H 18 B20 17 A19 16 D18 0 C 17 B21 16 A20 15 D19 0 H 22 B22 17 A21 16 D20 0 H 22 B23 17 A22 16 D21 0 H 22 B24 17 A23 16 D22 0 H 16 B25 15 A24 14 D23 0 H 15 B26 14 A25 13 D24 0 C 13 B27 12 A26 5 D25 0 C 28 B28 13 A27 12 D26 0 H 29 B29 28 A28 13 D27 0 H 29 B30 28 A29 13 D28 0 H 29 B31 28 A30 13 D29 0 O 28 B32 13 A31 12 D30 0 H 12 B33 5 A32 6 D31 0 H 12 B34 5 A33 6 D32 0 O 4 B35 3 A34 8 D33 0 H 36 B36 4 A35 3 D34 0 H 1 B37 2 A36 3 D35 0 H 1 B38 2 A37 3 D36 0 H 1 B39 2 A38 3 D37 0 Variables: B1 1.4214 B2 1.38292 B3 1.39908 B4 1.39597 B5 1.39729 B6 1.39219 B7 1.38634 B8 1.0862 B9 1.08485 B10 1.08665 B11 1.50994 B12 1.46945 B13 1.4292 B14 1.39496 B15 1.3904 B16 1.40033 B17 1.39431 B18 1.39129 B19 1.0864 B20 1.08716 B21 1.5082 B22 1.10628 B23 1.10481 B24 1.10538 B25 1.08727 B26 1.08726 B27 1.37687 B28 1.5164 B29 1.09344 B30 1.08973 B31 1.09294 B32 1.2203 B33 1.09252 B34 1.09053 B35 1.35828 B36 0.97269 B37 1.09108 B38 1.09536 B39 1.0968 A1 112.94232 A2 116.39972 A3 120.08628 A4 118.64204 A5 121.17105 A6 120.88009 A7 119.05267 A8 120.14587 A9 120.67741 A10 121.19681 A11 111.40255 A12 116.21578 A13 120.43572 A14 119.98963 A15 120.94197 A16 118.3886 A17 121.02728 A18 120.89874 A19 119.33841 A20 120.45844 A21 110.8205 A22 110.98965 A23 110.87393 A24 119.54401 A25 119.11372 A26 118.0555 A27 116.3454 A28 111.96277 A29 107.59765 A30 110.11898 A31 121.93188 A32 110.45784 A33 110.67632 A34 119.68565 A35 106.25022 A36 106.79815 A37 110.9137 A38 110.70257 D1 -103.67657 D2 -178.93767 D3 -0.03846 D4 0.2265 D5 -0.21155 D6 -179.02213 D7 179.5075 D8 -178.78258 D9 -175.62726 D10 81.31572 D11 68.97238 D12 -92.19072 D13 177.11814 D14 -0.37674 D15 -0.12109 D16 0.24288 D17 -179.66813 D18 -179.55856 D19 178.84471 D20 -77.19517 D21 42.37552 D22 162.9695 D23 -179.69358 D24 -1.51392 D25 -91.33042 D26 176.46313 D27 38.29566 D28 159.94427 D29 -81.39344 D30 -5.11092 D31 -158.78578 D32 -37.29257 D33 179.11038 D34 -8.82263 D35 178.60456 D36 -62.12617 D37 58.98409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4214 estimate D2E/DX2 ! ! R2 R(1,38) 1.0911 estimate D2E/DX2 ! ! R3 R(1,39) 1.0954 estimate D2E/DX2 ! ! R4 R(1,40) 1.0968 estimate D2E/DX2 ! ! R5 R(2,3) 1.3829 estimate D2E/DX2 ! ! R6 R(3,4) 1.3991 estimate D2E/DX2 ! ! R7 R(3,8) 1.3863 estimate D2E/DX2 ! ! R8 R(4,5) 1.396 estimate D2E/DX2 ! ! R9 R(4,36) 1.3583 estimate D2E/DX2 ! ! R10 R(5,6) 1.3973 estimate D2E/DX2 ! ! R11 R(5,12) 1.5099 estimate D2E/DX2 ! ! R12 R(6,7) 1.3922 estimate D2E/DX2 ! ! R13 R(6,11) 1.0866 estimate D2E/DX2 ! ! R14 R(7,8) 1.3943 estimate D2E/DX2 ! ! R15 R(7,10) 1.0848 estimate D2E/DX2 ! ! R16 R(8,9) 1.0862 estimate D2E/DX2 ! ! R17 R(12,13) 1.4695 estimate D2E/DX2 ! ! R18 R(12,34) 1.0925 estimate D2E/DX2 ! ! R19 R(12,35) 1.0905 estimate D2E/DX2 ! ! R20 R(13,14) 1.4292 estimate D2E/DX2 ! ! R21 R(13,28) 1.3769 estimate D2E/DX2 ! ! R22 R(14,15) 1.395 estimate D2E/DX2 ! ! R23 R(14,19) 1.3926 estimate D2E/DX2 ! ! R24 R(15,16) 1.3904 estimate D2E/DX2 ! ! R25 R(15,27) 1.0873 estimate D2E/DX2 ! ! R26 R(16,17) 1.4003 estimate D2E/DX2 ! ! R27 R(16,26) 1.0873 estimate D2E/DX2 ! ! R28 R(17,18) 1.3943 estimate D2E/DX2 ! ! R29 R(17,22) 1.5082 estimate D2E/DX2 ! ! R30 R(18,19) 1.3913 estimate D2E/DX2 ! ! R31 R(18,21) 1.0872 estimate D2E/DX2 ! ! R32 R(19,20) 1.0864 estimate D2E/DX2 ! ! R33 R(22,23) 1.1063 estimate D2E/DX2 ! ! R34 R(22,24) 1.1048 estimate D2E/DX2 ! ! R35 R(22,25) 1.1054 estimate D2E/DX2 ! ! R36 R(28,29) 1.5164 estimate D2E/DX2 ! ! R37 R(28,33) 1.2203 estimate D2E/DX2 ! ! R38 R(29,30) 1.0934 estimate D2E/DX2 ! ! R39 R(29,31) 1.0897 estimate D2E/DX2 ! ! R40 R(29,32) 1.0929 estimate D2E/DX2 ! ! R41 R(36,37) 0.9727 estimate D2E/DX2 ! ! A1 A(2,1,38) 106.7982 estimate D2E/DX2 ! ! A2 A(2,1,39) 110.9137 estimate D2E/DX2 ! ! A3 A(2,1,40) 110.7026 estimate D2E/DX2 ! ! A4 A(38,1,39) 109.515 estimate D2E/DX2 ! ! A5 A(38,1,40) 109.9038 estimate D2E/DX2 ! ! A6 A(39,1,40) 108.9831 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.9423 estimate D2E/DX2 ! ! A8 A(2,3,4) 116.3997 estimate D2E/DX2 ! ! A9 A(2,3,8) 122.7073 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.8801 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.0863 estimate D2E/DX2 ! ! A12 A(3,4,36) 119.6857 estimate D2E/DX2 ! ! A13 A(5,4,36) 120.2246 estimate D2E/DX2 ! ! A14 A(4,5,6) 118.642 estimate D2E/DX2 ! ! A15 A(4,5,12) 120.031 estimate D2E/DX2 ! ! A16 A(6,5,12) 121.1968 estimate D2E/DX2 ! ! A17 A(5,6,7) 121.1711 estimate D2E/DX2 ! ! A18 A(5,6,11) 118.1376 estimate D2E/DX2 ! ! A19 A(7,6,11) 120.6774 estimate D2E/DX2 ! ! A20 A(6,7,8) 119.8995 estimate D2E/DX2 ! ! A21 A(6,7,10) 120.1459 estimate D2E/DX2 ! ! A22 A(8,7,10) 119.9538 estimate D2E/DX2 ! ! A23 A(3,8,7) 119.3203 estimate D2E/DX2 ! ! A24 A(3,8,9) 119.0527 estimate D2E/DX2 ! ! A25 A(7,8,9) 121.6232 estimate D2E/DX2 ! ! A26 A(5,12,13) 111.4025 estimate D2E/DX2 ! ! A27 A(5,12,34) 110.4578 estimate D2E/DX2 ! ! A28 A(5,12,35) 110.6763 estimate D2E/DX2 ! ! A29 A(13,12,34) 107.8951 estimate D2E/DX2 ! ! A30 A(13,12,35) 106.7524 estimate D2E/DX2 ! ! A31 A(34,12,35) 109.543 estimate D2E/DX2 ! ! A32 A(12,13,14) 116.2158 estimate D2E/DX2 ! ! A33 A(12,13,28) 118.0555 estimate D2E/DX2 ! ! A34 A(14,13,28) 122.5219 estimate D2E/DX2 ! ! A35 A(13,14,15) 120.4357 estimate D2E/DX2 ! ! A36 A(13,14,19) 119.8811 estimate D2E/DX2 ! ! A37 A(15,14,19) 119.5835 estimate D2E/DX2 ! ! A38 A(14,15,16) 119.9896 estimate D2E/DX2 ! ! A39 A(14,15,27) 119.1137 estimate D2E/DX2 ! ! A40 A(16,15,27) 120.8822 estimate D2E/DX2 ! ! A41 A(15,16,17) 120.942 estimate D2E/DX2 ! ! A42 A(15,16,26) 119.544 estimate D2E/DX2 ! ! A43 A(17,16,26) 119.5105 estimate D2E/DX2 ! ! A44 A(16,17,18) 118.3886 estimate D2E/DX2 ! ! A45 A(16,17,22) 120.4584 estimate D2E/DX2 ! ! A46 A(18,17,22) 121.1447 estimate D2E/DX2 ! ! A47 A(17,18,19) 121.0273 estimate D2E/DX2 ! ! A48 A(17,18,21) 119.3384 estimate D2E/DX2 ! ! A49 A(19,18,21) 119.634 estimate D2E/DX2 ! ! A50 A(14,19,18) 120.0649 estimate D2E/DX2 ! ! A51 A(14,19,20) 119.036 estimate D2E/DX2 ! ! A52 A(18,19,20) 120.8987 estimate D2E/DX2 ! ! A53 A(17,22,23) 110.8205 estimate D2E/DX2 ! ! A54 A(17,22,24) 110.9896 estimate D2E/DX2 ! ! A55 A(17,22,25) 110.8739 estimate D2E/DX2 ! ! A56 A(23,22,24) 107.6586 estimate D2E/DX2 ! ! A57 A(23,22,25) 107.9298 estimate D2E/DX2 ! ! A58 A(24,22,25) 108.443 estimate D2E/DX2 ! ! A59 A(13,28,29) 116.3454 estimate D2E/DX2 ! ! A60 A(13,28,33) 121.9319 estimate D2E/DX2 ! ! A61 A(29,28,33) 121.7034 estimate D2E/DX2 ! ! A62 A(28,29,30) 111.9628 estimate D2E/DX2 ! ! A63 A(28,29,31) 107.5977 estimate D2E/DX2 ! ! A64 A(28,29,32) 110.119 estimate D2E/DX2 ! ! A65 A(30,29,31) 110.5352 estimate D2E/DX2 ! ! A66 A(30,29,32) 107.6182 estimate D2E/DX2 ! ! A67 A(31,29,32) 108.9843 estimate D2E/DX2 ! ! A68 A(4,36,37) 106.2502 estimate D2E/DX2 ! ! D1 D(38,1,2,3) 178.6046 estimate D2E/DX2 ! ! D2 D(39,1,2,3) -62.1262 estimate D2E/DX2 ! ! D3 D(40,1,2,3) 58.9841 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -103.6766 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 77.6227 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -178.9377 estimate D2E/DX2 ! ! D7 D(2,3,4,36) 0.3843 estimate D2E/DX2 ! ! D8 D(8,3,4,5) -0.2115 estimate D2E/DX2 ! ! D9 D(8,3,4,36) 179.1104 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 178.9165 estimate D2E/DX2 ! ! D11 D(2,3,8,9) -0.3782 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.2725 estimate D2E/DX2 ! ! D13 D(4,3,8,9) -179.0221 estimate D2E/DX2 ! ! D14 D(3,4,5,6) -0.0385 estimate D2E/DX2 ! ! D15 D(3,4,5,12) 175.865 estimate D2E/DX2 ! ! D16 D(36,4,5,6) -179.3567 estimate D2E/DX2 ! ! D17 D(36,4,5,12) -3.4532 estimate D2E/DX2 ! ! D18 D(3,4,36,37) -8.8226 estimate D2E/DX2 ! ! D19 D(5,4,36,37) 170.4983 estimate D2E/DX2 ! ! D20 D(4,5,6,7) 0.2265 estimate D2E/DX2 ! ! D21 D(4,5,6,11) 178.8767 estimate D2E/DX2 ! ! D22 D(12,5,6,7) -175.6273 estimate D2E/DX2 ! ! D23 D(12,5,6,11) 3.0229 estimate D2E/DX2 ! ! D24 D(4,5,12,13) -94.4811 estimate D2E/DX2 ! ! D25 D(4,5,12,34) 25.4174 estimate D2E/DX2 ! ! D26 D(4,5,12,35) 146.9106 estimate D2E/DX2 ! ! D27 D(6,5,12,13) 81.3157 estimate D2E/DX2 ! ! D28 D(6,5,12,34) -158.7858 estimate D2E/DX2 ! ! D29 D(6,5,12,35) -37.2926 estimate D2E/DX2 ! ! D30 D(5,6,7,8) -0.1666 estimate D2E/DX2 ! ! D31 D(5,6,7,10) 179.5075 estimate D2E/DX2 ! ! D32 D(11,6,7,8) -178.7826 estimate D2E/DX2 ! ! D33 D(11,6,7,10) 0.8915 estimate D2E/DX2 ! ! D34 D(6,7,8,3) -0.0844 estimate D2E/DX2 ! ! D35 D(6,7,8,9) 179.1914 estimate D2E/DX2 ! ! D36 D(10,7,8,3) -179.7591 estimate D2E/DX2 ! ! D37 D(10,7,8,9) -0.4833 estimate D2E/DX2 ! ! D38 D(5,12,13,14) 68.9724 estimate D2E/DX2 ! ! D39 D(5,12,13,28) -91.3304 estimate D2E/DX2 ! ! D40 D(34,12,13,14) -52.4303 estimate D2E/DX2 ! ! D41 D(34,12,13,28) 147.2669 estimate D2E/DX2 ! ! D42 D(35,12,13,14) -170.095 estimate D2E/DX2 ! ! D43 D(35,12,13,28) 29.6022 estimate D2E/DX2 ! ! D44 D(12,13,14,15) -92.1907 estimate D2E/DX2 ! ! D45 D(12,13,14,19) 84.1639 estimate D2E/DX2 ! ! D46 D(28,13,14,15) 67.153 estimate D2E/DX2 ! ! D47 D(28,13,14,19) -116.4924 estimate D2E/DX2 ! ! D48 D(12,13,28,29) 176.4631 estimate D2E/DX2 ! ! D49 D(12,13,28,33) -5.1109 estimate D2E/DX2 ! ! D50 D(14,13,28,29) 17.4783 estimate D2E/DX2 ! ! D51 D(14,13,28,33) -164.0957 estimate D2E/DX2 ! ! D52 D(13,14,15,16) 177.1181 estimate D2E/DX2 ! ! D53 D(13,14,15,27) -1.5139 estimate D2E/DX2 ! ! D54 D(19,14,15,16) 0.7527 estimate D2E/DX2 ! ! D55 D(19,14,15,27) -177.8793 estimate D2E/DX2 ! ! D56 D(13,14,19,18) -177.0191 estimate D2E/DX2 ! ! D57 D(13,14,19,20) 2.7868 estimate D2E/DX2 ! ! D58 D(15,14,19,18) -0.6333 estimate D2E/DX2 ! ! D59 D(15,14,19,20) 179.1726 estimate D2E/DX2 ! ! D60 D(14,15,16,17) -0.3767 estimate D2E/DX2 ! ! D61 D(14,15,16,26) -179.6936 estimate D2E/DX2 ! ! D62 D(27,15,16,17) 178.2307 estimate D2E/DX2 ! ! D63 D(27,15,16,26) -1.0861 estimate D2E/DX2 ! ! D64 D(15,16,17,18) -0.1211 estimate D2E/DX2 ! ! D65 D(15,16,17,22) 178.8447 estimate D2E/DX2 ! ! D66 D(26,16,17,18) 179.196 estimate D2E/DX2 ! ! D67 D(26,16,17,22) -1.8382 estimate D2E/DX2 ! ! D68 D(16,17,18,19) 0.2429 estimate D2E/DX2 ! ! D69 D(16,17,18,21) -179.5586 estimate D2E/DX2 ! ! D70 D(22,17,18,19) -178.7155 estimate D2E/DX2 ! ! D71 D(22,17,18,21) 1.483 estimate D2E/DX2 ! ! D72 D(16,17,22,23) -77.1952 estimate D2E/DX2 ! ! D73 D(16,17,22,24) 42.3755 estimate D2E/DX2 ! ! D74 D(16,17,22,25) 162.9695 estimate D2E/DX2 ! ! D75 D(18,17,22,23) 101.7418 estimate D2E/DX2 ! ! D76 D(18,17,22,24) -138.6875 estimate D2E/DX2 ! ! D77 D(18,17,22,25) -18.0936 estimate D2E/DX2 ! ! D78 D(17,18,19,14) 0.134 estimate D2E/DX2 ! ! D79 D(17,18,19,20) -179.6681 estimate D2E/DX2 ! ! D80 D(21,18,19,14) 179.9349 estimate D2E/DX2 ! ! D81 D(21,18,19,20) 0.1327 estimate D2E/DX2 ! ! D82 D(13,28,29,30) 38.2957 estimate D2E/DX2 ! ! D83 D(13,28,29,31) 159.9443 estimate D2E/DX2 ! ! D84 D(13,28,29,32) -81.3934 estimate D2E/DX2 ! ! D85 D(33,28,29,30) -140.1342 estimate D2E/DX2 ! ! D86 D(33,28,29,31) -18.4856 estimate D2E/DX2 ! ! D87 D(33,28,29,32) 100.1767 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 206 maximum allowed number of steps= 240. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.421404 3 6 0 1.273530 0.000000 1.960473 4 6 0 1.730898 -1.217646 2.475825 5 6 0 2.996848 -1.299654 3.058384 6 6 0 3.785558 -0.147468 3.111603 7 6 0 3.326813 1.063996 2.601611 8 6 0 2.060847 1.139414 2.022214 9 1 0 1.669902 2.072732 1.627357 10 1 0 3.949977 1.950159 2.658861 11 1 0 4.761996 -0.216199 3.583457 12 6 0 3.452500 -2.589581 3.697440 13 7 0 3.185153 -2.595869 5.142356 14 6 0 1.810879 -2.657607 5.529888 15 6 0 1.088488 -1.486809 5.760733 16 6 0 -0.263296 -1.555540 6.078804 17 6 0 -0.920899 -2.788852 6.164926 18 6 0 -0.187693 -3.949513 5.921237 19 6 0 1.165821 -3.889554 5.604849 20 1 0 1.733870 -4.794905 5.410121 21 1 0 -0.684494 -4.914925 5.976817 22 6 0 -2.381316 -2.852291 6.536164 23 1 0 -2.517162 -2.705896 7.624268 24 1 0 -2.956060 -2.064018 6.017619 25 1 0 -2.813525 -3.833765 6.268277 26 1 0 -0.820536 -0.638200 6.252384 27 1 0 1.591455 -0.527538 5.666114 28 6 0 4.172131 -2.136864 5.985547 29 6 0 3.825353 -2.082534 7.460768 30 1 0 3.217122 -2.937094 7.769633 31 1 0 4.761216 -2.057929 8.018512 32 1 0 3.256765 -1.175282 7.680134 33 8 0 5.276071 -1.818762 5.574136 34 1 0 2.928877 -3.440505 3.255447 35 1 0 4.528366 -2.720308 3.576264 36 8 0 0.932117 -2.314740 2.418766 37 1 0 0.060376 -2.001587 2.121889 38 1 0 -1.044209 -0.025437 -0.315322 39 1 0 0.478370 0.904482 -0.391000 40 1 0 0.528664 -0.879291 -0.387739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421404 0.000000 3 C 2.337805 1.382922 0.000000 4 C 3.257050 2.364418 1.399084 0.000000 5 C 4.474808 3.653752 2.421639 1.395969 0.000000 6 C 4.902476 4.148369 2.767153 2.402316 1.397293 7 C 4.355244 3.686822 2.399816 2.787231 2.429889 8 C 3.103982 2.430293 1.386342 2.422883 2.810480 9 H 3.119789 2.669683 2.136422 3.398560 3.896359 10 H 5.145384 4.575668 3.384411 3.872054 3.410184 11 H 5.963599 5.234292 3.853598 3.378949 2.136661 12 C 5.683023 4.879142 3.804064 2.517631 1.509942 13 N 6.582368 5.543394 4.529594 3.335378 2.461417 14 C 6.397016 5.217451 4.482448 3.377453 3.059231 15 C 6.048260 4.714359 4.084950 3.357940 3.313541 16 C 6.280198 4.917358 4.662852 4.131881 4.451625 17 C 6.828768 5.579135 5.501876 4.807305 5.216997 18 C 7.120037 5.990190 5.781131 4.797389 5.035770 19 C 6.921134 5.830007 5.331201 4.153215 4.067521 20 H 7.434167 6.473584 5.924787 4.626758 4.398019 21 H 7.768356 6.736231 6.642391 5.635684 5.927876 22 C 7.518489 6.321946 6.513863 6.005724 6.590167 23 H 8.472747 7.220353 7.332789 6.838667 7.295829 24 H 7.014998 5.841546 6.213697 5.935337 6.691670 25 H 7.867971 6.790129 7.068164 6.471363 7.105320 26 H 6.338208 4.941553 4.817978 4.594341 5.021114 27 H 5.908966 4.563835 3.756481 3.267053 3.061299 28 C 7.602607 6.542497 5.400861 4.372954 3.263510 29 C 8.639059 7.446086 6.411084 5.475804 4.547561 30 H 8.907502 7.699117 6.793410 5.761056 4.992555 31 H 9.549910 8.392025 7.286897 6.372619 5.318914 32 H 8.424504 7.152587 6.166768 5.423550 4.630723 33 O 7.887700 6.956292 5.690940 4.746485 3.434143 34 H 5.568962 4.876383 4.031651 2.642739 2.150976 35 H 6.379329 5.705225 4.539253 3.360772 2.152209 36 O 3.475240 2.687302 2.384243 1.358279 2.388017 37 H 2.917604 2.121480 2.346092 1.878956 3.161107 38 H 1.091076 2.026632 3.248353 4.112551 5.416240 39 H 1.095356 2.081281 2.641929 3.780336 4.806162 40 H 1.096804 2.079816 2.615736 3.124076 4.259624 6 7 8 9 10 6 C 0.000000 7 C 1.392187 0.000000 8 C 2.411941 1.394295 0.000000 9 H 3.407092 2.170731 1.086202 0.000000 10 H 2.152219 1.084848 2.152078 2.505547 0.000000 11 H 1.086647 2.159323 3.401672 4.315852 2.491458 12 C 2.533388 3.816447 4.318389 5.403709 4.683522 13 N 3.237146 4.457586 4.995167 6.037139 5.236323 14 C 4.006028 4.972243 5.175290 6.133982 5.835241 15 C 4.010724 4.636460 4.671086 5.485725 5.442653 16 C 5.213460 5.642848 5.396327 6.059456 6.460465 17 C 6.200840 6.751645 6.440818 7.137001 7.646970 18 C 6.175460 6.964692 6.793782 7.625975 7.910090 19 C 5.204085 6.182798 6.239139 7.184943 7.108630 20 H 5.575956 6.689688 6.841124 7.840781 7.614227 21 H 7.135787 7.951736 7.735037 8.560861 8.922809 22 C 7.554735 7.962459 7.486138 8.047647 8.842074 23 H 8.162964 8.578532 8.193142 8.736689 9.389249 24 H 7.587325 7.805644 7.169002 7.601752 8.665346 25 H 8.191536 8.668117 8.156044 8.747912 9.603468 26 H 5.596554 5.781533 5.418174 5.911202 6.509286 27 H 3.388815 3.864664 4.034484 4.804074 4.554687 28 C 3.516630 4.734036 5.558734 6.555584 5.274462 29 C 4.760389 5.810388 6.562949 7.479365 6.271878 30 H 5.459155 6.536759 7.140568 8.075878 7.109311 31 H 5.355326 6.414573 7.312358 8.213736 6.741567 32 H 4.712483 5.550736 6.228972 7.050095 5.955006 33 O 3.328501 4.576660 5.630686 6.612508 4.945920 34 H 3.405685 4.569069 4.821826 5.884853 5.518861 35 H 2.717937 4.088354 4.837476 5.911201 4.794729 36 O 3.649550 4.145342 3.655470 4.518912 5.230152 37 H 4.277180 4.505280 3.725279 4.408539 5.570784 38 H 5.923289 5.366674 4.057378 3.942424 6.139270 39 H 4.930752 4.134585 2.895346 2.618840 4.737842 40 H 4.836147 4.532352 3.497231 3.751996 5.384509 11 12 13 14 15 11 H 0.000000 12 C 2.713063 0.000000 13 N 3.252603 1.469454 0.000000 14 C 4.296296 2.461181 1.429204 0.000000 15 C 4.455293 3.325934 2.451206 1.394957 0.000000 16 C 5.768375 4.532911 3.721697 2.412066 1.390401 17 C 6.751134 5.025416 4.235865 2.807687 2.428235 18 C 6.625878 4.477241 3.716867 2.411734 2.778365 19 C 5.523770 3.249160 2.442381 1.392628 2.409038 20 H 5.785395 3.278783 2.648336 2.142036 3.388650 21 H 7.580926 5.264741 4.587866 3.394424 3.865506 22 C 8.166662 6.493133 5.744044 4.315668 3.808593 23 H 8.689815 7.146354 6.220000 4.808398 4.237883 24 H 8.301082 6.835868 6.226031 4.828451 4.093596 25 H 8.813827 6.886237 6.227698 4.828423 4.581649 26 H 6.202090 5.347379 4.594582 3.394753 2.146213 27 H 3.806143 3.404583 2.663117 2.145669 1.087257 28 C 3.131602 2.440954 1.376874 2.460551 3.159425 29 C 4.403867 3.815594 2.459351 2.849055 3.276498 30 H 5.226277 4.093766 2.649536 2.659340 3.266510 31 H 4.802258 4.546103 3.323496 3.906066 4.348870 32 H 4.468592 4.230887 2.909212 2.985202 2.912486 33 O 2.606777 2.727922 2.272062 3.565554 4.204862 34 H 3.723448 1.092525 2.083149 2.652533 3.671569 35 H 2.514994 1.090532 2.066966 3.347434 4.257485 36 O 4.519773 2.839521 3.545864 3.250978 3.446544 37 H 5.237272 3.786106 4.386414 3.887040 3.816175 38 H 6.996347 6.549617 7.367555 7.017572 6.603215 39 H 5.949931 6.145671 7.084995 7.037114 6.628298 40 H 5.842190 5.306845 6.370677 6.310689 6.203723 16 17 18 19 20 16 C 0.000000 17 C 1.400327 0.000000 18 C 2.400343 1.394313 0.000000 19 C 2.777522 2.424795 1.391292 0.000000 20 H 3.863845 3.412004 2.160631 1.086397 0.000000 21 H 3.387222 2.147431 1.087162 2.147885 2.486771 22 C 2.525223 1.508198 2.528639 3.811226 4.687907 23 H 2.965078 2.164397 3.142185 4.363881 5.228544 24 H 2.741034 2.165402 3.350857 4.526905 5.460975 25 H 3.424890 2.164384 2.651194 4.034655 4.726417 26 H 1.087272 2.154768 3.387469 3.864741 4.951020 27 H 2.160371 3.416764 3.865277 3.389405 4.277410 28 C 4.474332 5.137724 4.722064 3.500679 3.652591 29 C 4.347942 4.970412 4.686183 3.712529 3.992044 30 H 4.108638 4.440751 4.004288 3.130704 3.349447 31 H 5.409305 6.021333 5.698100 4.701860 4.843507 32 H 3.885832 4.727826 4.759661 4.005762 4.535840 33 O 5.568534 6.300201 5.874801 4.602529 4.629419 34 H 4.659872 4.869342 4.132618 2.971481 2.811594 35 H 5.529866 6.033271 5.408424 4.097439 3.933980 36 O 3.924446 4.206205 4.024147 3.561710 3.967649 37 H 3.995109 4.234246 4.276797 4.113081 4.627708 38 H 6.620868 7.045941 7.417995 7.407027 7.952751 39 H 6.961332 7.653681 7.990571 7.707501 8.228748 40 H 6.549862 6.977469 7.052843 6.736376 7.099277 21 22 23 24 25 21 H 0.000000 22 C 2.728833 0.000000 23 H 3.309467 1.106279 0.000000 24 H 3.645456 1.104805 1.784925 0.000000 25 H 2.405541 1.105377 1.788471 1.793084 0.000000 26 H 4.287753 2.723741 3.005990 2.578475 3.766151 27 H 4.952337 4.684482 5.045825 4.812922 5.540540 28 C 5.595043 6.615337 6.910560 7.128635 7.194358 29 C 5.528406 6.322196 6.375172 6.933296 6.968755 30 H 4.727432 5.733336 5.740784 6.476109 6.279075 31 H 6.479714 7.337856 7.317792 7.972450 7.974560 32 H 5.693834 5.992411 5.973621 6.492535 6.775640 33 O 6.728797 7.786479 8.107067 8.247715 8.365621 34 H 4.757753 6.269550 7.020369 6.645058 6.496690 35 H 6.144339 7.518121 8.125639 7.899846 7.898739 36 O 4.694051 5.312322 6.256818 5.304010 5.581756 37 H 4.889053 5.115798 6.116856 4.927423 5.367375 38 H 7.976685 7.531390 8.508322 6.922220 7.808816 39 H 8.704415 8.383123 9.287225 7.853515 8.810988 40 H 7.633195 7.765381 8.763891 7.387522 8.012595 26 27 28 29 30 26 H 0.000000 27 H 2.484685 0.000000 28 C 5.219570 3.058080 0.000000 29 C 5.013041 3.260229 1.516405 0.000000 30 H 4.887703 3.587972 2.176091 1.093442 0.000000 31 H 6.024184 4.233586 2.118064 1.089735 1.794185 32 H 4.353311 2.692416 2.152709 1.092941 1.764530 33 O 6.246788 3.905395 1.220300 2.394481 3.210941 34 H 5.558115 4.010660 3.270873 4.509155 4.551305 35 H 6.333052 4.219142 2.504387 3.998794 4.398943 36 O 4.536431 3.764849 4.821956 5.817777 5.851526 37 H 4.437997 4.132621 5.643818 6.533394 6.537372 38 H 6.600021 6.555639 8.448034 9.402758 9.591829 39 H 6.942735 6.322837 7.972077 9.042943 9.426261 40 H 6.780095 6.156492 7.448162 8.597384 8.832048 31 32 33 34 35 31 H 0.000000 32 H 1.776777 0.000000 33 O 2.509432 2.987790 0.000000 34 H 5.287321 4.981626 3.676368 0.000000 35 H 4.497391 4.565722 2.315888 1.783248 0.000000 36 O 6.788601 5.863817 5.391873 2.440171 3.799644 37 H 7.541301 6.464810 6.257388 3.403489 4.753388 38 H 10.357932 9.151384 8.823132 6.340228 7.311659 39 H 9.891336 8.785676 8.125075 6.179035 6.729097 40 H 9.485185 8.521779 7.678830 5.059017 5.924549 36 37 38 39 40 36 O 0.000000 37 H 0.972693 0.000000 38 H 4.077010 3.326451 0.000000 39 H 4.296982 3.864527 1.785699 0.000000 40 H 3.178011 2.788741 1.791155 1.784484 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.298916 2.047957 0.501315 2 8 0 -3.084757 1.860466 -0.213567 3 6 0 -2.699396 0.534139 -0.283048 4 6 0 -1.657129 0.143932 0.564803 5 6 0 -1.191808 -1.172003 0.541931 6 6 0 -1.788077 -2.078045 -0.338965 7 6 0 -2.822492 -1.686534 -1.184478 8 6 0 -3.281706 -0.370306 -1.157599 9 1 0 -4.078083 -0.031440 -1.813944 10 1 0 -3.268128 -2.401855 -1.867574 11 1 0 -1.407103 -3.095428 -0.363279 12 6 0 -0.006431 -1.569204 1.388713 13 7 0 1.246826 -1.495630 0.625019 14 6 0 1.690799 -0.185712 0.264982 15 6 0 1.325763 0.372226 -0.960317 16 6 0 1.712690 1.669878 -1.275916 17 6 0 2.462161 2.436883 -0.375410 18 6 0 2.810351 1.868908 0.849449 19 6 0 2.429292 0.570257 1.171929 20 1 0 2.697154 0.131650 2.129077 21 1 0 3.385854 2.453167 1.563142 22 6 0 2.898176 3.834034 -0.739445 23 1 0 3.760014 3.808943 -1.432596 24 1 0 2.081915 4.385686 -1.239440 25 1 0 3.201862 4.398992 0.160808 26 1 0 1.419932 2.099354 -2.230905 27 1 0 0.719722 -0.212312 -1.648182 28 6 0 1.671748 -2.628103 -0.032802 29 6 0 2.924262 -2.486638 -0.875820 30 1 0 3.665426 -1.837664 -0.401347 31 1 0 3.332778 -3.485213 -1.029063 32 1 0 2.676495 -2.050950 -1.847061 33 8 0 1.090884 -3.695491 0.078612 34 1 0 0.086485 -0.904965 2.251130 35 1 0 -0.105859 -2.599817 1.731077 36 8 0 -1.092006 1.054590 1.399225 37 1 0 -1.455957 1.919893 1.144429 38 1 0 -4.493537 3.121432 0.516186 39 1 0 -5.128370 1.532542 0.005171 40 1 0 -4.207063 1.670877 1.527157 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3758659 0.2805080 0.1870904 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1702.3945781872 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.42D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -939.282826204 A.U. after 16 cycles NFock= 16 Conv=0.83D-08 -V/T= 2.0085 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.66929 -19.66263 -19.59629 -14.77903 -10.64250 Alpha occ. eigenvalues -- -10.60574 -10.60289 -10.59858 -10.58446 -10.57329 Alpha occ. eigenvalues -- -10.56159 -10.55272 -10.55262 -10.55124 -10.55123 Alpha occ. eigenvalues -- -10.55114 -10.54909 -10.54888 -10.54359 -10.54257 Alpha occ. eigenvalues -- -10.53787 -1.19653 -1.16602 -1.14820 -1.04455 Alpha occ. eigenvalues -- -0.95846 -0.95012 -0.87470 -0.85936 -0.84399 Alpha occ. eigenvalues -- -0.83842 -0.82456 -0.78489 -0.77949 -0.75805 Alpha occ. eigenvalues -- -0.69753 -0.69142 -0.67842 -0.67449 -0.62801 Alpha occ. eigenvalues -- -0.62284 -0.58646 -0.57184 -0.56266 -0.54902 Alpha occ. eigenvalues -- -0.54585 -0.54329 -0.53461 -0.52491 -0.51319 Alpha occ. eigenvalues -- -0.50753 -0.50369 -0.48938 -0.48875 -0.48700 Alpha occ. eigenvalues -- -0.48006 -0.46517 -0.45921 -0.45460 -0.45155 Alpha occ. eigenvalues -- -0.44552 -0.43433 -0.42484 -0.41971 -0.41157 Alpha occ. eigenvalues -- -0.40898 -0.40404 -0.40069 -0.39303 -0.35775 Alpha occ. eigenvalues -- -0.32551 -0.30628 -0.29884 -0.29487 -0.27916 Alpha occ. eigenvalues -- -0.26658 Alpha virt. eigenvalues -- 0.02618 0.02891 0.03496 0.05321 0.08291 Alpha virt. eigenvalues -- 0.11606 0.13447 0.14673 0.15570 0.16746 Alpha virt. eigenvalues -- 0.17322 0.18021 0.18203 0.18718 0.19532 Alpha virt. eigenvalues -- 0.19970 0.20470 0.21048 0.21331 0.21732 Alpha virt. eigenvalues -- 0.22142 0.22834 0.23609 0.23847 0.24522 Alpha virt. eigenvalues -- 0.24607 0.25562 0.26834 0.27295 0.28629 Alpha virt. eigenvalues -- 0.29236 0.30198 0.32258 0.33304 0.34375 Alpha virt. eigenvalues -- 0.36644 0.36938 0.38660 0.38886 0.40201 Alpha virt. eigenvalues -- 0.41492 0.41884 0.43256 0.45985 0.50059 Alpha virt. eigenvalues -- 0.52372 0.53365 0.53795 0.54236 0.54839 Alpha virt. eigenvalues -- 0.56641 0.57303 0.57547 0.58589 0.59093 Alpha virt. eigenvalues -- 0.59491 0.60302 0.61479 0.62043 0.63095 Alpha virt. eigenvalues -- 0.63845 0.64219 0.64623 0.64918 0.65593 Alpha virt. eigenvalues -- 0.66085 0.66758 0.66973 0.67968 0.69036 Alpha virt. eigenvalues -- 0.69463 0.70383 0.71266 0.71618 0.72967 Alpha virt. eigenvalues -- 0.74157 0.74475 0.76049 0.76877 0.77770 Alpha virt. eigenvalues -- 0.78922 0.79868 0.81203 0.82055 0.82761 Alpha virt. eigenvalues -- 0.85119 0.85275 0.87272 0.88368 0.89306 Alpha virt. eigenvalues -- 0.89690 0.90183 0.90319 0.91055 0.91977 Alpha virt. eigenvalues -- 0.92453 0.93250 0.93813 0.94245 0.94748 Alpha virt. eigenvalues -- 0.95221 0.96352 0.96705 0.96870 0.97492 Alpha virt. eigenvalues -- 0.98693 0.98907 1.00082 1.01126 1.01803 Alpha virt. eigenvalues -- 1.02181 1.02888 1.04831 1.05388 1.06901 Alpha virt. eigenvalues -- 1.07532 1.07972 1.08668 1.09288 1.11127 Alpha virt. eigenvalues -- 1.12358 1.14264 1.14795 1.15883 1.16412 Alpha virt. eigenvalues -- 1.18610 1.20895 1.22249 1.22861 1.23946 Alpha virt. eigenvalues -- 1.24939 1.25584 1.27792 1.28490 1.30254 Alpha virt. eigenvalues -- 1.32425 1.34185 1.37431 1.38076 1.40438 Alpha virt. eigenvalues -- 1.41738 1.42519 1.44360 1.45244 1.46179 Alpha virt. eigenvalues -- 1.47313 1.47841 1.48997 1.50782 1.51714 Alpha virt. eigenvalues -- 1.52380 1.53369 1.54012 1.55312 1.56551 Alpha virt. eigenvalues -- 1.57795 1.58868 1.60736 1.61750 1.70321 Alpha virt. eigenvalues -- 1.71730 1.74599 1.79453 1.80833 1.81282 Alpha virt. eigenvalues -- 1.82218 1.82981 1.83854 1.85053 1.85443 Alpha virt. eigenvalues -- 1.87209 1.88229 1.88397 1.89210 1.91141 Alpha virt. eigenvalues -- 1.93169 1.94473 1.95391 1.96032 1.97087 Alpha virt. eigenvalues -- 1.97339 1.98361 1.99625 1.99870 2.00648 Alpha virt. eigenvalues -- 2.02985 2.03303 2.04568 2.05832 2.09464 Alpha virt. eigenvalues -- 2.09745 2.10596 2.12125 2.13079 2.13959 Alpha virt. eigenvalues -- 2.16050 2.16248 2.18105 2.18634 2.19312 Alpha virt. eigenvalues -- 2.21290 2.22752 2.23663 2.26031 2.26406 Alpha virt. eigenvalues -- 2.28333 2.29493 2.31348 2.32061 2.32724 Alpha virt. eigenvalues -- 2.33589 2.34413 2.35501 2.37352 2.38180 Alpha virt. eigenvalues -- 2.39347 2.39777 2.42299 2.42768 2.44234 Alpha virt. eigenvalues -- 2.46420 2.47450 2.50465 2.51524 2.53562 Alpha virt. eigenvalues -- 2.55022 2.58606 2.60743 2.63318 2.65052 Alpha virt. eigenvalues -- 2.65899 2.66520 2.66839 2.69628 2.73586 Alpha virt. eigenvalues -- 2.75106 2.76397 2.77592 2.79972 2.82376 Alpha virt. eigenvalues -- 2.83533 2.84450 2.86992 2.87817 2.89180 Alpha virt. eigenvalues -- 2.90840 2.94253 2.99204 3.00460 3.07556 Alpha virt. eigenvalues -- 3.11238 3.13595 3.22369 3.23719 3.43709 Alpha virt. eigenvalues -- 3.45115 3.97644 4.08552 4.11159 4.13534 Alpha virt. eigenvalues -- 4.13907 4.17554 4.20404 4.22239 4.24187 Alpha virt. eigenvalues -- 4.25116 4.27769 4.31237 4.36104 4.41742 Alpha virt. eigenvalues -- 4.46874 4.48576 4.51269 4.61030 4.62140 Alpha virt. eigenvalues -- 4.78072 5.01692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925879 0.227368 -0.047539 -0.004720 -0.000276 0.000028 2 O 0.227368 8.346598 0.203268 -0.059113 0.005096 0.000145 3 C -0.047539 0.203268 4.819533 0.452651 -0.051886 -0.050214 4 C -0.004720 -0.059113 0.452651 4.701157 0.514884 -0.036866 5 C -0.000276 0.005096 -0.051886 0.514884 4.910714 0.561797 6 C 0.000028 0.000145 -0.050214 -0.036866 0.561797 4.966889 7 C 0.000026 0.004121 -0.012260 -0.044556 -0.032593 0.528231 8 C -0.004311 -0.058927 0.527726 -0.043792 -0.036438 -0.039639 9 H 0.000466 -0.002605 -0.034204 0.004824 0.000366 0.003967 10 H -0.000002 -0.000053 0.002765 0.000868 0.003180 -0.033026 11 H 0.000000 0.000001 0.000409 0.004732 -0.034757 0.359603 12 C 0.000002 -0.000070 0.007880 -0.037078 0.317699 -0.055445 13 N 0.000000 0.000000 -0.000128 -0.003329 -0.071122 -0.005971 14 C 0.000000 0.000000 0.000069 0.002292 -0.007565 -0.001087 15 C 0.000001 -0.000020 0.000172 0.001699 0.004479 -0.000037 16 C 0.000000 0.000002 -0.000083 -0.000103 0.000105 0.000014 17 C 0.000000 0.000000 -0.000005 -0.000076 -0.000003 0.000001 18 C 0.000000 0.000000 0.000000 -0.000033 0.000069 0.000000 19 C 0.000000 0.000000 0.000013 0.000426 -0.000884 -0.000040 20 H 0.000000 0.000000 0.000000 -0.000019 0.000173 0.000001 21 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000009 0.000009 -0.000004 -0.000001 27 H 0.000000 -0.000002 -0.000133 -0.000563 0.001235 0.001378 28 C 0.000000 0.000000 -0.000014 -0.000340 -0.004826 0.005593 29 C 0.000000 0.000000 -0.000001 -0.000010 -0.000368 -0.000004 30 H 0.000000 0.000000 0.000000 0.000001 -0.000001 -0.000002 31 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000002 32 H 0.000000 0.000000 0.000000 0.000001 0.000073 0.000008 33 O 0.000000 0.000000 -0.000001 -0.000064 -0.004974 -0.001266 34 H 0.000000 0.000002 0.000345 -0.007559 -0.041387 0.004139 35 H 0.000000 0.000000 -0.000105 0.003037 -0.032787 -0.004142 36 O 0.001209 -0.015325 -0.077266 0.298092 -0.070659 0.004138 37 H -0.001957 0.030714 -0.017727 -0.032650 0.007269 -0.000083 38 H 0.384439 -0.031575 0.004788 -0.000057 0.000006 0.000000 39 H 0.378968 -0.037791 -0.003739 -0.000009 0.000043 0.000000 40 H 0.374576 -0.040927 0.001049 0.003365 -0.000413 -0.000015 7 8 9 10 11 12 1 C 0.000026 -0.004311 0.000466 -0.000002 0.000000 0.000002 2 O 0.004121 -0.058927 -0.002605 -0.000053 0.000001 -0.000070 3 C -0.012260 0.527726 -0.034204 0.002765 0.000409 0.007880 4 C -0.044556 -0.043792 0.004824 0.000868 0.004732 -0.037078 5 C -0.032593 -0.036438 0.000366 0.003180 -0.034757 0.317699 6 C 0.528231 -0.039639 0.003967 -0.033026 0.359603 -0.055445 7 C 4.929533 0.506766 -0.034557 0.365616 -0.035236 0.005784 8 C 0.506766 5.003369 0.357116 -0.034373 0.003993 0.000059 9 H -0.034557 0.357116 0.542047 -0.004331 -0.000133 0.000009 10 H 0.365616 -0.034373 -0.004331 0.538797 -0.003926 -0.000159 11 H -0.035236 0.003993 -0.000133 -0.003926 0.501683 -0.005917 12 C 0.005784 0.000059 0.000009 -0.000159 -0.005917 5.070593 13 N -0.000188 0.000028 0.000000 0.000004 -0.002013 0.261824 14 C 0.000064 -0.000002 0.000000 0.000000 -0.000005 -0.048453 15 C -0.000179 -0.000098 0.000000 0.000000 0.000014 -0.002193 16 C 0.000000 -0.000014 0.000000 0.000000 0.000000 -0.000071 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000022 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000036 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.003606 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000317 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000001 27 H 0.000539 0.000133 0.000000 0.000003 -0.000006 -0.000330 28 C 0.000011 -0.000001 0.000000 0.000004 0.001502 -0.028093 29 C 0.000003 0.000000 0.000000 0.000000 0.000246 0.006523 30 H 0.000000 0.000000 0.000000 0.000000 -0.000002 -0.000024 31 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000109 32 H -0.000001 0.000000 0.000000 0.000000 -0.000024 -0.000163 33 O 0.000204 0.000001 0.000000 -0.000004 0.010350 0.001686 34 H -0.000119 -0.000036 0.000000 0.000002 0.000022 0.381878 35 H 0.000127 -0.000007 0.000000 -0.000002 0.002688 0.374951 36 O -0.000192 0.005201 -0.000043 0.000002 -0.000047 -0.004829 37 H -0.000107 0.001183 -0.000022 0.000000 0.000004 -0.000161 38 H 0.000005 -0.000065 -0.000091 0.000000 0.000000 0.000000 39 H -0.000458 0.004499 0.000728 0.000009 0.000000 0.000000 40 H 0.000039 0.000559 0.000242 -0.000001 0.000000 0.000006 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 -0.000020 0.000002 0.000000 0.000000 3 C -0.000128 0.000069 0.000172 -0.000083 -0.000005 0.000000 4 C -0.003329 0.002292 0.001699 -0.000103 -0.000076 -0.000033 5 C -0.071122 -0.007565 0.004479 0.000105 -0.000003 0.000069 6 C -0.005971 -0.001087 -0.000037 0.000014 0.000001 0.000000 7 C -0.000188 0.000064 -0.000179 0.000000 0.000000 0.000000 8 C 0.000028 -0.000002 -0.000098 -0.000014 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.002013 -0.000005 0.000014 0.000000 0.000000 0.000000 12 C 0.261824 -0.048453 -0.002193 -0.000071 0.000022 -0.000036 13 N 7.296919 0.241077 -0.076398 0.006413 0.000471 0.005254 14 C 0.241077 4.646409 0.562746 -0.025812 -0.027767 -0.024151 15 C -0.076398 0.562746 4.964258 0.501738 -0.035853 -0.047725 16 C 0.006413 -0.025812 0.501738 4.972973 0.562245 -0.027688 17 C 0.000471 -0.027767 -0.035853 0.562245 4.662357 0.578174 18 C 0.005254 -0.024151 -0.047725 -0.027688 0.578174 4.952169 19 C -0.068670 0.579459 -0.062348 -0.047141 -0.039002 0.504395 20 H -0.002872 -0.036701 0.005693 0.000293 0.003454 -0.034340 21 H -0.000125 0.003029 0.000498 0.005275 -0.040564 0.361027 22 C 0.000001 0.000459 0.005920 -0.064472 0.345222 -0.056755 23 H 0.000000 0.000042 -0.000146 -0.002806 -0.028463 -0.001043 24 H 0.000000 0.000015 0.000137 -0.003006 -0.031719 0.002153 25 H 0.000000 -0.000004 -0.000139 0.003449 -0.034002 -0.002548 26 H -0.000131 0.003003 -0.031903 0.362857 -0.044172 0.004831 27 H -0.005036 -0.037671 0.358510 -0.032217 0.003263 0.000367 28 C 0.254480 -0.034348 -0.002194 0.000010 0.000019 0.000040 29 C -0.128815 0.000921 -0.000770 0.000058 0.000005 -0.000169 30 H 0.001510 0.003860 -0.000500 -0.000234 0.000009 0.000123 31 H 0.004433 0.000550 0.000156 0.000004 -0.000001 -0.000002 32 H 0.000029 -0.000395 0.001847 0.000088 0.000001 -0.000005 33 O -0.105765 0.001572 -0.000013 -0.000002 0.000000 0.000001 34 H -0.042185 -0.002755 0.000078 0.000031 -0.000004 -0.000206 35 H -0.038021 0.004977 -0.000159 0.000004 0.000000 -0.000001 36 O -0.000752 0.000392 -0.000669 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-0.000057 0.000000 0.000000 0.000000 0.000000 30 H 0.001001 0.000145 0.000001 0.000000 0.000000 0.000000 31 H 0.000039 -0.000002 0.000000 0.000000 0.000000 0.000000 32 H -0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 33 O -0.000076 -0.000015 0.000000 0.000000 0.000000 0.000000 34 H 0.002448 0.000376 0.000004 0.000000 0.000000 0.000000 35 H 0.000034 -0.000075 0.000000 0.000000 0.000000 0.000000 36 O 0.001096 0.000030 -0.000003 -0.000001 0.000000 0.000000 37 H -0.000047 0.000000 0.000001 -0.000001 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 3 C 0.000000 0.000009 -0.000133 -0.000014 -0.000001 0.000000 4 C 0.000000 0.000009 -0.000563 -0.000340 -0.000010 0.000001 5 C 0.000000 -0.000004 0.001235 -0.004826 -0.000368 -0.000001 6 C 0.000000 -0.000001 0.001378 0.005593 -0.000004 -0.000002 7 C 0.000000 -0.000001 0.000539 0.000011 0.000003 0.000000 8 C 0.000000 0.000000 0.000133 -0.000001 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000003 0.000004 0.000000 0.000000 11 H 0.000000 0.000000 -0.000006 0.001502 0.000246 -0.000002 12 C 0.000000 0.000001 -0.000330 -0.028093 0.006523 -0.000024 13 N 0.000000 -0.000131 -0.005036 0.254480 -0.128815 0.001510 14 C -0.000004 0.003003 -0.037671 -0.034348 0.000921 0.003860 15 C -0.000139 -0.031903 0.358510 -0.002194 -0.000770 -0.000500 16 C 0.003449 0.362857 -0.032217 0.000010 0.000058 -0.000234 17 C -0.034002 -0.044172 0.003263 0.000019 0.000005 0.000009 18 C -0.002548 0.004831 0.000367 0.000040 -0.000169 0.000123 19 C 0.000246 0.000618 0.005337 0.000128 -0.000832 0.001001 20 H -0.000005 0.000018 -0.000148 0.000325 -0.000057 0.000145 21 H 0.005114 -0.000164 0.000017 0.000000 0.000000 0.000001 22 C 0.374676 -0.006283 -0.000149 0.000000 0.000000 0.000000 23 H -0.025635 0.000714 0.000001 0.000000 0.000000 0.000000 24 H -0.024411 0.003067 -0.000003 0.000000 0.000000 0.000000 25 H 0.533415 0.000029 0.000002 0.000000 0.000000 0.000000 26 H 0.000029 0.550235 -0.004315 -0.000004 -0.000002 -0.000001 27 H 0.000002 -0.004315 0.533659 0.002233 -0.000848 0.000044 28 C 0.000000 -0.000004 0.002233 4.340103 0.371911 -0.023302 29 C 0.000000 -0.000002 -0.000848 0.371911 5.304941 0.358453 30 H 0.000000 -0.000001 0.000044 -0.023302 0.358453 0.519024 31 H 0.000000 0.000000 0.000012 -0.025029 0.365526 -0.020903 32 H 0.000000 0.000007 0.000899 -0.021502 0.365560 -0.025394 33 O 0.000000 0.000000 -0.000143 0.583064 -0.081253 0.002278 34 H 0.000000 0.000000 0.000038 0.004684 -0.000097 -0.000013 35 H 0.000000 0.000000 -0.000010 -0.003611 0.000683 -0.000048 36 O 0.000000 -0.000005 0.000022 -0.000026 0.000000 0.000000 37 H 0.000000 0.000002 -0.000001 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.001209 2 O 0.000000 0.000000 0.000000 0.000002 0.000000 -0.015325 3 C 0.000000 0.000000 -0.000001 0.000345 -0.000105 -0.077266 4 C 0.000000 0.000001 -0.000064 -0.007559 0.003037 0.298092 5 C 0.000001 0.000073 -0.004974 -0.041387 -0.032787 -0.070659 6 C 0.000002 0.000008 -0.001266 0.004139 -0.004142 0.004138 7 C 0.000000 -0.000001 0.000204 -0.000119 0.000127 -0.000192 8 C 0.000000 0.000000 0.000001 -0.000036 -0.000007 0.005201 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000043 10 H 0.000000 0.000000 -0.000004 0.000002 -0.000002 0.000002 11 H -0.000001 -0.000024 0.010350 0.000022 0.002688 -0.000047 12 C -0.000109 -0.000163 0.001686 0.381878 0.374951 -0.004829 13 N 0.004433 0.000029 -0.105765 -0.042185 -0.038021 -0.000752 14 C 0.000550 -0.000395 0.001572 -0.002755 0.004977 0.000392 15 C 0.000156 0.001847 -0.000013 0.000078 -0.000159 -0.000669 16 C 0.000004 0.000088 -0.000002 0.000031 0.000004 -0.000284 17 C -0.000001 0.000001 0.000000 -0.000004 0.000000 0.000179 18 C -0.000002 -0.000005 0.000001 -0.000206 -0.000001 -0.000309 19 C 0.000039 -0.000013 -0.000076 0.002448 0.000034 0.001096 20 H -0.000002 0.000000 -0.000015 0.000376 -0.000075 0.000030 21 H 0.000000 0.000000 0.000000 0.000004 0.000000 -0.000003 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000007 0.000000 0.000000 0.000000 -0.000005 27 H 0.000012 0.000899 -0.000143 0.000038 -0.000010 0.000022 28 C -0.025029 -0.021502 0.583064 0.004684 -0.003611 -0.000026 29 C 0.365526 0.365560 -0.081253 -0.000097 0.000683 0.000000 30 H -0.020903 -0.025394 0.002278 -0.000013 -0.000048 0.000000 31 H 0.492187 -0.019230 0.003271 0.000004 -0.000017 0.000000 32 H -0.019230 0.507777 0.000367 -0.000003 -0.000011 0.000000 33 O 0.003271 0.000367 8.101909 0.000598 0.012210 0.000000 34 H 0.000004 -0.000003 0.000598 0.523346 -0.022034 0.004908 35 H -0.000017 -0.000011 0.012210 -0.022034 0.489282 0.000178 36 O 0.000000 0.000000 0.000000 0.004908 0.000178 8.286324 37 H 0.000000 0.000000 0.000000 -0.000167 0.000001 0.246470 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000031 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000008 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.001179 37 38 39 40 1 C -0.001957 0.384439 0.378968 0.374576 2 O 0.030714 -0.031575 -0.037791 -0.040927 3 C -0.017727 0.004788 -0.003739 0.001049 4 C -0.032650 -0.000057 -0.000009 0.003365 5 C 0.007269 0.000006 0.000043 -0.000413 6 C -0.000083 0.000000 0.000000 -0.000015 7 C -0.000107 0.000005 -0.000458 0.000039 8 C 0.001183 -0.000065 0.004499 0.000559 9 H -0.000022 -0.000091 0.000728 0.000242 10 H 0.000000 0.000000 0.000009 -0.000001 11 H 0.000004 0.000000 0.000000 0.000000 12 C -0.000161 0.000000 0.000000 0.000006 13 N 0.000006 0.000000 0.000000 0.000000 14 C 0.000020 0.000000 0.000000 0.000000 15 C 0.000091 0.000000 0.000000 0.000000 16 C 0.000198 0.000000 0.000000 0.000000 17 C 0.000058 0.000000 0.000000 0.000000 18 C 0.000050 0.000000 0.000000 0.000000 19 C -0.000047 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000001 0.000000 0.000000 0.000000 22 C -0.000001 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 26 H 0.000002 0.000000 0.000000 0.000000 27 H -0.000001 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 33 O 0.000000 0.000000 0.000000 0.000000 34 H -0.000167 0.000000 0.000000 0.000000 35 H 0.000001 0.000000 0.000000 0.000000 36 O 0.246470 -0.000031 -0.000008 0.001179 37 H 0.323509 -0.000151 0.000338 -0.001048 38 H -0.000151 0.520323 -0.028838 -0.029612 39 H 0.000338 -0.028838 0.561298 -0.040721 40 H -0.001048 -0.029612 -0.040721 0.567477 Mulliken charges: 1 1 C -0.234158 2 O -0.570909 3 C 0.274626 4 C 0.282901 5 C 0.063754 6 C -0.208097 7 C -0.180622 8 C -0.192931 9 H 0.166221 10 H 0.164628 11 H 0.196820 12 C -0.242496 13 N -0.520924 14 C 0.195760 15 C -0.146694 16 C -0.211823 17 C 0.126149 18 C -0.213643 19 C -0.144908 20 H 0.169883 21 H 0.158928 22 C -0.545182 23 H 0.183304 24 H 0.174780 25 H 0.169812 26 H 0.161586 27 H 0.173886 28 C 0.579182 29 C -0.561604 30 H 0.183974 31 H 0.199109 32 H 0.190083 33 O -0.523932 34 H 0.193662 35 H 0.212859 36 O -0.678976 37 H 0.444210 38 H 0.180859 39 H 0.165681 40 H 0.164244 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.276626 2 O -0.570909 3 C 0.274626 4 C 0.282901 5 C 0.063754 6 C -0.011277 7 C -0.015994 8 C -0.026710 12 C 0.164024 13 N -0.520924 14 C 0.195760 15 C 0.027191 16 C -0.050237 17 C 0.126149 18 C -0.054715 19 C 0.024975 22 C -0.017287 28 C 0.579182 29 C 0.011562 33 O -0.523932 36 O -0.234766 Electronic spatial extent (au): = 6092.8359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9041 Y= 4.3190 Z= -0.3042 Tot= 4.4231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.1591 YY= -128.4132 ZZ= -118.1517 XY= 0.5640 XZ= 0.1340 YZ= 3.0744 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.4155 YY= -10.8385 ZZ= -0.5770 XY= 0.5640 XZ= 0.1340 YZ= 3.0744 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -59.6504 YYY= 88.8383 ZZZ= 4.5518 XYY= -14.1192 XXY= 27.6774 XXZ= 5.2070 XZZ= 0.2065 YZZ= -1.6128 YYZ= 0.6547 XYZ= -9.0157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4046.8699 YYYY= -3233.7300 ZZZZ= -724.9463 XXXY= -179.6052 XXXZ= 27.5910 YYYX= 22.6357 YYYZ= 37.3769 ZZZX= 13.5381 ZZZY= -3.5137 XXYY= -1113.0368 XXZZ= -802.5083 YYZZ= -600.6272 XXYZ= 66.7302 YYXZ= -26.2921 ZZXY= -3.8076 N-N= 1.702394578187D+03 E-N=-5.590298782961D+03 KE= 9.313309116245D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033585 -0.000265680 -0.000703415 2 8 -0.000013335 0.000176571 0.000910210 3 6 0.000031605 0.000011746 0.000041207 4 6 -0.000013458 0.000002639 -0.000012941 5 6 0.000003073 0.000004641 -0.000001192 6 6 0.000001990 -0.000008635 -0.000001290 7 6 0.000009622 -0.000008280 -0.000006004 8 6 0.000005221 -0.000006147 -0.000002602 9 1 0.000016501 -0.000000169 -0.000001165 10 1 0.000010885 -0.000010257 -0.000003384 11 1 0.000004005 -0.000011982 -0.000000169 12 6 -0.000001704 -0.000011225 -0.000000981 13 7 -0.000022424 -0.000015848 -0.000033925 14 6 -0.000057294 -0.001190084 -0.000095176 15 6 -0.001159469 0.000503206 0.000202090 16 6 0.000192669 -0.001817327 -0.000118493 17 6 -0.000085638 0.003277520 0.000687614 18 6 0.000462465 -0.000719337 -0.000485918 19 6 0.000486125 0.000303473 0.000044483 20 1 0.000028554 0.000025831 0.000001223 21 1 0.000167069 -0.000009159 0.000078022 22 6 -0.005456937 -0.001382603 0.000531800 23 1 0.000225032 -0.000988412 -0.006915008 24 1 0.003067514 -0.005309751 0.003747387 25 1 0.002197370 0.007455797 0.002293664 26 1 -0.000126272 -0.000057675 0.000044189 27 1 0.000011884 0.000022235 0.000009498 28 6 0.000099915 0.000006729 -0.000003231 29 6 -0.000153129 -0.001518191 -0.000250311 30 1 0.000437895 0.000596839 -0.000103539 31 1 -0.000093109 0.000147962 0.000051722 32 1 -0.000304235 0.000748943 0.000362123 33 8 0.000003593 -0.000015841 -0.000027842 34 1 -0.000003442 -0.000002183 0.000005752 35 1 -0.000003902 -0.000006092 0.000003212 36 8 -0.000015312 0.000003816 0.000006664 37 1 0.000006112 -0.000011280 -0.000009281 38 1 -0.000000752 0.000012108 -0.000047617 39 1 0.000018386 0.000039602 0.000031418 40 1 -0.000010660 0.000026496 -0.000228791 ------------------------------------------------------------------- Cartesian Forces: Max 0.007455797 RMS 0.001361404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008023744 RMS 0.000955781 Search for a local minimum. Step number 1 out of a maximum of 206 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 --- 0.00549 0.00634 0.00657 0.00773 0.01132 Eigenvalues --- 0.01305 0.01409 0.01526 0.01531 0.01534 Eigenvalues --- 0.01916 0.01918 0.01998 0.02126 0.02127 Eigenvalues --- 0.02139 0.02140 0.02152 0.02159 0.02160 Eigenvalues --- 0.02177 0.02179 0.02183 0.02186 0.02195 Eigenvalues --- 0.02196 0.02204 0.02226 0.02244 0.05203 Eigenvalues --- 0.06552 0.07126 0.07170 0.07220 0.07522 Eigenvalues --- 0.09762 0.10177 0.10577 0.13119 0.15995 Eigenvalues --- 0.15996 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22067 0.22085 0.22965 Eigenvalues --- 0.23461 0.23613 0.23989 0.24147 0.24899 Eigenvalues --- 0.24930 0.24948 0.24992 0.24993 0.24996 Eigenvalues --- 0.24999 0.25000 0.25000 0.30716 0.31356 Eigenvalues --- 0.31532 0.32997 0.33094 0.33156 0.34038 Eigenvalues --- 0.34201 0.34418 0.34475 0.34523 0.34689 Eigenvalues --- 0.34751 0.34843 0.35130 0.35132 0.35143 Eigenvalues --- 0.35203 0.35232 0.35255 0.35415 0.35806 Eigenvalues --- 0.41104 0.42243 0.42250 0.42270 0.42508 Eigenvalues --- 0.42602 0.46001 0.46085 0.46441 0.46520 Eigenvalues --- 0.46613 0.46863 0.47179 0.47526 0.48572 Eigenvalues --- 0.49678 0.52830 0.53297 0.95250 RFO step: Lambda=-5.54109212D-04 EMin= 5.48945632D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00547690 RMS(Int)= 0.00002680 Iteration 2 RMS(Cart)= 0.00003542 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68606 0.00094 0.00000 0.00223 0.00223 2.68829 R2 2.06183 0.00002 0.00000 0.00006 0.00006 2.06189 R3 2.06992 0.00003 0.00000 0.00007 0.00007 2.07000 R4 2.07266 0.00005 0.00000 0.00015 0.00015 2.07281 R5 2.61334 0.00001 0.00000 0.00003 0.00003 2.61337 R6 2.64388 -0.00002 0.00000 -0.00004 -0.00004 2.64384 R7 2.61981 0.00000 0.00000 0.00000 0.00000 2.61981 R8 2.63800 0.00000 0.00000 -0.00001 -0.00001 2.63799 R9 2.56678 0.00001 0.00000 0.00002 0.00002 2.56680 R10 2.64050 0.00000 0.00000 -0.00001 -0.00001 2.64049 R11 2.85338 0.00000 0.00000 0.00001 0.00001 2.85339 R12 2.63085 0.00000 0.00000 0.00001 0.00001 2.63086 R13 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 R14 2.63484 0.00000 0.00000 0.00000 0.00000 2.63484 R15 2.05007 0.00000 0.00000 0.00000 0.00000 2.05006 R16 2.05262 0.00000 0.00000 0.00000 0.00000 2.05262 R17 2.77687 0.00001 0.00000 0.00001 0.00001 2.77688 R18 2.06457 -0.00001 0.00000 -0.00002 -0.00002 2.06456 R19 2.06081 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.70080 -0.00001 0.00000 -0.00002 -0.00002 2.70079 R21 2.60191 0.00002 0.00000 0.00004 0.00004 2.60195 R22 2.63609 0.00071 0.00000 0.00150 0.00150 2.63758 R23 2.63169 -0.00082 0.00000 -0.00165 -0.00165 2.63004 R24 2.62748 -0.00070 0.00000 -0.00160 -0.00160 2.62588 R25 2.05462 0.00002 0.00000 0.00006 0.00006 2.05468 R26 2.64623 -0.00198 0.00000 -0.00444 -0.00444 2.64179 R27 2.05465 0.00002 0.00000 0.00005 0.00005 2.05469 R28 2.63487 0.00130 0.00000 0.00282 0.00282 2.63769 R29 2.85008 -0.00012 0.00000 -0.00039 -0.00039 2.84969 R30 2.62916 -0.00001 0.00000 0.00010 0.00010 2.62926 R31 2.05444 -0.00006 0.00000 -0.00018 -0.00018 2.05426 R32 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 R33 2.09057 -0.00696 0.00000 -0.02107 -0.02107 2.06950 R34 2.08778 -0.00716 0.00000 -0.02155 -0.02155 2.06623 R35 2.08886 -0.00802 0.00000 -0.02420 -0.02420 2.06465 R36 2.86559 0.00008 0.00000 0.00026 0.00026 2.86585 R37 2.30603 0.00001 0.00000 0.00001 0.00001 2.30605 R38 2.06631 -0.00074 0.00000 -0.00216 -0.00216 2.06415 R39 2.05930 -0.00005 0.00000 -0.00014 -0.00014 2.05916 R40 2.06536 0.00086 0.00000 0.00248 0.00248 2.06784 R41 1.83812 -0.00001 0.00000 -0.00002 -0.00002 1.83811 A1 1.86398 0.00002 0.00000 0.00005 0.00005 1.86403 A2 1.93581 -0.00016 0.00000 -0.00108 -0.00108 1.93473 A3 1.93212 0.00037 0.00000 0.00244 0.00244 1.93456 A4 1.91140 -0.00004 0.00000 -0.00052 -0.00052 1.91088 A5 1.91818 -0.00010 0.00000 -0.00045 -0.00045 1.91773 A6 1.90211 -0.00009 0.00000 -0.00046 -0.00046 1.90165 A7 1.97122 0.00007 0.00000 0.00028 0.00028 1.97149 A8 2.03156 -0.00003 0.00000 -0.00014 -0.00014 2.03142 A9 2.14165 0.00003 0.00000 0.00011 0.00011 2.14175 A10 2.10976 0.00001 0.00000 0.00003 0.00003 2.10979 A11 2.09590 0.00000 0.00000 -0.00002 -0.00002 2.09588 A12 2.08891 0.00001 0.00000 0.00005 0.00005 2.08895 A13 2.09831 -0.00001 0.00000 -0.00002 -0.00002 2.09829 A14 2.07069 0.00000 0.00000 0.00002 0.00002 2.07071 A15 2.09494 -0.00002 0.00000 -0.00009 -0.00009 2.09485 A16 2.11528 0.00002 0.00000 0.00010 0.00010 2.11538 A17 2.11483 0.00000 0.00000 -0.00002 -0.00001 2.11482 A18 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 A19 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 A20 2.09264 0.00000 0.00000 0.00001 0.00001 2.09265 A21 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A22 2.09359 0.00000 0.00000 -0.00001 -0.00001 2.09358 A23 2.08253 -0.00001 0.00000 -0.00002 -0.00002 2.08251 A24 2.07786 0.00001 0.00000 0.00004 0.00004 2.07791 A25 2.12272 0.00000 0.00000 -0.00002 -0.00002 2.12270 A26 1.94434 0.00005 0.00000 0.00024 0.00024 1.94458 A27 1.92785 -0.00002 0.00000 -0.00013 -0.00013 1.92772 A28 1.93167 0.00000 0.00000 0.00002 0.00002 1.93169 A29 1.88312 -0.00001 0.00000 -0.00002 -0.00002 1.88310 A30 1.86318 -0.00002 0.00000 -0.00010 -0.00010 1.86308 A31 1.91189 0.00001 0.00000 -0.00002 -0.00002 1.91187 A32 2.02835 0.00004 0.00000 0.00018 0.00018 2.02853 A33 2.06046 0.00000 0.00000 -0.00002 -0.00002 2.06043 A34 2.13841 -0.00004 0.00000 -0.00018 -0.00018 2.13823 A35 2.10200 0.00000 0.00000 -0.00006 -0.00006 2.10194 A36 2.09232 0.00005 0.00000 0.00015 0.00015 2.09247 A37 2.08713 -0.00004 0.00000 -0.00005 -0.00005 2.08708 A38 2.09421 0.00016 0.00000 0.00039 0.00039 2.09460 A39 2.07893 -0.00007 0.00000 -0.00015 -0.00015 2.07878 A40 2.10979 -0.00008 0.00000 -0.00021 -0.00021 2.10958 A41 2.11084 0.00029 0.00000 0.00081 0.00081 2.11165 A42 2.08644 0.00001 0.00000 0.00055 0.00055 2.08698 A43 2.08585 -0.00030 0.00000 -0.00137 -0.00137 2.08448 A44 2.06627 -0.00014 0.00000 -0.00068 -0.00068 2.06559 A45 2.10240 0.00022 0.00000 0.00098 0.00098 2.10337 A46 2.11437 -0.00008 0.00000 -0.00024 -0.00024 2.11413 A47 2.11232 0.00009 0.00000 0.00067 0.00067 2.11300 A48 2.08285 0.00011 0.00000 0.00059 0.00059 2.08344 A49 2.08801 -0.00019 0.00000 -0.00125 -0.00126 2.08675 A50 2.09553 -0.00035 0.00000 -0.00115 -0.00115 2.09438 A51 2.07757 0.00013 0.00000 0.00027 0.00027 2.07784 A52 2.11008 0.00022 0.00000 0.00087 0.00087 2.11095 A53 1.93418 0.00047 0.00000 0.00264 0.00263 1.93681 A54 1.93713 0.00075 0.00000 0.00464 0.00462 1.94176 A55 1.93512 0.00122 0.00000 0.00796 0.00795 1.94306 A56 1.87900 -0.00076 0.00000 -0.00540 -0.00541 1.87359 A57 1.88373 -0.00087 0.00000 -0.00533 -0.00535 1.87838 A58 1.89269 -0.00095 0.00000 -0.00531 -0.00533 1.88735 A59 2.03061 0.00000 0.00000 -0.00001 -0.00001 2.03060 A60 2.12811 -0.00003 0.00000 -0.00011 -0.00011 2.12800 A61 2.12412 0.00003 0.00000 0.00013 0.00013 2.12426 A62 1.95412 0.00015 0.00000 0.00130 0.00130 1.95542 A63 1.87793 0.00004 0.00000 -0.00007 -0.00007 1.87786 A64 1.92194 0.00019 0.00000 0.00111 0.00111 1.92305 A65 1.92920 -0.00006 0.00000 -0.00026 -0.00026 1.92895 A66 1.87829 -0.00007 0.00000 0.00017 0.00016 1.87846 A67 1.90213 -0.00025 0.00000 -0.00235 -0.00235 1.89979 A68 1.85442 0.00002 0.00000 0.00012 0.00012 1.85453 D1 3.11724 0.00007 0.00000 0.00047 0.00047 3.11771 D2 -1.08431 -0.00006 0.00000 -0.00072 -0.00072 -1.08503 D3 1.02947 -0.00002 0.00000 -0.00039 -0.00039 1.02908 D4 -1.80950 0.00001 0.00000 0.00050 0.00050 -1.80900 D5 1.35477 0.00001 0.00000 0.00032 0.00032 1.35510 D6 -3.12305 -0.00001 0.00000 -0.00021 -0.00021 -3.12326 D7 0.00671 0.00000 0.00000 0.00010 0.00010 0.00681 D8 -0.00369 0.00000 0.00000 -0.00004 -0.00004 -0.00373 D9 3.12607 0.00001 0.00000 0.00027 0.00027 3.12633 D10 3.12268 0.00000 0.00000 0.00024 0.00024 3.12292 D11 -0.00660 0.00000 0.00000 0.00016 0.00016 -0.00644 D12 0.00476 0.00000 0.00000 0.00006 0.00006 0.00482 D13 -3.12453 0.00000 0.00000 -0.00002 -0.00002 -3.12455 D14 -0.00067 0.00000 0.00000 -0.00003 -0.00003 -0.00070 D15 3.06942 0.00001 0.00000 0.00049 0.00049 3.06992 D16 -3.13037 -0.00001 0.00000 -0.00034 -0.00034 -3.13070 D17 -0.06027 0.00000 0.00000 0.00018 0.00018 -0.06009 D18 -0.15398 0.00001 0.00000 0.00034 0.00034 -0.15364 D19 2.97576 0.00002 0.00000 0.00065 0.00065 2.97641 D20 0.00395 0.00000 0.00000 0.00007 0.00007 0.00403 D21 3.12199 0.00000 0.00000 0.00014 0.00014 3.12213 D22 -3.06527 -0.00001 0.00000 -0.00044 -0.00044 -3.06572 D23 0.05276 -0.00001 0.00000 -0.00038 -0.00038 0.05238 D24 -1.64901 -0.00001 0.00000 -0.00130 -0.00130 -1.65030 D25 0.44362 -0.00001 0.00000 -0.00125 -0.00125 0.44236 D26 2.56407 -0.00002 0.00000 -0.00135 -0.00135 2.56273 D27 1.41923 0.00000 0.00000 -0.00077 -0.00077 1.41846 D28 -2.77133 0.00000 0.00000 -0.00073 -0.00073 -2.77206 D29 -0.65088 -0.00001 0.00000 -0.00082 -0.00082 -0.65170 D30 -0.00291 0.00000 0.00000 -0.00006 -0.00006 -0.00296 D31 3.13300 0.00000 0.00000 0.00001 0.00001 3.13301 D32 -3.12034 0.00000 0.00000 -0.00012 -0.00012 -3.12047 D33 0.01556 0.00000 0.00000 -0.00006 -0.00006 0.01550 D34 -0.00147 0.00000 0.00000 -0.00001 -0.00001 -0.00149 D35 3.12748 0.00000 0.00000 0.00007 0.00007 3.12755 D36 -3.13739 0.00000 0.00000 -0.00008 -0.00008 -3.13747 D37 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D38 1.20380 -0.00002 0.00000 -0.00152 -0.00152 1.20228 D39 -1.59402 -0.00001 0.00000 -0.00140 -0.00140 -1.59542 D40 -0.91508 -0.00002 0.00000 -0.00149 -0.00149 -0.91657 D41 2.57029 -0.00001 0.00000 -0.00137 -0.00137 2.56892 D42 -2.96872 -0.00001 0.00000 -0.00141 -0.00141 -2.97013 D43 0.51666 0.00000 0.00000 -0.00129 -0.00129 0.51537 D44 -1.60903 -0.00003 0.00000 -0.00217 -0.00217 -1.61120 D45 1.46894 -0.00002 0.00000 -0.00142 -0.00142 1.46752 D46 1.17204 -0.00003 0.00000 -0.00226 -0.00226 1.16978 D47 -2.03318 -0.00002 0.00000 -0.00150 -0.00150 -2.03468 D48 3.07986 0.00000 0.00000 -0.00029 -0.00029 3.07957 D49 -0.08920 0.00001 0.00000 0.00020 0.00020 -0.08900 D50 0.30505 -0.00001 0.00000 -0.00024 -0.00024 0.30481 D51 -2.86401 0.00000 0.00000 0.00025 0.00025 -2.86376 D52 3.09129 0.00004 0.00000 0.00155 0.00155 3.09284 D53 -0.02642 0.00000 0.00000 0.00001 0.00001 -0.02641 D54 0.01314 0.00002 0.00000 0.00079 0.00079 0.01392 D55 -3.10458 -0.00002 0.00000 -0.00075 -0.00075 -3.10533 D56 -3.08957 0.00004 0.00000 0.00143 0.00143 -3.08813 D57 0.04864 0.00000 0.00000 -0.00020 -0.00020 0.04844 D58 -0.01105 0.00005 0.00000 0.00218 0.00218 -0.00887 D59 3.12715 0.00002 0.00000 0.00055 0.00055 3.12770 D60 -0.00658 -0.00005 0.00000 -0.00227 -0.00227 -0.00884 D61 -3.13624 -0.00002 0.00000 -0.00065 -0.00065 -3.13689 D62 3.11071 -0.00002 0.00000 -0.00070 -0.00070 3.11001 D63 -0.01896 0.00002 0.00000 0.00091 0.00092 -0.01804 D64 -0.00211 0.00003 0.00000 0.00076 0.00077 -0.00135 D65 3.12143 0.00008 0.00000 0.00427 0.00427 3.12570 D66 3.12756 -0.00001 0.00000 -0.00084 -0.00084 3.12672 D67 -0.03208 0.00005 0.00000 0.00267 0.00267 -0.02942 D68 0.00424 0.00004 0.00000 0.00223 0.00224 0.00647 D69 -3.13389 -0.00005 0.00000 -0.00175 -0.00175 -3.13564 D70 -3.11917 -0.00002 0.00000 -0.00131 -0.00130 -3.12048 D71 0.02588 -0.00010 0.00000 -0.00529 -0.00529 0.02059 D72 -1.34731 -0.00001 0.00000 -0.00558 -0.00557 -1.35288 D73 0.73959 -0.00015 0.00000 -0.00759 -0.00759 0.73200 D74 2.84435 -0.00002 0.00000 -0.00584 -0.00584 2.83851 D75 1.77573 0.00005 0.00000 -0.00198 -0.00197 1.77376 D76 -2.42055 -0.00009 0.00000 -0.00399 -0.00400 -2.42455 D77 -0.31579 0.00003 0.00000 -0.00225 -0.00224 -0.31803 D78 0.00234 -0.00008 0.00000 -0.00372 -0.00372 -0.00138 D79 -3.13580 -0.00004 0.00000 -0.00206 -0.00206 -3.13786 D80 3.14046 0.00001 0.00000 0.00028 0.00028 3.14073 D81 0.00232 0.00005 0.00000 0.00194 0.00194 0.00426 D82 0.66839 0.00004 0.00000 0.00167 0.00167 0.67006 D83 2.79155 0.00008 0.00000 0.00211 0.00211 2.79366 D84 -1.42058 -0.00009 0.00000 -0.00013 -0.00013 -1.42072 D85 -2.44580 0.00004 0.00000 0.00119 0.00119 -2.44461 D86 -0.32263 0.00007 0.00000 0.00163 0.00163 -0.32101 D87 1.74841 -0.00010 0.00000 -0.00062 -0.00062 1.74780 Item Value Threshold Converged? Maximum Force 0.008024 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 0.040386 0.001800 NO RMS Displacement 0.005469 0.001200 NO Predicted change in Energy=-2.776281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000412 -0.003761 -0.003440 2 8 0 -0.001014 -0.003853 1.419141 3 6 0 1.271836 -0.001774 1.959848 4 6 0 1.730628 -1.218903 2.475098 5 6 0 2.996053 -1.299086 3.059040 6 6 0 3.782805 -0.145633 3.113703 7 6 0 3.322590 1.065334 2.603844 8 6 0 2.057145 1.138942 2.023076 9 1 0 1.665122 2.071814 1.628228 10 1 0 3.944223 1.952498 2.662202 11 1 0 4.758876 -0.213014 3.586506 12 6 0 3.453275 -2.588819 3.697379 13 7 0 3.185970 -2.596613 5.142303 14 6 0 1.811774 -2.658490 5.530053 15 6 0 1.090038 -1.487146 5.764929 16 6 0 -0.260473 -1.555246 6.084842 17 6 0 -0.919621 -2.785351 6.166740 18 6 0 -0.187712 -3.947399 5.917284 19 6 0 1.166242 -3.889370 5.602206 20 1 0 1.733288 -4.794816 5.405016 21 1 0 -0.684996 -4.912568 5.970929 22 6 0 -2.380664 -2.848134 6.534783 23 1 0 -2.519598 -2.711657 7.612459 24 1 0 -2.950532 -2.062935 6.030557 25 1 0 -2.817495 -3.812393 6.264436 26 1 0 -0.816903 -0.638086 6.262092 27 1 0 1.593938 -0.528054 5.673119 28 6 0 4.173044 -2.138567 5.985934 29 6 0 3.826174 -2.085383 7.461314 30 1 0 3.219716 -2.939520 7.770793 31 1 0 4.761982 -2.059306 8.018939 32 1 0 3.257182 -1.177338 7.682875 33 8 0 5.276892 -1.819964 5.574642 34 1 0 2.930714 -3.440047 3.254736 35 1 0 4.529303 -2.718174 3.576176 36 8 0 0.933906 -2.317416 2.416285 37 1 0 0.062068 -2.005822 2.118083 38 1 0 -1.043460 -0.030420 -0.319875 39 1 0 0.477228 0.902287 -0.392818 40 1 0 0.530815 -0.881196 -0.393231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422582 0.000000 3 C 2.339022 1.382937 0.000000 4 C 3.257816 2.364313 1.399062 0.000000 5 C 4.475547 3.653671 2.421604 1.395966 0.000000 6 C 4.903387 4.148364 2.767136 2.402323 1.397290 7 C 4.356347 3.686872 2.399801 2.787232 2.429879 8 C 3.105268 2.430378 1.386341 2.422885 2.810472 9 H 3.121156 2.669854 2.136448 3.398572 3.896352 10 H 5.146479 4.575741 3.384395 3.872053 3.410176 11 H 5.964435 5.234289 3.853582 3.378954 2.136660 12 C 5.683384 4.878989 3.804010 2.517570 1.509947 13 N 6.584021 5.544475 4.530465 3.336179 2.461631 14 C 6.399075 5.218514 4.482860 3.378128 3.058824 15 C 6.054899 4.719791 4.088767 3.362335 3.315131 16 C 6.288271 4.923708 4.666564 4.136165 4.452646 17 C 6.830433 5.578553 5.499883 4.806849 5.215293 18 C 7.116365 5.984956 5.775771 4.793054 5.031847 19 C 6.919566 5.827329 5.328351 4.150751 4.065154 20 H 7.430240 6.469029 5.920757 4.622941 4.395260 21 H 7.762684 6.729197 6.635801 5.630207 5.923384 22 C 7.517203 6.318422 6.509420 6.003179 6.587065 23 H 8.466704 7.213366 7.326012 6.832658 7.290500 24 H 7.025482 5.848472 6.216707 5.938597 6.691432 25 H 7.857006 6.776018 7.054992 6.463025 7.098494 26 H 6.350375 4.951979 4.824627 4.600933 5.023455 27 H 5.919252 4.573291 3.764187 3.274645 3.064935 28 C 7.605318 6.544873 5.402986 4.374603 3.264467 29 C 8.642463 7.449026 6.413439 5.477632 4.548338 30 H 8.911863 7.702904 6.796446 5.763879 4.994163 31 H 9.552820 8.394543 7.288836 6.374132 5.319495 32 H 8.429904 7.157323 6.170623 5.427065 4.632802 33 O 7.890173 6.958644 5.693243 4.748098 3.435373 34 H 5.568702 4.875640 4.031170 2.642257 2.150879 35 H 6.379070 5.704745 4.538991 3.360472 2.152230 36 O 3.475554 2.687181 2.384267 1.358291 2.388009 37 H 2.917690 2.121410 2.346228 1.879040 3.161194 38 H 1.091106 2.027702 3.249393 4.113384 5.417033 39 H 1.095395 2.081586 2.642681 3.780925 4.806854 40 H 1.096885 2.082611 2.619060 3.127444 4.262652 6 7 8 9 10 6 C 0.000000 7 C 1.392191 0.000000 8 C 2.411950 1.394296 0.000000 9 H 3.407093 2.170720 1.086202 0.000000 10 H 2.152222 1.084846 2.152073 2.505522 0.000000 11 H 1.086646 2.159333 3.401684 4.315855 2.491474 12 C 2.533461 3.816508 4.318411 5.403737 4.683607 13 N 3.237087 4.457835 4.995818 6.037872 5.236435 14 C 4.004767 4.971130 5.174900 6.133638 5.833791 15 C 4.009943 4.635936 4.672590 5.487185 5.440995 16 C 5.211791 5.641200 5.397031 6.060106 6.457414 17 C 6.196931 6.746729 6.436704 7.132393 7.641071 18 C 6.170778 6.959067 6.787865 7.619706 7.904254 19 C 5.201405 6.179734 6.236009 7.181719 7.105506 20 H 5.573647 6.686838 6.837535 7.837051 7.611669 21 H 7.130824 7.945648 7.728238 8.553577 8.916639 22 C 7.549546 7.955792 7.479734 8.040432 8.834429 23 H 8.157424 8.572226 8.186263 8.729518 9.382982 24 H 7.584320 7.802596 7.168595 7.601375 8.660667 25 H 8.181454 8.654063 8.140453 8.729957 9.588059 26 H 5.595728 5.780989 5.421000 5.914110 6.506816 27 H 3.389394 3.866210 4.039339 4.808900 4.554404 28 C 3.517639 4.735693 5.560876 6.557940 5.276018 29 C 4.760907 5.811681 6.565073 7.481799 6.272949 30 H 5.459978 6.538104 7.142947 8.078449 7.110165 31 H 5.355583 6.415488 7.314049 8.215709 6.742249 32 H 4.713600 5.552514 6.232060 7.053395 5.956093 33 O 3.330450 4.579288 5.633428 6.615511 4.948714 34 H 3.405747 4.568992 4.821540 5.884544 5.518861 35 H 2.718291 4.088584 4.837461 5.911177 4.795085 36 O 3.649556 4.145358 3.655501 4.518965 5.230167 37 H 4.277318 4.505438 3.725440 4.408725 5.570950 38 H 5.924151 5.367607 4.058396 3.943465 6.140173 39 H 4.931598 4.135535 2.896322 2.619831 4.738791 40 H 4.838912 4.534914 3.499882 3.754093 5.386728 11 12 13 14 15 11 H 0.000000 12 C 2.713178 0.000000 13 N 3.252088 1.469462 0.000000 14 C 4.294548 2.461316 1.429194 0.000000 15 C 4.453011 3.327662 2.451838 1.395749 0.000000 16 C 5.765165 4.534333 3.721665 2.412290 1.389555 17 C 6.746840 5.025792 4.235679 2.807486 2.426009 18 C 6.621699 4.475546 3.715771 2.410224 2.776456 19 C 5.521382 3.248126 2.441727 1.391755 2.408935 20 H 5.783949 3.277317 2.647905 2.141421 3.388803 21 H 7.576742 5.262521 4.586354 3.392506 3.863509 22 C 8.161447 6.492530 5.743664 4.315319 3.806670 23 H 8.684912 7.142699 6.218393 4.806248 4.235832 24 H 8.296419 6.835863 6.223381 4.825427 4.090025 25 H 8.805012 6.885453 6.227270 4.827104 4.574396 26 H 6.199094 5.349536 4.594861 3.395269 2.145810 27 H 3.803950 3.406969 2.663694 2.146317 1.087290 28 C 3.131806 2.440959 1.376893 2.460436 3.158816 29 C 4.403389 3.815719 2.459478 2.848864 3.274454 30 H 5.226003 4.095149 2.650978 2.661240 3.266253 31 H 4.801589 4.546314 3.323785 3.906059 4.346389 32 H 4.468248 4.232601 2.911000 2.986245 2.910500 33 O 2.608315 2.727789 2.272015 3.565411 4.204369 34 H 3.723706 1.092516 2.083133 2.653286 3.674640 35 H 2.515678 1.090531 2.066899 3.347560 4.258475 36 O 4.519770 2.839381 3.546959 3.253081 3.453570 37 H 5.237408 3.786073 4.387904 3.889599 3.824295 38 H 6.997161 6.550142 7.369451 7.020026 6.610499 39 H 5.950750 6.146087 7.086405 7.038504 6.633458 40 H 5.844765 5.309410 6.374530 6.315451 6.213118 16 17 18 19 20 16 C 0.000000 17 C 1.397977 0.000000 18 C 2.399118 1.395806 0.000000 19 C 2.777874 2.426599 1.391343 0.000000 20 H 3.864202 3.414103 2.161198 1.086397 0.000000 21 H 3.385971 2.149056 1.087069 2.147085 2.486407 22 C 2.523730 1.507993 2.529570 3.812402 4.689407 23 H 2.962186 2.157652 3.136617 4.360451 5.224882 24 H 2.738086 2.159868 3.346223 4.524067 5.458264 25 H 3.415454 2.160159 2.656030 4.039138 4.734277 26 H 1.087297 2.151833 3.386196 3.865121 4.951409 27 H 2.159509 3.414239 3.863394 3.389158 4.277447 28 C 4.472820 5.136755 4.721523 3.500488 3.653154 29 C 4.344698 4.968747 4.686407 3.712935 3.993690 30 H 4.107354 4.441944 4.007728 3.133965 3.353877 31 H 5.405539 6.019833 5.699238 4.703091 4.846503 32 H 3.882064 4.725469 4.760026 4.007035 4.538396 33 O 5.567116 6.299152 5.874120 4.602243 4.629865 34 H 4.663223 4.871701 4.131725 2.970837 2.809437 35 H 5.530619 6.033763 5.407588 4.097154 3.933802 36 O 3.932652 4.209565 4.021426 3.560213 3.963463 37 H 4.005275 4.238277 4.273879 4.111699 4.623353 38 H 6.630125 7.048485 7.414660 7.405763 7.948847 39 H 6.967334 7.653604 7.986174 7.705519 8.224934 40 H 6.560938 6.983035 7.052693 6.737814 7.098030 21 22 23 24 25 21 H 0.000000 22 C 2.730404 0.000000 23 H 3.302180 1.095132 0.000000 24 H 3.640964 1.093404 1.763225 0.000000 25 H 2.417454 1.092568 1.765653 1.770029 0.000000 26 H 4.286416 2.721032 3.003724 2.576078 3.752145 27 H 4.950373 4.682168 5.044833 4.809973 5.531481 28 C 5.594270 6.614817 6.911257 7.124118 7.193531 29 C 5.528550 6.321794 6.378391 6.926133 6.968028 30 H 4.730666 5.735880 5.746017 6.470610 6.283226 31 H 6.481127 7.337734 7.322034 7.964706 7.974964 32 H 5.694160 5.991241 5.977481 6.484609 6.771793 33 O 6.727952 7.785702 8.107593 8.243628 8.364489 34 H 4.755984 6.270551 7.016139 6.647607 6.499142 35 H 6.143217 7.517837 8.122722 7.899446 7.899334 36 O 4.689473 5.313197 6.251587 5.311928 5.578192 37 H 4.883820 5.116998 6.111576 4.938266 5.361699 38 H 7.971077 7.530867 8.502349 6.935130 7.797670 39 H 8.698308 8.380027 9.280410 7.861413 8.797865 40 H 7.631034 7.768071 8.760518 7.401442 8.007972 26 27 28 29 30 26 H 0.000000 27 H 2.484181 0.000000 28 C 5.217976 3.056696 0.000000 29 C 5.009088 3.256653 1.516540 0.000000 30 H 4.885394 3.585883 2.176254 1.092299 0.000000 31 H 6.019164 4.228959 2.118074 1.089661 1.793024 32 H 4.348285 2.688320 2.154617 1.094252 1.764772 33 O 6.245299 3.904212 1.220307 2.394695 3.210679 34 H 5.562356 4.014380 3.270578 4.509131 4.552892 35 H 6.334258 4.220208 2.503956 3.998639 4.399866 36 O 4.547055 3.774180 4.823526 5.819912 5.855143 37 H 4.451528 4.143514 5.646062 6.536432 6.541840 38 H 6.613839 6.566544 8.451002 9.406546 9.596689 39 H 6.952363 6.331549 7.974605 9.045938 9.430019 40 H 6.794760 6.168918 7.452554 8.602519 8.838448 31 32 33 34 35 31 H 0.000000 32 H 1.776297 0.000000 33 O 2.509383 2.989455 0.000000 34 H 5.287496 4.983458 3.675756 0.000000 35 H 4.497375 4.566995 2.315067 1.783230 0.000000 36 O 6.790473 5.868080 5.392977 2.439374 3.799057 37 H 7.544014 6.470089 6.259131 3.402662 4.752859 38 H 10.361242 9.157235 8.825794 6.340146 7.311561 39 H 9.893826 8.790324 8.127606 6.179005 6.729038 40 H 9.489747 8.529024 7.682579 5.061116 5.926093 36 37 38 39 40 36 O 0.000000 37 H 0.972685 0.000000 38 H 4.077609 3.326867 0.000000 39 H 4.297219 3.864464 1.785429 0.000000 40 H 3.180972 2.791273 1.790962 1.784288 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.306135 2.036397 0.503139 2 8 0 -3.089828 1.853582 -0.211645 3 6 0 -2.700369 0.528570 -0.283626 4 6 0 -1.658048 0.139767 0.564769 5 6 0 -1.188786 -1.174726 0.539820 6 6 0 -1.781231 -2.080764 -0.343652 7 6 0 -2.815686 -1.690597 -1.189741 8 6 0 -3.278843 -0.375793 -1.160802 9 1 0 -4.075400 -0.037995 -1.817480 10 1 0 -3.258340 -2.405855 -1.874836 11 1 0 -1.397279 -3.096990 -0.369437 12 6 0 -0.003703 -1.570156 1.387851 13 7 0 1.250658 -1.492939 0.626318 14 6 0 1.691496 -0.181864 0.266682 15 6 0 1.328893 0.373900 -0.961227 16 6 0 1.713611 1.671078 -1.277747 17 6 0 2.455142 2.441840 -0.377526 18 6 0 2.799914 1.876941 0.851415 19 6 0 2.424330 0.576820 1.174612 20 1 0 2.690742 0.140224 2.133082 21 1 0 3.371542 2.463456 1.566230 22 6 0 2.884493 3.841177 -0.740234 23 1 0 3.743256 3.823974 -1.419605 24 1 0 2.080605 4.384255 -1.244576 25 1 0 3.175261 4.409960 0.146132 26 1 0 1.423512 2.098539 -2.234478 27 1 0 0.727399 -0.213545 -1.650657 28 6 0 1.680048 -2.624240 -0.030658 29 6 0 2.933484 -2.479056 -0.871915 30 1 0 3.672719 -1.829926 -0.397278 31 1 0 3.344022 -3.476572 -1.026127 32 1 0 2.686675 -2.043975 -1.845146 33 8 0 1.101922 -3.693221 0.079793 34 1 0 0.086307 -0.906639 2.251121 35 1 0 -0.101246 -2.601362 1.728964 36 8 0 -1.096922 1.050294 1.402046 37 1 0 -1.463421 1.915032 1.149018 38 1 0 -4.504087 3.109269 0.519584 39 1 0 -5.133141 1.519861 0.003998 40 1 0 -4.216759 1.657869 1.528754 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3758039 0.2804655 0.1871394 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1702.4488977264 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.42D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/263712/Gau-14397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000051 0.000295 -0.001343 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -939.283096554 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032533 0.000049093 -0.000231062 2 8 -0.000034840 -0.000022863 0.000069811 3 6 0.000001037 -0.000020542 -0.000060529 4 6 0.000003933 -0.000027900 0.000016175 5 6 -0.000017193 -0.000028990 -0.000007665 6 6 -0.000005921 0.000004722 0.000009716 7 6 0.000012709 -0.000010424 0.000002105 8 6 0.000009669 0.000001480 -0.000000702 9 1 0.000013820 -0.000004826 -0.000005534 10 1 0.000011267 -0.000009822 -0.000004681 11 1 0.000014024 -0.000008964 0.000002003 12 6 -0.000005729 -0.000041731 0.000015618 13 7 -0.000010385 0.000048325 0.000004922 14 6 0.000027149 0.000132739 0.000015400 15 6 0.000191066 0.000091736 -0.000004721 16 6 -0.000041967 -0.000260164 -0.000085221 17 6 -0.000222049 0.000357781 0.000021190 18 6 -0.000009400 -0.000179851 0.000084611 19 6 -0.000174139 -0.000040725 -0.000022866 20 1 -0.000040257 -0.000005111 0.000008148 21 1 -0.000007588 0.000004259 0.000013886 22 6 0.000289369 -0.000159354 -0.000044784 23 1 0.000042087 0.000024784 0.000352478 24 1 -0.000077753 0.000345278 -0.000194359 25 1 -0.000073592 -0.000300422 -0.000151097 26 1 0.000000683 0.000057615 0.000022282 27 1 0.000031390 -0.000020544 -0.000017388 28 6 -0.000016564 0.000125258 0.000005231 29 6 -0.000034647 -0.000156875 -0.000117857 30 1 -0.000011433 0.000013600 0.000012240 31 1 0.000023787 0.000048909 0.000034570 32 1 0.000042448 0.000018239 0.000019247 33 8 0.000008125 -0.000040250 0.000040183 34 1 -0.000000055 -0.000007890 -0.000020472 35 1 -0.000006623 -0.000005333 0.000005171 36 8 0.000006091 0.000018580 0.000017208 37 1 0.000008646 0.000016923 -0.000003613 38 1 0.000002250 -0.000002350 0.000052478 39 1 0.000014852 -0.000005993 0.000034988 40 1 0.000003198 0.000001604 0.000112889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357781 RMS 0.000094747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000365744 RMS 0.000062608 Search for a local minimum. Step number 2 out of a maximum of 206 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= -2.70D-04 DEPred=-2.78D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 5.0454D-01 1.3576D-01 Trust test= 9.74D-01 RLast= 4.53D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00549 0.00635 0.00655 0.00773 0.01132 Eigenvalues --- 0.01305 0.01409 0.01526 0.01531 0.01534 Eigenvalues --- 0.01916 0.01918 0.01998 0.02125 0.02127 Eigenvalues --- 0.02139 0.02140 0.02153 0.02159 0.02160 Eigenvalues --- 0.02177 0.02179 0.02182 0.02187 0.02195 Eigenvalues --- 0.02196 0.02204 0.02226 0.02244 0.05202 Eigenvalues --- 0.06551 0.07098 0.07109 0.07176 0.07514 Eigenvalues --- 0.09765 0.10170 0.10577 0.13121 0.15967 Eigenvalues --- 0.15996 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16179 0.22003 0.22068 0.22085 0.22961 Eigenvalues --- 0.23461 0.23613 0.23989 0.24146 0.24899 Eigenvalues --- 0.24924 0.24931 0.24960 0.24992 0.24994 Eigenvalues --- 0.24999 0.25000 0.25001 0.30712 0.31356 Eigenvalues --- 0.31465 0.33031 0.33121 0.34025 0.34199 Eigenvalues --- 0.34412 0.34470 0.34520 0.34634 0.34699 Eigenvalues --- 0.34752 0.34884 0.35131 0.35142 0.35156 Eigenvalues --- 0.35204 0.35234 0.35255 0.35415 0.35808 Eigenvalues --- 0.41104 0.42217 0.42243 0.42260 0.42502 Eigenvalues --- 0.42602 0.46001 0.46048 0.46441 0.46525 Eigenvalues --- 0.46613 0.46940 0.47204 0.47526 0.48572 Eigenvalues --- 0.49678 0.52830 0.53298 0.95251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.54560509D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95519 0.04481 Iteration 1 RMS(Cart)= 0.00240282 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000597 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68829 0.00003 -0.00010 0.00017 0.00007 2.68836 R2 2.06189 -0.00001 0.00000 -0.00003 -0.00003 2.06186 R3 2.07000 -0.00002 0.00000 -0.00004 -0.00004 2.06996 R4 2.07281 -0.00004 -0.00001 -0.00011 -0.00012 2.07269 R5 2.61337 -0.00001 0.00000 -0.00002 -0.00002 2.61336 R6 2.64384 0.00000 0.00000 0.00001 0.00001 2.64385 R7 2.61981 0.00000 0.00000 0.00001 0.00001 2.61981 R8 2.63799 -0.00001 0.00000 -0.00003 -0.00003 2.63796 R9 2.56680 -0.00004 0.00000 -0.00007 -0.00007 2.56673 R10 2.64049 0.00001 0.00000 0.00002 0.00002 2.64052 R11 2.85339 -0.00001 0.00000 -0.00004 -0.00004 2.85334 R12 2.63086 0.00000 0.00000 -0.00001 -0.00001 2.63085 R13 2.05346 0.00001 0.00000 0.00003 0.00003 2.05349 R14 2.63484 0.00000 0.00000 0.00000 0.00000 2.63484 R15 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R16 2.05262 0.00000 0.00000 0.00000 0.00000 2.05262 R17 2.77688 -0.00002 0.00000 -0.00005 -0.00005 2.77683 R18 2.06456 0.00001 0.00000 0.00002 0.00002 2.06458 R19 2.06080 0.00000 0.00000 -0.00001 -0.00001 2.06079 R20 2.70079 0.00001 0.00000 0.00002 0.00002 2.70080 R21 2.60195 0.00003 0.00000 0.00005 0.00005 2.60200 R22 2.63758 -0.00011 -0.00007 -0.00014 -0.00021 2.63738 R23 2.63004 0.00018 0.00007 0.00030 0.00037 2.63041 R24 2.62588 0.00012 0.00007 0.00016 0.00023 2.62611 R25 2.05468 0.00000 0.00000 -0.00001 -0.00001 2.05467 R26 2.64179 -0.00004 0.00020 -0.00032 -0.00012 2.64167 R27 2.05469 0.00005 0.00000 0.00013 0.00012 2.05482 R28 2.63769 0.00005 -0.00013 0.00023 0.00011 2.63780 R29 2.84969 -0.00020 0.00002 -0.00061 -0.00059 2.84910 R30 2.62926 -0.00005 0.00000 -0.00009 -0.00009 2.62917 R31 2.05426 0.00000 0.00001 0.00000 0.00001 2.05427 R32 2.05299 -0.00001 0.00000 -0.00003 -0.00003 2.05296 R33 2.06950 0.00034 0.00094 -0.00008 0.00087 2.07037 R34 2.06623 0.00037 0.00097 -0.00004 0.00093 2.06716 R35 2.06465 0.00034 0.00108 -0.00023 0.00085 2.06550 R36 2.86585 -0.00006 -0.00001 -0.00018 -0.00019 2.86566 R37 2.30605 -0.00001 0.00000 -0.00001 -0.00001 2.30603 R38 2.06415 -0.00001 0.00010 -0.00013 -0.00003 2.06412 R39 2.05916 0.00004 0.00001 0.00010 0.00011 2.05927 R40 2.06784 0.00000 -0.00011 0.00013 0.00001 2.06785 R41 1.83811 0.00000 0.00000 -0.00001 -0.00001 1.83810 A1 1.86403 -0.00004 0.00000 -0.00023 -0.00023 1.86380 A2 1.93473 -0.00001 0.00005 -0.00007 -0.00002 1.93471 A3 1.93456 -0.00015 -0.00011 -0.00081 -0.00092 1.93364 A4 1.91088 0.00006 0.00002 0.00042 0.00044 1.91133 A5 1.91773 0.00007 0.00002 0.00035 0.00037 1.91810 A6 1.90165 0.00007 0.00002 0.00035 0.00037 1.90202 A7 1.97149 -0.00012 -0.00001 -0.00046 -0.00047 1.97102 A8 2.03142 0.00001 0.00001 0.00004 0.00004 2.03147 A9 2.14175 -0.00001 0.00000 -0.00002 -0.00002 2.14173 A10 2.10979 -0.00001 0.00000 -0.00002 -0.00002 2.10977 A11 2.09588 0.00001 0.00000 0.00002 0.00003 2.09591 A12 2.08895 -0.00002 0.00000 -0.00006 -0.00006 2.08889 A13 2.09829 0.00001 0.00000 0.00004 0.00004 2.09833 A14 2.07071 0.00000 0.00000 -0.00001 -0.00001 2.07070 A15 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A16 2.11538 0.00000 0.00000 0.00001 0.00001 2.11539 A17 2.11482 0.00000 0.00000 0.00000 0.00000 2.11482 A18 2.06189 0.00000 0.00000 0.00002 0.00002 2.06192 A19 2.10623 0.00000 0.00000 -0.00001 -0.00001 2.10622 A20 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A21 2.09694 0.00000 0.00000 0.00001 0.00001 2.09695 A22 2.09358 0.00000 0.00000 -0.00001 -0.00001 2.09357 A23 2.08251 0.00000 0.00000 0.00000 0.00000 2.08251 A24 2.07791 0.00000 0.00000 0.00000 0.00000 2.07790 A25 2.12270 0.00000 0.00000 0.00000 0.00000 2.12270 A26 1.94458 -0.00001 -0.00001 -0.00003 -0.00004 1.94454 A27 1.92772 -0.00001 0.00001 -0.00008 -0.00007 1.92765 A28 1.93169 0.00000 0.00000 -0.00001 -0.00001 1.93168 A29 1.88310 0.00002 0.00000 0.00014 0.00014 1.88325 A30 1.86308 0.00000 0.00000 0.00000 0.00001 1.86309 A31 1.91187 0.00000 0.00000 -0.00002 -0.00002 1.91185 A32 2.02853 -0.00002 -0.00001 -0.00002 -0.00003 2.02849 A33 2.06043 0.00001 0.00000 0.00009 0.00009 2.06052 A34 2.13823 0.00001 0.00001 0.00009 0.00010 2.13833 A35 2.10194 -0.00007 0.00000 -0.00028 -0.00028 2.10166 A36 2.09247 0.00008 -0.00001 0.00029 0.00028 2.09275 A37 2.08708 -0.00001 0.00000 -0.00001 -0.00001 2.08707 A38 2.09460 -0.00008 -0.00002 -0.00033 -0.00035 2.09425 A39 2.07878 0.00000 0.00001 -0.00007 -0.00006 2.07872 A40 2.10958 0.00008 0.00001 0.00039 0.00040 2.10999 A41 2.11165 0.00009 -0.00004 0.00043 0.00039 2.11204 A42 2.08698 -0.00007 -0.00002 -0.00029 -0.00031 2.08667 A43 2.08448 -0.00002 0.00006 -0.00014 -0.00007 2.08440 A44 2.06559 0.00000 0.00003 -0.00006 -0.00003 2.06556 A45 2.10337 0.00020 -0.00004 0.00081 0.00077 2.10414 A46 2.11413 -0.00020 0.00001 -0.00076 -0.00075 2.11338 A47 2.11300 -0.00007 -0.00003 -0.00026 -0.00029 2.11270 A48 2.08344 0.00004 -0.00003 0.00019 0.00017 2.08360 A49 2.08675 0.00003 0.00006 0.00007 0.00013 2.08688 A50 2.09438 0.00007 0.00005 0.00024 0.00029 2.09467 A51 2.07784 0.00000 -0.00001 0.00004 0.00002 2.07787 A52 2.11095 -0.00006 -0.00004 -0.00028 -0.00032 2.11063 A53 1.93681 -0.00007 -0.00012 -0.00029 -0.00041 1.93641 A54 1.94176 -0.00015 -0.00021 -0.00067 -0.00088 1.94088 A55 1.94306 -0.00008 -0.00036 -0.00005 -0.00041 1.94265 A56 1.87359 0.00011 0.00024 0.00036 0.00060 1.87420 A57 1.87838 0.00009 0.00024 0.00033 0.00057 1.87896 A58 1.88735 0.00011 0.00024 0.00038 0.00062 1.88797 A59 2.03060 -0.00001 0.00000 -0.00007 -0.00007 2.03054 A60 2.12800 0.00004 0.00000 0.00014 0.00014 2.12814 A61 2.12426 -0.00003 -0.00001 -0.00014 -0.00015 2.12411 A62 1.95542 0.00004 -0.00006 0.00040 0.00034 1.95576 A63 1.87786 0.00001 0.00000 0.00004 0.00004 1.87790 A64 1.92305 0.00000 -0.00005 -0.00004 -0.00009 1.92296 A65 1.92895 0.00001 0.00001 0.00019 0.00020 1.92915 A66 1.87846 0.00000 -0.00001 0.00008 0.00007 1.87853 A67 1.89979 -0.00005 0.00011 -0.00069 -0.00059 1.89920 A68 1.85453 -0.00003 -0.00001 -0.00018 -0.00018 1.85435 D1 3.11771 -0.00002 -0.00002 -0.00020 -0.00022 3.11749 D2 -1.08503 0.00002 0.00003 0.00013 0.00016 -1.08487 D3 1.02908 0.00000 0.00002 -0.00003 -0.00001 1.02907 D4 -1.80900 0.00002 -0.00002 0.00080 0.00078 -1.80822 D5 1.35510 0.00002 -0.00001 0.00079 0.00077 1.35587 D6 -3.12326 0.00000 0.00001 -0.00021 -0.00020 -3.12347 D7 0.00681 0.00000 0.00000 -0.00015 -0.00015 0.00665 D8 -0.00373 0.00000 0.00000 -0.00020 -0.00020 -0.00393 D9 3.12633 0.00000 -0.00001 -0.00014 -0.00015 3.12619 D10 3.12292 0.00000 -0.00001 -0.00016 -0.00018 3.12274 D11 -0.00644 0.00000 -0.00001 -0.00007 -0.00008 -0.00653 D12 0.00482 0.00000 0.00000 -0.00018 -0.00018 0.00464 D13 -3.12455 0.00000 0.00000 -0.00009 -0.00009 -3.12463 D14 -0.00070 0.00001 0.00000 0.00052 0.00052 -0.00018 D15 3.06992 0.00001 -0.00002 0.00063 0.00060 3.07052 D16 -3.13070 0.00001 0.00002 0.00045 0.00047 -3.13023 D17 -0.06009 0.00001 -0.00001 0.00056 0.00055 -0.05954 D18 -0.15364 0.00000 -0.00002 0.00015 0.00014 -0.15351 D19 2.97641 0.00000 -0.00003 0.00022 0.00019 2.97660 D20 0.00403 -0.00001 0.00000 -0.00047 -0.00047 0.00356 D21 3.12213 0.00000 -0.00001 -0.00011 -0.00011 3.12202 D22 -3.06572 -0.00001 0.00002 -0.00058 -0.00056 -3.06627 D23 0.05238 0.00000 0.00002 -0.00022 -0.00020 0.05218 D24 -1.65030 0.00000 0.00006 0.00078 0.00084 -1.64946 D25 0.44236 0.00001 0.00006 0.00089 0.00094 0.44331 D26 2.56273 0.00000 0.00006 0.00080 0.00086 2.56359 D27 1.41846 0.00000 0.00003 0.00089 0.00093 1.41939 D28 -2.77206 0.00001 0.00003 0.00100 0.00103 -2.77103 D29 -0.65170 0.00001 0.00004 0.00091 0.00095 -0.65075 D30 -0.00296 0.00000 0.00000 0.00009 0.00010 -0.00287 D31 3.13301 0.00001 0.00000 0.00027 0.00027 3.13328 D32 -3.12047 -0.00001 0.00001 -0.00028 -0.00027 -3.12074 D33 0.01550 0.00000 0.00000 -0.00010 -0.00010 0.01540 D34 -0.00149 0.00001 0.00000 0.00023 0.00023 -0.00125 D35 3.12755 0.00000 0.00000 0.00014 0.00013 3.12769 D36 -3.13747 0.00000 0.00000 0.00006 0.00006 -3.13741 D37 -0.00843 0.00000 0.00000 -0.00004 -0.00004 -0.00847 D38 1.20228 0.00000 0.00007 -0.00015 -0.00008 1.20220 D39 -1.59542 -0.00001 0.00006 -0.00062 -0.00056 -1.59598 D40 -0.91657 0.00001 0.00007 -0.00012 -0.00006 -0.91663 D41 2.56892 0.00000 0.00006 -0.00060 -0.00054 2.56838 D42 -2.97013 0.00000 0.00006 -0.00017 -0.00011 -2.97023 D43 0.51537 -0.00001 0.00006 -0.00065 -0.00059 0.51478 D44 -1.61120 -0.00002 0.00010 -0.00168 -0.00159 -1.61279 D45 1.46752 -0.00003 0.00006 -0.00182 -0.00175 1.46577 D46 1.16978 -0.00001 0.00010 -0.00119 -0.00109 1.16870 D47 -2.03468 -0.00002 0.00007 -0.00132 -0.00125 -2.03593 D48 3.07957 0.00002 0.00001 0.00192 0.00193 3.08150 D49 -0.08900 -0.00001 -0.00001 -0.00090 -0.00091 -0.08992 D50 0.30481 0.00002 0.00001 0.00143 0.00144 0.30626 D51 -2.86376 -0.00001 -0.00001 -0.00139 -0.00140 -2.86516 D52 3.09284 0.00000 -0.00007 -0.00023 -0.00029 3.09255 D53 -0.02641 0.00000 0.00000 -0.00001 -0.00001 -0.02642 D54 0.01392 0.00000 -0.00004 -0.00010 -0.00014 0.01378 D55 -3.10533 0.00000 0.00003 0.00011 0.00014 -3.10519 D56 -3.08813 0.00000 -0.00006 -0.00015 -0.00021 -3.08834 D57 0.04844 0.00001 0.00001 0.00024 0.00025 0.04868 D58 -0.00887 -0.00001 -0.00010 -0.00029 -0.00039 -0.00926 D59 3.12770 0.00000 -0.00002 0.00010 0.00007 3.12777 D60 -0.00884 0.00001 0.00010 0.00016 0.00027 -0.00858 D61 -3.13689 -0.00001 0.00003 -0.00025 -0.00022 -3.13711 D62 3.11001 0.00000 0.00003 -0.00006 -0.00003 3.10998 D63 -0.01804 -0.00001 -0.00004 -0.00047 -0.00051 -0.01856 D64 -0.00135 0.00000 -0.00003 0.00016 0.00013 -0.00122 D65 3.12570 -0.00001 -0.00019 -0.00004 -0.00023 3.12547 D66 3.12672 0.00001 0.00004 0.00057 0.00061 3.12733 D67 -0.02942 0.00001 -0.00012 0.00037 0.00025 -0.02916 D68 0.00647 -0.00001 -0.00010 -0.00056 -0.00066 0.00582 D69 -3.13564 -0.00001 0.00008 -0.00047 -0.00039 -3.13603 D70 -3.12048 -0.00001 0.00006 -0.00037 -0.00031 -3.12079 D71 0.02059 0.00000 0.00024 -0.00028 -0.00004 0.02055 D72 -1.35288 -0.00003 0.00025 -0.00569 -0.00544 -1.35832 D73 0.73200 -0.00004 0.00034 -0.00587 -0.00552 0.72647 D74 2.83851 -0.00004 0.00026 -0.00588 -0.00562 2.83289 D75 1.77376 -0.00004 0.00009 -0.00589 -0.00580 1.76796 D76 -2.42455 -0.00004 0.00018 -0.00607 -0.00589 -2.43044 D77 -0.31803 -0.00005 0.00010 -0.00608 -0.00598 -0.32402 D78 -0.00138 0.00002 0.00017 0.00063 0.00079 -0.00059 D79 -3.13786 0.00001 0.00009 0.00023 0.00033 -3.13753 D80 3.14073 0.00001 -0.00001 0.00054 0.00053 3.14126 D81 0.00426 0.00000 -0.00009 0.00015 0.00006 0.00432 D82 0.67006 -0.00002 -0.00007 -0.00169 -0.00177 0.66829 D83 2.79366 0.00001 -0.00009 -0.00118 -0.00128 2.79239 D84 -1.42072 -0.00004 0.00001 -0.00202 -0.00202 -1.42273 D85 -2.44461 0.00001 -0.00005 0.00112 0.00107 -2.44355 D86 -0.32101 0.00005 -0.00007 0.00163 0.00156 -0.31945 D87 1.74780 -0.00001 0.00003 0.00079 0.00082 1.74861 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.015505 0.001800 NO RMS Displacement 0.002403 0.001200 NO Predicted change in Energy=-2.212722D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000060 -0.006014 -0.002900 2 8 0 -0.001571 -0.003856 1.419717 3 6 0 1.271495 -0.001594 1.959890 4 6 0 1.730284 -1.218357 2.476020 5 6 0 2.996021 -1.298347 3.059275 6 6 0 3.782876 -0.144904 3.112944 7 6 0 3.322659 1.065717 2.602277 8 6 0 2.057066 1.139020 2.021787 9 1 0 1.665094 2.071604 1.626217 10 1 0 3.944463 1.952824 2.659642 11 1 0 4.759185 -0.212068 3.585320 12 6 0 3.453563 -2.587821 3.697852 13 7 0 3.186019 -2.595445 5.142704 14 6 0 1.811751 -2.657597 5.530189 15 6 0 1.090576 -1.486319 5.766464 16 6 0 -0.260190 -1.554691 6.085773 17 6 0 -0.919931 -2.784515 6.165973 18 6 0 -0.188393 -3.946660 5.915571 19 6 0 1.165507 -3.888431 5.600507 20 1 0 1.732144 -4.793890 5.402299 21 1 0 -0.685898 -4.911773 5.968209 22 6 0 -2.380738 -2.848191 6.533511 23 1 0 -2.519149 -2.718736 7.612586 24 1 0 -2.949193 -2.058276 6.034012 25 1 0 -2.818438 -3.810595 6.256231 26 1 0 -0.816245 -0.637483 6.264355 27 1 0 1.594977 -0.527376 5.675949 28 6 0 4.173006 -2.137575 5.986576 29 6 0 3.826598 -2.086743 7.462045 30 1 0 3.219583 -2.940825 7.770525 31 1 0 4.762602 -2.061846 8.019509 32 1 0 3.258569 -1.178505 7.685316 33 8 0 5.277372 -1.820087 5.575834 34 1 0 2.931384 -3.439252 3.255121 35 1 0 4.529650 -2.716819 3.576848 36 8 0 0.933224 -2.316656 2.418638 37 1 0 0.061417 -2.004927 2.120499 38 1 0 -1.043979 -0.032854 -0.319105 39 1 0 0.477399 0.899077 -0.393650 40 1 0 0.530066 -0.884595 -0.390305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422619 0.000000 3 C 2.338678 1.382928 0.000000 4 C 3.257132 2.364341 1.399067 0.000000 5 C 4.474767 3.653685 2.421612 1.395949 0.000000 6 C 4.902895 4.148368 2.767147 2.402313 1.397302 7 C 4.356146 3.686861 2.399810 2.787219 2.429885 8 C 3.105194 2.430359 1.386346 2.422878 2.810477 9 H 3.121419 2.669823 2.136448 3.398567 3.896357 10 H 5.146400 4.575718 3.384399 3.872039 3.410185 11 H 5.963907 5.234309 3.853609 3.378965 2.136697 12 C 5.682324 4.879009 3.804012 2.517538 1.509924 13 N 6.582818 5.544159 4.530317 3.335677 2.461552 14 C 6.397549 5.217898 4.482551 3.377277 3.058672 15 C 6.055275 4.720667 4.089884 3.362746 3.315860 16 C 6.287925 4.923825 4.667020 4.135871 4.452899 17 C 6.827974 5.576952 5.498921 4.805440 5.214878 18 C 7.112837 5.982751 5.774273 4.791187 5.031151 19 C 6.915915 5.825032 5.326615 4.148577 4.064133 20 H 7.425662 6.466154 5.918486 4.620341 4.393855 21 H 7.758285 6.726421 6.633843 5.628024 5.922438 22 C 7.514670 6.316769 6.508451 6.001675 6.586492 23 H 8.467603 7.215290 7.328358 6.833238 7.291588 24 H 7.025203 5.848148 6.216319 5.938206 6.691198 25 H 7.848236 6.768889 7.049439 6.457598 7.095058 26 H 6.351645 4.953352 4.826120 4.601490 5.024206 27 H 5.921595 4.575866 3.766986 3.276479 3.066644 28 C 7.604725 6.544926 5.403275 4.374455 3.264764 29 C 8.642809 7.450035 6.414835 5.478054 4.549264 30 H 8.910968 7.702881 6.796882 5.763392 4.994355 31 H 9.553452 8.395828 7.290504 6.374692 5.320494 32 H 8.432204 7.160032 6.173661 5.428998 4.635035 33 O 7.890781 6.959831 5.694648 4.748975 3.436546 34 H 5.567332 4.875744 4.031172 2.642351 2.150816 35 H 6.378191 5.704853 4.539005 3.360604 2.152199 36 O 3.474756 2.687141 2.384196 1.358256 2.387991 37 H 2.916892 2.121166 2.345939 1.878884 3.161085 38 H 1.091088 2.027549 3.249032 4.112745 5.416320 39 H 1.095373 2.081586 2.642148 3.779980 4.805708 40 H 1.096823 2.081951 2.617790 3.125338 4.260485 6 7 8 9 10 6 C 0.000000 7 C 1.392187 0.000000 8 C 2.411950 1.394298 0.000000 9 H 3.407091 2.170720 1.086200 0.000000 10 H 2.152221 1.084845 2.152069 2.505513 0.000000 11 H 1.086660 2.159332 3.401694 4.315859 2.491467 12 C 2.533458 3.816512 4.318420 5.403753 4.683622 13 N 3.237486 4.458312 4.996087 6.038232 5.237135 14 C 4.005251 4.971778 5.175265 6.134155 5.834765 15 C 4.011115 4.637582 4.674305 5.489130 5.442860 16 C 5.212637 5.642525 5.398309 6.061714 6.459112 17 C 6.197171 6.747132 6.436686 7.132576 7.641928 18 C 6.170822 6.959118 6.787325 7.619283 7.904775 19 C 5.201210 6.179504 6.235173 7.180988 7.105740 20 H 5.573125 6.686169 6.836144 7.835707 7.611482 21 H 7.130605 7.945339 7.727238 8.552639 8.916813 22 C 7.549714 7.956257 7.479814 8.040814 8.835427 23 H 8.160081 8.576247 8.190304 8.734522 9.387940 24 H 7.583824 7.802068 7.168214 7.601067 8.660126 25 H 8.178929 8.651177 8.136323 8.725787 9.585889 26 H 5.596958 5.782926 5.423216 5.916800 6.509069 27 H 3.391486 3.869146 4.042685 4.812478 4.557365 28 C 3.518622 4.736840 5.561729 6.558929 5.277507 29 C 4.763121 5.814577 6.567587 7.484707 6.276549 30 H 5.461458 6.540167 7.144548 8.080433 7.112972 31 H 5.358069 6.418839 7.316976 8.219133 6.746488 32 H 4.716971 5.556791 6.236193 7.057979 5.960962 33 O 3.332504 4.581573 5.635418 6.617650 4.951331 34 H 3.405581 4.568813 4.821424 5.884417 5.518642 35 H 2.718019 4.088299 4.837290 5.910976 4.794713 36 O 3.649532 4.145307 3.655436 4.518893 5.230114 37 H 4.277136 4.505182 3.725153 4.408424 5.570683 38 H 5.923685 5.367388 4.058268 3.943615 6.140065 39 H 4.930748 4.135076 2.896076 2.620172 4.738513 40 H 4.837424 4.534075 3.499276 3.754166 5.386207 11 12 13 14 15 11 H 0.000000 12 C 2.713212 0.000000 13 N 3.252812 1.469433 0.000000 14 C 4.295404 2.461275 1.429203 0.000000 15 C 4.454190 3.328088 2.451555 1.395640 0.000000 16 C 5.766197 4.534477 3.721412 2.412056 1.389676 17 C 6.747564 5.025710 4.235760 2.807565 2.426326 18 C 6.622369 4.475328 3.716149 2.410556 2.776917 19 C 5.521879 3.247596 2.442103 1.391951 2.409003 20 H 5.784245 3.276456 2.648453 2.141598 3.388842 21 H 7.577224 5.262168 4.586783 3.392849 3.863974 22 C 8.162076 6.492136 5.743433 4.315084 3.806977 23 H 8.687717 7.142519 6.218076 4.805915 4.237586 24 H 8.296004 6.836180 6.222846 4.824896 4.088820 25 H 8.803609 6.883202 6.226559 4.826509 4.574114 26 H 6.200292 5.349955 4.594544 3.395029 2.145782 27 H 3.805570 3.407733 2.663208 2.146178 1.087284 28 C 3.133244 2.441019 1.376919 2.460535 3.158158 29 C 4.406032 3.815675 2.459362 2.849131 3.274343 30 H 5.228043 4.094633 2.650633 2.661073 3.265657 31 H 4.804552 4.546092 3.323605 3.906297 4.346403 32 H 4.471669 4.233682 2.911677 2.987569 2.911519 33 O 2.610822 2.728097 2.272122 3.565675 4.204403 34 H 3.723521 1.092528 2.083223 2.653393 3.675509 35 H 2.515261 1.090525 2.066877 3.347540 4.258613 36 O 4.519780 2.839371 3.545891 3.251123 3.452848 37 H 5.237277 3.786089 4.386978 3.887883 3.823765 38 H 6.996668 6.549174 7.368250 7.018455 6.610827 39 H 5.949835 6.144624 7.085163 7.037208 6.634238 40 H 5.843230 5.306680 6.371443 6.311775 6.211445 16 17 18 19 20 16 C 0.000000 17 C 1.397912 0.000000 18 C 2.399092 1.395863 0.000000 19 C 2.777488 2.426404 1.391295 0.000000 20 H 3.863799 3.413838 2.160951 1.086379 0.000000 21 H 3.386009 2.149212 1.087072 2.147123 2.486177 22 C 2.523953 1.507679 2.528807 3.811621 4.688410 23 H 2.964635 2.157432 3.133702 4.358135 5.221602 24 H 2.736242 2.159338 3.346946 4.524175 5.458715 25 H 3.415083 2.159934 2.655504 4.038298 4.733272 26 H 1.087363 2.151784 3.386223 3.864803 4.951075 27 H 2.159856 3.414611 3.863850 3.389222 4.277481 28 C 4.472451 5.136995 4.722248 3.501370 3.654476 29 C 4.345002 4.969530 4.687326 3.713867 3.994739 30 H 4.107137 4.442364 4.008348 3.134671 3.354820 31 H 5.406013 6.020717 5.700126 4.703942 4.847425 32 H 3.883519 4.727318 4.761957 4.008870 4.540171 33 O 5.567321 6.299600 5.874719 4.602835 4.630579 34 H 4.663722 4.871793 4.131399 2.970003 2.807773 35 H 5.530625 6.033746 5.407593 4.096990 3.933514 36 O 3.930993 4.206614 4.017895 3.556504 3.959443 37 H 4.003690 4.235170 4.270281 4.108170 4.619508 38 H 6.629688 7.045797 7.410876 7.401966 7.944103 39 H 6.967635 7.651800 7.983152 7.702185 8.220540 40 H 6.558439 6.978322 7.046737 6.731764 7.090969 21 22 23 24 25 21 H 0.000000 22 C 2.729547 0.000000 23 H 3.297605 1.095591 0.000000 24 H 3.642703 1.093895 1.764382 0.000000 25 H 2.417287 1.093018 1.766757 1.771187 0.000000 26 H 4.286520 2.721638 3.008193 2.573165 3.751997 27 H 4.950833 4.682725 5.047640 4.808467 5.531229 28 C 5.595128 6.614807 6.911338 7.122798 7.193886 29 C 5.529463 6.322421 6.378918 6.924698 6.970090 30 H 4.731359 5.736060 5.745200 6.469016 6.285482 31 H 6.481980 7.338518 7.322636 7.963291 7.977433 32 H 5.696014 5.993021 5.979936 6.483604 6.774969 33 O 6.728527 7.785936 8.108124 8.242757 8.364640 34 H 4.755407 6.270234 7.015337 6.649099 6.496538 35 H 6.143157 7.517485 8.122362 7.899647 7.897457 36 O 4.685685 5.310090 6.249612 5.311389 5.570812 37 H 4.879867 5.113696 6.109981 4.937833 5.353342 38 H 7.966328 7.528040 8.503047 6.935003 7.788136 39 H 8.694395 8.378337 9.282656 7.861444 8.790021 40 H 7.624135 7.763229 8.758314 7.399637 7.996899 26 27 28 29 30 26 H 0.000000 27 H 2.484419 0.000000 28 C 5.217285 3.055399 0.000000 29 C 5.009072 3.256055 1.516440 0.000000 30 H 4.884858 3.584875 2.176396 1.092284 0.000000 31 H 6.019378 4.228560 2.118059 1.089720 1.793183 32 H 4.349247 2.688692 2.154467 1.094260 1.764810 33 O 6.245381 3.903992 1.220300 2.394502 3.210485 34 H 5.563283 4.015646 3.270601 4.508757 4.551962 35 H 6.334424 4.220449 2.503899 3.998254 4.399248 36 O 4.546406 3.774853 4.822700 5.818971 5.853180 37 H 4.451037 4.144417 5.645291 6.535701 6.540084 38 H 6.615087 6.568813 8.450348 9.406767 9.595642 39 H 6.954392 6.334334 7.974086 9.046779 9.429643 40 H 6.793977 6.169367 7.450207 8.600679 8.835198 31 32 33 34 35 31 H 0.000000 32 H 1.775976 0.000000 33 O 2.508980 2.989499 0.000000 34 H 5.286776 4.984442 3.675740 0.000000 35 H 4.496720 4.567447 2.314987 1.783220 0.000000 36 O 6.789611 5.868605 5.393152 2.439789 3.799455 37 H 7.543388 6.470854 6.259369 3.403141 4.753193 38 H 10.361740 9.159432 8.826323 6.338939 7.310776 39 H 9.895013 8.793234 8.128243 6.177109 6.727577 40 H 9.488164 8.529172 7.681594 5.057839 5.923852 36 37 38 39 40 36 O 0.000000 37 H 0.972682 0.000000 38 H 4.076802 3.326054 0.000000 39 H 4.296240 3.863577 1.785677 0.000000 40 H 3.178600 2.789071 1.791130 1.784453 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.305123 2.035720 0.504390 2 8 0 -3.089834 1.853014 -0.212226 3 6 0 -2.700517 0.527950 -0.283827 4 6 0 -1.657568 0.139456 0.563945 5 6 0 -1.188594 -1.175131 0.539465 6 6 0 -1.781544 -2.081465 -0.343383 7 6 0 -2.816576 -1.691611 -1.188904 8 6 0 -3.279746 -0.376807 -1.160105 9 1 0 -4.076837 -0.039288 -1.816274 10 1 0 -3.259788 -2.407150 -1.873343 11 1 0 -1.397762 -3.097776 -0.368916 12 6 0 -0.003393 -1.570430 1.387349 13 7 0 1.250860 -1.492711 0.625743 14 6 0 1.691229 -0.181418 0.266289 15 6 0 1.329734 0.373315 -0.962289 16 6 0 1.713703 1.670922 -1.278492 17 6 0 2.453368 2.442832 -0.377820 18 6 0 2.797494 1.878731 0.851732 19 6 0 2.422209 0.578572 1.174920 20 1 0 2.687852 0.142746 2.133935 21 1 0 3.368012 2.465880 1.566918 22 6 0 2.882318 3.842176 -0.739667 23 1 0 3.745921 3.825194 -1.413627 24 1 0 2.079824 4.382412 -1.250308 25 1 0 3.166011 4.412743 0.148398 26 1 0 1.424629 2.097595 -2.235960 27 1 0 0.729627 -0.215073 -1.652114 28 6 0 1.680952 -2.623905 -0.031011 29 6 0 2.935663 -2.478672 -0.870178 30 1 0 3.673809 -1.828563 -0.395224 31 1 0 3.346985 -3.476129 -1.023091 32 1 0 2.690093 -2.045013 -1.844364 33 8 0 1.104172 -3.693514 0.080319 34 1 0 0.086358 -0.907093 2.250799 35 1 0 -0.100652 -2.601735 1.728222 36 8 0 -1.095653 1.050416 1.400165 37 1 0 -1.462424 1.914947 1.146835 38 1 0 -4.503121 3.108568 0.520685 39 1 0 -5.132649 1.518493 0.006877 40 1 0 -4.213052 1.657468 1.529802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3757645 0.2805375 0.1871416 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1702.4766890685 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.42D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/263712/Gau-14397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 0.000011 -0.000156 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -939.283099808 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017057 -0.000025206 -0.000112715 2 8 -0.000012080 0.000032973 0.000090305 3 6 0.000010921 0.000002581 -0.000002753 4 6 0.000016020 -0.000001878 0.000009247 5 6 0.000002731 -0.000000433 -0.000001556 6 6 -0.000001340 -0.000017179 -0.000013065 7 6 0.000016375 -0.000008269 -0.000003480 8 6 0.000004188 -0.000005730 0.000008762 9 1 0.000012771 -0.000003457 -0.000004715 10 1 0.000010224 -0.000007986 -0.000000125 11 1 0.000008667 -0.000011004 0.000005301 12 6 -0.000011823 -0.000022698 0.000018120 13 7 -0.000038167 0.000049038 -0.000012068 14 6 0.000004196 0.000076054 0.000005272 15 6 0.000074018 -0.000012225 0.000001595 16 6 -0.000063388 -0.000101068 -0.000039033 17 6 -0.000011237 0.000220912 0.000002067 18 6 0.000096969 -0.000069642 0.000016549 19 6 -0.000064264 -0.000023349 0.000017686 20 1 -0.000007617 -0.000006080 -0.000000871 21 1 -0.000004014 0.000010118 -0.000001228 22 6 -0.000026457 -0.000004973 -0.000005371 23 1 -0.000009649 -0.000027598 0.000038133 24 1 -0.000006323 0.000055768 0.000020178 25 1 -0.000012482 0.000004137 -0.000033423 26 1 -0.000000241 0.000018333 -0.000003473 27 1 -0.000003751 -0.000006249 -0.000004417 28 6 0.000106655 -0.000269112 0.000039695 29 6 -0.000050873 0.000043360 -0.000029526 30 1 -0.000005464 0.000005428 -0.000009817 31 1 -0.000000150 0.000009528 -0.000001509 32 1 0.000003397 0.000007055 0.000032755 33 8 -0.000053814 0.000099285 -0.000031292 34 1 -0.000002142 -0.000011005 -0.000002153 35 1 -0.000000753 -0.000005352 0.000006423 36 8 -0.000001886 0.000001486 -0.000010848 37 1 -0.000011547 -0.000001025 -0.000000959 38 1 0.000010249 0.000004532 0.000003598 39 1 0.000003842 -0.000004327 0.000013270 40 1 0.000001182 0.000005258 -0.000004560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269112 RMS 0.000044808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000099160 RMS 0.000021298 Search for a local minimum. Step number 3 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.25D-06 DEPred=-2.21D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 5.0454D-01 4.7249D-02 Trust test= 1.47D+00 RLast= 1.57D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00316 0.00549 0.00638 0.00775 0.01273 Eigenvalues --- 0.01408 0.01504 0.01525 0.01534 0.01689 Eigenvalues --- 0.01908 0.01917 0.01992 0.02126 0.02136 Eigenvalues --- 0.02139 0.02144 0.02153 0.02160 0.02168 Eigenvalues --- 0.02177 0.02179 0.02184 0.02191 0.02196 Eigenvalues --- 0.02201 0.02223 0.02242 0.02302 0.05207 Eigenvalues --- 0.06552 0.07105 0.07109 0.07194 0.07518 Eigenvalues --- 0.09766 0.10177 0.10612 0.13121 0.15729 Eigenvalues --- 0.15992 0.15996 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16900 0.22052 0.22071 0.22139 0.22935 Eigenvalues --- 0.23461 0.23621 0.23861 0.24051 0.24374 Eigenvalues --- 0.24899 0.24939 0.24972 0.24993 0.24998 Eigenvalues --- 0.24999 0.25000 0.25456 0.30724 0.31357 Eigenvalues --- 0.31686 0.33016 0.33121 0.34029 0.34184 Eigenvalues --- 0.34375 0.34446 0.34522 0.34685 0.34749 Eigenvalues --- 0.34814 0.35082 0.35115 0.35139 0.35191 Eigenvalues --- 0.35211 0.35255 0.35415 0.35664 0.35884 Eigenvalues --- 0.41137 0.42176 0.42244 0.42458 0.42602 Eigenvalues --- 0.42750 0.45904 0.46023 0.46441 0.46458 Eigenvalues --- 0.46613 0.47065 0.47497 0.47618 0.48595 Eigenvalues --- 0.49769 0.52837 0.53351 0.95248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.58412927D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96514 -0.00325 0.03812 Iteration 1 RMS(Cart)= 0.00373348 RMS(Int)= 0.00001966 Iteration 2 RMS(Cart)= 0.00002050 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68836 0.00009 -0.00009 0.00040 0.00031 2.68867 R2 2.06186 -0.00001 0.00000 -0.00005 -0.00005 2.06181 R3 2.06996 -0.00001 0.00000 -0.00007 -0.00007 2.06988 R4 2.07269 0.00000 0.00000 -0.00012 -0.00012 2.07257 R5 2.61336 0.00001 0.00000 0.00000 0.00000 2.61336 R6 2.64385 0.00001 0.00000 0.00003 0.00003 2.64388 R7 2.61981 0.00000 0.00000 0.00000 0.00000 2.61982 R8 2.63796 0.00000 0.00000 -0.00002 -0.00002 2.63794 R9 2.56673 0.00001 0.00000 -0.00005 -0.00005 2.56668 R10 2.64052 -0.00001 0.00000 0.00001 0.00001 2.64053 R11 2.85334 0.00000 0.00000 -0.00003 -0.00003 2.85331 R12 2.63085 0.00000 0.00000 -0.00002 -0.00002 2.63083 R13 2.05349 0.00001 0.00000 0.00004 0.00004 2.05353 R14 2.63484 0.00000 0.00000 0.00000 0.00000 2.63484 R15 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R16 2.05262 0.00000 0.00000 0.00000 0.00000 2.05262 R17 2.77683 -0.00001 0.00000 -0.00009 -0.00009 2.77674 R18 2.06458 0.00000 0.00000 0.00003 0.00003 2.06461 R19 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06079 R20 2.70080 -0.00002 0.00000 -0.00004 -0.00004 2.70076 R21 2.60200 -0.00002 0.00000 0.00002 0.00001 2.60201 R22 2.63738 -0.00003 -0.00005 -0.00021 -0.00026 2.63712 R23 2.63041 0.00002 0.00005 0.00033 0.00038 2.63079 R24 2.62611 0.00005 0.00005 0.00027 0.00032 2.62643 R25 2.05467 -0.00001 0.00000 -0.00003 -0.00004 2.05463 R26 2.64167 -0.00008 0.00017 -0.00051 -0.00033 2.64134 R27 2.05482 0.00001 -0.00001 0.00015 0.00015 2.05497 R28 2.63780 0.00010 -0.00011 0.00045 0.00034 2.63814 R29 2.84910 0.00004 0.00004 -0.00048 -0.00044 2.84866 R30 2.62917 -0.00006 0.00000 -0.00021 -0.00021 2.62896 R31 2.05427 0.00000 0.00001 -0.00002 -0.00001 2.05426 R32 2.05296 0.00001 0.00000 -0.00001 -0.00001 2.05295 R33 2.07037 0.00003 0.00077 0.00001 0.00078 2.07115 R34 2.06716 0.00002 0.00079 0.00001 0.00080 2.06796 R35 2.06550 0.00002 0.00089 -0.00019 0.00070 2.06621 R36 2.86566 0.00000 0.00000 -0.00017 -0.00017 2.86548 R37 2.30603 -0.00001 0.00000 -0.00002 -0.00002 2.30601 R38 2.06412 -0.00001 0.00008 -0.00016 -0.00007 2.06404 R39 2.05927 0.00000 0.00000 0.00011 0.00011 2.05938 R40 2.06785 0.00001 -0.00009 0.00017 0.00007 2.06792 R41 1.83810 0.00001 0.00000 0.00001 0.00001 1.83811 A1 1.86380 0.00000 0.00001 -0.00026 -0.00026 1.86354 A2 1.93471 -0.00002 0.00004 -0.00021 -0.00017 1.93454 A3 1.93364 0.00001 -0.00006 -0.00071 -0.00077 1.93287 A4 1.91133 0.00000 0.00000 0.00043 0.00044 1.91176 A5 1.91810 0.00000 0.00000 0.00038 0.00038 1.91849 A6 1.90202 0.00000 0.00000 0.00037 0.00038 1.90240 A7 1.97102 -0.00002 0.00001 -0.00055 -0.00054 1.97048 A8 2.03147 0.00000 0.00000 0.00004 0.00005 2.03151 A9 2.14173 0.00000 0.00000 -0.00002 -0.00002 2.14171 A10 2.10977 0.00000 0.00000 -0.00002 -0.00002 2.10975 A11 2.09591 0.00000 0.00000 0.00001 0.00001 2.09592 A12 2.08889 -0.00001 0.00000 -0.00009 -0.00009 2.08880 A13 2.09833 0.00001 0.00000 0.00008 0.00008 2.09841 A14 2.07070 0.00000 0.00000 -0.00001 -0.00001 2.07069 A15 2.09485 0.00003 0.00000 0.00012 0.00013 2.09498 A16 2.11539 -0.00003 0.00000 -0.00010 -0.00010 2.11529 A17 2.11482 0.00001 0.00000 0.00002 0.00002 2.11484 A18 2.06192 0.00000 0.00000 0.00001 0.00001 2.06192 A19 2.10622 0.00000 0.00000 -0.00003 -0.00003 2.10619 A20 2.09265 0.00000 0.00000 -0.00001 -0.00001 2.09264 A21 2.09695 0.00000 0.00000 0.00002 0.00002 2.09697 A22 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A23 2.08251 0.00000 0.00000 0.00001 0.00001 2.08253 A24 2.07790 0.00000 0.00000 -0.00001 -0.00001 2.07789 A25 2.12270 0.00000 0.00000 0.00000 0.00000 2.12270 A26 1.94454 0.00000 -0.00001 -0.00002 -0.00003 1.94451 A27 1.92765 0.00001 0.00001 0.00010 0.00010 1.92775 A28 1.93168 -0.00001 0.00000 -0.00018 -0.00018 1.93150 A29 1.88325 0.00001 0.00000 0.00031 0.00031 1.88356 A30 1.86309 -0.00001 0.00000 -0.00018 -0.00018 1.86291 A31 1.91185 0.00000 0.00000 -0.00002 -0.00002 1.91182 A32 2.02849 0.00004 -0.00001 0.00009 0.00008 2.02858 A33 2.06052 -0.00003 0.00000 -0.00006 -0.00006 2.06046 A34 2.13833 -0.00001 0.00000 0.00000 0.00001 2.13834 A35 2.10166 0.00002 0.00001 -0.00022 -0.00020 2.10145 A36 2.09275 -0.00002 -0.00002 0.00022 0.00021 2.09296 A37 2.08707 0.00000 0.00000 -0.00001 -0.00001 2.08706 A38 2.09425 0.00000 0.00000 -0.00034 -0.00034 2.09391 A39 2.07872 0.00000 0.00001 -0.00005 -0.00005 2.07868 A40 2.10999 0.00000 -0.00001 0.00038 0.00038 2.11036 A41 2.11204 0.00001 -0.00004 0.00048 0.00044 2.11247 A42 2.08667 -0.00001 -0.00001 -0.00033 -0.00034 2.08633 A43 2.08440 0.00000 0.00005 -0.00014 -0.00009 2.08431 A44 2.06556 -0.00002 0.00003 -0.00015 -0.00012 2.06544 A45 2.10414 0.00007 -0.00006 0.00111 0.00104 2.10519 A46 2.11338 -0.00005 0.00004 -0.00097 -0.00093 2.11245 A47 2.11270 0.00001 -0.00002 -0.00021 -0.00022 2.11248 A48 2.08360 0.00000 -0.00003 0.00020 0.00018 2.08378 A49 2.08688 -0.00001 0.00004 0.00000 0.00005 2.08693 A50 2.09467 0.00000 0.00003 0.00022 0.00025 2.09493 A51 2.07787 0.00000 -0.00001 0.00005 0.00004 2.07791 A52 2.11063 0.00000 -0.00002 -0.00027 -0.00029 2.11034 A53 1.93641 0.00001 -0.00009 -0.00024 -0.00033 1.93608 A54 1.94088 0.00001 -0.00015 -0.00061 -0.00075 1.94012 A55 1.94265 -0.00002 -0.00029 -0.00020 -0.00048 1.94217 A56 1.87420 0.00000 0.00018 0.00041 0.00059 1.87479 A57 1.87896 0.00000 0.00018 0.00025 0.00044 1.87940 A58 1.88797 0.00001 0.00018 0.00045 0.00063 1.88860 A59 2.03054 0.00000 0.00000 -0.00001 -0.00001 2.03052 A60 2.12814 -0.00002 0.00000 0.00012 0.00011 2.12826 A61 2.12411 0.00003 0.00000 0.00003 0.00002 2.12413 A62 1.95576 -0.00001 -0.00006 0.00034 0.00027 1.95603 A63 1.87790 -0.00001 0.00000 -0.00005 -0.00005 1.87785 A64 1.92296 0.00004 -0.00004 0.00023 0.00019 1.92315 A65 1.92915 0.00001 0.00000 0.00027 0.00027 1.92941 A66 1.87853 -0.00001 -0.00001 0.00006 0.00005 1.87858 A67 1.89920 -0.00002 0.00011 -0.00089 -0.00078 1.89842 A68 1.85435 0.00001 0.00000 -0.00009 -0.00009 1.85426 D1 3.11749 0.00000 -0.00001 -0.00034 -0.00035 3.11714 D2 -1.08487 -0.00001 0.00002 -0.00009 -0.00007 -1.08493 D3 1.02907 0.00000 0.00002 -0.00024 -0.00022 1.02885 D4 -1.80822 0.00001 -0.00005 0.00154 0.00149 -1.80673 D5 1.35587 0.00001 -0.00004 0.00134 0.00130 1.35717 D6 -3.12347 -0.00001 0.00002 -0.00046 -0.00044 -3.12391 D7 0.00665 0.00000 0.00000 -0.00015 -0.00015 0.00650 D8 -0.00393 0.00000 0.00001 -0.00027 -0.00026 -0.00419 D9 3.12619 0.00000 -0.00001 0.00004 0.00004 3.12622 D10 3.12274 0.00001 0.00000 0.00014 0.00014 3.12288 D11 -0.00653 0.00000 0.00000 0.00008 0.00008 -0.00645 D12 0.00464 0.00000 0.00000 -0.00006 -0.00006 0.00458 D13 -3.12463 0.00000 0.00000 -0.00012 -0.00012 -3.12475 D14 -0.00018 0.00000 -0.00002 0.00046 0.00044 0.00026 D15 3.07052 0.00000 -0.00004 0.00063 0.00059 3.07111 D16 -3.13023 -0.00001 0.00000 0.00015 0.00014 -3.13009 D17 -0.05954 -0.00001 -0.00003 0.00032 0.00029 -0.05924 D18 -0.15351 0.00000 -0.00002 -0.00002 -0.00004 -0.15354 D19 2.97660 0.00000 -0.00003 0.00029 0.00026 2.97685 D20 0.00356 0.00000 0.00001 -0.00033 -0.00031 0.00324 D21 3.12202 0.00000 0.00000 -0.00014 -0.00015 3.12187 D22 -3.06627 0.00000 0.00004 -0.00051 -0.00047 -3.06675 D23 0.05218 0.00000 0.00002 -0.00033 -0.00031 0.05188 D24 -1.64946 -0.00002 0.00002 -0.00005 -0.00003 -1.64949 D25 0.44331 0.00000 0.00001 0.00040 0.00041 0.44372 D26 2.56359 0.00000 0.00002 0.00031 0.00034 2.56393 D27 1.41939 -0.00001 0.00000 0.00013 0.00013 1.41952 D28 -2.77103 0.00000 -0.00001 0.00058 0.00057 -2.77046 D29 -0.65075 0.00000 0.00000 0.00049 0.00049 -0.65025 D30 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D31 3.13328 0.00000 -0.00001 0.00014 0.00013 3.13340 D32 -3.12074 0.00000 0.00001 -0.00019 -0.00017 -3.12091 D33 0.01540 0.00000 0.00001 -0.00005 -0.00004 0.01536 D34 -0.00125 0.00000 -0.00001 0.00020 0.00019 -0.00106 D35 3.12769 0.00000 -0.00001 0.00026 0.00025 3.12794 D36 -3.13741 0.00000 0.00000 0.00006 0.00006 -3.13735 D37 -0.00847 0.00000 0.00000 0.00012 0.00012 -0.00834 D38 1.20220 0.00001 0.00006 0.00054 0.00060 1.20280 D39 -1.59598 0.00002 0.00007 0.00043 0.00051 -1.59547 D40 -0.91663 0.00000 0.00006 0.00023 0.00029 -0.91634 D41 2.56838 0.00000 0.00007 0.00012 0.00019 2.56858 D42 -2.97023 0.00000 0.00006 0.00019 0.00025 -2.96998 D43 0.51478 0.00000 0.00007 0.00008 0.00015 0.51493 D44 -1.61279 -0.00001 0.00014 -0.00227 -0.00213 -1.61492 D45 1.46577 0.00000 0.00012 -0.00236 -0.00225 1.46352 D46 1.16870 -0.00002 0.00012 -0.00216 -0.00204 1.16666 D47 -2.03593 -0.00001 0.00010 -0.00226 -0.00216 -2.03809 D48 3.08150 -0.00003 -0.00006 -0.00151 -0.00157 3.07993 D49 -0.08992 0.00006 0.00002 0.00339 0.00341 -0.08651 D50 0.30626 -0.00003 -0.00004 -0.00165 -0.00169 0.30457 D51 -2.86516 0.00006 0.00004 0.00326 0.00329 -2.86187 D52 3.09255 0.00000 -0.00005 -0.00024 -0.00029 3.09226 D53 -0.02642 0.00000 0.00000 0.00010 0.00010 -0.02632 D54 0.01378 0.00000 -0.00003 -0.00015 -0.00018 0.01361 D55 -3.10519 0.00000 0.00002 0.00019 0.00021 -3.10497 D56 -3.08834 0.00000 -0.00005 -0.00006 -0.00011 -3.08846 D57 0.04868 0.00000 0.00000 0.00017 0.00017 0.04885 D58 -0.00926 0.00000 -0.00007 -0.00017 -0.00024 -0.00950 D59 3.12777 0.00000 -0.00002 0.00007 0.00004 3.12781 D60 -0.00858 0.00000 0.00008 0.00016 0.00024 -0.00834 D61 -3.13711 0.00000 0.00003 -0.00019 -0.00016 -3.13727 D62 3.10998 0.00000 0.00003 -0.00020 -0.00017 3.10981 D63 -0.01856 0.00000 -0.00002 -0.00054 -0.00056 -0.01912 D64 -0.00122 0.00000 -0.00003 0.00015 0.00011 -0.00111 D65 3.12547 0.00000 -0.00015 -0.00020 -0.00035 3.12512 D66 3.12733 0.00000 0.00001 0.00049 0.00050 3.12784 D67 -0.02916 0.00000 -0.00011 0.00015 0.00004 -0.02912 D68 0.00582 0.00000 -0.00006 -0.00047 -0.00053 0.00529 D69 -3.13603 0.00000 0.00008 -0.00045 -0.00037 -3.13640 D70 -3.12079 0.00000 0.00006 -0.00014 -0.00008 -3.12087 D71 0.02055 0.00000 0.00020 -0.00013 0.00007 0.02062 D72 -1.35832 -0.00004 0.00040 -0.01137 -0.01097 -1.36929 D73 0.72647 -0.00003 0.00048 -0.01142 -0.01094 0.71553 D74 2.83289 -0.00003 0.00042 -0.01140 -0.01098 2.82191 D75 1.76796 -0.00005 0.00028 -0.01172 -0.01144 1.75652 D76 -2.43044 -0.00004 0.00036 -0.01176 -0.01141 -2.44184 D77 -0.32402 -0.00003 0.00029 -0.01174 -0.01145 -0.33547 D78 -0.00059 0.00000 0.00011 0.00048 0.00060 0.00001 D79 -3.13753 0.00000 0.00007 0.00024 0.00031 -3.13722 D80 3.14126 0.00000 -0.00003 0.00047 0.00044 -3.14149 D81 0.00432 0.00000 -0.00008 0.00023 0.00015 0.00447 D82 0.66829 0.00005 0.00000 0.00204 0.00203 0.67033 D83 2.79239 0.00005 -0.00004 0.00255 0.00251 2.79490 D84 -1.42273 0.00004 0.00008 0.00158 0.00166 -1.42108 D85 -2.44355 -0.00004 -0.00008 -0.00285 -0.00294 -2.44648 D86 -0.31945 -0.00004 -0.00012 -0.00234 -0.00246 -0.32191 D87 1.74861 -0.00005 0.00000 -0.00331 -0.00331 1.74530 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.027758 0.001800 NO RMS Displacement 0.003734 0.001200 NO Predicted change in Energy=-2.440277D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001348 -0.007167 -0.003616 2 8 0 -0.001185 -0.002575 1.419157 3 6 0 1.271788 -0.000951 1.959555 4 6 0 1.729763 -1.217821 2.476198 5 6 0 2.995553 -1.298506 3.059213 6 6 0 3.783091 -0.145511 3.112610 7 6 0 3.323653 1.065245 2.601587 8 6 0 2.058143 1.139149 2.020993 9 1 0 1.666851 2.071809 1.624935 10 1 0 3.946030 1.951969 2.658641 11 1 0 4.759418 -0.213154 3.584934 12 6 0 3.452688 -2.588151 3.697698 13 7 0 3.185481 -2.595586 5.142566 14 6 0 1.811362 -2.657885 5.530482 15 6 0 1.091081 -1.486710 5.769168 16 6 0 -0.259825 -1.555288 6.088573 17 6 0 -0.920342 -2.784624 6.166751 18 6 0 -0.189407 -3.946923 5.914301 19 6 0 1.164250 -3.888608 5.598694 20 1 0 1.730211 -4.794079 5.398649 21 1 0 -0.687230 -4.911937 5.965627 22 6 0 -2.380758 -2.849487 6.534675 23 1 0 -2.517638 -2.733425 7.615885 24 1 0 -2.947271 -2.051337 6.045233 25 1 0 -2.820689 -3.807698 6.245206 26 1 0 -0.815239 -0.638003 6.269216 27 1 0 1.596049 -0.527952 5.680095 28 6 0 4.172684 -2.137521 5.986091 29 6 0 3.825970 -2.084484 7.461315 30 1 0 3.219832 -2.938542 7.771447 31 1 0 4.761916 -2.057112 8.018873 32 1 0 3.257223 -1.176304 7.683178 33 8 0 5.275811 -1.816696 5.574646 34 1 0 2.930405 -3.439488 3.254865 35 1 0 4.528753 -2.717269 3.576657 36 8 0 0.931913 -2.315534 2.419177 37 1 0 0.060369 -2.003182 2.120902 38 1 0 -1.042422 -0.033631 -0.320252 39 1 0 0.480151 0.896729 -0.395380 40 1 0 0.530990 -0.887142 -0.388324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422783 0.000000 3 C 2.338396 1.382929 0.000000 4 C 3.256160 2.364390 1.399083 0.000000 5 C 4.473672 3.653719 2.421624 1.395937 0.000000 6 C 4.902202 4.148369 2.767142 2.402296 1.397306 7 C 4.356015 3.686860 2.399819 2.787221 2.429895 8 C 3.105397 2.430344 1.386347 2.422881 2.810481 9 H 3.122215 2.669787 2.136441 3.398569 3.896361 10 H 5.146488 4.575705 3.384404 3.872040 3.410199 11 H 5.963166 5.234336 3.853628 3.378973 2.136724 12 C 5.680928 4.879159 3.804086 2.517606 1.509907 13 N 6.581930 5.544576 4.530553 3.335696 2.461472 14 C 6.397554 5.219099 4.483521 3.377735 3.058984 15 C 6.058184 4.724224 4.093078 3.365095 3.317573 16 C 6.291236 4.927601 4.670181 4.137825 4.454261 17 C 6.829144 5.578916 5.500434 4.806050 5.215321 18 C 7.111948 5.983279 5.774582 4.790800 5.030865 19 C 6.914030 5.824777 5.326235 4.147637 4.063405 20 H 7.422126 6.464720 5.917060 4.618479 4.392389 21 H 7.756466 6.726283 6.633562 5.627119 5.921740 22 C 7.516812 6.319477 6.510527 6.002495 6.587039 23 H 8.475528 7.224231 7.336228 6.837679 7.295034 24 H 7.032891 5.854692 6.220715 5.942003 6.693296 25 H 7.839369 6.761605 7.043188 6.451317 7.090505 26 H 6.357137 4.958783 4.830600 4.604369 5.026183 27 H 5.926116 4.580695 3.771643 3.280054 3.069427 28 C 7.603619 6.544926 5.403065 4.374135 3.264382 29 C 8.641075 7.449103 6.413604 5.476914 4.548170 30 H 8.910847 7.703664 6.797235 5.763753 4.994513 31 H 9.551210 8.394314 7.288630 6.373352 5.319187 32 H 8.429378 7.157711 6.171164 5.426555 4.632975 33 O 7.887418 6.957429 5.691925 4.746945 3.434458 34 H 5.565779 4.876106 4.031423 2.642663 2.150890 35 H 6.376550 5.704797 4.538856 3.360610 2.152054 36 O 3.473389 2.687097 2.384127 1.358230 2.388012 37 H 2.915670 2.121005 2.345740 1.878804 3.161061 38 H 1.091062 2.027482 3.248717 4.111867 5.415343 39 H 1.095336 2.081580 2.641635 3.778731 4.804219 40 H 1.096757 2.081503 2.616611 3.122802 4.257794 6 7 8 9 10 6 C 0.000000 7 C 1.392177 0.000000 8 C 2.411934 1.394298 0.000000 9 H 3.407075 2.170717 1.086198 0.000000 10 H 2.152222 1.084845 2.152066 2.505507 0.000000 11 H 1.086682 2.159327 3.401694 4.315857 2.491461 12 C 2.533374 3.816466 4.318433 5.403775 4.683558 13 N 3.237395 4.458402 4.996334 6.038588 5.237230 14 C 4.005726 4.972640 5.176377 6.135486 5.835669 15 C 4.012858 4.640089 4.677516 5.492653 5.445239 16 C 5.214307 5.645138 5.401682 6.065639 6.461773 17 C 6.197982 6.748584 6.438531 7.134887 7.643542 18 C 6.170976 6.959705 6.788038 7.620334 7.905573 19 C 5.200934 6.179509 6.235169 7.181222 7.105952 20 H 5.572206 6.685379 6.835152 7.834881 7.610957 21 H 7.130378 7.945480 7.727409 8.553129 8.917200 22 C 7.550830 7.958304 7.482404 8.044118 8.837752 23 H 8.165536 8.584507 8.199843 8.745954 9.397138 24 H 7.584867 7.803606 7.171323 7.604570 8.661008 25 H 8.175248 8.647223 8.131314 8.720867 9.582573 26 H 5.599227 5.786448 5.427890 5.922263 6.512595 27 H 3.394317 3.872996 4.047441 4.817478 4.560877 28 C 3.518064 4.736393 5.561461 6.558760 5.277047 29 C 4.761585 5.812923 6.566135 7.483308 6.274795 30 H 5.461047 6.539766 7.144565 8.080531 7.112331 31 H 5.355720 6.415972 7.314441 8.216439 6.743181 32 H 4.714781 5.554414 6.233735 7.055624 5.958735 33 O 3.329068 4.577727 5.631950 6.614022 4.947145 34 H 3.405524 4.568811 4.821535 5.884525 5.518586 35 H 2.717589 4.087840 4.836937 5.910581 4.794174 36 O 3.649530 4.145282 3.655377 4.518820 5.230089 37 H 4.277042 4.505034 3.724960 4.408211 5.570525 38 H 5.923060 5.367243 4.058368 3.944211 6.140120 39 H 4.929673 4.134697 2.896150 2.621210 4.738448 40 H 4.835568 4.533250 3.498980 3.754835 5.385819 11 12 13 14 15 11 H 0.000000 12 C 2.713092 0.000000 13 N 3.252611 1.469387 0.000000 14 C 4.295684 2.461282 1.429182 0.000000 15 C 4.455280 3.328865 2.451274 1.395502 0.000000 16 C 5.767351 4.534958 3.721194 2.411847 1.389845 17 C 6.748179 5.025755 4.235856 2.807688 2.426618 18 C 6.622526 4.474868 3.716390 2.410812 2.777293 19 C 5.521723 3.246832 2.442403 1.392152 2.409051 20 H 5.783644 3.275100 2.648918 2.141796 3.388873 21 H 7.577086 5.261407 4.587025 3.393091 3.864345 22 C 8.162924 6.491981 5.743296 4.314972 3.807469 23 H 8.692288 7.142695 6.217868 4.805711 4.241169 24 H 8.296085 6.838023 6.222673 4.824672 4.086967 25 H 8.800898 6.879851 6.225681 4.825847 4.573350 26 H 6.201828 5.350792 4.594261 3.394803 2.145788 27 H 3.807322 3.409021 2.662769 2.146010 1.087265 28 C 3.132570 2.440942 1.376926 2.460528 3.157037 29 C 4.404490 3.815473 2.459278 2.848781 3.271134 30 H 5.227328 4.095415 2.651379 2.661668 3.263207 31 H 4.802084 4.546277 3.323890 3.906250 4.342991 32 H 4.469883 4.232679 2.911051 2.986586 2.907226 33 O 2.607099 2.727976 2.272189 3.565383 4.202226 34 H 3.723367 1.092545 2.083423 2.653600 3.676707 35 H 2.514730 1.090522 2.066702 3.347412 4.258986 36 O 4.519821 2.839585 3.545962 3.251285 3.454666 37 H 5.237237 3.786332 4.387223 3.888426 3.826089 38 H 6.996003 6.547940 7.367575 7.018681 6.613948 39 H 5.948686 6.142773 7.084061 7.037275 6.637444 40 H 5.841288 5.303332 6.368348 6.309291 6.211915 16 17 18 19 20 16 C 0.000000 17 C 1.397735 0.000000 18 C 2.399010 1.396042 0.000000 19 C 2.777113 2.426313 1.391185 0.000000 20 H 3.863419 3.413696 2.160672 1.086373 0.000000 21 H 3.385984 2.149477 1.087067 2.147049 2.485834 22 C 2.524344 1.507444 2.528091 3.810894 4.687435 23 H 2.969581 2.157305 3.128678 4.354287 5.215999 24 H 2.733186 2.158915 3.349059 4.525435 5.460726 25 H 3.414075 2.159664 2.655659 4.037854 4.732895 26 H 1.087441 2.151634 3.386234 3.864507 4.950775 27 H 2.160218 3.414913 3.864203 3.389261 4.277505 28 C 4.471759 5.137149 4.723021 3.502435 3.656236 29 C 4.342603 4.969263 4.688836 3.716043 3.998588 30 H 4.105298 4.442947 4.011076 3.138295 3.360381 31 H 5.403312 6.020606 5.702299 4.706893 4.852608 32 H 3.880210 4.726341 4.762826 4.010262 4.543032 33 O 5.565584 6.299190 5.875529 4.604165 4.633257 34 H 4.664513 4.871980 4.130777 2.968930 2.805565 35 H 5.530859 6.033719 5.407186 4.096407 3.932510 36 O 3.932261 4.206567 4.016800 3.554979 3.956984 37 H 4.005690 4.235723 4.269707 4.107119 4.617479 38 H 6.633320 7.047275 7.410206 7.400283 7.940730 39 H 6.971485 7.653451 7.982565 7.700414 8.216978 40 H 6.559116 6.976806 7.043033 6.727125 7.084585 21 22 23 24 25 21 H 0.000000 22 C 2.728654 0.000000 23 H 3.289326 1.096003 0.000000 24 H 3.646526 1.094319 1.765440 0.000000 25 H 2.418503 1.093389 1.767671 1.772234 0.000000 26 H 4.286615 2.722495 3.017031 2.567731 3.750915 27 H 4.951184 4.683463 5.053100 4.805807 5.530249 28 C 5.596120 6.614789 6.911710 7.120721 7.194712 29 C 5.531776 6.321975 6.378588 6.919768 6.973268 30 H 4.735019 5.736213 5.743243 6.465300 6.290686 31 H 6.485294 7.338153 7.322002 7.957817 7.981625 32 H 5.697688 5.992114 5.981487 6.476442 6.777390 33 O 6.729877 7.785330 8.108323 8.239878 8.364631 34 H 4.754326 6.270064 7.014143 6.652833 6.492519 35 H 6.142493 7.517226 8.122023 7.901155 7.894585 36 O 4.684041 5.310010 6.251385 5.316591 5.563009 37 H 4.878696 5.114364 6.113446 4.944551 5.344779 38 H 7.964691 7.530618 8.511605 6.943989 7.778885 39 H 8.692858 8.381205 9.292208 7.868914 8.782059 40 H 7.619431 7.762537 8.761864 7.405694 7.985432 26 27 28 29 30 26 H 0.000000 27 H 2.484650 0.000000 28 C 5.216137 3.053423 0.000000 29 C 5.005421 3.250860 1.516348 0.000000 30 H 4.881698 3.580694 2.176479 1.092245 0.000000 31 H 6.014968 4.222669 2.117987 1.089778 1.793366 32 H 4.344423 2.681828 2.154556 1.094298 1.764843 33 O 6.242807 3.900337 1.220289 2.394425 3.211156 34 H 5.564574 4.017373 3.270775 4.509134 4.553485 35 H 6.334940 4.221174 2.503650 3.998111 4.399829 36 O 4.548565 3.777580 4.822567 5.818257 5.854016 37 H 4.454090 4.147587 5.645252 6.535012 6.541083 38 H 6.621025 6.573435 8.449476 9.405320 9.595880 39 H 6.960623 6.339269 7.972743 9.044877 9.429327 40 H 6.796855 6.171635 7.447049 8.596939 8.832892 31 32 33 34 35 31 H 0.000000 32 H 1.775560 0.000000 33 O 2.509210 2.988429 0.000000 34 H 5.287832 4.983851 3.676380 0.000000 35 H 4.497050 4.566714 2.315403 1.783217 0.000000 36 O 6.789132 5.866398 5.392150 2.440414 3.799791 37 H 7.542780 6.468580 6.258112 3.403815 4.753483 38 H 10.359819 9.156831 8.823221 6.337561 7.309296 39 H 9.892338 8.790489 8.124177 6.175015 6.725268 40 H 9.484226 8.524383 7.676875 5.054156 5.920519 36 37 38 39 40 36 O 0.000000 37 H 0.972688 0.000000 38 H 4.075482 3.324832 0.000000 39 H 4.294701 3.862302 1.785901 0.000000 40 H 3.175390 2.786260 1.791296 1.784609 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.302222 2.040895 0.504372 2 8 0 -3.088104 1.856863 -0.214210 3 6 0 -2.700186 0.531333 -0.284805 4 6 0 -1.657458 0.142380 0.563055 5 6 0 -1.190256 -1.172849 0.539900 6 6 0 -1.784376 -2.079239 -0.342112 7 6 0 -2.819063 -1.688926 -1.187828 8 6 0 -3.280715 -0.373564 -1.160079 9 1 0 -4.077658 -0.035742 -1.816269 10 1 0 -3.263271 -2.404558 -1.871523 11 1 0 -1.401877 -3.096080 -0.366737 12 6 0 -0.005795 -1.569131 1.388328 13 7 0 1.248640 -1.493894 0.626862 14 6 0 1.691447 -0.183573 0.266942 15 6 0 1.333106 0.370037 -0.962910 16 6 0 1.719244 1.667108 -1.279413 17 6 0 2.457901 2.439252 -0.378390 18 6 0 2.799286 1.875992 0.852516 19 6 0 2.421528 0.576809 1.176275 20 1 0 2.684790 0.141867 2.136339 21 1 0 3.369347 2.463051 1.568133 22 6 0 2.889902 3.837518 -0.739794 23 1 0 3.762273 3.818658 -1.402995 24 1 0 2.092556 4.374627 -1.262562 25 1 0 3.161777 4.411351 0.150318 26 1 0 1.432697 2.092931 -2.238107 27 1 0 0.733588 -0.218460 -1.653123 28 6 0 1.676812 -2.626155 -0.029324 29 6 0 2.930595 -2.482983 -0.870061 30 1 0 3.670936 -1.834859 -0.395899 31 1 0 3.339297 -3.481320 -1.024664 32 1 0 2.684748 -2.048436 -1.843825 33 8 0 1.096189 -3.693919 0.079602 34 1 0 0.084603 -0.905493 2.251501 35 1 0 -0.104611 -2.600124 1.729688 36 8 0 -1.094346 1.053502 1.398250 37 1 0 -1.460245 1.918164 1.144090 38 1 0 -4.499223 3.113908 0.520136 39 1 0 -5.130721 1.523627 0.008606 40 1 0 -4.207885 1.663171 1.529702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3758113 0.2804944 0.1871429 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1702.4806557030 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.42D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/263712/Gau-14397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000181 0.000101 0.000743 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -939.283099180 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001949 -0.000072416 0.000075847 2 8 0.000010865 0.000072014 0.000038090 3 6 0.000023622 0.000015204 0.000045618 4 6 0.000027998 0.000025491 -0.000006623 5 6 0.000005256 0.000014273 0.000020437 6 6 0.000031378 -0.000007805 -0.000018302 7 6 0.000007387 -0.000011940 -0.000010052 8 6 -0.000003453 -0.000009602 0.000005786 9 1 0.000006767 -0.000002032 -0.000002380 10 1 0.000011278 -0.000007936 0.000002604 11 1 -0.000017465 -0.000013865 -0.000006619 12 6 0.000019893 -0.000002619 0.000009262 13 7 0.000025525 -0.000169286 0.000027880 14 6 -0.000021046 -0.000027844 -0.000005977 15 6 -0.000056721 -0.000126137 -0.000026307 16 6 -0.000066090 0.000129846 0.000002634 17 6 0.000185796 -0.000041372 -0.000019941 18 6 0.000146929 0.000073893 -0.000022093 19 6 0.000024947 -0.000014943 0.000051189 20 1 0.000021218 0.000002332 -0.000007668 21 1 -0.000014650 0.000012795 -0.000016666 22 6 -0.000267729 0.000175614 0.000028983 23 1 -0.000054454 -0.000067989 -0.000243732 24 1 0.000056949 -0.000211269 0.000199135 25 1 0.000029235 0.000252494 0.000076358 26 1 0.000005810 -0.000027071 -0.000029411 27 1 -0.000035190 0.000017692 0.000007659 28 6 -0.000190642 0.000370296 -0.000062399 29 6 0.000087738 -0.000046372 0.000096265 30 1 -0.000008941 -0.000014758 0.000017551 31 1 -0.000018807 -0.000056327 -0.000006364 32 1 0.000001382 -0.000022209 -0.000045336 33 8 0.000053828 -0.000166392 -0.000001663 34 1 -0.000009649 -0.000001986 0.000030992 35 1 0.000003516 -0.000014534 -0.000019356 36 8 -0.000017809 -0.000027267 -0.000023778 37 1 -0.000015685 -0.000010116 0.000001020 38 1 0.000012390 0.000008511 -0.000042769 39 1 -0.000001040 0.000000957 -0.000017314 40 1 0.000001611 0.000002676 -0.000102559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370296 RMS 0.000079000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000285382 RMS 0.000051792 Search for a local minimum. Step number 4 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 6.28D-07 DEPred=-2.44D-06 R=-2.58D-01 Trust test=-2.58D-01 RLast= 2.93D-02 DXMaxT set to 1.50D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00150 0.00551 0.00645 0.00776 0.01328 Eigenvalues --- 0.01409 0.01524 0.01531 0.01533 0.01901 Eigenvalues --- 0.01913 0.01979 0.02126 0.02136 0.02138 Eigenvalues --- 0.02145 0.02153 0.02159 0.02166 0.02177 Eigenvalues --- 0.02179 0.02184 0.02191 0.02196 0.02200 Eigenvalues --- 0.02222 0.02242 0.02271 0.03056 0.05290 Eigenvalues --- 0.06552 0.07104 0.07114 0.07202 0.07570 Eigenvalues --- 0.09766 0.10186 0.10633 0.13129 0.15888 Eigenvalues --- 0.15944 0.15996 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16257 Eigenvalues --- 0.17653 0.22064 0.22087 0.22630 0.22930 Eigenvalues --- 0.23460 0.23590 0.23949 0.24213 0.24577 Eigenvalues --- 0.24900 0.24946 0.24977 0.24993 0.24998 Eigenvalues --- 0.24999 0.25115 0.26358 0.30471 0.30737 Eigenvalues --- 0.31363 0.33021 0.33053 0.33951 0.34197 Eigenvalues --- 0.34262 0.34445 0.34521 0.34686 0.34745 Eigenvalues --- 0.34819 0.35033 0.35129 0.35143 0.35193 Eigenvalues --- 0.35228 0.35255 0.35415 0.35799 0.37090 Eigenvalues --- 0.41142 0.41890 0.42244 0.42476 0.42601 Eigenvalues --- 0.42956 0.45485 0.46007 0.46441 0.46458 Eigenvalues --- 0.46612 0.46998 0.47487 0.47732 0.48646 Eigenvalues --- 0.49781 0.52838 0.53509 0.95253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.06204576D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74585 0.78033 -0.49802 -0.02817 Iteration 1 RMS(Cart)= 0.00332617 RMS(Int)= 0.00001770 Iteration 2 RMS(Cart)= 0.00001835 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68867 0.00008 0.00002 0.00040 0.00042 2.68909 R2 2.06181 0.00001 0.00000 -0.00002 -0.00003 2.06178 R3 2.06988 0.00000 0.00000 -0.00005 -0.00005 2.06983 R4 2.07257 0.00003 -0.00003 0.00000 -0.00003 2.07254 R5 2.61336 0.00002 -0.00001 0.00004 0.00004 2.61339 R6 2.64388 0.00001 0.00000 0.00004 0.00004 2.64392 R7 2.61982 -0.00002 0.00000 -0.00003 -0.00002 2.61979 R8 2.63794 0.00002 -0.00001 0.00002 0.00001 2.63795 R9 2.56668 0.00005 -0.00002 0.00005 0.00003 2.56671 R10 2.64053 0.00000 0.00001 -0.00001 0.00000 2.64053 R11 2.85331 0.00003 -0.00002 0.00005 0.00004 2.85335 R12 2.63083 0.00000 0.00000 -0.00001 -0.00001 2.63082 R13 2.05353 -0.00002 0.00000 -0.00001 -0.00001 2.05352 R14 2.63484 0.00000 0.00000 0.00000 0.00000 2.63484 R15 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R16 2.05262 0.00000 0.00000 0.00000 0.00000 2.05262 R17 2.77674 0.00001 -0.00001 -0.00005 -0.00005 2.77668 R18 2.06461 -0.00001 0.00000 0.00000 0.00000 2.06461 R19 2.06079 0.00001 0.00000 0.00002 0.00001 2.06080 R20 2.70076 -0.00002 0.00002 -0.00008 -0.00007 2.70070 R21 2.60201 -0.00002 0.00002 -0.00004 -0.00002 2.60200 R22 2.63712 0.00003 0.00000 -0.00014 -0.00014 2.63698 R23 2.63079 -0.00011 0.00005 0.00005 0.00010 2.63088 R24 2.62643 -0.00003 -0.00001 0.00019 0.00018 2.62661 R25 2.05463 0.00000 0.00001 -0.00004 -0.00004 2.05460 R26 2.64134 -0.00006 -0.00010 -0.00032 -0.00042 2.64091 R27 2.05497 -0.00004 0.00003 0.00001 0.00004 2.05501 R28 2.63814 0.00008 0.00005 0.00038 0.00043 2.63857 R29 2.84866 0.00022 -0.00021 0.00036 0.00015 2.84880 R30 2.62896 -0.00005 0.00001 -0.00024 -0.00023 2.62873 R31 2.05426 0.00000 0.00000 -0.00002 -0.00002 2.05424 R32 2.05295 0.00002 -0.00001 0.00004 0.00003 2.05297 R33 2.07115 -0.00024 -0.00034 0.00009 -0.00024 2.07090 R34 2.06796 -0.00029 -0.00032 0.00000 -0.00032 2.06764 R35 2.06621 -0.00024 -0.00041 0.00006 -0.00035 2.06585 R36 2.86548 0.00004 -0.00005 0.00000 -0.00005 2.86543 R37 2.30601 0.00001 0.00000 -0.00001 -0.00001 2.30600 R38 2.06404 0.00002 -0.00006 0.00000 -0.00006 2.06398 R39 2.05938 -0.00002 0.00003 0.00002 0.00004 2.05942 R40 2.06792 -0.00003 0.00006 -0.00001 0.00005 2.06797 R41 1.83811 0.00001 -0.00001 0.00003 0.00002 1.83813 A1 1.86354 0.00003 -0.00006 -0.00002 -0.00007 1.86347 A2 1.93454 -0.00002 0.00000 -0.00026 -0.00025 1.93429 A3 1.93287 0.00014 -0.00022 0.00033 0.00011 1.93298 A4 1.91176 -0.00004 0.00011 -0.00004 0.00007 1.91183 A5 1.91849 -0.00006 0.00009 -0.00001 0.00007 1.91856 A6 1.90240 -0.00005 0.00008 -0.00001 0.00008 1.90248 A7 1.97048 0.00008 -0.00010 -0.00010 -0.00020 1.97027 A8 2.03151 0.00000 0.00001 0.00002 0.00003 2.03154 A9 2.14171 0.00000 0.00000 -0.00003 -0.00003 2.14168 A10 2.10975 0.00001 -0.00001 0.00001 0.00000 2.10975 A11 2.09592 0.00000 0.00001 0.00000 0.00001 2.09593 A12 2.08880 0.00000 -0.00001 -0.00005 -0.00006 2.08874 A13 2.09841 0.00000 0.00000 0.00006 0.00006 2.09847 A14 2.07069 -0.00001 0.00000 -0.00003 -0.00003 2.07066 A15 2.09498 0.00000 -0.00003 0.00014 0.00010 2.09509 A16 2.11529 0.00001 0.00003 -0.00010 -0.00007 2.11523 A17 2.11484 0.00000 -0.00001 0.00003 0.00003 2.11486 A18 2.06192 -0.00001 0.00001 -0.00003 -0.00002 2.06190 A19 2.10619 0.00000 0.00000 -0.00001 -0.00001 2.10618 A20 2.09264 0.00000 0.00001 -0.00001 0.00000 2.09263 A21 2.09697 0.00000 0.00000 0.00001 0.00000 2.09697 A22 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A23 2.08253 0.00000 0.00000 0.00000 0.00000 2.08252 A24 2.07789 0.00000 0.00000 -0.00002 -0.00002 2.07787 A25 2.12270 0.00001 0.00000 0.00002 0.00002 2.12272 A26 1.94451 -0.00001 -0.00001 -0.00006 -0.00007 1.94444 A27 1.92775 0.00001 -0.00007 0.00017 0.00011 1.92786 A28 1.93150 0.00000 0.00004 -0.00015 -0.00011 1.93139 A29 1.88356 -0.00002 0.00000 0.00010 0.00009 1.88365 A30 1.86291 0.00002 0.00005 -0.00006 -0.00002 1.86290 A31 1.91182 0.00000 -0.00001 0.00000 -0.00001 1.91182 A32 2.02858 -0.00003 -0.00003 0.00005 0.00002 2.02859 A33 2.06046 -0.00003 0.00006 -0.00019 -0.00013 2.06033 A34 2.13834 0.00006 0.00005 0.00014 0.00019 2.13853 A35 2.10145 0.00008 -0.00010 0.00016 0.00006 2.10151 A36 2.09296 -0.00008 0.00010 -0.00016 -0.00006 2.09290 A37 2.08706 0.00000 0.00000 -0.00002 -0.00002 2.08704 A38 2.09391 0.00008 -0.00009 0.00007 -0.00002 2.09390 A39 2.07868 0.00000 -0.00002 0.00005 0.00003 2.07871 A40 2.11036 -0.00008 0.00011 -0.00013 -0.00002 2.11034 A41 2.11247 -0.00007 0.00012 0.00002 0.00013 2.11261 A42 2.08633 0.00005 -0.00006 -0.00004 -0.00010 2.08623 A43 2.08431 0.00002 -0.00005 0.00002 -0.00004 2.08428 A44 2.06544 -0.00002 0.00000 -0.00015 -0.00015 2.06529 A45 2.10519 -0.00008 0.00017 0.00045 0.00061 2.10580 A46 2.11245 0.00010 -0.00017 -0.00030 -0.00046 2.11199 A47 2.11248 0.00007 -0.00008 0.00015 0.00007 2.11255 A48 2.08378 -0.00004 0.00006 -0.00003 0.00003 2.08381 A49 2.08693 -0.00004 0.00002 -0.00012 -0.00010 2.08683 A50 2.09493 -0.00006 0.00006 -0.00007 -0.00001 2.09492 A51 2.07791 0.00000 0.00001 -0.00001 0.00000 2.07791 A52 2.11034 0.00006 -0.00007 0.00008 0.00001 2.11035 A53 1.93608 0.00008 -0.00006 0.00017 0.00012 1.93620 A54 1.94012 0.00014 -0.00014 0.00029 0.00015 1.94027 A55 1.94217 0.00004 0.00013 -0.00025 -0.00012 1.94205 A56 1.87479 -0.00009 0.00002 0.00003 0.00005 1.87484 A57 1.87940 -0.00009 0.00004 -0.00030 -0.00026 1.87913 A58 1.88860 -0.00009 0.00001 0.00005 0.00006 1.88866 A59 2.03052 0.00007 -0.00003 0.00015 0.00012 2.03064 A60 2.12826 -0.00006 0.00004 -0.00019 -0.00015 2.12811 A61 2.12413 -0.00001 -0.00008 0.00002 -0.00006 2.12407 A62 1.95603 0.00002 0.00015 0.00010 0.00025 1.95628 A63 1.87785 0.00001 0.00003 -0.00002 0.00001 1.87786 A64 1.92315 -0.00005 -0.00007 0.00005 -0.00002 1.92314 A65 1.92941 -0.00002 0.00003 0.00004 0.00007 1.92948 A66 1.87858 0.00001 0.00003 0.00003 0.00005 1.87863 A67 1.89842 0.00004 -0.00018 -0.00020 -0.00038 1.89804 A68 1.85426 0.00003 -0.00007 0.00014 0.00007 1.85433 D1 3.11714 0.00002 -0.00001 -0.00027 -0.00028 3.11686 D2 -1.08493 -0.00002 0.00008 -0.00047 -0.00039 -1.08533 D3 1.02885 -0.00001 0.00004 -0.00043 -0.00039 1.02846 D4 -1.80673 0.00001 0.00004 0.00138 0.00142 -1.80531 D5 1.35717 0.00000 0.00009 0.00110 0.00118 1.35836 D6 -3.12391 0.00000 0.00000 -0.00031 -0.00031 -3.12422 D7 0.00650 0.00000 -0.00004 0.00006 0.00002 0.00653 D8 -0.00419 0.00000 -0.00004 -0.00003 -0.00007 -0.00427 D9 3.12622 0.00001 -0.00008 0.00034 0.00026 3.12648 D10 3.12288 0.00001 -0.00012 0.00053 0.00040 3.12329 D11 -0.00645 0.00000 -0.00006 0.00027 0.00021 -0.00623 D12 0.00458 0.00001 -0.00008 0.00023 0.00016 0.00473 D13 -3.12475 0.00000 -0.00001 -0.00002 -0.00003 -3.12479 D14 0.00026 -0.00001 0.00016 -0.00026 -0.00010 0.00016 D15 3.07111 -0.00001 0.00018 -0.00014 0.00004 3.07115 D16 -3.13009 -0.00002 0.00020 -0.00063 -0.00043 -3.13052 D17 -0.05924 -0.00002 0.00022 -0.00051 -0.00029 -0.05954 D18 -0.15354 0.00000 0.00009 -0.00025 -0.00016 -0.15371 D19 2.97685 0.00000 0.00005 0.00012 0.00017 2.97702 D20 0.00324 0.00001 -0.00017 0.00036 0.00019 0.00344 D21 3.12187 0.00000 -0.00002 -0.00001 -0.00003 3.12184 D22 -3.06675 0.00001 -0.00019 0.00023 0.00005 -3.06670 D23 0.05188 0.00000 -0.00004 -0.00014 -0.00018 0.05170 D24 -1.64949 0.00001 0.00041 -0.00121 -0.00079 -1.65028 D25 0.44372 -0.00002 0.00036 -0.00101 -0.00065 0.44307 D26 2.56393 -0.00001 0.00033 -0.00099 -0.00066 2.56326 D27 1.41952 0.00001 0.00043 -0.00108 -0.00065 1.41887 D28 -2.77046 -0.00002 0.00038 -0.00088 -0.00051 -2.77096 D29 -0.65025 -0.00001 0.00035 -0.00087 -0.00052 -0.65077 D30 -0.00287 0.00000 0.00005 -0.00016 -0.00011 -0.00298 D31 3.13340 -0.00001 0.00011 -0.00030 -0.00019 3.13321 D32 -3.12091 0.00001 -0.00010 0.00022 0.00011 -3.12080 D33 0.01536 0.00000 -0.00004 0.00008 0.00004 0.01540 D34 -0.00106 -0.00001 0.00007 -0.00014 -0.00006 -0.00113 D35 3.12794 0.00000 0.00001 0.00012 0.00013 3.12807 D36 -3.13735 0.00000 0.00001 0.00000 0.00001 -3.13733 D37 -0.00834 0.00000 -0.00005 0.00026 0.00021 -0.00814 D38 1.20280 0.00000 -0.00024 0.00045 0.00021 1.20301 D39 -1.59547 -0.00001 -0.00046 0.00041 -0.00005 -1.59552 D40 -0.91634 0.00001 -0.00015 0.00020 0.00006 -0.91628 D41 2.56858 -0.00001 -0.00037 0.00017 -0.00020 2.56837 D42 -2.96998 0.00001 -0.00016 0.00019 0.00003 -2.96996 D43 0.51493 -0.00001 -0.00039 0.00015 -0.00023 0.51470 D44 -1.61492 0.00003 -0.00036 0.00004 -0.00032 -1.61524 D45 1.46352 0.00002 -0.00039 -0.00035 -0.00074 1.46278 D46 1.16666 0.00003 -0.00012 0.00000 -0.00012 1.16654 D47 -2.03809 0.00002 -0.00015 -0.00038 -0.00054 -2.03863 D48 3.07993 0.00006 0.00141 0.00098 0.00238 3.08232 D49 -0.08651 -0.00007 -0.00134 0.00025 -0.00109 -0.08759 D50 0.30457 0.00006 0.00118 0.00097 0.00215 0.30672 D51 -2.86187 -0.00007 -0.00157 0.00024 -0.00132 -2.86319 D52 3.09226 -0.00001 -0.00004 -0.00030 -0.00034 3.09192 D53 -0.02632 0.00000 -0.00003 -0.00001 -0.00004 -0.02636 D54 0.01361 0.00001 -0.00001 0.00009 0.00008 0.01369 D55 -3.10497 0.00001 0.00000 0.00038 0.00038 -3.10459 D56 -3.08846 0.00001 -0.00004 0.00044 0.00040 -3.08805 D57 0.04885 0.00000 0.00008 0.00008 0.00016 0.04902 D58 -0.00950 0.00001 -0.00008 0.00007 -0.00001 -0.00951 D59 3.12781 -0.00001 0.00004 -0.00029 -0.00025 3.12757 D60 -0.00834 -0.00001 0.00002 -0.00004 -0.00003 -0.00837 D61 -3.13727 0.00001 -0.00009 0.00019 0.00010 -3.13717 D62 3.10981 -0.00001 0.00001 -0.00034 -0.00033 3.10948 D63 -0.01912 0.00001 -0.00010 -0.00010 -0.00021 -0.01932 D64 -0.00111 0.00000 0.00006 -0.00016 -0.00010 -0.00120 D65 3.12512 0.00000 0.00009 -0.00030 -0.00021 3.12491 D66 3.12784 -0.00002 0.00017 -0.00039 -0.00022 3.12761 D67 -0.02912 -0.00001 0.00020 -0.00054 -0.00034 -0.02946 D68 0.00529 0.00002 -0.00015 0.00032 0.00017 0.00546 D69 -3.13640 0.00001 -0.00016 0.00029 0.00013 -3.13627 D70 -3.12087 0.00001 -0.00018 0.00045 0.00027 -3.12060 D71 0.02062 0.00001 -0.00019 0.00043 0.00024 0.02086 D72 -1.36929 -0.00005 -0.00023 -0.01203 -0.01226 -1.38155 D73 0.71553 -0.00003 -0.00034 -0.01168 -0.01202 0.70351 D74 2.82191 -0.00002 -0.00033 -0.01159 -0.01193 2.80999 D75 1.75652 -0.00005 -0.00020 -0.01217 -0.01237 1.74414 D76 -2.44184 -0.00002 -0.00031 -0.01182 -0.01214 -2.45398 D77 -0.33547 -0.00001 -0.00030 -0.01174 -0.01204 -0.34751 D78 0.00001 -0.00002 0.00016 -0.00028 -0.00012 -0.00011 D79 -3.13722 0.00000 0.00003 0.00009 0.00013 -3.13710 D80 -3.14149 -0.00001 0.00017 -0.00025 -0.00008 -3.14157 D81 0.00447 0.00000 0.00005 0.00012 0.00016 0.00463 D82 0.67033 -0.00007 -0.00140 -0.00168 -0.00308 0.66725 D83 2.79490 -0.00009 -0.00125 -0.00158 -0.00283 2.79207 D84 -1.42108 -0.00006 -0.00149 -0.00181 -0.00329 -1.42437 D85 -2.44648 0.00006 0.00134 -0.00095 0.00039 -2.44609 D86 -0.32191 0.00005 0.00149 -0.00086 0.00063 -0.32128 D87 1.74530 0.00007 0.00125 -0.00109 0.00017 1.74547 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.024522 0.001800 NO RMS Displacement 0.003326 0.001200 NO Predicted change in Energy=-2.048740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002609 -0.008950 -0.005455 2 8 0 -0.001280 -0.002661 1.417528 3 6 0 1.271307 -0.000766 1.958885 4 6 0 1.729260 -1.217574 2.475745 5 6 0 2.994792 -1.298046 3.059361 6 6 0 3.782126 -0.144920 3.113012 7 6 0 3.322676 1.065780 2.601880 8 6 0 2.057386 1.139485 2.020777 9 1 0 1.666111 2.072060 1.624501 10 1 0 3.944836 1.952633 2.659302 11 1 0 4.758226 -0.212383 3.585818 12 6 0 3.452010 -2.587583 3.698053 13 7 0 3.185107 -2.594573 5.142951 14 6 0 1.811116 -2.656932 5.531183 15 6 0 1.090802 -1.485893 5.770013 16 6 0 -0.260210 -1.554616 6.089362 17 6 0 -0.920713 -2.783721 6.167302 18 6 0 -0.189584 -3.946096 5.914501 19 6 0 1.163988 -3.887722 5.599076 20 1 0 1.729934 -4.793141 5.398684 21 1 0 -0.687332 -4.911156 5.965479 22 6 0 -2.381132 -2.849484 6.535368 23 1 0 -2.517165 -2.746402 7.617870 24 1 0 -2.946051 -2.044299 6.056092 25 1 0 -2.823347 -3.802982 6.234736 26 1 0 -0.815638 -0.637317 6.270025 27 1 0 1.595619 -0.527084 5.680856 28 6 0 4.172640 -2.136353 5.985990 29 6 0 3.827689 -2.085740 7.461687 30 1 0 3.220485 -2.939291 7.771016 31 1 0 4.764322 -2.060812 8.018251 32 1 0 3.260895 -1.176927 7.686068 33 8 0 5.275980 -1.816905 5.574058 34 1 0 2.929740 -3.439080 3.255512 35 1 0 4.528073 -2.716621 3.576848 36 8 0 0.931713 -2.315487 2.417957 37 1 0 0.060248 -2.003348 2.119194 38 1 0 -1.040870 -0.035783 -0.322973 39 1 0 0.481728 0.894594 -0.397571 40 1 0 0.532673 -0.889281 -0.388718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423003 0.000000 3 C 2.338438 1.382949 0.000000 4 C 3.255527 2.364446 1.399102 0.000000 5 C 4.473034 3.653776 2.421649 1.395942 0.000000 6 C 4.901844 4.148380 2.767129 2.402281 1.397309 7 C 4.356155 3.686860 2.399808 2.787219 2.429911 8 C 3.105902 2.430332 1.386334 2.422888 2.810505 9 H 3.123235 2.669737 2.136420 3.398572 3.896386 10 H 5.146834 4.575697 3.384392 3.872038 3.410212 11 H 5.962762 5.234344 3.853609 3.378950 2.136708 12 C 5.680114 4.879326 3.804181 2.517703 1.509928 13 N 6.581780 5.545253 4.530865 3.336105 2.461412 14 C 6.398193 5.220353 4.484186 3.378483 3.059013 15 C 6.059831 4.726176 4.094250 3.366277 3.317845 16 C 6.293246 4.929669 4.671278 4.138818 4.454410 17 C 6.830433 5.580323 5.500961 4.806534 5.215143 18 C 7.112239 5.984054 5.774663 4.790807 5.030332 19 C 6.914077 5.825538 5.326438 4.147822 4.063056 20 H 7.421379 6.464936 5.916876 4.618252 4.391809 21 H 7.756269 6.726652 6.633325 5.626785 5.920991 22 C 7.518858 6.321423 6.511506 6.003248 6.587119 23 H 8.482806 7.232014 7.342693 6.841848 7.297904 24 H 7.041278 5.861419 6.224889 5.946502 6.695588 25 H 7.830753 6.753665 7.036046 6.445198 7.085793 26 H 6.359719 4.961118 4.831819 4.605406 5.026361 27 H 5.927924 4.582692 3.772964 3.281367 3.069903 28 C 7.603448 6.545616 5.403336 4.374480 3.264237 29 C 8.643062 7.451985 6.415843 5.478753 4.549138 30 H 8.911516 7.705216 6.798168 5.764369 4.994428 31 H 9.553215 8.397409 7.291150 6.375109 5.320116 32 H 8.434461 7.163468 6.175957 5.430932 4.635936 33 O 7.887212 6.958282 5.692560 4.747416 3.434637 34 H 5.564871 4.876272 4.031580 2.642778 2.150984 35 H 6.375281 5.704671 4.538744 3.360495 2.151999 36 O 3.472215 2.687098 2.384115 1.358247 2.388071 37 H 2.914632 2.121053 2.345783 1.878876 3.161158 38 H 1.091048 2.027607 3.248732 4.111335 5.414800 39 H 1.095309 2.081574 2.641588 3.778034 4.803493 40 H 1.096741 2.081760 2.616539 3.121658 4.256568 6 7 8 9 10 6 C 0.000000 7 C 1.392173 0.000000 8 C 2.411928 1.394299 0.000000 9 H 3.407079 2.170732 1.086199 0.000000 10 H 2.152221 1.084845 2.152067 2.505527 0.000000 11 H 1.086678 2.159315 3.401681 4.315857 2.491452 12 C 2.533348 3.816462 4.318479 5.403825 4.683529 13 N 3.236956 4.458043 4.996289 6.038567 5.236677 14 C 4.005326 4.972345 5.176521 6.135679 5.835113 15 C 4.012616 4.639974 4.677997 5.493203 5.444767 16 C 5.214056 5.645005 5.402112 6.066174 6.461309 17 C 6.197472 6.748129 6.438501 7.134936 7.642819 18 C 6.170231 6.959046 6.787716 7.620098 7.904729 19 C 5.200359 6.179022 6.234998 7.181113 7.105290 20 H 5.571512 6.684751 6.834730 7.834508 7.610222 21 H 7.129491 7.944667 7.726863 8.552666 8.916243 22 C 7.550691 7.958332 7.482904 8.044774 8.837539 23 H 8.169609 8.590496 8.206953 8.754304 9.403498 24 H 7.585363 7.803916 7.173188 7.606277 8.660137 25 H 8.170609 8.641532 8.124468 8.713531 9.577011 26 H 5.598984 5.786318 5.428389 5.922896 6.512087 27 H 3.394214 3.872988 4.048068 4.818146 4.560439 28 C 3.517430 4.735852 5.561324 6.558660 5.276226 29 C 4.762335 5.814194 6.568071 7.485484 6.275754 30 H 5.460856 6.539954 7.145240 8.081420 7.112329 31 H 5.356932 6.418021 7.317041 8.219464 6.745193 32 H 4.716944 5.557205 6.237766 7.059876 5.960730 33 O 3.329246 4.578112 5.632529 6.614696 4.947440 34 H 3.405636 4.568960 4.821703 5.884693 5.518737 35 H 2.717578 4.087799 4.836859 5.910495 4.794162 36 O 3.649564 4.145298 3.655369 4.518792 5.230106 37 H 4.277126 4.505105 3.725003 4.408227 5.570595 38 H 5.922769 5.367377 4.058770 3.945048 6.140442 39 H 4.929240 4.134851 2.896736 2.622587 4.738886 40 H 4.834783 4.533217 3.499472 3.755965 5.386071 11 12 13 14 15 11 H 0.000000 12 C 2.713000 0.000000 13 N 3.251799 1.469358 0.000000 14 C 4.294848 2.461240 1.429148 0.000000 15 C 4.454496 3.328969 2.451222 1.395430 0.000000 16 C 5.766630 4.534970 3.721211 2.411858 1.389943 17 C 6.747310 5.025571 4.235898 2.807778 2.426601 18 C 6.621495 4.474304 3.716240 2.410742 2.777204 19 C 5.520859 3.246428 2.442378 1.392203 2.409016 20 H 5.782766 3.274474 2.648892 2.141854 3.388844 21 H 7.575973 5.260643 4.586818 3.392991 3.864246 22 C 8.162388 6.491878 5.743415 4.315137 3.807818 23 H 8.695402 7.142914 6.218052 4.805859 4.245101 24 H 8.295424 6.840372 6.223160 4.825090 4.085320 25 H 8.797126 6.876922 6.225253 4.825626 4.572246 26 H 6.201089 5.350831 4.594247 3.394786 2.145835 27 H 3.806614 3.409304 2.662767 2.145949 1.087246 28 C 3.131357 2.440814 1.376918 2.460619 3.157130 29 C 4.404286 3.815485 2.459342 2.849505 3.272939 30 H 5.226524 4.094670 2.650813 2.661371 3.263729 31 H 4.802415 4.545741 3.323578 3.906698 4.345095 32 H 4.470392 4.234470 2.912544 2.989282 2.911363 33 O 2.606848 2.727674 2.272085 3.565496 4.202818 34 H 3.723444 1.092546 2.083466 2.653630 3.676866 35 H 2.514808 1.090530 2.066672 3.347364 4.259049 36 O 4.519862 2.839820 3.547008 3.253015 3.456850 37 H 5.237322 3.786579 4.388325 3.890293 3.828614 38 H 6.995667 6.547236 7.367673 7.019643 6.615990 39 H 5.948212 6.141846 7.083779 7.037807 6.639035 40 H 5.840413 5.301741 6.367321 6.309059 6.212682 16 17 18 19 20 16 C 0.000000 17 C 1.397512 0.000000 18 C 2.398904 1.396271 0.000000 19 C 2.777068 2.426454 1.391063 0.000000 20 H 3.863387 3.413865 2.160579 1.086387 0.000000 21 H 3.385874 2.149693 1.087058 2.146870 2.485631 22 C 2.524661 1.507521 2.528026 3.810833 4.687293 23 H 2.974985 2.157359 3.123838 4.350750 5.210737 24 H 2.730318 2.158960 3.351864 4.527636 5.463804 25 H 3.412617 2.159504 2.657018 4.038575 4.734107 26 H 1.087464 2.151428 3.386201 3.864483 4.950763 27 H 2.160278 3.414816 3.864088 3.389231 4.277489 28 C 4.472054 5.137529 4.723269 3.502711 3.656537 29 C 4.344686 4.970909 4.689690 3.716419 3.998322 30 H 4.106156 4.443604 4.011093 3.137837 3.359533 31 H 5.405809 6.022311 5.702739 4.706635 4.851315 32 H 3.884624 4.730147 4.765768 4.012601 4.544554 33 O 5.566303 6.299657 5.875520 4.604062 4.632837 34 H 4.664514 4.871756 4.130069 2.968410 2.804675 35 H 5.530881 6.033592 5.406710 4.096091 3.931997 36 O 3.934313 4.208125 4.017712 3.556037 3.957355 37 H 4.008277 4.237741 4.270953 4.108369 4.617993 38 H 6.635836 7.049062 7.410892 7.400642 7.940225 39 H 6.973478 7.654699 7.982806 7.700377 8.216138 40 H 6.560247 6.977294 7.042467 6.726283 7.082907 21 22 23 24 25 21 H 0.000000 22 C 2.728410 0.000000 23 H 3.280982 1.095875 0.000000 24 H 3.650876 1.094150 1.765232 0.000000 25 H 2.421386 1.093202 1.767249 1.771986 0.000000 26 H 4.286597 2.723024 3.026568 2.562035 3.748809 27 H 4.951057 4.683832 5.058891 4.803073 5.528612 28 C 5.596363 6.615308 6.912935 7.119631 7.196066 29 C 5.532362 6.323830 6.381069 6.918163 6.977866 30 H 4.734896 5.736985 5.742933 6.462827 6.295556 31 H 6.485280 7.340194 7.324642 7.956142 7.986789 32 H 5.700297 5.996167 5.987811 6.475750 6.783844 33 O 6.729687 7.785993 8.110131 8.239287 8.365411 34 H 4.753330 6.269803 7.012755 6.656845 6.488930 35 H 6.141824 7.517154 8.121953 7.903240 7.892271 36 O 4.684413 5.311607 6.254562 5.324155 5.557060 37 H 4.879358 5.116530 6.118057 4.953653 5.337742 38 H 7.964853 7.533263 8.519618 6.953871 7.769978 39 H 8.692632 8.383301 9.300404 7.876327 8.773724 40 H 7.618380 7.763738 8.766747 7.414254 7.976382 26 27 28 29 30 26 H 0.000000 27 H 2.484639 0.000000 28 C 5.216388 3.053505 0.000000 29 C 5.007842 3.253139 1.516323 0.000000 30 H 4.882862 3.581578 2.176608 1.092214 0.000000 31 H 6.018188 4.225686 2.117989 1.089800 1.793400 32 H 4.349078 2.686321 2.154540 1.094323 1.764873 33 O 6.243686 3.901295 1.220284 2.394361 3.211142 34 H 5.564622 4.017698 3.270689 4.508853 4.552372 35 H 6.334980 4.221400 2.503400 3.997565 4.398910 36 O 4.550596 3.779639 4.823542 5.820540 5.855155 37 H 4.456750 4.149959 5.646377 6.537786 6.542643 38 H 6.624213 6.575592 8.449621 9.407770 9.596986 39 H 6.963243 6.341072 7.972411 9.046867 9.430020 40 H 6.798550 6.172582 7.445902 8.597529 8.832221 31 32 33 34 35 31 H 0.000000 32 H 1.775356 0.000000 33 O 2.509056 2.988432 0.000000 34 H 5.286681 4.985662 3.675860 0.000000 35 H 4.495771 4.567504 2.314671 1.783220 0.000000 36 O 6.790953 5.871491 5.392792 2.440506 3.799703 37 H 7.545230 6.474350 6.258970 3.403899 4.753418 38 H 10.362288 9.162540 8.823262 6.336696 7.308121 39 H 9.894499 8.795465 8.123880 6.174019 6.723823 40 H 9.484538 8.528078 7.675555 5.052505 5.918455 36 37 38 39 40 36 O 0.000000 37 H 0.972698 0.000000 38 H 4.074412 3.323846 0.000000 39 H 4.293519 3.861324 1.785909 0.000000 40 H 3.173440 2.784592 1.791318 1.784625 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.303661 2.038435 0.505824 2 8 0 -3.089893 1.855905 -0.214166 3 6 0 -2.700776 0.530736 -0.285312 4 6 0 -1.657989 0.142217 0.562707 5 6 0 -1.189889 -1.172692 0.539272 6 6 0 -1.783276 -2.079218 -0.343098 7 6 0 -2.817931 -1.689317 -1.189036 8 6 0 -3.280409 -0.374250 -1.161069 9 1 0 -4.077434 -0.036749 -1.817326 10 1 0 -3.261429 -2.405016 -1.873122 11 1 0 -1.400071 -3.095783 -0.367958 12 6 0 -0.005405 -1.568595 1.387882 13 7 0 1.248993 -1.493323 0.626415 14 6 0 1.691723 -0.183035 0.266417 15 6 0 1.333720 0.370368 -0.963544 16 6 0 1.719513 1.667678 -1.279916 17 6 0 2.457318 2.440158 -0.378829 18 6 0 2.798290 1.876990 0.852493 19 6 0 2.421040 0.577754 1.176103 20 1 0 2.683868 0.143042 2.136407 21 1 0 3.367663 2.464292 1.568443 22 6 0 2.889503 3.838629 -0.739539 23 1 0 3.769809 3.820412 -1.391973 24 1 0 2.097085 4.371755 -1.273407 25 1 0 3.149079 4.415841 0.151830 26 1 0 1.433091 2.093325 -2.238751 27 1 0 0.734518 -0.218250 -1.653899 28 6 0 1.677242 -2.625766 -0.029389 29 6 0 2.932760 -2.483755 -0.867686 30 1 0 3.671848 -1.834221 -0.393570 31 1 0 3.342235 -3.482242 -1.019402 32 1 0 2.688744 -2.051701 -1.843047 33 8 0 1.097254 -3.693727 0.080916 34 1 0 0.084845 -0.904883 2.251015 35 1 0 -0.104126 -2.599580 1.729318 36 8 0 -1.096008 1.053437 1.398584 37 1 0 -1.462460 1.917954 1.144686 38 1 0 -4.501632 3.111246 0.522243 39 1 0 -5.131972 1.520599 0.010399 40 1 0 -4.208078 1.660268 1.530859 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3757882 0.2804181 0.1871098 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1702.3949035213 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.42D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/263712/Gau-14397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 0.000091 -0.000167 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -939.283102164 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008587 -0.000044961 0.000210949 2 8 0.000023033 0.000050322 -0.000083256 3 6 0.000016858 -0.000002725 0.000042496 4 6 0.000024958 0.000021645 -0.000024548 5 6 -0.000013699 -0.000004548 -0.000007232 6 6 0.000021932 0.000004789 0.000004218 7 6 0.000005191 -0.000009899 -0.000000099 8 6 -0.000001431 -0.000004005 -0.000006002 9 1 0.000005630 -0.000003089 -0.000001512 10 1 0.000013130 -0.000009923 -0.000001566 11 1 -0.000008326 -0.000014860 -0.000011554 12 6 0.000023698 0.000030994 -0.000016960 13 7 0.000003038 -0.000089344 0.000023616 14 6 -0.000024727 0.000030895 -0.000023425 15 6 -0.000056009 -0.000150237 -0.000019791 16 6 -0.000058637 0.000267239 0.000017228 17 6 0.000187921 -0.000266475 -0.000044665 18 6 0.000070408 0.000148065 0.000018530 19 6 0.000038574 -0.000035583 0.000040262 20 1 0.000018683 0.000009012 -0.000003139 21 1 -0.000031131 0.000008044 -0.000017157 22 6 -0.000131107 0.000244240 0.000016348 23 1 -0.000050454 -0.000051724 -0.000154619 24 1 0.000018966 -0.000148643 0.000139708 25 1 -0.000019119 0.000126996 0.000048292 26 1 0.000018123 -0.000039392 -0.000032739 27 1 -0.000030398 0.000027348 0.000015407 28 6 -0.000032209 -0.000084926 -0.000017143 29 6 0.000034759 0.000151242 0.000113102 30 1 -0.000011635 -0.000030873 -0.000004408 31 1 -0.000025033 -0.000069411 -0.000028576 32 1 -0.000023505 -0.000034815 -0.000038078 33 8 0.000024218 0.000014004 -0.000008973 34 1 -0.000020183 0.000004841 0.000031697 35 1 -0.000003766 -0.000023385 -0.000015145 36 8 -0.000013873 -0.000027923 -0.000005071 37 1 -0.000002292 -0.000000971 0.000011475 38 1 0.000006848 0.000006223 -0.000045751 39 1 0.000004858 0.000006197 -0.000034595 40 1 0.000005293 -0.000004383 -0.000087324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267239 RMS 0.000068357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000193034 RMS 0.000039217 Search for a local minimum. Step number 5 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.98D-06 DEPred=-2.05D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-02 DXNew= 2.5227D-01 9.1790D-02 Trust test= 1.46D+00 RLast= 3.06D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00085 0.00551 0.00656 0.00776 0.01370 Eigenvalues --- 0.01409 0.01525 0.01531 0.01546 0.01907 Eigenvalues --- 0.01913 0.02014 0.02127 0.02137 0.02142 Eigenvalues --- 0.02151 0.02154 0.02163 0.02172 0.02177 Eigenvalues --- 0.02179 0.02186 0.02195 0.02199 0.02211 Eigenvalues --- 0.02222 0.02249 0.02264 0.04079 0.05367 Eigenvalues --- 0.06553 0.07106 0.07113 0.07197 0.07807 Eigenvalues --- 0.09769 0.10188 0.10629 0.13132 0.15977 Eigenvalues --- 0.15996 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.16129 0.16303 Eigenvalues --- 0.17695 0.22065 0.22089 0.22652 0.23032 Eigenvalues --- 0.23461 0.23872 0.24018 0.24346 0.24848 Eigenvalues --- 0.24900 0.24955 0.24992 0.24998 0.24999 Eigenvalues --- 0.25232 0.25807 0.27884 0.30763 0.31359 Eigenvalues --- 0.33020 0.33047 0.33829 0.34094 0.34206 Eigenvalues --- 0.34401 0.34467 0.34522 0.34684 0.34744 Eigenvalues --- 0.34778 0.35015 0.35134 0.35150 0.35206 Eigenvalues --- 0.35237 0.35255 0.35415 0.35789 0.37627 Eigenvalues --- 0.41130 0.42240 0.42469 0.42600 0.42710 Eigenvalues --- 0.43353 0.45979 0.46222 0.46445 0.46612 Eigenvalues --- 0.46972 0.47061 0.47502 0.47965 0.48631 Eigenvalues --- 0.49819 0.52841 0.53492 0.95318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-5.87801661D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.79290 -0.50930 -0.54328 0.26429 -0.00462 Iteration 1 RMS(Cart)= 0.00553541 RMS(Int)= 0.00004861 Iteration 2 RMS(Cart)= 0.00005030 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68909 -0.00005 0.00041 -0.00015 0.00026 2.68935 R2 2.06178 0.00001 -0.00003 0.00002 -0.00001 2.06178 R3 2.06983 0.00002 -0.00005 0.00003 -0.00001 2.06982 R4 2.07254 0.00003 -0.00003 0.00002 -0.00001 2.07253 R5 2.61339 0.00001 0.00003 0.00001 0.00004 2.61343 R6 2.64392 0.00000 0.00004 0.00000 0.00003 2.64395 R7 2.61979 -0.00001 -0.00002 -0.00002 -0.00004 2.61975 R8 2.63795 -0.00001 0.00001 -0.00006 -0.00006 2.63789 R9 2.56671 0.00003 0.00003 0.00001 0.00004 2.56675 R10 2.64053 0.00001 0.00000 0.00005 0.00005 2.64058 R11 2.85335 0.00002 0.00003 0.00002 0.00006 2.85341 R12 2.63082 0.00000 -0.00001 0.00000 -0.00001 2.63082 R13 2.05352 -0.00002 0.00000 -0.00004 -0.00004 2.05348 R14 2.63484 0.00000 0.00000 0.00002 0.00002 2.63486 R15 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R16 2.05262 0.00000 0.00000 0.00000 0.00000 2.05262 R17 2.77668 0.00002 -0.00005 0.00005 0.00000 2.77668 R18 2.06461 -0.00001 0.00000 -0.00003 -0.00003 2.06458 R19 2.06080 0.00000 0.00001 0.00000 0.00001 2.06081 R20 2.70070 -0.00001 -0.00007 -0.00002 -0.00009 2.70061 R21 2.60200 -0.00002 -0.00002 0.00001 -0.00001 2.60199 R22 2.63698 0.00002 -0.00012 -0.00013 -0.00025 2.63673 R23 2.63088 -0.00007 0.00008 0.00014 0.00022 2.63110 R24 2.62661 -0.00004 0.00017 0.00009 0.00026 2.62687 R25 2.05460 0.00001 -0.00004 0.00002 -0.00001 2.05459 R26 2.64091 0.00005 -0.00042 0.00002 -0.00040 2.64051 R27 2.05501 -0.00005 0.00004 -0.00010 -0.00006 2.05495 R28 2.63857 -0.00004 0.00042 -0.00002 0.00041 2.63898 R29 2.84880 0.00017 0.00014 0.00007 0.00021 2.84901 R30 2.62873 -0.00001 -0.00022 -0.00012 -0.00034 2.62839 R31 2.05424 0.00001 -0.00002 0.00005 0.00003 2.05427 R32 2.05297 0.00001 0.00003 -0.00001 0.00002 2.05299 R33 2.07090 -0.00015 -0.00029 -0.00006 -0.00036 2.07055 R34 2.06764 -0.00019 -0.00037 -0.00017 -0.00053 2.06711 R35 2.06585 -0.00011 -0.00041 0.00011 -0.00031 2.06555 R36 2.86543 0.00004 -0.00004 0.00000 -0.00004 2.86540 R37 2.30600 0.00003 -0.00001 0.00004 0.00003 2.30604 R38 2.06398 0.00002 -0.00007 0.00004 -0.00003 2.06396 R39 2.05942 -0.00004 0.00004 -0.00004 -0.00001 2.05942 R40 2.06797 -0.00002 0.00007 -0.00004 0.00003 2.06800 R41 1.83813 0.00000 0.00002 -0.00002 0.00000 1.83813 A1 1.86347 0.00004 -0.00007 0.00005 -0.00002 1.86345 A2 1.93429 0.00001 -0.00025 0.00006 -0.00019 1.93410 A3 1.93298 0.00011 0.00012 0.00005 0.00017 1.93315 A4 1.91183 -0.00005 0.00006 -0.00005 0.00001 1.91184 A5 1.91856 -0.00006 0.00007 -0.00006 0.00001 1.91857 A6 1.90248 -0.00005 0.00007 -0.00006 0.00001 1.90249 A7 1.97027 0.00007 -0.00019 -0.00007 -0.00026 1.97001 A8 2.03154 0.00001 0.00003 0.00008 0.00011 2.03165 A9 2.14168 -0.00001 -0.00002 -0.00009 -0.00012 2.14156 A10 2.10975 0.00001 0.00000 0.00001 0.00001 2.10976 A11 2.09593 0.00000 0.00000 0.00003 0.00003 2.09596 A12 2.08874 0.00002 -0.00006 0.00004 -0.00002 2.08872 A13 2.09847 -0.00002 0.00006 -0.00008 -0.00002 2.09845 A14 2.07066 0.00000 -0.00002 -0.00002 -0.00004 2.07062 A15 2.09509 -0.00002 0.00012 -0.00015 -0.00004 2.09505 A16 2.11523 0.00002 -0.00008 0.00013 0.00005 2.11527 A17 2.11486 0.00000 0.00003 -0.00001 0.00001 2.11488 A18 2.06190 0.00000 -0.00002 0.00000 -0.00003 2.06188 A19 2.10618 0.00001 -0.00001 0.00002 0.00001 2.10620 A20 2.09263 0.00000 -0.00001 0.00002 0.00001 2.09265 A21 2.09697 0.00000 0.00001 -0.00002 -0.00002 2.09695 A22 2.09357 0.00000 0.00000 0.00001 0.00001 2.09357 A23 2.08252 0.00000 0.00000 -0.00002 -0.00002 2.08250 A24 2.07787 0.00000 -0.00002 -0.00004 -0.00005 2.07782 A25 2.12272 0.00001 0.00002 0.00006 0.00007 2.12280 A26 1.94444 -0.00002 -0.00005 -0.00018 -0.00022 1.94422 A27 1.92786 0.00001 0.00013 -0.00032 -0.00019 1.92767 A28 1.93139 0.00001 -0.00014 0.00039 0.00026 1.93165 A29 1.88365 -0.00003 0.00012 -0.00051 -0.00039 1.88326 A30 1.86290 0.00003 -0.00007 0.00058 0.00052 1.86342 A31 1.91182 0.00000 -0.00001 0.00004 0.00004 1.91186 A32 2.02859 -0.00004 0.00005 -0.00041 -0.00036 2.02823 A33 2.06033 0.00006 -0.00014 0.00039 0.00025 2.06057 A34 2.13853 -0.00002 0.00013 -0.00019 -0.00007 2.13846 A35 2.10151 0.00007 0.00006 0.00009 0.00016 2.10167 A36 2.09290 -0.00007 -0.00006 -0.00009 -0.00015 2.09275 A37 2.08704 0.00000 -0.00002 0.00000 -0.00001 2.08702 A38 2.09390 0.00007 -0.00002 0.00011 0.00010 2.09400 A39 2.07871 0.00001 0.00003 0.00011 0.00013 2.07884 A40 2.11034 -0.00008 -0.00002 -0.00022 -0.00024 2.11010 A41 2.11261 -0.00010 0.00013 -0.00019 -0.00005 2.11255 A42 2.08623 0.00006 -0.00009 0.00005 -0.00004 2.08619 A43 2.08428 0.00004 -0.00004 0.00014 0.00009 2.08437 A44 2.06529 0.00001 -0.00015 0.00010 -0.00005 2.06524 A45 2.10580 -0.00013 0.00059 -0.00001 0.00058 2.10638 A46 2.11199 0.00012 -0.00044 -0.00010 -0.00054 2.11145 A47 2.11255 0.00006 0.00007 0.00004 0.00011 2.11266 A48 2.08381 -0.00004 0.00003 -0.00012 -0.00009 2.08372 A49 2.08683 -0.00002 -0.00010 0.00008 -0.00002 2.08680 A50 2.09492 -0.00005 -0.00002 -0.00007 -0.00009 2.09482 A51 2.07791 0.00000 0.00001 -0.00006 -0.00006 2.07785 A52 2.11035 0.00006 0.00001 0.00013 0.00015 2.11050 A53 1.93620 0.00006 0.00012 0.00008 0.00020 1.93640 A54 1.94027 0.00012 0.00015 0.00033 0.00049 1.94076 A55 1.94205 0.00004 -0.00009 -0.00001 -0.00010 1.94194 A56 1.87484 -0.00007 0.00003 0.00007 0.00010 1.87493 A57 1.87913 -0.00008 -0.00026 -0.00045 -0.00071 1.87843 A58 1.88866 -0.00008 0.00004 -0.00005 -0.00001 1.88866 A59 2.03064 -0.00002 0.00011 -0.00024 -0.00013 2.03052 A60 2.12811 0.00001 -0.00012 0.00033 0.00020 2.12831 A61 2.12407 0.00001 0.00000 -0.00008 -0.00008 2.12399 A62 1.95628 -0.00003 0.00019 -0.00012 0.00007 1.95635 A63 1.87786 -0.00001 -0.00002 0.00004 0.00002 1.87788 A64 1.92314 -0.00002 0.00007 -0.00016 -0.00009 1.92304 A65 1.92948 -0.00001 0.00008 -0.00008 -0.00001 1.92947 A66 1.87863 0.00001 0.00004 0.00003 0.00007 1.87870 A67 1.89804 0.00006 -0.00038 0.00031 -0.00007 1.89797 A68 1.85433 0.00001 0.00008 -0.00016 -0.00008 1.85425 D1 3.11686 0.00001 -0.00026 -0.00028 -0.00055 3.11631 D2 -1.08533 -0.00002 -0.00038 -0.00028 -0.00065 -1.08598 D3 1.02846 0.00000 -0.00037 -0.00027 -0.00064 1.02782 D4 -1.80531 0.00000 0.00135 0.00073 0.00208 -1.80323 D5 1.35836 0.00000 0.00111 0.00085 0.00196 1.36032 D6 -3.12422 0.00001 -0.00032 0.00025 -0.00007 -3.12429 D7 0.00653 0.00000 0.00002 -0.00052 -0.00050 0.00603 D8 -0.00427 0.00001 -0.00008 0.00013 0.00005 -0.00422 D9 3.12648 0.00000 0.00025 -0.00064 -0.00039 3.12609 D10 3.12329 0.00000 0.00041 -0.00034 0.00006 3.12335 D11 -0.00623 0.00000 0.00021 -0.00012 0.00009 -0.00614 D12 0.00473 0.00000 0.00015 -0.00022 -0.00006 0.00467 D13 -3.12479 0.00000 -0.00004 0.00001 -0.00003 -3.12482 D14 0.00016 -0.00001 -0.00009 0.00012 0.00003 0.00019 D15 3.07115 -0.00001 0.00004 -0.00052 -0.00048 3.07067 D16 -3.13052 0.00000 -0.00042 0.00089 0.00046 -3.13006 D17 -0.05954 0.00000 -0.00029 0.00024 -0.00005 -0.05958 D18 -0.15371 0.00000 -0.00017 -0.00010 -0.00027 -0.15398 D19 2.97702 -0.00001 0.00016 -0.00086 -0.00070 2.97632 D20 0.00344 0.00001 0.00019 -0.00028 -0.00009 0.00335 D21 3.12184 0.00000 -0.00003 0.00002 -0.00001 3.12183 D22 -3.06670 0.00001 0.00004 0.00039 0.00043 -3.06627 D23 0.05170 0.00001 -0.00018 0.00068 0.00051 0.05221 D24 -1.65028 0.00003 -0.00086 0.00260 0.00174 -1.64854 D25 0.44307 -0.00001 -0.00065 0.00162 0.00097 0.44404 D26 2.56326 0.00000 -0.00066 0.00172 0.00106 2.56433 D27 1.41887 0.00002 -0.00072 0.00193 0.00121 1.42008 D28 -2.77096 -0.00002 -0.00051 0.00096 0.00044 -2.77052 D29 -0.65077 -0.00001 -0.00052 0.00106 0.00054 -0.65023 D30 -0.00298 0.00000 -0.00012 0.00019 0.00007 -0.00291 D31 3.13321 0.00000 -0.00018 0.00020 0.00002 3.13323 D32 -3.12080 0.00000 0.00011 -0.00012 0.00000 -3.12080 D33 0.01540 0.00000 0.00004 -0.00010 -0.00006 0.01534 D34 -0.00113 0.00000 -0.00006 0.00006 0.00000 -0.00112 D35 3.12807 0.00000 0.00014 -0.00017 -0.00003 3.12804 D36 -3.13733 0.00000 0.00001 0.00005 0.00006 -3.13728 D37 -0.00814 0.00000 0.00021 -0.00019 0.00002 -0.00811 D38 1.20301 -0.00002 0.00035 -0.00120 -0.00085 1.20216 D39 -1.59552 -0.00001 0.00024 -0.00054 -0.00030 -1.59582 D40 -0.91628 0.00000 0.00014 -0.00036 -0.00022 -0.91651 D41 2.56837 0.00001 0.00003 0.00030 0.00033 2.56870 D42 -2.96996 0.00000 0.00011 -0.00045 -0.00034 -2.97030 D43 0.51470 0.00001 0.00001 0.00021 0.00021 0.51491 D44 -1.61524 0.00002 -0.00045 0.00148 0.00102 -1.61422 D45 1.46278 0.00003 -0.00077 0.00160 0.00083 1.46361 D46 1.16654 0.00002 -0.00040 0.00090 0.00050 1.16704 D47 -2.03863 0.00003 -0.00072 0.00103 0.00031 -2.03832 D48 3.08232 -0.00003 0.00094 -0.00100 -0.00006 3.08225 D49 -0.08759 -0.00001 0.00034 -0.00069 -0.00035 -0.08794 D50 0.30672 -0.00001 0.00085 -0.00026 0.00058 0.30730 D51 -2.86319 0.00001 0.00025 0.00005 0.00030 -2.86289 D52 3.09192 0.00000 -0.00027 -0.00001 -0.00027 3.09165 D53 -0.02636 0.00000 0.00000 0.00010 0.00010 -0.02626 D54 0.01369 0.00000 0.00005 -0.00013 -0.00007 0.01361 D55 -3.10459 0.00000 0.00032 -0.00003 0.00030 -3.10430 D56 -3.08805 0.00000 0.00035 -0.00021 0.00013 -3.08792 D57 0.04902 -0.00001 0.00011 -0.00017 -0.00005 0.04896 D58 -0.00951 0.00000 0.00003 -0.00009 -0.00005 -0.00956 D59 3.12757 0.00000 -0.00020 -0.00004 -0.00024 3.12733 D60 -0.00837 0.00000 -0.00003 0.00028 0.00025 -0.00812 D61 -3.13717 0.00001 0.00009 0.00028 0.00036 -3.13681 D62 3.10948 0.00000 -0.00031 0.00018 -0.00012 3.10936 D63 -0.01932 0.00001 -0.00018 0.00018 -0.00001 -0.01933 D64 -0.00120 -0.00001 -0.00008 -0.00021 -0.00029 -0.00149 D65 3.12491 0.00000 -0.00019 -0.00050 -0.00069 3.12422 D66 3.12761 -0.00001 -0.00020 -0.00021 -0.00041 3.12721 D67 -0.02946 -0.00001 -0.00031 -0.00049 -0.00080 -0.03026 D68 0.00546 0.00001 0.00017 -0.00001 0.00016 0.00562 D69 -3.13627 0.00001 0.00009 0.00039 0.00049 -3.13578 D70 -3.12060 0.00001 0.00027 0.00028 0.00055 -3.12005 D71 0.02086 0.00001 0.00020 0.00068 0.00088 0.02174 D72 -1.38155 -0.00004 -0.01144 -0.01026 -0.02170 -1.40325 D73 0.70351 -0.00002 -0.01123 -0.00990 -0.02113 0.68238 D74 2.80999 -0.00001 -0.01114 -0.00974 -0.02088 2.78911 D75 1.74414 -0.00004 -0.01156 -0.01055 -0.02211 1.72204 D76 -2.45398 -0.00002 -0.01135 -0.01019 -0.02153 -2.47551 D77 -0.34751 -0.00001 -0.01125 -0.01003 -0.02128 -0.36879 D78 -0.00011 -0.00001 -0.00015 0.00015 0.00001 -0.00010 D79 -3.13710 0.00000 0.00009 0.00011 0.00020 -3.13690 D80 -3.14157 -0.00001 -0.00007 -0.00025 -0.00032 3.14130 D81 0.00463 -0.00001 0.00017 -0.00030 -0.00013 0.00450 D82 0.66725 0.00001 -0.00140 -0.00087 -0.00227 0.66498 D83 2.79207 -0.00003 -0.00119 -0.00103 -0.00222 2.78984 D84 -1.42437 0.00003 -0.00162 -0.00073 -0.00234 -1.42671 D85 -2.44609 -0.00001 -0.00080 -0.00120 -0.00199 -2.44809 D86 -0.32128 -0.00004 -0.00059 -0.00135 -0.00194 -0.32322 D87 1.74547 0.00001 -0.00102 -0.00105 -0.00207 1.74340 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.041002 0.001800 NO RMS Displacement 0.005536 0.001200 NO Predicted change in Energy=-1.627238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000263 -0.011915 -0.001891 2 8 0 -0.002308 -0.002818 1.421220 3 6 0 1.270939 -0.001014 1.961077 4 6 0 1.729526 -1.217784 2.477513 5 6 0 2.995763 -1.298257 3.059527 6 6 0 3.783184 -0.145105 3.112064 7 6 0 3.323146 1.065525 2.601307 8 6 0 2.057123 1.139202 2.021776 9 1 0 1.665320 2.071703 1.625840 10 1 0 3.945410 1.952362 2.657850 11 1 0 4.759856 -0.212547 3.583644 12 6 0 3.453438 -2.587611 3.698333 13 7 0 3.186112 -2.594412 5.143152 14 6 0 1.811887 -2.656170 5.530475 15 6 0 1.091473 -1.485010 5.767634 16 6 0 -0.259975 -1.553275 6.085822 17 6 0 -0.920492 -2.782087 6.164466 18 6 0 -0.189075 -3.944876 5.913222 19 6 0 1.164587 -3.886973 5.598891 20 1 0 1.730666 -4.792554 5.399552 21 1 0 -0.687053 -4.909827 5.964337 22 6 0 -2.381124 -2.848344 6.532045 23 1 0 -2.516287 -2.766753 7.616297 24 1 0 -2.942817 -2.031570 6.069525 25 1 0 -2.827709 -3.793613 6.213039 26 1 0 -0.815469 -0.635728 6.264837 27 1 0 1.596203 -0.526221 5.677843 28 6 0 4.173140 -2.136011 5.986675 29 6 0 3.827211 -2.085345 7.462120 30 1 0 3.217994 -2.937721 7.770679 31 1 0 4.763468 -2.062587 8.019401 32 1 0 3.262225 -1.175369 7.686414 33 8 0 5.276853 -1.816715 5.575574 34 1 0 2.930980 -3.439139 3.256110 35 1 0 4.529470 -2.716740 3.576893 36 8 0 0.931654 -2.315568 2.421313 37 1 0 0.059722 -2.003218 2.124138 38 1 0 -1.043520 -0.039000 -0.318372 39 1 0 0.479279 0.890790 -0.396038 40 1 0 0.529707 -0.893083 -0.384081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423142 0.000000 3 C 2.338371 1.382970 0.000000 4 C 3.254522 2.364561 1.399121 0.000000 5 C 4.472133 3.653853 2.421663 1.395912 0.000000 6 C 4.901524 4.148391 2.767111 2.402250 1.397337 7 C 4.356497 3.686815 2.399782 2.787193 2.429940 8 C 3.106601 2.430253 1.386312 2.422891 2.810548 9 H 3.124642 2.669548 2.136369 3.398557 3.896430 10 H 5.147503 4.575637 3.384370 3.872013 3.410235 11 H 5.962384 5.234335 3.853571 3.378894 2.136700 12 C 5.678933 4.879403 3.804188 2.517677 1.509958 13 N 6.579543 5.543930 4.529813 3.335023 2.461248 14 C 6.393835 5.217045 4.481415 3.375843 3.057952 15 C 6.053773 4.720653 4.089539 3.362056 3.315877 16 C 6.285202 4.922279 4.665484 4.134074 4.452340 17 C 6.822433 5.573669 5.495927 4.802423 5.213391 18 C 7.105814 5.979364 5.771061 4.787709 5.029051 19 C 6.909449 5.822478 5.324067 4.145688 4.062392 20 H 7.417842 6.463118 5.915515 4.617066 4.391617 21 H 7.749698 6.722167 6.629953 5.623965 5.919839 22 C 7.510569 6.314770 6.506812 5.999617 6.585747 23 H 8.482862 7.234529 7.346694 6.843489 7.300913 24 H 7.042927 5.862523 6.225612 5.949420 6.698102 25 H 7.805384 6.731609 7.018683 6.430976 7.077024 26 H 6.350310 4.952014 4.824760 4.599959 5.023788 27 H 5.922070 4.576902 3.767757 3.276912 3.067635 28 C 7.601816 6.544331 5.402446 4.373627 3.264391 29 C 8.640376 7.449471 6.414082 5.477158 4.549026 30 H 8.906569 7.700626 6.794612 5.761192 4.993213 31 H 9.551675 8.395907 7.290482 6.374247 5.320651 32 H 8.432322 7.161334 6.174448 5.429882 4.636182 33 O 7.887192 6.958334 5.692864 4.747654 3.435500 34 H 5.563230 4.876402 4.031569 2.642749 2.150864 35 H 6.374753 5.705200 4.539169 3.360832 2.152213 36 O 3.470767 2.687245 2.384134 1.358267 2.388050 37 H 2.913558 2.121213 2.345732 1.878837 3.161054 38 H 1.091045 2.027711 3.248700 4.110510 5.414032 39 H 1.095301 2.081558 2.641596 3.777102 4.802661 40 H 1.096738 2.081999 2.616291 3.119890 4.254883 6 7 8 9 10 6 C 0.000000 7 C 1.392168 0.000000 8 C 2.411941 1.394310 0.000000 9 H 3.407117 2.170787 1.086201 0.000000 10 H 2.152207 1.084846 2.152080 2.505613 0.000000 11 H 1.086657 2.159302 3.401679 4.315894 2.491435 12 C 2.533432 3.816522 4.318527 5.403869 4.683588 13 N 3.237424 4.458126 4.995746 6.037956 5.237023 14 C 4.005018 4.971412 5.174549 6.133550 5.834592 15 C 4.011571 4.638019 4.674444 5.489441 5.443458 16 C 5.212803 5.642581 5.397671 6.061243 6.459547 17 C 6.196402 6.746012 6.434639 7.130555 7.641228 18 C 6.169569 6.957628 6.785028 7.617062 7.903722 19 C 5.200283 6.178359 6.233363 7.179254 7.104966 20 H 5.571734 6.684553 6.833863 7.833466 7.610251 21 H 7.128889 7.943331 7.724316 8.549736 8.915280 22 C 7.549997 7.956617 7.479377 8.040610 8.836356 23 H 8.175848 8.598573 8.214088 8.762538 9.413277 24 H 7.585804 7.802745 7.171992 7.603822 8.657882 25 H 8.162816 8.630692 8.109312 8.696645 9.567170 26 H 5.597169 5.783065 5.422705 5.916484 6.509572 27 H 3.392839 3.870537 4.043873 4.813804 4.558783 28 C 3.518404 4.736353 5.561023 6.558270 5.277095 29 C 4.763346 5.814599 6.567212 7.484450 6.276788 30 H 5.460846 6.539070 7.142745 8.078624 7.112177 31 H 5.359072 6.419918 7.317600 8.220006 6.747982 32 H 4.717788 5.557304 6.236797 7.058621 5.961200 33 O 3.330797 4.579360 5.633257 6.615388 4.948919 34 H 3.405534 4.568868 4.821661 5.884645 5.518629 35 H 2.717778 4.088094 4.837270 5.910935 4.794402 36 O 3.649557 4.145289 3.655373 4.518760 5.230096 37 H 4.277003 4.504976 3.724902 4.408086 5.570461 38 H 5.922518 5.367707 4.059365 3.946244 6.141079 39 H 4.929061 4.135479 2.897779 2.624736 4.739961 40 H 4.834005 4.533430 3.500189 3.757572 5.386736 11 12 13 14 15 11 H 0.000000 12 C 2.713081 0.000000 13 N 3.253001 1.469357 0.000000 14 C 4.295575 2.460921 1.429101 0.000000 15 C 4.454886 3.328155 2.451176 1.395298 0.000000 16 C 5.766902 4.534247 3.721306 2.411929 1.390078 17 C 6.747557 5.025027 4.235859 2.807792 2.426497 18 C 6.621867 4.473902 3.715999 2.410624 2.777037 19 C 5.521647 3.246429 2.442331 1.392320 2.408993 20 H 5.783596 3.274731 2.648754 2.141933 3.388791 21 H 7.576342 5.260336 4.586601 3.392921 3.864094 22 C 8.162970 6.491534 5.743485 4.315253 3.808140 23 H 8.702214 7.142840 6.217999 4.805827 4.251630 24 H 8.295759 6.844254 6.224045 4.825755 4.082323 25 H 8.792548 6.872481 6.224853 4.825508 4.570342 26 H 6.200978 5.349800 4.594266 3.394772 2.145908 27 H 3.806936 3.408389 2.662916 2.145907 1.087240 28 C 3.133450 2.440988 1.376912 2.460528 3.157286 29 C 4.406788 3.815504 2.459222 2.849320 3.273522 30 H 5.228305 4.094144 2.650052 2.659873 3.262614 31 H 4.806101 4.545708 3.323206 3.906267 4.345986 32 H 4.472432 4.235066 2.913359 2.990706 2.913719 33 O 2.609296 2.728214 2.272222 3.565488 4.202894 34 H 3.723300 1.092531 2.083167 2.652951 3.675617 35 H 2.514778 1.090535 2.067060 3.347447 4.258676 36 O 4.519827 2.839750 3.545242 3.249262 3.451555 37 H 5.237167 3.786412 4.386146 3.885815 3.822056 38 H 6.995357 6.546142 7.365335 7.015122 6.609736 39 H 5.947987 6.140747 7.082104 7.034225 6.634008 40 H 5.839531 5.299597 6.364064 6.303525 6.205607 16 17 18 19 20 16 C 0.000000 17 C 1.397299 0.000000 18 C 2.398869 1.396486 0.000000 19 C 2.777162 2.426562 1.390883 0.000000 20 H 3.863490 3.414047 2.160514 1.086397 0.000000 21 H 3.385793 2.149843 1.087073 2.146707 2.485579 22 C 2.524993 1.507630 2.527924 3.810720 4.687143 23 H 2.984263 2.157455 3.115182 4.344382 5.201389 24 H 2.725192 2.159187 3.356824 4.531533 5.469310 25 H 3.410067 2.159403 2.659918 4.040337 4.736922 26 H 1.087434 2.151270 3.386217 3.864544 4.950832 27 H 2.160251 3.414599 3.863912 3.389275 4.277514 28 C 4.472351 5.137520 4.722955 3.502519 3.656175 29 C 4.345387 4.970920 4.689082 3.715785 3.997333 30 H 4.105083 4.441983 4.009068 3.135957 3.357797 31 H 5.406765 6.022115 5.701463 4.705231 4.849147 32 H 3.887235 4.732123 4.767163 4.013805 4.545266 33 O 5.566527 6.299668 5.875324 4.604046 4.632714 34 H 4.663256 4.870738 4.129256 2.968051 2.804787 35 H 5.530566 6.033397 5.406608 4.096383 3.932479 36 O 3.928066 4.202294 4.012992 3.552544 3.955222 37 H 3.999950 4.229859 4.264868 4.104043 4.615278 38 H 6.627268 7.040373 7.403966 7.395718 7.936437 39 H 6.966668 7.647849 7.977288 7.696483 8.213113 40 H 6.551267 6.968133 7.034637 6.720298 7.078035 21 22 23 24 25 21 H 0.000000 22 C 2.727981 0.000000 23 H 3.266165 1.095687 0.000000 24 H 3.658402 1.093867 1.764915 0.000000 25 H 2.426973 1.093040 1.766510 1.771622 0.000000 26 H 4.286574 2.723664 3.043106 2.551888 3.744868 27 H 4.950893 4.684127 5.068546 4.798145 5.525693 28 C 5.596073 6.615378 6.913895 7.117206 7.197971 29 C 5.531694 6.323814 6.381854 6.911982 6.983291 30 H 4.733019 5.735183 5.738907 6.455280 6.301534 31 H 6.483691 7.339948 7.324833 7.949202 7.992833 32 H 5.701624 5.998233 5.994049 6.469154 6.790680 33 O 6.729536 7.786122 8.111729 8.237301 8.366505 34 H 4.752640 6.268910 7.009712 6.663186 6.483177 35 H 6.141794 7.517083 8.121698 7.906816 7.889043 36 O 4.680108 5.306266 6.251378 5.329318 5.540272 37 H 4.873724 5.108973 6.114133 4.958037 5.316191 38 H 7.957667 7.523949 8.518724 6.955782 7.742079 39 H 8.686879 8.376238 9.303147 7.877464 8.749840 40 H 7.610332 7.754275 8.763262 7.416442 7.950302 26 27 28 29 30 26 H 0.000000 27 H 2.484495 0.000000 28 C 5.216747 3.054081 0.000000 29 C 5.008928 3.254522 1.516302 0.000000 30 H 4.882167 3.581271 2.176628 1.092198 0.000000 31 H 6.019880 4.227870 2.117983 1.089797 1.793380 32 H 4.351974 2.689122 2.154463 1.094337 1.764919 33 O 6.243893 3.901668 1.220301 2.394302 3.211547 34 H 5.563042 4.016405 3.270641 4.508493 4.551388 35 H 6.334353 4.220950 2.504249 3.998352 4.399618 36 O 4.543895 3.774702 4.821958 5.817817 5.850653 37 H 4.447627 4.143805 5.644204 6.534124 6.536927 38 H 6.614132 6.569636 8.447759 9.404659 9.591446 39 H 6.955134 6.336203 7.971522 9.045257 9.426204 40 H 6.788508 6.165948 7.443521 8.594062 8.826525 31 32 33 34 35 31 H 0.000000 32 H 1.775322 0.000000 33 O 2.509245 2.987590 0.000000 34 H 5.286005 4.986178 3.676315 0.000000 35 H 4.496504 4.568358 2.315891 1.783236 0.000000 36 O 6.788622 5.869659 5.392491 2.440615 3.800076 37 H 7.542074 6.471497 6.258246 3.404020 4.753762 38 H 10.360235 9.160097 8.823037 6.335181 7.307640 39 H 9.894257 8.794307 8.124496 6.172302 6.723281 40 H 9.482140 8.525211 7.675022 5.049703 5.917191 36 37 38 39 40 36 O 0.000000 37 H 0.972698 0.000000 38 H 4.073076 3.322823 0.000000 39 H 4.292184 3.860388 1.785906 0.000000 40 H 3.171003 2.782885 1.791317 1.784626 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.300593 2.037299 0.507443 2 8 0 -3.088256 1.854164 -0.215075 3 6 0 -2.699352 0.528867 -0.285424 4 6 0 -1.656474 0.140591 0.562624 5 6 0 -1.188720 -1.174424 0.539950 6 6 0 -1.782543 -2.081342 -0.341767 7 6 0 -2.817318 -1.691713 -1.187676 8 6 0 -3.279458 -0.376501 -1.160437 9 1 0 -4.076548 -0.039140 -1.816689 10 1 0 -3.261141 -2.407733 -1.871216 11 1 0 -1.399610 -3.098001 -0.366064 12 6 0 -0.003744 -1.569881 1.388135 13 7 0 1.250278 -1.493156 0.626194 14 6 0 1.690787 -0.182210 0.266052 15 6 0 1.330569 0.371249 -0.963086 16 6 0 1.714031 1.669415 -1.279375 17 6 0 2.451865 2.442351 -0.379033 18 6 0 2.795105 1.878974 0.851806 19 6 0 2.420157 0.579240 1.175321 20 1 0 2.684534 0.144456 2.135178 21 1 0 3.364238 2.466909 1.567450 22 6 0 2.882682 3.841513 -0.739159 23 1 0 3.775378 3.825260 -1.374264 24 1 0 2.097883 4.367415 -1.290578 25 1 0 3.122288 4.424710 0.153706 26 1 0 1.425510 2.095116 -2.237523 27 1 0 0.731160 -0.217660 -1.653004 28 6 0 1.679645 -2.624810 -0.030226 29 6 0 2.934668 -2.480757 -0.868879 30 1 0 3.672187 -1.828685 -0.395841 31 1 0 3.346671 -3.478396 -1.019301 32 1 0 2.689302 -2.050761 -1.844826 33 8 0 1.101318 -3.693705 0.079944 34 1 0 0.086463 -0.905981 2.251108 35 1 0 -0.101701 -2.600886 1.729745 36 8 0 -1.093731 1.052336 1.397448 37 1 0 -1.459668 1.916797 1.142615 38 1 0 -4.498400 3.110141 0.523592 39 1 0 -5.129896 1.519264 0.013903 40 1 0 -4.203086 1.659734 1.532515 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3756923 0.2807747 0.1872243 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1702.6529278834 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.42D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/263712/Gau-14397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 -0.000134 -0.000406 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -939.283105599 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021337 -0.000018953 0.000277599 2 8 0.000045558 0.000018184 -0.000158458 3 6 0.000006802 -0.000014922 0.000033116 4 6 -0.000009634 0.000022308 -0.000028448 5 6 0.000045422 0.000024047 0.000004083 6 6 0.000006413 -0.000028445 -0.000018103 7 6 0.000008052 -0.000001795 0.000005413 8 6 0.000008198 -0.000002323 -0.000003675 9 1 0.000009561 -0.000004621 -0.000001589 10 1 0.000012521 -0.000009233 -0.000002002 11 1 0.000004372 -0.000010427 0.000003286 12 6 -0.000039225 0.000044093 -0.000033381 13 7 0.000059227 -0.000055697 0.000001929 14 6 -0.000056594 -0.000007499 0.000022794 15 6 -0.000067123 -0.000111690 -0.000006400 16 6 -0.000015074 0.000303599 0.000013715 17 6 0.000129009 -0.000375548 -0.000054534 18 6 -0.000038120 0.000164691 0.000034020 19 6 0.000076717 -0.000002313 0.000034501 20 1 0.000008818 0.000010500 0.000002813 21 1 -0.000033871 0.000008273 -0.000006341 22 6 0.000023721 0.000211946 -0.000000658 23 1 -0.000031156 -0.000010051 -0.000015467 24 1 -0.000029908 -0.000029697 0.000041787 25 1 -0.000059601 -0.000015557 0.000003440 26 1 0.000018175 -0.000032229 -0.000024992 27 1 -0.000012152 0.000022948 0.000016699 28 6 0.000027479 -0.000093524 -0.000000866 29 6 0.000024578 0.000156349 0.000127669 30 1 -0.000013101 -0.000028538 0.000000490 31 1 -0.000020574 -0.000060488 -0.000029334 32 1 -0.000026096 -0.000037736 -0.000040554 33 8 -0.000038728 0.000001446 -0.000050164 34 1 -0.000003374 -0.000014504 0.000000562 35 1 -0.000006327 -0.000005938 0.000023028 36 8 -0.000000083 -0.000010311 -0.000035050 37 1 -0.000013401 -0.000010269 0.000013726 38 1 0.000004371 0.000004394 -0.000043196 39 1 0.000009757 0.000009243 -0.000040933 40 1 0.000006726 -0.000009711 -0.000066523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375548 RMS 0.000068846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000135837 RMS 0.000034053 Search for a local minimum. Step number 6 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.44D-06 DEPred=-1.63D-06 R= 2.11D+00 TightC=F SS= 1.41D+00 RLast= 5.31D-02 DXNew= 2.5227D-01 1.5919D-01 Trust test= 2.11D+00 RLast= 5.31D-02 DXMaxT set to 1.59D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00063 0.00552 0.00670 0.00810 0.01408 Eigenvalues --- 0.01410 0.01528 0.01534 0.01546 0.01913 Eigenvalues --- 0.01914 0.02024 0.02129 0.02140 0.02142 Eigenvalues --- 0.02153 0.02156 0.02167 0.02174 0.02179 Eigenvalues --- 0.02186 0.02188 0.02195 0.02202 0.02211 Eigenvalues --- 0.02222 0.02253 0.02277 0.04126 0.05693 Eigenvalues --- 0.06553 0.07106 0.07109 0.07190 0.07811 Eigenvalues --- 0.09772 0.10187 0.10626 0.13150 0.15989 Eigenvalues --- 0.15996 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16052 0.16170 0.16310 Eigenvalues --- 0.17327 0.22084 0.22125 0.22543 0.23052 Eigenvalues --- 0.23461 0.23870 0.24095 0.24559 0.24897 Eigenvalues --- 0.24912 0.24954 0.24996 0.24999 0.25017 Eigenvalues --- 0.25306 0.26273 0.27970 0.30842 0.31359 Eigenvalues --- 0.33024 0.33038 0.33654 0.34114 0.34198 Eigenvalues --- 0.34370 0.34457 0.34547 0.34686 0.34760 Eigenvalues --- 0.34806 0.35030 0.35135 0.35152 0.35218 Eigenvalues --- 0.35245 0.35256 0.35415 0.35748 0.36844 Eigenvalues --- 0.41188 0.42258 0.42475 0.42601 0.42716 Eigenvalues --- 0.43597 0.46034 0.46335 0.46452 0.46614 Eigenvalues --- 0.46965 0.47318 0.47538 0.48593 0.49528 Eigenvalues --- 0.51093 0.52842 0.53488 0.95313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.22112695D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01612 0.40994 -0.28267 -0.44711 0.30372 Iteration 1 RMS(Cart)= 0.00323881 RMS(Int)= 0.00000783 Iteration 2 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68935 -0.00014 0.00020 -0.00032 -0.00011 2.68923 R2 2.06178 0.00001 -0.00001 0.00003 0.00002 2.06179 R3 2.06982 0.00002 -0.00002 0.00006 0.00004 2.06986 R4 2.07253 0.00003 0.00000 0.00003 0.00003 2.07257 R5 2.61343 -0.00001 0.00002 -0.00002 0.00000 2.61344 R6 2.64395 -0.00001 0.00002 -0.00003 -0.00001 2.64395 R7 2.61975 0.00000 -0.00001 0.00000 -0.00001 2.61974 R8 2.63789 0.00002 0.00001 0.00001 0.00002 2.63791 R9 2.56675 0.00003 0.00003 0.00001 0.00003 2.56679 R10 2.64058 -0.00001 0.00000 0.00001 0.00000 2.64059 R11 2.85341 0.00001 0.00003 0.00002 0.00004 2.85345 R12 2.63082 0.00000 0.00000 -0.00001 -0.00001 2.63081 R13 2.05348 0.00000 -0.00001 0.00000 0.00000 2.05348 R14 2.63486 0.00000 0.00000 0.00001 0.00001 2.63487 R15 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R16 2.05262 0.00000 0.00000 0.00000 0.00000 2.05262 R17 2.77668 0.00005 -0.00002 0.00012 0.00010 2.77678 R18 2.06458 0.00001 0.00000 0.00001 0.00001 2.06460 R19 2.06081 -0.00001 0.00001 -0.00002 -0.00001 2.06080 R20 2.70061 0.00004 -0.00004 0.00010 0.00006 2.70067 R21 2.60199 -0.00004 -0.00002 -0.00003 -0.00004 2.60194 R22 2.63673 0.00002 -0.00004 -0.00007 -0.00011 2.63662 R23 2.63110 -0.00006 -0.00001 0.00008 0.00007 2.63117 R24 2.62687 -0.00005 0.00006 0.00002 0.00008 2.62694 R25 2.05459 0.00001 -0.00002 0.00003 0.00002 2.05460 R26 2.64051 0.00012 -0.00020 0.00019 -0.00001 2.64051 R27 2.05495 -0.00005 0.00000 -0.00009 -0.00009 2.05487 R28 2.63898 -0.00012 0.00021 -0.00020 0.00001 2.63899 R29 2.84901 0.00008 0.00018 -0.00010 0.00008 2.84909 R30 2.62839 0.00003 -0.00011 0.00001 -0.00010 2.62829 R31 2.05427 0.00001 -0.00001 0.00004 0.00003 2.05430 R32 2.05299 0.00000 0.00002 -0.00002 0.00000 2.05299 R33 2.07055 -0.00001 -0.00026 0.00016 -0.00010 2.07044 R34 2.06711 -0.00004 -0.00031 0.00010 -0.00021 2.06690 R35 2.06555 0.00005 -0.00031 0.00034 0.00002 2.06557 R36 2.86540 0.00006 0.00001 0.00007 0.00008 2.86548 R37 2.30604 -0.00001 0.00000 0.00000 -0.00001 2.30603 R38 2.06396 0.00003 -0.00003 0.00005 0.00002 2.06397 R39 2.05942 -0.00003 0.00000 -0.00004 -0.00004 2.05938 R40 2.06800 -0.00002 0.00003 -0.00005 -0.00002 2.06797 R41 1.83813 0.00000 0.00001 -0.00001 0.00000 1.83814 A1 1.86345 0.00003 0.00000 0.00008 0.00009 1.86354 A2 1.93410 0.00002 -0.00013 0.00014 0.00002 1.93412 A3 1.93315 0.00008 0.00022 -0.00002 0.00020 1.93335 A4 1.91184 -0.00004 -0.00004 -0.00006 -0.00010 1.91173 A5 1.91857 -0.00005 -0.00003 -0.00008 -0.00010 1.91847 A6 1.90249 -0.00004 -0.00002 -0.00007 -0.00009 1.90240 A7 1.97001 0.00009 -0.00002 0.00006 0.00003 1.97005 A8 2.03165 0.00000 0.00001 0.00004 0.00005 2.03171 A9 2.14156 -0.00001 -0.00001 -0.00007 -0.00008 2.14148 A10 2.10976 0.00001 0.00000 0.00002 0.00002 2.10978 A11 2.09596 -0.00001 0.00000 -0.00002 -0.00002 2.09594 A12 2.08872 0.00001 -0.00002 0.00003 0.00001 2.08873 A13 2.09845 0.00000 0.00002 -0.00002 0.00000 2.09845 A14 2.07062 0.00000 -0.00001 0.00001 -0.00001 2.07061 A15 2.09505 0.00003 0.00006 0.00001 0.00007 2.09512 A16 2.11527 -0.00003 -0.00004 -0.00004 -0.00009 2.11519 A17 2.11488 0.00000 0.00002 0.00000 0.00002 2.11489 A18 2.06188 0.00000 -0.00002 0.00000 -0.00001 2.06186 A19 2.10620 0.00000 0.00000 -0.00001 -0.00001 2.10619 A20 2.09265 -0.00001 0.00000 -0.00001 -0.00001 2.09263 A21 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A22 2.09357 0.00000 0.00000 0.00002 0.00002 2.09359 A23 2.08250 0.00000 0.00000 0.00000 0.00000 2.08250 A24 2.07782 0.00000 -0.00001 -0.00002 -0.00003 2.07779 A25 2.12280 0.00000 0.00001 0.00002 0.00003 2.12283 A26 1.94422 0.00003 -0.00002 0.00005 0.00003 1.94425 A27 1.92767 0.00001 0.00008 0.00014 0.00022 1.92789 A28 1.93165 -0.00002 -0.00007 -0.00012 -0.00018 1.93147 A29 1.88326 0.00001 0.00003 0.00014 0.00017 1.88343 A30 1.86342 -0.00004 -0.00003 -0.00023 -0.00025 1.86317 A31 1.91186 0.00001 0.00000 0.00001 0.00001 1.91187 A32 2.02823 0.00008 0.00002 0.00007 0.00009 2.02832 A33 2.06057 -0.00008 -0.00009 -0.00014 -0.00023 2.06035 A34 2.13846 -0.00001 0.00005 -0.00011 -0.00006 2.13840 A35 2.10167 0.00005 0.00008 0.00005 0.00013 2.10180 A36 2.09275 -0.00006 -0.00008 -0.00005 -0.00013 2.09262 A37 2.08702 0.00001 -0.00001 0.00001 0.00000 2.08702 A38 2.09400 0.00005 0.00005 0.00007 0.00012 2.09411 A39 2.07884 0.00000 0.00003 0.00005 0.00007 2.07891 A40 2.11010 -0.00005 -0.00008 -0.00011 -0.00020 2.10991 A41 2.11255 -0.00009 0.00000 -0.00017 -0.00017 2.11238 A42 2.08619 0.00005 0.00000 0.00006 0.00006 2.08625 A43 2.08437 0.00004 -0.00001 0.00012 0.00011 2.08448 A44 2.06524 0.00003 -0.00008 0.00015 0.00007 2.06531 A45 2.10638 -0.00014 0.00019 -0.00016 0.00003 2.10641 A46 2.11145 0.00011 -0.00011 0.00000 -0.00011 2.11134 A47 2.11266 0.00003 0.00009 -0.00004 0.00005 2.11271 A48 2.08372 -0.00003 -0.00001 -0.00010 -0.00011 2.08361 A49 2.08680 0.00000 -0.00007 0.00014 0.00006 2.08687 A50 2.09482 -0.00003 -0.00006 -0.00001 -0.00007 2.09475 A51 2.07785 -0.00001 0.00000 -0.00006 -0.00006 2.07779 A52 2.11050 0.00004 0.00006 0.00007 0.00013 2.11063 A53 1.93640 0.00002 0.00013 -0.00009 0.00004 1.93644 A54 1.94076 0.00007 0.00023 0.00012 0.00035 1.94111 A55 1.94194 0.00003 0.00000 0.00004 0.00004 1.94198 A56 1.87493 -0.00004 -0.00008 0.00011 0.00003 1.87496 A57 1.87843 -0.00004 -0.00023 -0.00020 -0.00044 1.87799 A58 1.88866 -0.00005 -0.00007 0.00001 -0.00006 1.88860 A59 2.03052 0.00003 0.00007 -0.00001 0.00006 2.03057 A60 2.12831 -0.00008 -0.00009 -0.00006 -0.00015 2.12817 A61 2.12399 0.00005 0.00002 0.00007 0.00009 2.12408 A62 1.95635 -0.00002 0.00004 -0.00007 -0.00002 1.95633 A63 1.87788 -0.00001 -0.00001 0.00002 0.00001 1.87789 A64 1.92304 -0.00003 0.00005 -0.00021 -0.00017 1.92287 A65 1.92947 0.00000 0.00001 -0.00008 -0.00007 1.92940 A66 1.87870 0.00001 0.00001 0.00000 0.00001 1.87872 A67 1.89797 0.00006 -0.00010 0.00035 0.00025 1.89823 A68 1.85425 0.00003 0.00007 0.00000 0.00007 1.85432 D1 3.11631 0.00001 -0.00011 -0.00015 -0.00026 3.11605 D2 -1.08598 -0.00001 -0.00024 -0.00009 -0.00032 -1.08630 D3 1.02782 0.00000 -0.00021 -0.00009 -0.00030 1.02752 D4 -1.80323 -0.00001 0.00062 0.00003 0.00064 -1.80259 D5 1.36032 -0.00001 0.00049 0.00025 0.00074 1.36106 D6 -3.12429 0.00001 -0.00013 0.00043 0.00029 -3.12399 D7 0.00603 0.00001 0.00003 0.00010 0.00013 0.00615 D8 -0.00422 0.00001 -0.00001 0.00020 0.00019 -0.00403 D9 3.12609 0.00000 0.00015 -0.00013 0.00003 3.12612 D10 3.12335 0.00000 0.00025 -0.00029 -0.00004 3.12330 D11 -0.00614 0.00000 0.00013 -0.00017 -0.00005 -0.00618 D12 0.00467 0.00000 0.00011 -0.00005 0.00006 0.00473 D13 -3.12482 0.00000 -0.00001 0.00006 0.00006 -3.12476 D14 0.00019 -0.00001 -0.00014 -0.00025 -0.00039 -0.00020 D15 3.07067 -0.00002 -0.00009 -0.00060 -0.00069 3.06998 D16 -3.13006 -0.00001 -0.00030 0.00007 -0.00022 -3.13028 D17 -0.05958 -0.00002 -0.00025 -0.00027 -0.00052 -0.06010 D18 -0.15398 -0.00001 -0.00012 -0.00038 -0.00050 -0.15448 D19 2.97632 -0.00001 0.00004 -0.00071 -0.00067 2.97565 D20 0.00335 0.00001 0.00018 0.00017 0.00034 0.00369 D21 3.12183 0.00000 0.00000 0.00003 0.00003 3.12186 D22 -3.06627 0.00002 0.00013 0.00051 0.00064 -3.06563 D23 0.05221 0.00000 -0.00005 0.00037 0.00032 0.05253 D24 -1.64854 -0.00004 -0.00057 -0.00042 -0.00099 -1.64954 D25 0.44404 0.00000 -0.00049 -0.00012 -0.00061 0.44343 D26 2.56433 0.00001 -0.00048 -0.00010 -0.00058 2.56375 D27 1.42008 -0.00004 -0.00052 -0.00078 -0.00130 1.41878 D28 -2.77052 0.00000 -0.00044 -0.00048 -0.00092 -2.77144 D29 -0.65023 0.00000 -0.00043 -0.00045 -0.00088 -0.65111 D30 -0.00291 0.00000 -0.00008 -0.00002 -0.00010 -0.00301 D31 3.13323 -0.00001 -0.00014 -0.00005 -0.00019 3.13304 D32 -3.12080 0.00001 0.00011 0.00012 0.00023 -3.12057 D33 0.01534 0.00000 0.00004 0.00009 0.00013 0.01547 D34 -0.00112 0.00000 -0.00007 -0.00004 -0.00011 -0.00123 D35 3.12804 0.00000 0.00005 -0.00016 -0.00011 3.12793 D36 -3.13728 0.00000 0.00000 -0.00001 -0.00001 -3.13729 D37 -0.00811 0.00000 0.00012 -0.00013 -0.00001 -0.00812 D38 1.20216 0.00003 0.00019 0.00104 0.00123 1.20338 D39 -1.59582 0.00004 0.00022 0.00160 0.00181 -1.59401 D40 -0.91651 -0.00001 0.00008 0.00075 0.00083 -0.91568 D41 2.56870 0.00000 0.00011 0.00130 0.00141 2.57011 D42 -2.97030 0.00000 0.00007 0.00078 0.00086 -2.96944 D43 0.51491 0.00001 0.00011 0.00134 0.00144 0.51635 D44 -1.61422 0.00004 0.00006 0.00202 0.00208 -1.61214 D45 1.46361 0.00005 -0.00009 0.00227 0.00218 1.46579 D46 1.16704 0.00002 0.00000 0.00144 0.00143 1.16847 D47 -2.03832 0.00002 -0.00015 0.00169 0.00153 -2.03679 D48 3.08225 -0.00002 0.00020 -0.00083 -0.00063 3.08162 D49 -0.08794 0.00001 0.00030 -0.00083 -0.00053 -0.08847 D50 0.30730 -0.00003 0.00024 -0.00028 -0.00004 0.30727 D51 -2.86289 0.00000 0.00034 -0.00027 0.00006 -2.86283 D52 3.09165 0.00000 -0.00010 -0.00014 -0.00024 3.09141 D53 -0.02626 0.00000 0.00000 -0.00004 -0.00003 -0.02630 D54 0.01361 -0.00001 0.00005 -0.00039 -0.00034 0.01328 D55 -3.10430 -0.00001 0.00015 -0.00028 -0.00013 -3.10442 D56 -3.08792 0.00000 0.00022 -0.00020 0.00002 -3.08790 D57 0.04896 0.00000 0.00002 -0.00006 -0.00004 0.04892 D58 -0.00956 0.00001 0.00008 0.00004 0.00012 -0.00944 D59 3.12733 0.00000 -0.00013 0.00019 0.00006 3.12739 D60 -0.00812 0.00001 -0.00005 0.00044 0.00038 -0.00773 D61 -3.13681 0.00001 0.00009 0.00023 0.00032 -3.13649 D62 3.10936 0.00001 -0.00016 0.00033 0.00018 3.10954 D63 -0.01933 0.00001 -0.00001 0.00012 0.00011 -0.01921 D64 -0.00149 0.00000 -0.00007 -0.00014 -0.00021 -0.00170 D65 3.12422 -0.00001 -0.00008 -0.00059 -0.00067 3.12355 D66 3.12721 -0.00001 -0.00021 0.00007 -0.00014 3.12706 D67 -0.03026 -0.00001 -0.00023 -0.00038 -0.00061 -0.03087 D68 0.00562 0.00000 0.00020 -0.00021 -0.00001 0.00560 D69 -3.13578 0.00001 0.00013 0.00009 0.00021 -3.13557 D70 -3.12005 0.00001 0.00021 0.00024 0.00045 -3.11960 D71 0.02174 0.00001 0.00014 0.00054 0.00068 0.02242 D72 -1.40325 -0.00002 -0.00549 -0.00527 -0.01077 -1.41402 D73 0.68238 0.00000 -0.00535 -0.00511 -0.01046 0.67192 D74 2.78911 0.00001 -0.00529 -0.00498 -0.01027 2.77884 D75 1.72204 -0.00002 -0.00551 -0.00573 -0.01124 1.71080 D76 -2.47551 -0.00001 -0.00537 -0.00557 -0.01094 -2.48645 D77 -0.36879 0.00000 -0.00530 -0.00545 -0.01074 -0.37953 D78 -0.00010 0.00000 -0.00020 0.00026 0.00005 -0.00005 D79 -3.13690 0.00000 0.00000 0.00011 0.00011 -3.13679 D80 3.14130 -0.00001 -0.00014 -0.00004 -0.00017 3.14112 D81 0.00450 0.00000 0.00007 -0.00019 -0.00012 0.00439 D82 0.66498 0.00002 -0.00052 -0.00034 -0.00086 0.66412 D83 2.78984 -0.00001 -0.00049 -0.00047 -0.00096 2.78888 D84 -1.42671 0.00004 -0.00059 -0.00015 -0.00074 -1.42746 D85 -2.44809 -0.00001 -0.00061 -0.00034 -0.00096 -2.44904 D86 -0.32322 -0.00004 -0.00059 -0.00047 -0.00105 -0.32428 D87 1.74340 0.00001 -0.00068 -0.00016 -0.00084 1.74256 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.019872 0.001800 NO RMS Displacement 0.003239 0.001200 NO Predicted change in Energy=-7.677731D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001850 -0.009818 -0.002997 2 8 0 -0.001172 -0.000845 1.420052 3 6 0 1.271885 -0.000118 1.960363 4 6 0 1.729672 -1.217460 2.476150 5 6 0 2.995539 -1.298859 3.058857 6 6 0 3.783559 -0.146155 3.112293 7 6 0 3.324334 1.065024 2.602124 8 6 0 2.058558 1.139693 2.022172 9 1 0 1.667297 2.072637 1.626748 10 1 0 3.946996 1.951527 2.659535 11 1 0 4.759933 -0.214337 3.584381 12 6 0 3.452096 -2.588572 3.697791 13 7 0 3.185231 -2.594841 5.142750 14 6 0 1.811149 -2.656692 5.530680 15 6 0 1.089817 -1.485652 5.765291 16 6 0 -0.261582 -1.554166 6.083819 17 6 0 -0.920891 -2.783409 6.165724 18 6 0 -0.188507 -3.946181 5.917203 19 6 0 1.164961 -3.887937 5.602331 20 1 0 1.731838 -4.793459 5.404999 21 1 0 -0.685771 -4.911390 5.970725 22 6 0 -2.381248 -2.850236 6.534471 23 1 0 -2.515063 -2.777269 7.619450 24 1 0 -2.942433 -2.029175 6.079244 25 1 0 -2.829703 -3.792339 6.208750 26 1 0 -0.817813 -0.636674 6.260532 27 1 0 1.593625 -0.526594 5.673116 28 6 0 4.172348 -2.135218 5.985463 29 6 0 3.826942 -2.083104 7.461025 30 1 0 3.217412 -2.934932 7.770509 31 1 0 4.763381 -2.060423 8.017962 32 1 0 3.262391 -1.172677 7.684524 33 8 0 5.275729 -1.815903 5.573496 34 1 0 2.929016 -3.439837 3.255781 35 1 0 4.528024 -2.718454 3.576305 36 8 0 0.931318 -2.314858 2.418828 37 1 0 0.059508 -2.001903 2.121924 38 1 0 -1.041829 -0.036301 -0.319908 39 1 0 0.481435 0.892700 -0.396935 40 1 0 0.530934 -0.891173 -0.385303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423081 0.000000 3 C 2.338347 1.382971 0.000000 4 C 3.254219 2.364596 1.399116 0.000000 5 C 4.471997 3.653874 2.421653 1.395920 0.000000 6 C 4.901525 4.148371 2.767089 2.402254 1.397339 7 C 4.356701 3.686782 2.399778 2.787212 2.429950 8 C 3.106886 2.430198 1.386306 2.422898 2.810549 9 H 3.125125 2.669426 2.136343 3.398545 3.896427 10 H 5.147828 4.575599 3.384374 3.872033 3.410240 11 H 5.962421 5.234311 3.853544 3.378892 2.136691 12 C 5.678908 4.879496 3.804217 2.517757 1.509980 13 N 6.579891 5.544407 4.530019 3.335654 2.461334 14 C 6.395396 5.218744 4.482785 3.377600 3.058823 15 C 6.052678 4.719747 4.088697 3.361516 3.315337 16 C 6.285200 4.922533 4.665777 4.134457 4.452461 17 C 6.826228 5.577629 5.499094 4.805272 5.214877 18 C 7.111959 5.985410 5.775876 4.792304 5.031561 19 C 6.914647 5.827590 5.328274 4.150103 4.064924 20 H 7.424453 6.469333 5.920574 4.622330 4.394719 21 H 7.757808 6.729840 6.635964 5.629524 5.922956 22 C 7.515692 6.319895 6.510839 6.002965 6.587603 23 H 8.490897 7.242976 7.353829 6.848672 7.304207 24 H 7.052678 5.871389 6.232394 5.955647 6.701912 25 H 7.804548 6.731095 7.018031 6.430413 7.076208 26 H 6.347960 4.949891 4.823225 4.598754 5.023034 27 H 5.917691 4.572564 3.763673 3.273591 3.065308 28 C 7.600792 6.543454 5.401183 4.373126 3.263342 29 C 8.639530 7.448732 6.412834 5.476939 4.548116 30 H 8.906376 7.700419 6.793821 5.761364 4.992558 31 H 9.550547 8.394953 7.289027 6.373826 5.319583 32 H 8.430976 7.160142 6.172765 5.429401 4.635076 33 O 7.884988 6.956380 5.690570 4.746179 3.433659 34 H 5.563539 4.876738 4.031856 2.642955 2.151045 35 H 6.374509 5.705124 4.539060 3.360670 2.152095 36 O 3.470210 2.687331 2.384155 1.358284 2.388074 37 H 2.913249 2.121448 2.345869 1.878902 3.161075 38 H 1.091055 2.027730 3.248726 4.110267 5.413913 39 H 1.095321 2.081532 2.641739 3.776968 4.802722 40 H 1.096756 2.082097 2.616321 3.119511 4.254729 6 7 8 9 10 6 C 0.000000 7 C 1.392163 0.000000 8 C 2.411929 1.394313 0.000000 9 H 3.407118 2.170809 1.086199 0.000000 10 H 2.152202 1.084846 2.152093 2.505663 0.000000 11 H 1.086656 2.159291 3.401664 4.315897 2.491420 12 C 2.533392 3.816487 4.318519 5.403850 4.683524 13 N 3.236791 4.457437 4.995412 6.037528 5.236039 14 C 4.005221 4.971654 5.175266 6.134161 5.834467 15 C 4.011097 4.637309 4.673525 5.488391 5.442738 16 C 5.213024 5.642795 5.397860 6.061332 6.459700 17 C 6.197612 6.747712 6.437148 7.133176 7.642598 18 C 6.171306 6.960027 6.788717 7.620904 7.905552 19 C 5.201757 6.180288 6.236435 7.182342 7.106273 20 H 5.573464 6.686851 6.837585 7.837258 7.611790 21 H 7.131130 7.946442 7.729038 8.554747 8.917744 22 C 7.551702 7.959037 7.482797 8.044323 8.838480 23 H 8.179845 8.604378 8.221321 8.770757 9.419155 24 H 7.588645 7.806203 7.177149 7.609151 8.660522 25 H 8.161982 8.629826 8.108482 8.695728 9.566221 26 H 5.596842 5.782482 5.421502 5.915072 6.509176 27 H 3.390923 3.867763 4.040058 4.809835 4.556436 28 C 3.516054 4.733673 5.558851 6.555892 5.273905 29 C 4.760790 5.811389 6.564657 7.481513 6.272716 30 H 5.458642 6.536305 7.140650 8.076162 7.108574 31 H 5.356310 6.416430 7.314800 8.216783 6.743513 32 H 4.714940 5.553551 6.233658 7.055000 5.956496 33 O 3.327484 4.575668 5.630066 6.611985 4.944718 34 H 3.405756 4.569171 4.821990 5.884986 5.518932 35 H 2.717767 4.088106 4.837240 5.910929 4.794454 36 O 3.649581 4.145326 3.655397 4.518757 5.230133 37 H 4.277054 4.505078 3.725021 4.408181 5.570566 38 H 5.922538 5.367921 4.059644 3.946702 6.141411 39 H 4.929292 4.135955 2.898344 2.625607 4.740595 40 H 4.834025 4.533708 3.500570 3.758170 5.387157 11 12 13 14 15 11 H 0.000000 12 C 2.712986 0.000000 13 N 3.251923 1.469409 0.000000 14 C 4.295172 2.461062 1.429131 0.000000 15 C 4.454477 3.327364 2.451248 1.395242 0.000000 16 C 5.766970 4.533710 3.721442 2.411999 1.390119 17 C 6.747979 5.025104 4.235832 2.807736 2.426410 18 C 6.622369 4.474693 3.715912 2.410561 2.776939 19 C 5.521892 3.247555 2.442294 1.392357 2.408979 20 H 5.783803 3.276488 2.648593 2.141929 3.388745 21 H 7.577113 5.261526 4.586567 3.392921 3.864014 22 C 8.163790 6.491773 5.743501 4.315235 3.808152 23 H 8.704939 7.142968 6.217770 4.805581 4.254566 24 H 8.297254 6.846477 6.224569 4.826101 4.080812 25 H 8.791587 6.871315 6.224933 4.825659 4.569475 26 H 6.200919 5.348801 4.594368 3.394790 2.145945 27 H 3.806025 3.406989 2.663108 2.145909 1.087249 28 C 3.130533 2.440848 1.376888 2.460493 3.157913 29 C 4.403537 3.815487 2.459282 2.849326 3.274800 30 H 5.225388 4.094151 2.649871 2.659291 3.263123 31 H 4.802571 4.545579 3.323102 3.906121 4.347408 32 H 4.469029 4.234948 2.913610 2.991229 2.915731 33 O 2.605311 2.727806 2.272107 3.565399 4.203298 34 H 3.723451 1.092538 2.083342 2.652943 3.674117 35 H 2.514847 1.090528 2.066911 3.347358 4.258255 36 O 4.519844 2.839892 3.546584 3.251857 3.451307 37 H 5.237191 3.786448 4.387152 3.888008 3.821279 38 H 6.995400 6.546095 7.365786 7.016789 6.608645 39 H 5.948272 6.140916 7.082482 7.035832 6.633228 40 H 5.839600 5.299623 6.364522 6.305146 6.204479 16 17 18 19 20 16 C 0.000000 17 C 1.397296 0.000000 18 C 2.398924 1.396492 0.000000 19 C 2.777291 2.426556 1.390831 0.000000 20 H 3.863618 3.414085 2.160546 1.086398 0.000000 21 H 3.385806 2.149793 1.087090 2.146714 2.485717 22 C 2.525049 1.507675 2.527891 3.810683 4.687142 23 H 2.988699 2.157484 3.110766 4.341074 5.196632 24 H 2.722613 2.159393 3.359357 4.533556 5.472174 25 H 3.408853 2.159481 2.661689 4.041562 4.738768 26 H 1.087388 2.151298 3.386257 3.864626 4.950911 27 H 2.160179 3.414479 3.863826 3.389306 4.277515 28 C 4.472922 5.137483 4.722426 3.501884 3.655035 29 C 4.346550 4.970930 4.688099 3.714608 3.995339 30 H 4.105464 4.441153 4.007200 3.133970 3.355100 31 H 5.408091 6.021996 5.700040 4.703584 4.846371 32 H 3.889238 4.732976 4.767016 4.013400 4.544106 33 O 5.566933 6.299595 5.874869 4.603539 4.631781 34 H 4.661917 4.870365 4.130193 2.969677 2.807964 35 H 5.530236 6.033240 5.406735 4.096665 3.932992 36 O 3.928590 4.205883 4.019185 3.558632 3.962514 37 H 4.000022 4.233704 4.271518 4.110035 4.622559 38 H 6.627248 7.044477 7.410592 7.401213 7.943447 39 H 6.967021 7.651718 7.983228 7.701486 8.219388 40 H 6.551120 6.971679 7.040756 6.725649 7.085027 21 22 23 24 25 21 H 0.000000 22 C 2.727785 0.000000 23 H 3.258692 1.095632 0.000000 24 H 3.662166 1.093755 1.764801 0.000000 25 H 2.430098 1.093053 1.766193 1.771504 0.000000 26 H 4.286563 2.723826 3.051141 2.546750 3.742808 27 H 4.950824 4.684107 5.072974 4.795676 5.524295 28 C 5.595416 6.615307 6.914015 7.116189 7.198933 29 C 5.530351 6.323656 6.381848 6.909173 6.985743 30 H 4.730798 5.734105 5.736631 6.451702 6.304113 31 H 6.481701 7.339637 7.324508 7.946016 7.995480 32 H 5.701147 5.998957 5.996493 6.466093 6.793685 33 O 6.728991 7.786053 8.112126 8.236471 8.367071 34 H 4.754269 6.268679 7.008466 6.666020 6.481291 35 H 6.142139 7.517058 8.121302 7.908700 7.887912 36 O 4.687529 5.310202 6.256024 5.337248 5.540013 37 H 4.881990 5.113465 6.119836 4.967170 5.315576 38 H 7.966514 7.529594 8.527410 6.966563 7.741298 39 H 8.694649 8.381462 9.311825 7.886769 8.749189 40 H 7.618504 7.758995 8.769921 7.426285 7.949351 26 27 28 29 30 26 H 0.000000 27 H 2.484393 0.000000 28 C 5.217567 3.055331 0.000000 29 C 5.010698 3.256846 1.516346 0.000000 30 H 4.883140 3.582713 2.176657 1.092208 0.000000 31 H 6.022071 4.230636 2.118009 1.089775 1.793326 32 H 4.354666 2.692205 2.154371 1.094325 1.764925 33 O 6.244506 3.902581 1.220298 2.394399 3.211816 34 H 5.561023 4.014196 3.270943 4.508999 4.552018 35 H 6.333787 4.220375 2.504139 3.998279 4.399536 36 O 4.542516 3.771860 4.822596 5.819115 5.852453 37 H 4.445404 4.140171 5.644480 6.534994 6.538303 38 H 6.611568 6.565238 8.446941 9.404109 9.591562 39 H 6.953337 6.332209 7.970328 9.044078 9.425681 40 H 6.786090 6.161710 7.442728 8.593558 8.826742 31 32 33 34 35 31 H 0.000000 32 H 1.775456 0.000000 33 O 2.509522 2.987258 0.000000 34 H 5.286402 4.986474 3.676415 0.000000 35 H 4.496300 4.568229 2.315693 1.783243 0.000000 36 O 6.789679 5.870778 5.392105 2.440669 3.799860 37 H 7.542751 6.472139 6.257548 3.404021 4.753557 38 H 10.359422 9.159072 8.821040 6.335395 7.307373 39 H 9.892749 8.792580 8.122058 6.172833 6.723240 40 H 9.481329 8.524213 7.673037 5.050147 5.916927 36 37 38 39 40 36 O 0.000000 37 H 0.972700 0.000000 38 H 4.072568 3.322512 0.000000 39 H 4.291776 3.860233 1.785864 0.000000 40 H 3.170227 2.782473 1.791276 1.784597 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.299105 2.042649 0.506778 2 8 0 -3.087094 1.857991 -0.215781 3 6 0 -2.699430 0.532299 -0.285527 4 6 0 -1.657336 0.143222 0.563111 5 6 0 -1.190664 -1.172191 0.540757 6 6 0 -1.785091 -2.078774 -0.340901 7 6 0 -2.819121 -1.688360 -1.187350 8 6 0 -3.279973 -0.372681 -1.160642 9 1 0 -4.076382 -0.034642 -1.817370 10 1 0 -3.263291 -2.404106 -1.870953 11 1 0 -1.403006 -3.095757 -0.364922 12 6 0 -0.005911 -1.568493 1.388898 13 7 0 1.247991 -1.494354 0.626405 14 6 0 1.691191 -0.184342 0.266046 15 6 0 1.329720 0.370984 -0.961819 16 6 0 1.715713 1.668453 -1.278068 17 6 0 2.457838 2.438583 -0.378854 18 6 0 2.802513 1.873308 0.850720 19 6 0 2.424821 0.574414 1.174193 20 1 0 2.690200 0.138123 2.133090 21 1 0 3.374825 2.459299 1.565450 22 6 0 2.892209 3.836676 -0.739051 23 1 0 3.789814 3.818455 -1.367050 24 1 0 2.112227 4.361967 -1.297620 25 1 0 3.125587 4.421847 0.154187 26 1 0 1.425918 2.095681 -2.235099 27 1 0 0.727159 -0.215730 -1.650874 28 6 0 1.674107 -2.626817 -0.030689 29 6 0 2.928618 -2.485505 -0.870652 30 1 0 3.667778 -1.834529 -0.398644 31 1 0 3.338697 -3.483946 -1.020858 32 1 0 2.682943 -2.055461 -1.846486 33 8 0 1.093296 -3.694319 0.079877 34 1 0 0.085547 -0.904201 2.251446 35 1 0 -0.105186 -2.599154 1.731146 36 8 0 -1.094151 1.054603 1.398062 37 1 0 -1.458768 1.919450 1.142643 38 1 0 -4.495823 3.115705 0.522681 39 1 0 -5.129061 1.525422 0.013443 40 1 0 -4.202117 1.665294 1.531995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3757972 0.2806122 0.1871714 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1702.5747603146 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.42D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/263712/Gau-14397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000036 0.000816 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -939.283104132 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018885 -0.000000568 0.000212241 2 8 0.000040987 -0.000001517 -0.000134030 3 6 0.000004209 -0.000011365 0.000022268 4 6 -0.000012638 0.000015182 -0.000016162 5 6 0.000018733 0.000004344 0.000011566 6 6 0.000015407 -0.000015206 -0.000001286 7 6 -0.000000553 -0.000003528 -0.000001446 8 6 0.000012120 0.000000966 -0.000007049 9 1 0.000009075 -0.000003785 -0.000001543 10 1 0.000013590 -0.000010424 -0.000004575 11 1 -0.000001726 -0.000011396 -0.000005236 12 6 -0.000000421 0.000053268 -0.000034279 13 7 0.000019646 -0.000037513 -0.000017170 14 6 -0.000044228 -0.000035691 0.000000160 15 6 -0.000073143 -0.000035795 -0.000013938 16 6 0.000022290 0.000214950 0.000010240 17 6 0.000067147 -0.000281066 -0.000023595 18 6 -0.000059417 0.000115342 0.000020459 19 6 0.000071411 0.000010955 0.000023481 20 1 0.000002039 0.000008465 0.000002398 21 1 -0.000026328 0.000011551 -0.000001687 22 6 0.000047617 0.000125862 -0.000010459 23 1 -0.000018837 0.000011142 0.000031629 24 1 -0.000034059 0.000022189 0.000000479 25 1 -0.000052037 -0.000034283 -0.000011890 26 1 0.000008424 -0.000016016 -0.000013227 27 1 0.000002589 0.000010845 0.000011561 28 6 0.000019770 -0.000108815 0.000008881 29 6 0.000015446 0.000114331 0.000073382 30 1 -0.000008943 -0.000021479 -0.000000610 31 1 -0.000012016 -0.000037706 -0.000015193 32 1 -0.000017970 -0.000024920 -0.000027007 33 8 -0.000009619 0.000012118 -0.000006545 34 1 -0.000013347 0.000001540 0.000025818 35 1 -0.000000658 -0.000021635 0.000002479 36 8 -0.000002889 -0.000013752 -0.000011001 37 1 -0.000003814 -0.000004925 0.000008305 38 1 0.000004366 0.000003701 -0.000031065 39 1 0.000010900 0.000003812 -0.000032557 40 1 0.000005763 -0.000009179 -0.000043800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281066 RMS 0.000050537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000114211 RMS 0.000023188 Search for a local minimum. Step number 7 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 1.47D-06 DEPred=-7.68D-07 R=-1.91D+00 Trust test=-1.91D+00 RLast= 2.71D-02 DXMaxT set to 7.96D-02 ITU= -1 1 1 -1 1 1 0 Eigenvalues --- 0.00057 0.00554 0.00674 0.00865 0.01296 Eigenvalues --- 0.01410 0.01524 0.01532 0.01538 0.01912 Eigenvalues --- 0.01918 0.02007 0.02132 0.02134 0.02142 Eigenvalues --- 0.02144 0.02156 0.02160 0.02175 0.02179 Eigenvalues --- 0.02185 0.02187 0.02193 0.02196 0.02206 Eigenvalues --- 0.02221 0.02242 0.02260 0.04197 0.06311 Eigenvalues --- 0.06557 0.07103 0.07110 0.07200 0.07621 Eigenvalues --- 0.09773 0.10183 0.10624 0.13177 0.15920 Eigenvalues --- 0.15993 0.15996 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16046 0.16087 0.16264 Eigenvalues --- 0.16833 0.22081 0.22120 0.22341 0.22995 Eigenvalues --- 0.23464 0.23867 0.24065 0.24586 0.24881 Eigenvalues --- 0.24900 0.24966 0.24990 0.24998 0.25049 Eigenvalues --- 0.25346 0.25592 0.28792 0.30819 0.31375 Eigenvalues --- 0.32982 0.33047 0.33217 0.34039 0.34199 Eigenvalues --- 0.34422 0.34490 0.34576 0.34686 0.34755 Eigenvalues --- 0.34863 0.35053 0.35138 0.35154 0.35213 Eigenvalues --- 0.35255 0.35259 0.35360 0.35415 0.35869 Eigenvalues --- 0.41206 0.42273 0.42437 0.42499 0.42604 Eigenvalues --- 0.43145 0.46043 0.46407 0.46455 0.46615 Eigenvalues --- 0.46800 0.47131 0.47506 0.47861 0.48636 Eigenvalues --- 0.49886 0.52848 0.53357 0.95340 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.21943488D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56270 -0.32342 -0.74371 0.31897 0.18545 Iteration 1 RMS(Cart)= 0.00222795 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68923 -0.00011 -0.00027 -0.00011 -0.00038 2.68885 R2 2.06179 0.00001 0.00003 0.00001 0.00004 2.06184 R3 2.06986 0.00002 0.00006 0.00002 0.00007 2.06993 R4 2.07257 0.00002 0.00006 0.00002 0.00008 2.07265 R5 2.61344 0.00000 -0.00001 0.00000 -0.00001 2.61342 R6 2.64395 -0.00001 -0.00002 -0.00002 -0.00004 2.64391 R7 2.61974 0.00000 0.00000 0.00001 0.00001 2.61975 R8 2.63791 0.00001 -0.00001 0.00005 0.00004 2.63795 R9 2.56679 0.00002 0.00002 0.00003 0.00005 2.56684 R10 2.64059 0.00000 0.00001 -0.00002 -0.00001 2.64058 R11 2.85345 0.00000 0.00002 -0.00002 0.00001 2.85345 R12 2.63081 0.00001 0.00000 0.00002 0.00002 2.63082 R13 2.05348 -0.00001 -0.00001 -0.00002 -0.00003 2.05345 R14 2.63487 0.00000 0.00001 0.00000 0.00001 2.63488 R15 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R16 2.05262 0.00000 0.00000 0.00000 0.00000 2.05262 R17 2.77678 0.00002 0.00010 0.00001 0.00011 2.77689 R18 2.06460 -0.00001 -0.00001 -0.00003 -0.00004 2.06456 R19 2.06080 0.00000 -0.00001 0.00002 0.00001 2.06081 R20 2.70067 0.00003 0.00005 0.00008 0.00013 2.70080 R21 2.60194 0.00000 -0.00002 0.00003 0.00001 2.60195 R22 2.63662 0.00003 0.00000 0.00005 0.00005 2.63667 R23 2.63117 -0.00005 -0.00003 -0.00006 -0.00008 2.63109 R24 2.62694 -0.00004 -0.00005 -0.00003 -0.00008 2.62687 R25 2.05460 0.00001 0.00003 0.00000 0.00003 2.05464 R26 2.64051 0.00011 0.00018 0.00011 0.00028 2.64079 R27 2.05487 -0.00003 -0.00011 0.00000 -0.00011 2.05476 R28 2.63899 -0.00009 -0.00018 -0.00005 -0.00023 2.63876 R29 2.84909 0.00004 0.00011 -0.00003 0.00008 2.84917 R30 2.62829 0.00005 0.00002 0.00007 0.00009 2.62838 R31 2.05430 0.00000 0.00004 -0.00001 0.00003 2.05433 R32 2.05299 0.00000 -0.00001 0.00000 -0.00001 2.05299 R33 2.07044 0.00003 -0.00017 0.00025 0.00009 2.07053 R34 2.06690 0.00002 -0.00023 0.00025 0.00001 2.06691 R35 2.06557 0.00006 -0.00001 0.00024 0.00023 2.06580 R36 2.86548 0.00003 0.00009 0.00003 0.00012 2.86560 R37 2.30603 0.00000 0.00001 -0.00002 -0.00001 2.30602 R38 2.06397 0.00002 0.00005 0.00001 0.00005 2.06403 R39 2.05938 -0.00002 -0.00007 0.00001 -0.00006 2.05932 R40 2.06797 -0.00002 -0.00004 -0.00001 -0.00006 2.06792 R41 1.83814 0.00000 -0.00001 0.00001 0.00000 1.83813 A1 1.86354 0.00002 0.00013 0.00006 0.00019 1.86373 A2 1.93412 0.00002 0.00012 0.00005 0.00018 1.93430 A3 1.93335 0.00005 0.00024 0.00011 0.00035 1.93369 A4 1.91173 -0.00003 -0.00017 -0.00007 -0.00024 1.91149 A5 1.91847 -0.00003 -0.00016 -0.00008 -0.00024 1.91822 A6 1.90240 -0.00003 -0.00016 -0.00007 -0.00023 1.90217 A7 1.97005 0.00007 0.00016 0.00020 0.00036 1.97041 A8 2.03171 0.00000 0.00003 -0.00001 0.00002 2.03173 A9 2.14148 0.00000 -0.00005 0.00001 -0.00004 2.14144 A10 2.10978 0.00000 0.00002 0.00000 0.00001 2.10979 A11 2.09594 0.00000 -0.00001 -0.00001 -0.00002 2.09592 A12 2.08873 0.00002 0.00005 0.00003 0.00008 2.08882 A13 2.09845 -0.00001 -0.00005 -0.00002 -0.00007 2.09838 A14 2.07061 0.00001 0.00000 0.00002 0.00002 2.07064 A15 2.09512 -0.00003 -0.00004 -0.00010 -0.00015 2.09497 A16 2.11519 0.00002 0.00001 0.00010 0.00011 2.11530 A17 2.11489 -0.00001 0.00000 -0.00003 -0.00003 2.11486 A18 2.06186 0.00000 0.00000 0.00001 0.00001 2.06187 A19 2.10619 0.00000 0.00001 0.00001 0.00002 2.10621 A20 2.09263 0.00000 0.00000 0.00001 0.00001 2.09264 A21 2.09695 0.00000 -0.00001 -0.00001 -0.00002 2.09693 A22 2.09359 0.00000 0.00001 0.00000 0.00001 2.09360 A23 2.08250 0.00000 -0.00001 0.00000 0.00000 2.08249 A24 2.07779 0.00000 -0.00002 -0.00001 -0.00003 2.07776 A25 2.12283 0.00000 0.00003 0.00000 0.00003 2.12286 A26 1.94425 0.00001 0.00000 0.00006 0.00007 1.94431 A27 1.92789 0.00000 0.00000 -0.00006 -0.00005 1.92783 A28 1.93147 0.00001 0.00005 0.00017 0.00022 1.93169 A29 1.88343 -0.00002 -0.00010 -0.00024 -0.00034 1.88309 A30 1.86317 0.00000 0.00002 0.00004 0.00006 1.86323 A31 1.91187 0.00000 0.00002 0.00001 0.00004 1.91191 A32 2.02832 -0.00001 -0.00006 -0.00004 -0.00009 2.02823 A33 2.06035 0.00002 0.00001 -0.00007 -0.00006 2.06029 A34 2.13840 -0.00001 -0.00015 0.00003 -0.00012 2.13828 A35 2.10180 0.00001 0.00012 -0.00006 0.00006 2.10186 A36 2.09262 -0.00002 -0.00012 0.00002 -0.00010 2.09252 A37 2.08702 0.00001 0.00001 0.00003 0.00005 2.08707 A38 2.09411 0.00002 0.00016 -0.00002 0.00015 2.09426 A39 2.07891 0.00000 0.00007 -0.00008 -0.00001 2.07890 A40 2.10991 -0.00002 -0.00023 0.00010 -0.00013 2.10978 A41 2.11238 -0.00005 -0.00026 -0.00002 -0.00028 2.11210 A42 2.08625 0.00003 0.00014 0.00004 0.00018 2.08643 A43 2.08448 0.00002 0.00012 -0.00002 0.00010 2.08458 A44 2.06531 0.00002 0.00013 0.00002 0.00015 2.06546 A45 2.10641 -0.00010 -0.00035 -0.00006 -0.00041 2.10600 A46 2.11134 0.00008 0.00022 0.00004 0.00026 2.11160 A47 2.11271 0.00001 0.00006 -0.00002 0.00004 2.11276 A48 2.08361 -0.00002 -0.00013 -0.00003 -0.00016 2.08344 A49 2.08687 0.00001 0.00007 0.00005 0.00012 2.08699 A50 2.09475 -0.00002 -0.00010 0.00000 -0.00011 2.09465 A51 2.07779 -0.00001 -0.00005 -0.00003 -0.00008 2.07771 A52 2.11063 0.00002 0.00016 0.00003 0.00019 2.11082 A53 1.93644 0.00000 0.00007 -0.00009 -0.00002 1.93642 A54 1.94111 0.00003 0.00038 -0.00011 0.00028 1.94139 A55 1.94198 0.00002 0.00015 0.00002 0.00017 1.94215 A56 1.87496 -0.00002 -0.00009 0.00004 -0.00005 1.87491 A57 1.87799 -0.00002 -0.00036 0.00010 -0.00027 1.87773 A58 1.88860 -0.00002 -0.00018 0.00004 -0.00014 1.88846 A59 2.03057 0.00000 -0.00006 0.00014 0.00008 2.03065 A60 2.12817 -0.00001 0.00002 -0.00010 -0.00008 2.12809 A61 2.12408 0.00001 0.00006 -0.00004 0.00002 2.12410 A62 1.95633 -0.00002 -0.00017 0.00004 -0.00014 1.95619 A63 1.87789 -0.00001 0.00001 0.00002 0.00003 1.87792 A64 1.92287 -0.00002 -0.00014 -0.00009 -0.00024 1.92263 A65 1.92940 0.00000 -0.00012 0.00000 -0.00013 1.92928 A66 1.87872 0.00001 -0.00001 0.00000 -0.00001 1.87871 A67 1.89823 0.00004 0.00046 0.00003 0.00049 1.89872 A68 1.85432 0.00001 0.00000 0.00013 0.00013 1.85445 D1 3.11605 0.00000 -0.00007 0.00013 0.00006 3.11611 D2 -1.08630 0.00000 -0.00013 0.00011 -0.00002 -1.08632 D3 1.02752 0.00000 -0.00008 0.00013 0.00005 1.02756 D4 -1.80259 -0.00001 -0.00013 -0.00042 -0.00055 -1.80315 D5 1.36106 -0.00001 0.00005 -0.00028 -0.00023 1.36083 D6 -3.12399 0.00001 0.00039 0.00020 0.00059 -3.12341 D7 0.00615 0.00000 -0.00003 0.00039 0.00036 0.00651 D8 -0.00403 0.00000 0.00021 0.00006 0.00027 -0.00376 D9 3.12612 0.00000 -0.00021 0.00025 0.00004 3.12616 D10 3.12330 0.00000 -0.00024 0.00001 -0.00023 3.12307 D11 -0.00618 0.00000 -0.00013 -0.00006 -0.00019 -0.00637 D12 0.00473 0.00000 -0.00005 0.00016 0.00011 0.00484 D13 -3.12476 0.00000 0.00006 0.00009 0.00015 -3.12461 D14 -0.00020 -0.00001 -0.00024 -0.00028 -0.00052 -0.00072 D15 3.06998 -0.00001 -0.00063 -0.00008 -0.00071 3.06927 D16 -3.13028 0.00000 0.00018 -0.00047 -0.00029 -3.13058 D17 -0.06010 0.00000 -0.00021 -0.00027 -0.00048 -0.06059 D18 -0.15448 -0.00001 -0.00026 -0.00018 -0.00044 -0.15492 D19 2.97565 -0.00001 -0.00068 0.00001 -0.00067 2.97498 D20 0.00369 0.00001 0.00013 0.00028 0.00041 0.00410 D21 3.12186 0.00000 0.00005 0.00011 0.00016 3.12202 D22 -3.06563 0.00001 0.00053 0.00009 0.00061 -3.06501 D23 0.05253 0.00001 0.00045 -0.00008 0.00037 0.05290 D24 -1.64954 0.00001 0.00026 -0.00023 0.00003 -1.64951 D25 0.44343 -0.00001 0.00014 -0.00053 -0.00039 0.44304 D26 2.56375 0.00000 0.00020 -0.00044 -0.00024 2.56352 D27 1.41878 0.00001 -0.00014 -0.00004 -0.00017 1.41861 D28 -2.77144 -0.00001 -0.00026 -0.00033 -0.00059 -2.77203 D29 -0.65111 0.00000 -0.00020 -0.00024 -0.00044 -0.65155 D30 -0.00301 0.00000 0.00002 -0.00006 -0.00004 -0.00304 D31 3.13304 0.00000 -0.00003 -0.00010 -0.00013 3.13291 D32 -3.12057 0.00000 0.00010 0.00011 0.00021 -3.12036 D33 0.01547 0.00000 0.00005 0.00007 0.00012 0.01559 D34 -0.00123 0.00000 -0.00006 -0.00016 -0.00022 -0.00145 D35 3.12793 0.00000 -0.00018 -0.00008 -0.00027 3.12767 D36 -3.13729 0.00000 -0.00001 -0.00012 -0.00013 -3.13742 D37 -0.00812 0.00000 -0.00013 -0.00004 -0.00017 -0.00829 D38 1.20338 -0.00002 0.00027 -0.00088 -0.00061 1.20277 D39 -1.59401 0.00000 0.00088 -0.00066 0.00022 -1.59379 D40 -0.91568 -0.00001 0.00033 -0.00069 -0.00036 -0.91604 D41 2.57011 0.00001 0.00094 -0.00047 0.00047 2.57058 D42 -2.96944 0.00000 0.00034 -0.00060 -0.00026 -2.96970 D43 0.51635 0.00001 0.00095 -0.00039 0.00056 0.51692 D44 -1.61214 0.00002 0.00197 0.00113 0.00310 -1.60903 D45 1.46579 0.00003 0.00221 0.00104 0.00325 1.46904 D46 1.16847 0.00002 0.00136 0.00089 0.00225 1.17073 D47 -2.03679 0.00002 0.00161 0.00079 0.00240 -2.03439 D48 3.08162 -0.00003 -0.00128 -0.00049 -0.00177 3.07986 D49 -0.08847 0.00000 -0.00046 -0.00043 -0.00089 -0.08936 D50 0.30727 -0.00002 -0.00065 -0.00024 -0.00089 0.30637 D51 -2.86283 0.00001 0.00017 -0.00018 -0.00002 -2.86284 D52 3.09141 0.00000 0.00002 -0.00012 -0.00009 3.09131 D53 -0.02630 0.00000 0.00000 -0.00029 -0.00028 -0.02658 D54 0.01328 0.00000 -0.00021 -0.00002 -0.00023 0.01305 D55 -3.10442 -0.00001 -0.00023 -0.00019 -0.00042 -3.10484 D56 -3.08790 0.00000 -0.00014 0.00028 0.00014 -3.08776 D57 0.04892 0.00000 -0.00015 0.00007 -0.00008 0.04884 D58 -0.00944 0.00000 0.00011 0.00018 0.00029 -0.00915 D59 3.12739 0.00000 0.00010 -0.00003 0.00006 3.12746 D60 -0.00773 0.00000 0.00024 -0.00011 0.00013 -0.00760 D61 -3.13649 0.00000 0.00025 -0.00005 0.00019 -3.13629 D62 3.10954 0.00000 0.00027 0.00005 0.00032 3.10986 D63 -0.01921 0.00001 0.00027 0.00011 0.00038 -0.01883 D64 -0.00170 0.00000 -0.00016 0.00008 -0.00007 -0.00177 D65 3.12355 0.00000 -0.00037 0.00011 -0.00026 3.12329 D66 3.12706 0.00000 -0.00016 0.00002 -0.00013 3.12693 D67 -0.03087 0.00000 -0.00037 0.00006 -0.00032 -0.03119 D68 0.00560 0.00000 0.00004 0.00008 0.00013 0.00573 D69 -3.13557 0.00000 0.00024 -0.00003 0.00021 -3.13536 D70 -3.11960 0.00000 0.00026 0.00005 0.00031 -3.11928 D71 0.02242 0.00000 0.00046 -0.00006 0.00040 0.02282 D72 -1.41402 -0.00001 -0.00303 -0.00187 -0.00490 -1.41892 D73 0.67192 0.00000 -0.00285 -0.00194 -0.00479 0.66712 D74 2.77884 0.00000 -0.00272 -0.00194 -0.00466 2.77417 D75 1.71080 -0.00001 -0.00325 -0.00183 -0.00509 1.70571 D76 -2.48645 0.00000 -0.00307 -0.00191 -0.00498 -2.49143 D77 -0.37953 0.00000 -0.00294 -0.00191 -0.00485 -0.38438 D78 -0.00005 -0.00001 -0.00002 -0.00021 -0.00023 -0.00028 D79 -3.13679 0.00000 -0.00001 0.00000 -0.00001 -3.13679 D80 3.14112 -0.00001 -0.00022 -0.00011 -0.00032 3.14080 D81 0.00439 0.00000 -0.00021 0.00011 -0.00010 0.00429 D82 0.66412 0.00002 0.00015 0.00042 0.00057 0.66469 D83 2.78888 0.00000 -0.00011 0.00046 0.00035 2.78923 D84 -1.42746 0.00003 0.00037 0.00045 0.00083 -1.42663 D85 -2.44904 -0.00001 -0.00067 0.00036 -0.00031 -2.44935 D86 -0.32428 -0.00003 -0.00092 0.00040 -0.00052 -0.32480 D87 1.74256 0.00000 -0.00044 0.00039 -0.00004 1.74252 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.012738 0.001800 NO RMS Displacement 0.002228 0.001200 NO Predicted change in Energy=-3.475846D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000587 -0.008611 -0.001360 2 8 0 -0.001321 -0.001283 1.421499 3 6 0 1.271958 -0.000601 1.961266 4 6 0 1.730271 -1.218134 2.476073 5 6 0 2.996153 -1.299397 3.058822 6 6 0 3.783882 -0.146522 3.112716 7 6 0 3.324152 1.064829 2.603379 8 6 0 2.058204 1.139472 2.023792 9 1 0 1.666443 2.072572 1.629236 10 1 0 3.946542 1.951494 2.661244 11 1 0 4.760297 -0.214658 3.584684 12 6 0 3.452737 -2.589233 3.697494 13 7 0 3.185748 -2.595961 5.142485 14 6 0 1.811502 -2.657268 5.530176 15 6 0 1.089632 -1.485890 5.761584 16 6 0 -0.261830 -1.553905 6.079766 17 6 0 -0.920592 -2.783412 6.164611 18 6 0 -0.187750 -3.946447 5.919371 19 6 0 1.165880 -3.888577 5.604920 20 1 0 1.733291 -4.794306 5.410108 21 1 0 -0.684871 -4.911621 5.975084 22 6 0 -2.381036 -2.849462 6.533324 23 1 0 -2.514684 -2.778697 7.618516 24 1 0 -2.941640 -2.026969 6.079955 25 1 0 -2.830687 -3.790523 6.205838 26 1 0 -0.818512 -0.636239 6.253791 27 1 0 1.593183 -0.526875 5.667370 28 6 0 4.172711 -2.136249 5.985339 29 6 0 3.826536 -2.082300 7.460721 30 1 0 3.216622 -2.933686 7.770764 31 1 0 4.762646 -2.059416 8.018142 32 1 0 3.261893 -1.171556 7.682541 33 8 0 5.276277 -1.817400 5.573515 34 1 0 2.929435 -3.440340 3.255493 35 1 0 4.528640 -2.719347 3.575976 36 8 0 0.932401 -2.315882 2.418065 37 1 0 0.060252 -2.003174 2.121904 38 1 0 -1.043291 -0.035134 -0.317688 39 1 0 0.479425 0.894556 -0.394826 40 1 0 0.529682 -0.889228 -0.385468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422879 0.000000 3 C 2.338450 1.382964 0.000000 4 C 3.254601 2.364586 1.399094 0.000000 5 C 4.472612 3.653871 2.421642 1.395943 0.000000 6 C 4.902020 4.148381 2.767109 2.402287 1.397334 7 C 4.356951 3.686761 2.399781 2.787217 2.429933 8 C 3.106947 2.430169 1.386310 2.422891 2.810536 9 H 3.124939 2.669357 2.136330 3.398522 3.896411 10 H 5.148012 4.575580 3.384382 3.872039 3.410220 11 H 5.962969 5.234301 3.853546 3.378911 2.136679 12 C 5.679654 4.879360 3.804117 2.517671 1.509983 13 N 6.580181 5.543961 4.529751 3.335652 2.461438 14 C 6.394739 5.217453 4.481753 3.377166 3.058563 15 C 6.048132 4.714932 4.084330 3.358079 3.312782 16 C 6.279880 4.917108 4.661256 4.131321 4.450318 17 C 6.824023 5.575161 5.497220 4.804423 5.214319 18 C 7.113162 5.985810 5.776422 4.793620 5.032579 19 C 6.916821 5.828758 5.329524 4.152046 4.066493 20 H 7.428939 6.472322 5.923424 4.625751 4.397472 21 H 7.760622 6.731553 6.637623 5.631859 5.924752 22 C 7.512966 6.317114 6.508771 6.002113 6.587035 23 H 8.488962 7.241136 7.352616 6.848337 7.304003 24 H 7.050735 5.869420 6.230905 5.955580 6.701790 25 H 7.800531 6.727076 7.015098 6.428893 7.075414 26 H 6.339697 4.941864 4.816625 4.594132 5.019888 27 H 5.910961 4.565754 3.757041 3.268181 3.060986 28 C 7.600923 6.542879 5.400789 4.373030 3.263298 29 C 8.638328 7.446833 6.411189 5.476113 4.547437 30 H 8.905328 7.698527 6.792274 5.760739 4.992185 31 H 9.549629 8.393271 7.287618 6.373192 5.319115 32 H 8.427983 7.156728 6.169601 5.427278 4.633113 33 O 7.885673 6.956332 5.690665 4.746306 3.433798 34 H 5.564351 4.876472 4.031632 2.642667 2.150992 35 H 6.375632 5.705277 4.539256 3.360699 2.152260 36 O 3.470648 2.687443 2.384217 1.358312 2.388071 37 H 2.913777 2.121774 2.346133 1.879013 3.161113 38 H 1.091077 2.027712 3.248877 4.110625 5.414452 39 H 1.095359 2.081509 2.642079 3.777584 4.803648 40 H 1.096798 2.082196 2.616829 3.120579 4.256155 6 7 8 9 10 6 C 0.000000 7 C 1.392173 0.000000 8 C 2.411949 1.394316 0.000000 9 H 3.407145 2.170829 1.086199 0.000000 10 H 2.152198 1.084847 2.152103 2.505704 0.000000 11 H 1.086639 2.159296 3.401670 4.315916 2.491416 12 C 2.533469 3.816515 4.318476 5.403792 4.683574 13 N 3.236894 4.457308 4.995104 6.037086 5.235907 14 C 4.004778 4.970740 5.174053 6.132680 5.833512 15 C 4.008665 4.633951 4.669234 5.483764 5.439637 16 C 5.210749 5.639353 5.393307 6.056137 6.456354 17 C 6.196719 6.746049 6.434953 7.130425 7.640806 18 C 6.171759 6.960039 6.788697 7.620491 7.905281 19 C 5.202691 6.180907 6.237146 7.182752 7.106598 20 H 5.575378 6.688649 6.839768 7.839227 7.613183 21 H 7.132256 7.947239 7.729999 8.555351 8.918177 22 C 7.550673 7.957092 7.480262 8.041057 8.836313 23 H 8.179396 8.603273 8.219750 8.768587 9.417892 24 H 7.587703 7.804226 7.174764 7.605890 8.658106 25 H 8.160801 8.627525 8.105283 8.691683 9.563772 26 H 5.593586 5.777613 5.414936 5.907552 6.504498 27 H 3.386752 3.862359 4.033437 4.803022 4.551638 28 C 3.515987 4.733350 5.558357 6.555241 5.273557 29 C 4.759643 5.809524 6.562545 7.478982 6.270635 30 H 5.457791 6.534643 7.138644 8.073664 7.106685 31 H 5.355404 6.414813 7.312942 8.214494 6.741645 32 H 4.712374 5.550061 6.229860 7.050697 5.952782 33 O 3.327853 4.575996 5.630241 6.612119 4.945106 34 H 3.405834 4.569201 4.821909 5.884901 5.519014 35 H 2.718217 4.088609 4.837645 5.911383 4.795032 36 O 3.649603 4.145361 3.655455 4.518805 5.230170 37 H 4.277182 4.505275 3.725273 4.408433 5.570776 38 H 5.922978 5.368157 4.059741 3.946593 6.141592 39 H 4.930124 4.136508 2.898662 2.625559 4.741053 40 H 4.835155 4.534381 3.500934 3.758127 5.387680 11 12 13 14 15 11 H 0.000000 12 C 2.713126 0.000000 13 N 3.252162 1.469466 0.000000 14 C 4.294960 2.461099 1.429201 0.000000 15 C 4.452944 3.325974 2.451376 1.395268 0.000000 16 C 5.765482 4.532674 3.721583 2.412088 1.390078 17 C 6.747372 5.024976 4.235789 2.807625 2.426313 18 C 6.622702 4.475703 3.715892 2.410490 2.776859 19 C 5.522578 3.249043 2.442247 1.392313 2.408996 20 H 5.785164 3.279007 2.648391 2.141837 3.388724 21 H 7.577950 5.263145 4.586632 3.392923 3.863946 22 C 8.163046 6.491730 5.743500 4.315162 3.807946 23 H 8.704680 7.142858 6.217640 4.805392 4.255660 24 H 8.296426 6.846920 6.224748 4.826167 4.079863 25 H 8.790922 6.871412 6.225367 4.826044 4.569201 26 H 6.198788 5.347187 4.594520 3.394872 2.145971 27 H 3.803377 3.404655 2.663247 2.145941 1.087267 28 C 3.130641 2.440859 1.376893 2.460477 3.158862 29 C 4.402687 3.815571 2.459405 2.849202 3.276188 30 H 5.224875 4.094622 2.650068 2.659136 3.264507 31 H 4.801946 4.545830 3.323235 3.905977 4.348795 32 H 4.466912 4.234009 2.913179 2.990594 2.916779 33 O 2.605852 2.727724 2.272060 3.565379 4.203958 34 H 3.723634 1.092516 2.083126 2.652764 3.672226 35 H 2.515395 1.090534 2.067011 3.347476 4.257356 36 O 4.519837 2.839674 3.546616 3.251861 3.448583 37 H 5.237265 3.786146 4.386802 3.887291 3.817654 38 H 6.995882 6.546707 7.365874 7.015907 6.603909 39 H 5.949178 6.142024 7.083058 7.035306 6.628745 40 H 5.840827 5.301400 6.365995 6.305861 6.201274 16 17 18 19 20 16 C 0.000000 17 C 1.397445 0.000000 18 C 2.399057 1.396371 0.000000 19 C 2.777504 2.426522 1.390878 0.000000 20 H 3.863826 3.414099 2.160698 1.086395 0.000000 21 H 3.385880 2.149595 1.087104 2.146839 2.486055 22 C 2.524919 1.507717 2.528007 3.810815 4.687401 23 H 2.990521 2.157543 3.108915 4.339695 5.194713 24 H 2.721244 2.159631 3.360668 4.534640 5.473740 25 H 3.408428 2.159730 2.662985 4.042680 4.740323 26 H 1.087332 2.151447 3.386322 3.864783 4.951063 27 H 2.160078 3.414421 3.863767 3.389326 4.277474 28 C 4.473612 5.137383 4.721736 3.500915 3.653345 29 C 4.347526 4.970582 4.686715 3.712913 3.992701 30 H 4.106447 4.440591 4.005383 3.131811 3.351846 31 H 5.409086 6.021540 5.698434 4.701723 4.843393 32 H 3.889950 4.732375 4.765378 4.011482 4.541464 33 O 5.567437 6.299505 5.874356 4.602839 4.630489 34 H 4.660400 4.870034 4.131493 2.971674 2.811823 35 H 5.529542 6.033181 5.407552 4.097789 3.934905 36 O 3.926175 4.205803 4.021520 3.561450 3.966905 37 H 3.996280 4.232529 4.273004 4.112001 4.626204 38 H 6.621538 7.041896 7.411560 7.403158 7.947753 39 H 6.961664 7.649425 7.984329 7.703670 8.223904 40 H 6.547331 6.970995 7.043599 6.729457 7.091334 21 22 23 24 25 21 H 0.000000 22 C 2.727840 0.000000 23 H 3.255526 1.095679 0.000000 24 H 3.664044 1.093762 1.764811 0.000000 25 H 2.432003 1.093173 1.766156 1.771518 0.000000 26 H 4.286541 2.723597 3.054440 2.544017 3.741745 27 H 4.950779 4.683877 5.074667 4.794281 5.523764 28 C 5.594542 6.615177 6.913846 7.115820 7.199502 29 C 5.528559 6.323176 6.381296 6.907806 6.986514 30 H 4.728461 5.733423 5.735422 6.450207 6.305007 31 H 6.479552 7.339010 7.323701 7.944410 7.996242 32 H 5.699162 5.998227 5.996319 6.464042 6.794054 33 O 6.728354 7.785938 8.112040 8.236174 8.367551 34 H 4.756474 6.268526 7.008008 6.666687 6.481217 35 H 6.143491 7.517079 8.121211 7.909133 7.888174 36 O 4.691036 5.310266 6.256299 5.338642 5.539190 37 H 4.884800 5.112408 6.119189 4.967704 5.313253 38 H 7.969164 7.526379 8.524992 6.964264 7.736545 39 H 8.697300 8.378495 9.309733 7.884274 8.745031 40 H 7.623084 7.757866 8.769380 7.426050 7.947006 26 27 28 29 30 26 H 0.000000 27 H 2.484376 0.000000 28 C 5.218660 3.056985 0.000000 29 C 5.012409 3.259343 1.516410 0.000000 30 H 4.884852 3.585047 2.176639 1.092237 0.000000 31 H 6.023927 4.233239 2.118069 1.089745 1.793247 32 H 4.356329 2.694647 2.154233 1.094295 1.764918 33 O 6.245348 3.903773 1.220296 2.394466 3.211881 34 H 5.558766 4.011359 3.270848 4.509213 4.552675 35 H 6.332620 4.218741 2.504340 3.998753 4.400407 36 O 4.538688 3.767646 4.822584 5.818844 5.852412 37 H 4.439958 4.135174 5.644126 6.534074 6.537442 38 H 6.602741 6.558485 8.446864 9.402646 9.590179 39 H 6.944932 6.325436 7.970737 9.042922 9.424678 40 H 6.779483 6.156231 7.444052 8.593913 8.827433 31 32 33 34 35 31 H 0.000000 32 H 1.775721 0.000000 33 O 2.509700 2.987114 0.000000 34 H 5.286818 4.985646 3.676252 0.000000 35 H 4.497011 4.567733 2.315736 1.783255 0.000000 36 O 6.789507 5.869474 5.392087 2.440048 3.799536 37 H 7.541969 6.470145 6.257399 3.403334 4.753285 38 H 10.358218 9.155858 8.821546 6.336056 7.308354 39 H 9.891914 8.789471 8.123151 6.174034 6.724857 40 H 9.481983 8.522761 7.674708 5.052087 5.918956 36 37 38 39 40 36 O 0.000000 37 H 0.972698 0.000000 38 H 4.073023 3.323041 0.000000 39 H 4.292372 3.860891 1.785759 0.000000 40 H 3.171328 2.783551 1.791176 1.784517 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.299326 2.041231 0.506380 2 8 0 -3.086824 1.856524 -0.214942 3 6 0 -2.698920 0.530916 -0.284819 4 6 0 -1.657115 0.141807 0.564122 5 6 0 -1.189774 -1.173382 0.541134 6 6 0 -1.783673 -2.079842 -0.340999 7 6 0 -2.817531 -1.689391 -1.187657 8 6 0 -3.278750 -0.373844 -1.160641 9 1 0 -4.074861 -0.035698 -1.817673 10 1 0 -3.261212 -2.405002 -1.871719 11 1 0 -1.401174 -3.096642 -0.365385 12 6 0 -0.004699 -1.569250 1.389033 13 7 0 1.249191 -1.494063 0.626514 14 6 0 1.691093 -0.183580 0.265994 15 6 0 1.326049 0.372789 -0.960370 16 6 0 1.710691 1.670607 -1.276657 17 6 0 2.455303 2.440003 -0.378639 18 6 0 2.803590 1.873734 0.849321 19 6 0 2.427246 0.574375 1.172701 20 1 0 2.695396 0.137138 2.130392 21 1 0 3.377659 2.459412 1.562918 22 6 0 2.888379 3.838433 -0.739258 23 1 0 3.787103 3.820907 -1.365757 24 1 0 2.108752 4.362483 -1.299497 25 1 0 3.119748 4.424790 0.153872 26 1 0 1.417999 2.098710 -2.232350 27 1 0 0.721880 -0.213542 -1.648370 28 6 0 1.675792 -2.625996 -0.031188 29 6 0 2.928903 -2.483197 -0.873104 30 1 0 3.668134 -1.831689 -0.401875 31 1 0 3.339802 -3.481137 -1.024175 32 1 0 2.681091 -2.052750 -1.848186 33 8 0 1.095944 -3.693992 0.079631 34 1 0 0.086613 -0.904937 2.251554 35 1 0 -0.103215 -2.600001 1.731246 36 8 0 -1.094589 1.052920 1.399855 37 1 0 -1.458974 1.917902 1.144566 38 1 0 -4.496089 3.114300 0.522343 39 1 0 -5.129048 1.524294 0.012266 40 1 0 -4.203729 1.663803 1.531746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3757816 0.2807225 0.1872152 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1702.6628344231 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.42D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/263712/Gau-14397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000119 -0.000140 -0.000280 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -939.283105492 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001209 0.000013876 0.000042258 2 8 0.000021583 -0.000019364 -0.000039385 3 6 -0.000009198 -0.000008531 0.000003332 4 6 -0.000014944 -0.000008995 -0.000013393 5 6 0.000014474 -0.000012053 -0.000003832 6 6 -0.000005691 -0.000014595 0.000008738 7 6 0.000002175 -0.000001604 -0.000004172 8 6 0.000021236 -0.000000574 -0.000004983 9 1 0.000013473 -0.000003002 -0.000003605 10 1 0.000011913 -0.000009931 -0.000005751 11 1 0.000009603 -0.000009733 -0.000000073 12 6 -0.000015195 0.000001421 -0.000014480 13 7 0.000002131 0.000012363 -0.000003360 14 6 -0.000013270 -0.000048997 0.000008562 15 6 -0.000034121 0.000034039 0.000008536 16 6 0.000028376 0.000028980 -0.000007664 17 6 -0.000002169 -0.000038229 -0.000007815 18 6 -0.000042978 0.000023174 0.000016088 19 6 0.000029000 0.000023310 -0.000002543 20 1 -0.000012086 0.000000159 0.000004921 21 1 -0.000009835 0.000008874 0.000004274 22 6 -0.000002674 0.000016265 -0.000000796 23 1 -0.000004579 0.000015061 0.000008300 24 1 -0.000001856 0.000020789 -0.000006090 25 1 -0.000007928 0.000014379 0.000001543 26 1 -0.000000578 0.000008034 -0.000001351 27 1 0.000009219 -0.000003784 -0.000002178 28 6 0.000003524 -0.000013223 0.000011503 29 6 0.000000514 -0.000001509 -0.000002866 30 1 -0.000005907 -0.000003672 0.000002175 31 1 -0.000004034 -0.000004712 -0.000001407 32 1 -0.000007737 -0.000002120 -0.000004402 33 8 0.000008514 -0.000011158 0.000009442 34 1 -0.000003420 -0.000006779 -0.000008037 35 1 -0.000007885 -0.000008775 0.000007810 36 8 0.000003418 0.000008340 0.000010223 37 1 0.000005340 0.000006436 0.000006975 38 1 0.000006273 0.000003804 -0.000004236 39 1 0.000010253 -0.000003406 -0.000009883 40 1 0.000003859 -0.000004558 -0.000002380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048997 RMS 0.000013970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000034966 RMS 0.000007368 Search for a local minimum. Step number 8 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.36D-06 DEPred=-3.48D-07 R= 3.91D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 1.3386D-01 4.1304D-02 Trust test= 3.91D+00 RLast= 1.38D-02 DXMaxT set to 7.96D-02 ITU= 1 -1 1 1 -1 1 1 0 Eigenvalues --- 0.00063 0.00546 0.00690 0.00871 0.01029 Eigenvalues --- 0.01411 0.01525 0.01534 0.01544 0.01867 Eigenvalues --- 0.01915 0.01974 0.02130 0.02133 0.02145 Eigenvalues --- 0.02153 0.02155 0.02159 0.02173 0.02178 Eigenvalues --- 0.02187 0.02190 0.02196 0.02198 0.02207 Eigenvalues --- 0.02223 0.02238 0.02345 0.04127 0.06403 Eigenvalues --- 0.06564 0.07094 0.07110 0.07204 0.07537 Eigenvalues --- 0.09778 0.10179 0.10629 0.13194 0.15429 Eigenvalues --- 0.15995 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16022 0.16068 0.16091 0.16274 Eigenvalues --- 0.17079 0.21971 0.22101 0.22342 0.22890 Eigenvalues --- 0.23402 0.23484 0.23920 0.24281 0.24678 Eigenvalues --- 0.24900 0.24966 0.24976 0.24997 0.25024 Eigenvalues --- 0.25379 0.25708 0.29187 0.30927 0.31417 Eigenvalues --- 0.33048 0.33071 0.33554 0.34010 0.34202 Eigenvalues --- 0.34390 0.34429 0.34582 0.34622 0.34691 Eigenvalues --- 0.34786 0.34857 0.35120 0.35141 0.35155 Eigenvalues --- 0.35247 0.35257 0.35277 0.35415 0.35878 Eigenvalues --- 0.41125 0.41479 0.42276 0.42494 0.42604 Eigenvalues --- 0.43034 0.45162 0.46059 0.46457 0.46494 Eigenvalues --- 0.46615 0.47102 0.47434 0.47578 0.48638 Eigenvalues --- 0.49938 0.52851 0.53561 0.95348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.38787057D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05736 0.02241 -0.06122 -0.11569 0.09714 Iteration 1 RMS(Cart)= 0.00105672 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68885 -0.00003 -0.00007 -0.00007 -0.00013 2.68872 R2 2.06184 0.00000 0.00001 0.00000 0.00001 2.06184 R3 2.06993 0.00000 0.00001 0.00000 0.00002 2.06995 R4 2.07265 0.00000 0.00001 0.00001 0.00002 2.07267 R5 2.61342 -0.00001 0.00000 -0.00002 -0.00002 2.61340 R6 2.64391 -0.00001 -0.00001 -0.00002 -0.00002 2.64388 R7 2.61975 0.00001 0.00000 0.00002 0.00002 2.61977 R8 2.63795 0.00000 0.00000 0.00000 0.00001 2.63796 R9 2.56684 -0.00002 0.00000 -0.00003 -0.00002 2.56681 R10 2.64058 0.00000 0.00000 -0.00001 -0.00001 2.64057 R11 2.85345 -0.00001 0.00000 -0.00004 -0.00004 2.85342 R12 2.63082 0.00000 0.00000 0.00001 0.00001 2.63084 R13 2.05345 0.00000 0.00000 0.00001 0.00001 2.05346 R14 2.63488 -0.00001 0.00000 -0.00001 -0.00001 2.63486 R15 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R16 2.05262 0.00000 0.00000 0.00000 0.00000 2.05262 R17 2.77689 0.00001 0.00002 0.00003 0.00005 2.77694 R18 2.06456 0.00000 0.00000 0.00001 0.00001 2.06457 R19 2.06081 -0.00001 0.00000 -0.00001 -0.00001 2.06080 R20 2.70080 0.00001 0.00002 0.00003 0.00005 2.70084 R21 2.60195 0.00001 0.00000 0.00001 0.00001 2.60196 R22 2.63667 0.00002 0.00000 0.00006 0.00006 2.63674 R23 2.63109 -0.00002 0.00000 -0.00006 -0.00007 2.63102 R24 2.62687 -0.00002 -0.00001 -0.00004 -0.00006 2.62681 R25 2.05464 0.00000 0.00001 -0.00001 0.00000 2.05464 R26 2.64079 0.00002 0.00005 0.00005 0.00010 2.64089 R27 2.05476 0.00000 -0.00002 0.00000 -0.00002 2.05474 R28 2.63876 -0.00002 -0.00005 -0.00004 -0.00008 2.63867 R29 2.84917 0.00000 0.00000 0.00003 0.00003 2.84920 R30 2.62838 0.00002 0.00001 0.00005 0.00007 2.62844 R31 2.05433 0.00000 0.00001 -0.00001 0.00000 2.05433 R32 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 R33 2.07053 0.00001 0.00001 0.00001 0.00003 2.07056 R34 2.06691 0.00001 0.00000 0.00000 0.00001 2.06692 R35 2.06580 0.00000 0.00004 -0.00002 0.00002 2.06582 R36 2.86560 -0.00001 0.00002 -0.00002 -0.00001 2.86559 R37 2.30602 0.00001 0.00000 0.00000 0.00000 2.30603 R38 2.06403 0.00000 0.00001 0.00001 0.00002 2.06404 R39 2.05932 0.00000 -0.00001 -0.00001 -0.00002 2.05930 R40 2.06792 0.00000 -0.00001 0.00001 0.00000 2.06791 R41 1.83813 -0.00001 0.00000 -0.00001 -0.00001 1.83812 A1 1.86373 0.00000 0.00002 0.00001 0.00004 1.86377 A2 1.93430 0.00001 0.00003 0.00005 0.00008 1.93438 A3 1.93369 0.00000 0.00003 0.00004 0.00007 1.93376 A4 1.91149 0.00000 -0.00003 -0.00004 -0.00007 1.91142 A5 1.91822 0.00000 -0.00003 -0.00003 -0.00006 1.91817 A6 1.90217 0.00000 -0.00003 -0.00004 -0.00006 1.90210 A7 1.97041 0.00001 0.00004 0.00007 0.00011 1.97052 A8 2.03173 0.00000 0.00000 -0.00001 0.00000 2.03172 A9 2.14144 0.00000 -0.00001 0.00001 0.00000 2.14145 A10 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A11 2.09592 0.00000 0.00000 0.00000 0.00000 2.09592 A12 2.08882 0.00000 0.00001 0.00002 0.00003 2.08885 A13 2.09838 -0.00001 -0.00001 -0.00002 -0.00003 2.09836 A14 2.07064 0.00000 0.00000 0.00001 0.00001 2.07064 A15 2.09497 -0.00001 -0.00001 -0.00003 -0.00004 2.09493 A16 2.11530 0.00001 0.00001 0.00002 0.00002 2.11532 A17 2.11486 0.00000 0.00000 0.00000 0.00000 2.11486 A18 2.06187 0.00000 0.00000 0.00001 0.00001 2.06188 A19 2.10621 0.00000 0.00000 -0.00001 -0.00001 2.10620 A20 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A21 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A22 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A23 2.08249 0.00000 0.00000 0.00000 0.00000 2.08250 A24 2.07776 0.00000 0.00000 0.00001 0.00001 2.07777 A25 2.12286 0.00000 0.00000 -0.00001 -0.00001 2.12285 A26 1.94431 0.00000 0.00001 0.00001 0.00002 1.94433 A27 1.92783 0.00000 0.00000 0.00000 0.00000 1.92784 A28 1.93169 0.00000 0.00001 -0.00002 -0.00001 1.93168 A29 1.88309 0.00001 -0.00002 0.00007 0.00005 1.88314 A30 1.86323 0.00000 -0.00001 -0.00005 -0.00005 1.86317 A31 1.91191 0.00000 0.00000 -0.00001 -0.00001 1.91190 A32 2.02823 0.00000 -0.00001 0.00004 0.00003 2.02826 A33 2.06029 0.00002 0.00000 0.00007 0.00007 2.06036 A34 2.13828 -0.00002 -0.00003 -0.00006 -0.00010 2.13819 A35 2.10186 -0.00001 0.00001 -0.00003 -0.00001 2.10185 A36 2.09252 0.00000 -0.00001 0.00001 0.00000 2.09251 A37 2.08707 0.00000 0.00001 0.00002 0.00002 2.08710 A38 2.09426 0.00000 0.00002 -0.00001 0.00001 2.09427 A39 2.07890 -0.00001 0.00000 -0.00005 -0.00004 2.07886 A40 2.10978 0.00001 -0.00003 0.00006 0.00003 2.10981 A41 2.11210 0.00000 -0.00004 0.00000 -0.00005 2.11205 A42 2.08643 0.00000 0.00002 0.00003 0.00005 2.08649 A43 2.08458 0.00000 0.00002 -0.00003 -0.00001 2.08457 A44 2.06546 0.00000 0.00003 0.00000 0.00003 2.06550 A45 2.10600 -0.00001 -0.00007 -0.00005 -0.00012 2.10588 A46 2.11160 0.00001 0.00004 0.00005 0.00009 2.11169 A47 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A48 2.08344 0.00000 -0.00002 0.00001 -0.00002 2.08343 A49 2.08699 0.00000 0.00002 -0.00001 0.00001 2.08700 A50 2.09465 0.00000 -0.00001 -0.00001 -0.00002 2.09462 A51 2.07771 0.00000 -0.00001 0.00001 0.00000 2.07771 A52 2.11082 0.00000 0.00002 0.00000 0.00002 2.11084 A53 1.93642 0.00000 -0.00001 0.00001 0.00001 1.93643 A54 1.94139 -0.00001 0.00004 -0.00001 0.00003 1.94141 A55 1.94215 0.00000 0.00002 0.00001 0.00003 1.94219 A56 1.87491 0.00000 0.00000 0.00001 0.00000 1.87492 A57 1.87773 0.00000 -0.00004 -0.00001 -0.00005 1.87768 A58 1.88846 0.00000 -0.00002 -0.00001 -0.00003 1.88844 A59 2.03065 -0.00003 0.00000 -0.00007 -0.00008 2.03058 A60 2.12809 0.00003 0.00000 0.00006 0.00006 2.12815 A61 2.12410 0.00000 0.00001 0.00001 0.00002 2.12412 A62 1.95619 0.00000 -0.00003 0.00000 -0.00003 1.95616 A63 1.87792 0.00000 0.00000 0.00001 0.00001 1.87794 A64 1.92263 -0.00001 -0.00003 -0.00005 -0.00007 1.92256 A65 1.92928 0.00000 -0.00002 0.00001 -0.00001 1.92927 A66 1.87871 0.00000 0.00000 -0.00002 -0.00002 1.87869 A67 1.89872 0.00001 0.00008 0.00004 0.00013 1.89885 A68 1.85445 -0.00001 0.00000 -0.00004 -0.00004 1.85441 D1 3.11611 0.00000 0.00000 0.00018 0.00018 3.11629 D2 -1.08632 0.00000 0.00000 0.00017 0.00017 -1.08615 D3 1.02756 0.00000 0.00000 0.00018 0.00019 1.02775 D4 -1.80315 -0.00001 -0.00008 -0.00049 -0.00057 -1.80372 D5 1.36083 -0.00001 -0.00003 -0.00052 -0.00055 1.36028 D6 -3.12341 0.00000 0.00009 -0.00004 0.00004 -3.12336 D7 0.00651 -0.00001 0.00002 -0.00028 -0.00026 0.00625 D8 -0.00376 0.00000 0.00004 -0.00002 0.00002 -0.00374 D9 3.12616 -0.00001 -0.00003 -0.00025 -0.00028 3.12588 D10 3.12307 0.00000 -0.00005 -0.00004 -0.00010 3.12298 D11 -0.00637 0.00000 -0.00003 0.00000 -0.00003 -0.00641 D12 0.00484 0.00000 -0.00001 -0.00007 -0.00008 0.00476 D13 -3.12461 0.00000 0.00002 -0.00003 -0.00001 -3.12462 D14 -0.00072 0.00000 -0.00005 0.00013 0.00008 -0.00064 D15 3.06927 0.00000 -0.00011 0.00000 -0.00011 3.06916 D16 -3.13058 0.00001 0.00002 0.00037 0.00038 -3.13019 D17 -0.06059 0.00001 -0.00004 0.00024 0.00020 -0.06039 D18 -0.15492 0.00000 -0.00005 -0.00009 -0.00015 -0.15507 D19 2.97498 -0.00001 -0.00012 -0.00033 -0.00045 2.97453 D20 0.00410 0.00000 0.00003 -0.00016 -0.00013 0.00397 D21 3.12202 0.00000 0.00001 -0.00006 -0.00004 3.12198 D22 -3.06501 0.00000 0.00009 -0.00003 0.00006 -3.06495 D23 0.05290 0.00000 0.00007 0.00008 0.00015 0.05305 D24 -1.64951 0.00000 0.00003 0.00047 0.00050 -1.64901 D25 0.44304 0.00001 0.00001 0.00057 0.00058 0.44361 D26 2.56352 0.00001 0.00002 0.00054 0.00057 2.56408 D27 1.41861 0.00000 -0.00003 0.00034 0.00031 1.41892 D28 -2.77203 0.00001 -0.00005 0.00043 0.00038 -2.77165 D29 -0.65155 0.00000 -0.00003 0.00041 0.00037 -0.65118 D30 -0.00304 0.00000 0.00000 0.00007 0.00008 -0.00297 D31 3.13291 0.00000 0.00000 0.00012 0.00011 3.13302 D32 -3.12036 0.00000 0.00002 -0.00003 -0.00001 -3.12037 D33 0.01559 0.00000 0.00001 0.00001 0.00002 0.01561 D34 -0.00145 0.00000 -0.00002 0.00004 0.00003 -0.00143 D35 3.12767 0.00000 -0.00004 0.00000 -0.00004 3.12763 D36 -3.13742 0.00000 -0.00001 0.00000 -0.00001 -3.13742 D37 -0.00829 0.00000 -0.00003 -0.00004 -0.00007 -0.00837 D38 1.20277 0.00000 0.00003 0.00025 0.00028 1.20305 D39 -1.59379 0.00000 0.00016 0.00013 0.00029 -1.59350 D40 -0.91604 0.00000 0.00004 0.00019 0.00023 -0.91581 D41 2.57058 0.00000 0.00017 0.00008 0.00024 2.57082 D42 -2.96970 0.00000 0.00004 0.00019 0.00024 -2.96946 D43 0.51692 0.00000 0.00017 0.00008 0.00025 0.51717 D44 -1.60903 0.00000 0.00039 0.00047 0.00086 -1.60817 D45 1.46904 0.00000 0.00045 0.00052 0.00097 1.47000 D46 1.17073 0.00001 0.00026 0.00062 0.00088 1.17161 D47 -2.03439 0.00001 0.00032 0.00067 0.00099 -2.03340 D48 3.07986 0.00000 -0.00038 0.00003 -0.00036 3.07950 D49 -0.08936 0.00000 0.00001 -0.00026 -0.00025 -0.08962 D50 0.30637 -0.00001 -0.00025 -0.00012 -0.00037 0.30600 D51 -2.86284 0.00000 0.00014 -0.00041 -0.00027 -2.86311 D52 3.09131 0.00000 0.00000 -0.00001 -0.00001 3.09131 D53 -0.02658 0.00000 -0.00001 0.00002 0.00000 -0.02658 D54 0.01305 0.00000 -0.00005 -0.00006 -0.00011 0.01294 D55 -3.10484 0.00000 -0.00007 -0.00004 -0.00010 -3.10495 D56 -3.08776 0.00000 -0.00003 -0.00004 -0.00006 -3.08783 D57 0.04884 0.00000 -0.00002 0.00000 -0.00003 0.04882 D58 -0.00915 0.00000 0.00003 0.00001 0.00004 -0.00911 D59 3.12746 0.00000 0.00003 0.00005 0.00007 3.12753 D60 -0.00760 0.00000 0.00005 0.00006 0.00010 -0.00750 D61 -3.13629 0.00000 0.00003 0.00004 0.00007 -3.13622 D62 3.10986 0.00000 0.00006 0.00003 0.00009 3.10995 D63 -0.01883 0.00000 0.00005 0.00001 0.00006 -0.01877 D64 -0.00177 0.00000 -0.00002 -0.00001 -0.00002 -0.00180 D65 3.12329 0.00000 -0.00006 -0.00005 -0.00011 3.12318 D66 3.12693 0.00000 -0.00001 0.00001 0.00001 3.12694 D67 -0.03119 0.00000 -0.00005 -0.00003 -0.00008 -0.03127 D68 0.00573 0.00000 -0.00001 -0.00004 -0.00005 0.00568 D69 -3.13536 0.00000 0.00003 -0.00005 -0.00002 -3.13538 D70 -3.11928 0.00000 0.00004 0.00000 0.00004 -3.11924 D71 0.02282 0.00000 0.00007 0.00000 0.00007 0.02289 D72 -1.41892 0.00000 -0.00035 -0.00008 -0.00043 -1.41934 D73 0.66712 0.00000 -0.00033 -0.00007 -0.00040 0.66672 D74 2.77417 0.00000 -0.00032 -0.00008 -0.00039 2.77378 D75 1.70571 0.00000 -0.00040 -0.00012 -0.00052 1.70519 D76 -2.49143 0.00000 -0.00038 -0.00011 -0.00049 -2.49193 D77 -0.38438 0.00000 -0.00036 -0.00012 -0.00048 -0.38487 D78 -0.00028 0.00000 0.00000 0.00004 0.00004 -0.00024 D79 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D80 3.14080 0.00000 -0.00003 0.00004 0.00001 3.14081 D81 0.00429 0.00000 -0.00003 0.00001 -0.00002 0.00427 D82 0.66469 0.00000 0.00022 0.00039 0.00061 0.66530 D83 2.78923 0.00000 0.00018 0.00041 0.00059 2.78982 D84 -1.42663 0.00001 0.00026 0.00045 0.00071 -1.42592 D85 -2.44935 0.00000 -0.00017 0.00068 0.00051 -2.44884 D86 -0.32480 0.00000 -0.00021 0.00070 0.00049 -0.32431 D87 1.74252 0.00000 -0.00012 0.00073 0.00061 1.74313 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004442 0.001800 NO RMS Displacement 0.001057 0.001200 YES Predicted change in Energy=-6.094628D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000107 -0.007551 -0.000589 2 8 0 -0.001104 -0.000777 1.422203 3 6 0 1.272369 -0.000418 1.961482 4 6 0 1.730488 -1.218015 2.476277 5 6 0 2.996547 -1.299584 3.058604 6 6 0 3.784605 -0.146926 3.112179 7 6 0 3.325088 1.064492 2.602799 8 6 0 2.058997 1.139427 2.023580 9 1 0 1.667393 2.072599 1.629035 10 1 0 3.947774 1.950973 2.660318 11 1 0 4.761151 -0.215282 3.583858 12 6 0 3.452849 -2.589448 3.697377 13 7 0 3.185731 -2.596076 5.142373 14 6 0 1.811446 -2.657495 5.529999 15 6 0 1.089156 -1.486110 5.760265 16 6 0 -0.262288 -1.554255 6.078372 17 6 0 -0.920611 -2.783974 6.164394 18 6 0 -0.187365 -3.946962 5.920394 19 6 0 1.166291 -3.888935 5.605932 20 1 0 1.734050 -4.794650 5.412072 21 1 0 -0.684164 -4.912246 5.977062 22 6 0 -2.381053 -2.850039 6.533175 23 1 0 -2.514702 -2.778670 7.618342 24 1 0 -2.941823 -2.027915 6.079332 25 1 0 -2.830594 -3.791372 6.206279 26 1 0 -0.819334 -0.636639 6.251440 27 1 0 1.592442 -0.527040 5.665200 28 6 0 4.172516 -2.136183 5.985346 29 6 0 3.825843 -2.081770 7.460590 30 1 0 3.216258 -2.933351 7.770778 31 1 0 4.761747 -2.058189 8.018309 32 1 0 3.260583 -1.171247 7.681737 33 8 0 5.276212 -1.817452 5.573773 34 1 0 2.929501 -3.440502 3.255319 35 1 0 4.528746 -2.719708 3.576017 36 8 0 0.932166 -2.315458 2.419012 37 1 0 0.059937 -2.002429 2.123443 38 1 0 -1.043924 -0.033672 -0.316458 39 1 0 0.478974 0.895624 -0.394026 40 1 0 0.528762 -0.888152 -0.385371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422808 0.000000 3 C 2.338466 1.382951 0.000000 4 C 3.254889 2.364561 1.399081 0.000000 5 C 4.472881 3.653850 2.421632 1.395946 0.000000 6 C 4.902160 4.148370 2.767110 2.402291 1.397328 7 C 4.356880 3.686754 2.399787 2.787221 2.429929 8 C 3.106742 2.430171 1.386322 2.422889 2.810526 9 H 3.124506 2.669372 2.136344 3.398520 3.896400 10 H 5.147845 4.575575 3.384389 3.872043 3.410218 11 H 5.963133 5.234294 3.853553 3.378924 2.136686 12 C 5.680015 4.879285 3.804064 2.517627 1.509964 13 N 6.580176 5.543569 4.529510 3.335394 2.461458 14 C 6.394573 5.217037 4.481626 3.376963 3.058788 15 C 6.046454 4.713138 4.083087 3.356749 3.312387 16 C 6.278130 4.915427 4.660296 4.130290 4.450153 17 C 6.823728 5.574949 5.497437 4.804452 5.214736 18 C 7.114221 5.986718 5.777457 4.794502 5.033463 19 C 6.917962 5.829594 5.330462 4.152935 4.067364 20 H 7.431001 6.473873 5.924894 4.627226 4.398658 21 H 7.762511 6.733190 6.639198 5.633239 5.925906 22 C 7.512639 6.317000 6.509086 6.002224 6.587499 23 H 8.488314 7.240650 7.352595 6.848219 7.304298 24 H 7.049984 5.869069 6.231119 5.955538 6.702202 25 H 7.800986 6.727705 7.015977 6.429506 7.076188 26 H 6.336806 4.939166 4.814950 4.592542 5.019427 27 H 5.908178 4.562824 3.754637 3.265843 3.059850 28 C 7.600756 6.542273 5.400355 4.372654 3.263223 29 C 8.637583 7.445682 6.410339 5.475396 4.547200 30 H 8.904947 7.697780 6.791813 5.760350 4.992200 31 H 9.548877 8.392039 7.286655 6.372484 5.318843 32 H 8.426330 7.154745 6.168075 5.425882 4.632445 33 O 7.885844 6.955997 5.690432 4.746153 3.433822 34 H 5.564840 4.876522 4.031660 2.642724 2.150982 35 H 6.376243 5.705351 4.539300 3.360767 2.152231 36 O 3.471259 2.687446 2.384215 1.358299 2.388042 37 H 2.914555 2.121809 2.346118 1.878972 3.161043 38 H 1.091080 2.027683 3.248896 4.110887 5.414700 39 H 1.095368 2.081513 2.642118 3.777882 4.803932 40 H 1.096809 2.082189 2.617009 3.121214 4.256783 6 7 8 9 10 6 C 0.000000 7 C 1.392178 0.000000 8 C 2.411945 1.394309 0.000000 9 H 3.407139 2.170817 1.086198 0.000000 10 H 2.152205 1.084847 2.152097 2.505688 0.000000 11 H 1.086644 2.159300 3.401668 4.315909 2.491419 12 C 2.533462 3.816505 4.318442 5.403755 4.683574 13 N 3.237077 4.457423 4.995036 6.037004 5.236121 14 C 4.005267 4.971198 5.174252 6.132867 5.834119 15 C 4.008892 4.634065 4.668711 5.483231 5.440120 16 C 5.211162 5.639744 5.393109 6.055933 6.457115 17 C 6.197507 6.746971 6.435642 7.131167 7.641952 18 C 6.172753 6.961209 6.789894 7.621744 7.906522 19 C 5.203556 6.181881 6.238156 7.183779 7.107588 20 H 5.576344 6.689766 6.841107 7.840594 7.614207 21 H 7.133423 7.948658 7.731604 8.557056 8.919608 22 C 7.551514 7.958106 7.481065 8.041944 8.837578 23 H 8.180027 8.603994 8.220193 8.769066 9.418870 24 H 7.588606 7.805347 7.175610 7.606854 8.659546 25 H 8.161880 8.628842 8.106532 8.693054 9.565282 26 H 5.593839 5.777773 5.414241 5.906810 6.505168 27 H 3.386440 3.861779 4.031896 4.801496 4.551642 28 C 3.516064 4.733296 5.558074 6.554917 5.273629 29 C 4.759622 5.809291 6.561932 7.478283 6.270606 30 H 5.457996 6.534724 7.138422 8.073384 7.106936 31 H 5.355169 6.414272 7.312072 8.213480 6.741216 32 H 4.712185 5.549623 6.228786 7.049538 5.952742 33 O 3.327911 4.575935 5.630052 6.611885 4.945098 34 H 3.405780 4.569163 4.821900 5.884896 5.518959 35 H 2.718105 4.088535 4.837628 5.911369 4.794924 36 O 3.649578 4.145349 3.655454 4.518812 5.230158 37 H 4.277106 4.505219 3.725248 4.408424 5.570717 38 H 5.923096 5.368080 4.059563 3.946208 6.141421 39 H 4.930272 4.136404 2.898401 2.624955 4.740818 40 H 4.835575 4.534469 3.500819 3.757706 5.387624 11 12 13 14 15 11 H 0.000000 12 C 2.713154 0.000000 13 N 3.252552 1.469493 0.000000 14 C 4.295652 2.461167 1.429225 0.000000 15 C 4.453683 3.325645 2.451416 1.395302 0.000000 16 C 5.766314 4.532439 3.721601 2.412099 1.390049 17 C 6.748315 5.025054 4.235785 2.807595 2.426300 18 C 6.623642 4.476137 3.715909 2.410472 2.776857 19 C 5.523361 3.249553 2.442234 1.392277 2.409011 20 H 5.785871 3.279842 2.648365 2.141805 3.388740 21 H 7.578941 5.263766 4.586658 3.392910 3.863945 22 C 8.164036 6.491847 5.743510 4.315145 3.807892 23 H 8.705518 7.142929 6.217611 4.805352 4.255696 24 H 8.297519 6.846960 6.224758 4.826148 4.079724 25 H 8.792047 6.871744 6.225495 4.826133 4.569201 26 H 6.199624 5.346798 4.594558 3.394898 2.145970 27 H 3.803931 3.403964 2.663236 2.145945 1.087267 28 C 3.131053 2.440937 1.376899 2.460439 3.159172 29 C 4.403138 3.815578 2.459346 2.848936 3.276487 30 H 5.225408 4.094734 2.650132 2.659076 3.265154 31 H 4.802151 4.545977 3.323275 3.905782 4.349019 32 H 4.467458 4.233602 2.912749 2.989800 2.916554 33 O 2.606146 2.727910 2.272107 3.565416 4.204284 34 H 3.723563 1.092521 2.083191 2.652795 3.671686 35 H 2.515198 1.090527 2.066989 3.347482 4.257168 36 O 4.519815 2.839565 3.545983 3.250902 3.446221 37 H 5.237185 3.785989 4.385993 3.886067 3.814754 38 H 6.996023 6.547047 7.365781 7.015600 6.601982 39 H 5.949346 6.142413 7.083094 7.035212 6.627238 40 H 5.841288 5.302218 6.366509 6.306144 6.200035 16 17 18 19 20 16 C 0.000000 17 C 1.397496 0.000000 18 C 2.399086 1.396326 0.000000 19 C 2.777547 2.426516 1.390913 0.000000 20 H 3.863868 3.414093 2.160741 1.086394 0.000000 21 H 3.385904 2.149545 1.087104 2.146879 2.486122 22 C 2.524889 1.507732 2.528044 3.810871 4.687479 23 H 2.990663 2.157572 3.108766 4.339607 5.194583 24 H 2.721077 2.159666 3.360809 4.534766 5.473924 25 H 3.408408 2.159778 2.663193 4.042898 4.740602 26 H 1.087323 2.151483 3.386327 3.864818 4.951097 27 H 2.160070 3.414437 3.863767 3.389315 4.277455 28 C 4.473788 5.137279 4.721409 3.500497 3.652698 29 C 4.347598 4.970114 4.685827 3.711982 3.991458 30 H 4.106876 4.440323 4.004494 3.130825 3.350353 31 H 5.409088 6.021043 5.697580 4.700904 4.842276 32 H 3.889485 4.731342 4.763955 4.010094 4.539904 33 O 5.567663 6.299493 5.874149 4.602556 4.629985 34 H 4.659943 4.870022 4.132067 2.972437 2.813255 35 H 5.529382 6.033184 5.407768 4.098017 3.935328 36 O 3.923909 4.204780 4.021794 3.561896 3.968352 37 H 3.993263 4.231025 4.273079 4.112256 4.627551 38 H 6.619439 7.041364 7.412547 7.404242 7.949849 39 H 6.960123 7.649258 7.985395 7.704797 8.225886 40 H 6.545947 6.970957 7.044986 6.731036 7.093926 21 22 23 24 25 21 H 0.000000 22 C 2.727891 0.000000 23 H 3.255275 1.095692 0.000000 24 H 3.664266 1.093766 1.764828 0.000000 25 H 2.432295 1.093186 1.766146 1.771516 0.000000 26 H 4.286533 2.723505 3.054667 2.543664 3.741597 27 H 4.950780 4.683841 5.074764 4.794130 5.523755 28 C 5.594099 6.615057 6.913635 7.115784 7.199445 29 C 5.527442 6.322649 6.380678 6.907392 6.985999 30 H 4.727233 5.733105 5.735073 6.450020 6.304623 31 H 6.478448 7.338409 7.322962 7.943900 7.995688 32 H 5.697545 5.997132 5.995143 6.463081 6.792972 33 O 6.728036 7.785910 8.111876 8.236260 8.367599 34 H 4.757362 6.268570 7.008090 6.666551 6.481510 35 H 6.143832 7.517119 8.121208 7.909144 7.888385 36 O 4.692073 5.309382 6.255277 5.337454 5.538960 37 H 4.885806 5.111028 6.117616 4.965911 5.312724 38 H 7.971092 7.525776 8.524040 6.963129 7.736834 39 H 8.699138 8.378297 9.309166 7.883736 8.745582 40 H 7.625292 7.757725 8.769045 7.425389 7.947566 26 27 28 29 30 26 H 0.000000 27 H 2.484422 0.000000 28 C 5.219004 3.057551 0.000000 29 C 5.012795 3.260168 1.516406 0.000000 30 H 4.885619 3.586164 2.176620 1.092245 0.000000 31 H 6.024209 4.233915 2.118068 1.089736 1.793243 32 H 4.356291 2.695203 2.154174 1.094293 1.764909 33 O 6.245737 3.904316 1.220298 2.394476 3.211771 34 H 5.558071 4.010426 3.270992 4.509311 4.552890 35 H 6.332378 4.218336 2.504450 3.998868 4.400487 36 O 4.535823 3.764590 4.821903 5.817687 5.851519 37 H 4.436086 4.131511 5.643181 6.532494 6.536158 38 H 6.599341 6.555461 8.446569 9.401692 9.589613 39 H 6.942309 6.322816 7.970602 9.042201 9.424320 40 H 6.777011 6.153959 7.444499 8.593868 8.827697 31 32 33 34 35 31 H 0.000000 32 H 1.775793 0.000000 33 O 2.509658 2.987282 0.000000 34 H 5.287154 4.985210 3.676489 0.000000 35 H 4.497317 4.567593 2.315988 1.783249 0.000000 36 O 6.788520 5.867454 5.391777 2.440181 3.799666 37 H 7.540528 6.467583 6.256877 3.403468 4.753389 38 H 10.357260 9.153905 8.821610 6.336575 7.308953 39 H 9.891134 8.787904 8.123355 6.174528 6.725512 40 H 9.482035 8.521808 7.675498 5.052985 5.920055 36 37 38 39 40 36 O 0.000000 37 H 0.972693 0.000000 38 H 4.073607 3.323798 0.000000 39 H 4.292972 3.861600 1.785728 0.000000 40 H 3.172459 2.784880 1.791152 1.784491 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.298223 2.043419 0.505919 2 8 0 -3.085746 1.857606 -0.215023 3 6 0 -2.698702 0.531739 -0.284513 4 6 0 -1.656882 0.142308 0.564241 5 6 0 -1.190341 -1.173173 0.541575 6 6 0 -1.784980 -2.079567 -0.340116 7 6 0 -2.818905 -1.688810 -1.186561 8 6 0 -3.279364 -0.372999 -1.159824 9 1 0 -4.075481 -0.034618 -1.816728 10 1 0 -3.263244 -2.404404 -1.870214 11 1 0 -1.403077 -3.096603 -0.364290 12 6 0 -0.005170 -1.569358 1.389159 13 7 0 1.248575 -1.494556 0.626308 14 6 0 1.690996 -0.184186 0.265922 15 6 0 1.325020 0.372995 -0.959835 16 6 0 1.710181 1.670669 -1.275949 17 6 0 2.456387 2.439108 -0.378356 18 6 0 2.805659 1.872033 0.848902 19 6 0 2.428706 0.572778 1.172136 20 1 0 2.697624 0.134885 2.129311 21 1 0 3.380972 2.456977 1.562100 22 6 0 2.890083 3.837362 -0.738977 23 1 0 3.788351 3.819423 -1.366141 24 1 0 2.110380 4.362062 -1.298511 25 1 0 3.122513 4.423397 0.154105 26 1 0 1.416734 2.099458 -2.231094 27 1 0 0.719725 -0.212654 -1.647427 28 6 0 1.674574 -2.626491 -0.031793 29 6 0 2.927266 -2.483728 -0.874331 30 1 0 3.667076 -1.832904 -0.403046 31 1 0 3.337602 -3.481750 -1.026322 32 1 0 2.679042 -2.052383 -1.848909 33 8 0 1.094541 -3.694387 0.079052 34 1 0 0.086521 -0.905099 2.251687 35 1 0 -0.103868 -2.600088 1.731361 36 8 0 -1.093297 1.053428 1.399231 37 1 0 -1.457000 1.918556 1.143486 38 1 0 -4.494313 3.116622 0.521396 39 1 0 -5.128244 1.526851 0.011902 40 1 0 -4.203164 1.666395 1.531496 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3758122 0.2807376 0.1872084 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1702.6878445791 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.42D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/263712/Gau-14397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 -0.000080 0.000211 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -939.283105013 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003493 0.000010141 -0.000010235 2 8 0.000011825 -0.000015568 -0.000000404 3 6 0.000000682 0.000003004 -0.000010206 4 6 -0.000012775 -0.000001936 0.000005953 5 6 0.000010412 0.000000162 0.000008987 6 6 0.000004881 -0.000019046 -0.000005161 7 6 0.000005424 -0.000004118 -0.000004839 8 6 0.000015820 -0.000005382 -0.000004110 9 1 0.000013795 -0.000002637 -0.000003940 10 1 0.000011027 -0.000009298 -0.000002537 11 1 0.000004357 -0.000010293 0.000000710 12 6 -0.000006071 -0.000003223 0.000005782 13 7 -0.000007499 0.000013128 -0.000012004 14 6 -0.000004927 -0.000026102 0.000004511 15 6 -0.000015185 0.000029505 0.000003216 16 6 0.000019076 -0.000009095 -0.000009135 17 6 -0.000018090 0.000022438 0.000003456 18 6 -0.000023146 -0.000000291 0.000005668 19 6 0.000002673 0.000014281 0.000002908 20 1 -0.000014000 -0.000000827 0.000003952 21 1 -0.000008821 0.000008097 0.000003849 22 6 -0.000007905 -0.000002439 0.000000278 23 1 -0.000000892 0.000016497 -0.000000126 24 1 0.000004182 0.000019363 -0.000004566 25 1 -0.000002018 0.000020418 0.000001585 26 1 -0.000000949 0.000012835 0.000001287 27 1 0.000009618 -0.000003352 -0.000002807 28 6 0.000005523 -0.000012475 0.000006872 29 6 -0.000002998 -0.000009059 -0.000008782 30 1 -0.000003308 -0.000000079 0.000001861 31 1 -0.000001259 0.000000207 0.000003739 32 1 -0.000003106 -0.000000400 0.000005767 33 8 -0.000005558 -0.000016369 -0.000000289 34 1 -0.000003950 -0.000006644 0.000005144 35 1 -0.000000370 -0.000009358 0.000003783 36 8 0.000001735 0.000001554 0.000000011 37 1 -0.000000235 -0.000000731 -0.000005460 38 1 0.000006037 0.000003370 0.000000736 39 1 0.000009900 -0.000003237 -0.000001682 40 1 0.000002603 -0.000003041 0.000006229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029505 RMS 0.000009097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012370 RMS 0.000003774 Search for a local minimum. Step number 9 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 4.79D-07 DEPred=-6.09D-08 R=-7.86D+00 Trust test=-7.86D+00 RLast= 3.24D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 1 -1 1 1 0 Eigenvalues --- 0.00057 0.00430 0.00709 0.00882 0.00941 Eigenvalues --- 0.01410 0.01531 0.01536 0.01560 0.01781 Eigenvalues --- 0.01916 0.01985 0.02133 0.02135 0.02145 Eigenvalues --- 0.02155 0.02156 0.02168 0.02176 0.02178 Eigenvalues --- 0.02188 0.02191 0.02197 0.02203 0.02216 Eigenvalues --- 0.02224 0.02265 0.02768 0.04142 0.06483 Eigenvalues --- 0.06582 0.07103 0.07108 0.07207 0.07578 Eigenvalues --- 0.09798 0.10179 0.10629 0.13230 0.15596 Eigenvalues --- 0.15995 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16012 0.16034 0.16057 0.16169 0.16471 Eigenvalues --- 0.17328 0.21992 0.22102 0.22588 0.22968 Eigenvalues --- 0.23171 0.23510 0.23969 0.24266 0.24695 Eigenvalues --- 0.24900 0.24961 0.24978 0.25005 0.25018 Eigenvalues --- 0.25756 0.26668 0.30150 0.31106 0.31783 Eigenvalues --- 0.33048 0.33095 0.33769 0.34103 0.34205 Eigenvalues --- 0.34324 0.34443 0.34600 0.34687 0.34779 Eigenvalues --- 0.34798 0.34964 0.35136 0.35155 0.35217 Eigenvalues --- 0.35250 0.35259 0.35415 0.35549 0.36259 Eigenvalues --- 0.40385 0.41353 0.42386 0.42505 0.42605 Eigenvalues --- 0.42856 0.44516 0.46108 0.46490 0.46535 Eigenvalues --- 0.46713 0.47108 0.47478 0.47563 0.48610 Eigenvalues --- 0.49949 0.52861 0.53571 0.95446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.48850559D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99174 0.08596 -0.09072 -0.01913 0.03214 Iteration 1 RMS(Cart)= 0.00036473 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68872 0.00000 -0.00004 -0.00002 -0.00005 2.68866 R2 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R3 2.06995 0.00000 0.00001 0.00000 0.00000 2.06995 R4 2.07267 0.00000 0.00001 0.00000 0.00000 2.07267 R5 2.61340 0.00000 0.00000 -0.00001 -0.00002 2.61338 R6 2.64388 0.00000 0.00000 0.00000 -0.00001 2.64387 R7 2.61977 0.00000 0.00000 0.00001 0.00001 2.61978 R8 2.63796 0.00001 0.00000 0.00001 0.00002 2.63797 R9 2.56681 0.00000 0.00000 -0.00001 -0.00001 2.56681 R10 2.64057 -0.00001 0.00000 -0.00002 -0.00002 2.64055 R11 2.85342 0.00000 0.00000 -0.00001 -0.00001 2.85341 R12 2.63084 0.00000 0.00000 0.00001 0.00001 2.63084 R13 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 R14 2.63486 0.00000 0.00000 -0.00001 -0.00001 2.63485 R15 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R16 2.05262 0.00000 0.00000 0.00000 0.00000 2.05262 R17 2.77694 -0.00001 0.00001 -0.00001 -0.00001 2.77693 R18 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.70084 0.00000 0.00001 0.00001 0.00002 2.70086 R21 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R22 2.63674 0.00001 0.00001 0.00003 0.00004 2.63678 R23 2.63102 0.00000 -0.00001 -0.00002 -0.00003 2.63099 R24 2.62681 -0.00001 -0.00001 -0.00002 -0.00004 2.62677 R25 2.05464 0.00000 0.00000 0.00000 0.00000 2.05464 R26 2.64089 0.00000 0.00003 0.00001 0.00004 2.64093 R27 2.05474 0.00001 -0.00001 0.00001 0.00000 2.05475 R28 2.63867 0.00000 -0.00003 -0.00001 -0.00004 2.63864 R29 2.84920 -0.00001 0.00000 -0.00001 -0.00001 2.84919 R30 2.62844 0.00001 0.00002 0.00002 0.00004 2.62848 R31 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 R32 2.05299 0.00000 0.00000 0.00000 0.00000 2.05298 R33 2.07056 0.00000 0.00002 -0.00002 0.00000 2.07056 R34 2.06692 0.00000 0.00002 -0.00002 0.00000 2.06692 R35 2.06582 -0.00001 0.00003 -0.00003 -0.00001 2.06581 R36 2.86559 0.00000 0.00001 -0.00001 0.00000 2.86559 R37 2.30603 0.00000 0.00000 0.00000 0.00000 2.30602 R38 2.06404 0.00000 0.00000 0.00000 0.00000 2.06405 R39 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R40 2.06791 0.00000 0.00000 0.00001 0.00001 2.06792 R41 1.83812 0.00000 0.00000 0.00000 0.00000 1.83812 A1 1.86377 0.00000 0.00001 -0.00001 0.00000 1.86377 A2 1.93438 0.00000 0.00002 0.00002 0.00004 1.93441 A3 1.93376 -0.00001 0.00002 -0.00004 -0.00002 1.93374 A4 1.91142 0.00000 -0.00002 0.00001 -0.00001 1.91142 A5 1.91817 0.00000 -0.00002 0.00001 0.00000 1.91816 A6 1.90210 0.00000 -0.00002 0.00001 0.00000 1.90210 A7 1.97052 0.00001 0.00003 0.00004 0.00007 1.97059 A8 2.03172 0.00000 0.00000 -0.00002 -0.00002 2.03170 A9 2.14145 0.00001 0.00000 0.00002 0.00002 2.14147 A10 2.10979 0.00000 0.00000 -0.00001 -0.00001 2.10979 A11 2.09592 0.00000 0.00000 0.00000 0.00000 2.09592 A12 2.08885 0.00000 0.00001 0.00001 0.00002 2.08886 A13 2.09836 0.00000 0.00000 -0.00001 -0.00002 2.09834 A14 2.07064 0.00000 0.00000 0.00001 0.00001 2.07065 A15 2.09493 0.00000 -0.00001 0.00000 -0.00002 2.09492 A16 2.11532 0.00000 0.00001 0.00000 0.00001 2.11533 A17 2.11486 0.00000 0.00000 0.00000 -0.00001 2.11485 A18 2.06188 0.00000 0.00000 0.00001 0.00001 2.06189 A19 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A20 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A21 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A22 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A23 2.08250 0.00000 0.00000 0.00001 0.00001 2.08250 A24 2.07777 0.00000 0.00000 0.00001 0.00001 2.07778 A25 2.12285 0.00000 0.00000 -0.00002 -0.00002 2.12284 A26 1.94433 0.00000 0.00001 0.00001 0.00002 1.94435 A27 1.92784 0.00000 0.00000 0.00002 0.00002 1.92785 A28 1.93168 0.00000 0.00001 -0.00001 0.00000 1.93168 A29 1.88314 0.00000 -0.00002 0.00001 -0.00001 1.88313 A30 1.86317 0.00000 -0.00001 -0.00003 -0.00003 1.86314 A31 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A32 2.02826 0.00001 0.00000 0.00004 0.00004 2.02830 A33 2.06036 -0.00001 -0.00001 0.00000 -0.00001 2.06035 A34 2.13819 0.00000 -0.00001 0.00001 0.00000 2.13818 A35 2.10185 -0.00001 0.00000 -0.00004 -0.00004 2.10180 A36 2.09251 0.00001 0.00000 0.00003 0.00003 2.09254 A37 2.08710 0.00000 0.00000 0.00001 0.00002 2.08711 A38 2.09427 -0.00001 0.00001 -0.00003 -0.00002 2.09425 A39 2.07886 0.00000 -0.00001 -0.00004 -0.00004 2.07882 A40 2.10981 0.00001 0.00000 0.00006 0.00006 2.10987 A41 2.11205 0.00001 -0.00002 0.00002 0.00001 2.11206 A42 2.08649 0.00000 0.00001 0.00000 0.00002 2.08650 A43 2.08457 -0.00001 0.00000 -0.00002 -0.00002 2.08455 A44 2.06550 0.00000 0.00001 0.00000 0.00001 2.06551 A45 2.10588 0.00001 -0.00005 0.00002 -0.00003 2.10585 A46 2.11169 -0.00001 0.00004 -0.00002 0.00001 2.11170 A47 2.11276 -0.00001 0.00000 -0.00001 -0.00001 2.11275 A48 2.08343 0.00000 -0.00001 0.00002 0.00001 2.08344 A49 2.08700 0.00000 0.00001 -0.00001 0.00000 2.08700 A50 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A51 2.07771 0.00000 0.00000 0.00002 0.00001 2.07773 A52 2.11084 -0.00001 0.00001 -0.00002 -0.00001 2.11082 A53 1.93643 0.00000 -0.00001 0.00000 -0.00001 1.93642 A54 1.94141 -0.00001 0.00000 -0.00004 -0.00004 1.94138 A55 1.94219 0.00000 0.00002 -0.00001 0.00001 1.94220 A56 1.87492 0.00001 -0.00001 0.00003 0.00002 1.87494 A57 1.87768 0.00000 0.00001 0.00000 0.00001 1.87768 A58 1.88844 0.00001 -0.00001 0.00002 0.00001 1.88845 A59 2.03058 0.00000 0.00001 -0.00001 0.00000 2.03057 A60 2.12815 -0.00001 -0.00001 0.00000 -0.00001 2.12814 A61 2.12412 0.00000 0.00000 0.00001 0.00002 2.12414 A62 1.95616 0.00000 -0.00001 -0.00001 -0.00002 1.95614 A63 1.87794 0.00000 0.00000 0.00001 0.00001 1.87794 A64 1.92256 0.00001 -0.00001 0.00003 0.00002 1.92258 A65 1.92927 0.00000 -0.00001 0.00001 0.00000 1.92927 A66 1.87869 0.00000 0.00000 -0.00002 -0.00002 1.87866 A67 1.89885 0.00000 0.00004 -0.00001 0.00002 1.89887 A68 1.85441 0.00000 0.00001 0.00000 0.00002 1.85443 D1 3.11629 0.00000 0.00002 0.00015 0.00018 3.11647 D2 -1.08615 0.00000 0.00002 0.00016 0.00019 -1.08596 D3 1.02775 0.00000 0.00003 0.00017 0.00019 1.02794 D4 -1.80372 -0.00001 -0.00011 -0.00044 -0.00056 -1.80427 D5 1.36028 0.00000 -0.00009 -0.00033 -0.00042 1.35986 D6 -3.12336 0.00000 0.00004 0.00013 0.00017 -3.12319 D7 0.00625 0.00001 0.00004 0.00019 0.00023 0.00648 D8 -0.00374 0.00000 0.00002 0.00002 0.00004 -0.00370 D9 3.12588 0.00000 0.00002 0.00008 0.00010 3.12598 D10 3.12298 0.00000 -0.00002 -0.00013 -0.00014 3.12283 D11 -0.00641 0.00000 -0.00002 -0.00009 -0.00011 -0.00651 D12 0.00476 0.00000 0.00001 -0.00001 0.00000 0.00476 D13 -3.12462 0.00000 0.00001 0.00003 0.00004 -3.12459 D14 -0.00064 0.00000 -0.00004 -0.00002 -0.00006 -0.00070 D15 3.06916 0.00000 -0.00003 0.00003 0.00000 3.06916 D16 -3.13019 0.00000 -0.00004 -0.00008 -0.00012 -3.13031 D17 -0.06039 0.00000 -0.00003 -0.00003 -0.00006 -0.06045 D18 -0.15507 0.00000 -0.00002 0.00011 0.00010 -0.15497 D19 2.97453 0.00001 -0.00002 0.00017 0.00016 2.97469 D20 0.00397 0.00000 0.00003 0.00001 0.00004 0.00402 D21 3.12198 0.00000 0.00001 0.00000 0.00001 3.12199 D22 -3.06495 0.00000 0.00003 -0.00004 -0.00001 -3.06497 D23 0.05305 0.00000 0.00001 -0.00006 -0.00005 0.05300 D24 -1.64901 0.00000 -0.00004 0.00005 0.00000 -1.64900 D25 0.44361 0.00000 -0.00006 0.00008 0.00002 0.44363 D26 2.56408 0.00000 -0.00005 0.00008 0.00003 2.56412 D27 1.41892 0.00000 -0.00004 0.00010 0.00006 1.41898 D28 -2.77165 0.00000 -0.00005 0.00013 0.00008 -2.77157 D29 -0.65118 0.00000 -0.00004 0.00013 0.00009 -0.65108 D30 -0.00297 0.00000 0.00000 0.00000 -0.00001 -0.00297 D31 3.13302 0.00000 -0.00001 -0.00002 -0.00003 3.13299 D32 -3.12037 0.00000 0.00001 0.00001 0.00003 -3.12034 D33 0.01561 0.00000 0.00001 -0.00001 0.00000 0.01562 D34 -0.00143 0.00000 -0.00002 0.00000 -0.00001 -0.00144 D35 3.12763 0.00000 -0.00002 -0.00004 -0.00005 3.12758 D36 -3.13742 0.00000 -0.00001 0.00002 0.00001 -3.13741 D37 -0.00837 0.00000 -0.00001 -0.00002 -0.00003 -0.00840 D38 1.20305 0.00000 -0.00004 0.00003 -0.00001 1.20304 D39 -1.59350 0.00000 0.00000 -0.00011 -0.00011 -1.59361 D40 -0.91581 0.00000 -0.00003 -0.00001 -0.00004 -0.91585 D41 2.57082 0.00000 0.00001 -0.00014 -0.00014 2.57069 D42 -2.96946 0.00000 -0.00002 0.00000 -0.00002 -2.96948 D43 0.51717 0.00000 0.00002 -0.00013 -0.00012 0.51705 D44 -1.60817 0.00000 0.00017 0.00019 0.00037 -1.60781 D45 1.47000 0.00000 0.00019 0.00018 0.00037 1.47037 D46 1.17161 0.00000 0.00013 0.00033 0.00046 1.17207 D47 -2.03340 0.00000 0.00015 0.00032 0.00047 -2.03293 D48 3.07950 0.00000 -0.00012 0.00000 -0.00012 3.07938 D49 -0.08962 0.00000 -0.00005 0.00001 -0.00004 -0.08966 D50 0.30600 0.00000 -0.00008 -0.00015 -0.00023 0.30577 D51 -2.86311 0.00000 -0.00001 -0.00014 -0.00015 -2.86326 D52 3.09131 0.00000 0.00000 -0.00005 -0.00005 3.09126 D53 -0.02658 0.00000 -0.00002 -0.00002 -0.00004 -0.02662 D54 0.01294 0.00000 -0.00001 -0.00004 -0.00005 0.01288 D55 -3.10495 0.00000 -0.00004 -0.00001 -0.00005 -3.10499 D56 -3.08783 0.00000 0.00001 0.00002 0.00003 -3.08780 D57 0.04882 0.00000 0.00000 0.00001 0.00001 0.04882 D58 -0.00911 0.00000 0.00002 0.00001 0.00003 -0.00908 D59 3.12753 0.00000 0.00001 0.00000 0.00001 3.12754 D60 -0.00750 0.00000 0.00000 0.00003 0.00003 -0.00747 D61 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D62 3.10995 0.00000 0.00003 0.00000 0.00003 3.10998 D63 -0.01877 0.00000 0.00003 -0.00003 0.00000 -0.01877 D64 -0.00180 0.00000 0.00001 0.00000 0.00001 -0.00179 D65 3.12318 0.00000 0.00001 -0.00001 0.00000 3.12318 D66 3.12694 0.00000 0.00000 0.00003 0.00004 3.12698 D67 -0.03127 0.00000 0.00001 0.00002 0.00003 -0.03124 D68 0.00568 0.00000 0.00001 -0.00003 -0.00003 0.00565 D69 -3.13538 0.00000 0.00000 -0.00001 -0.00001 -3.13539 D70 -3.11924 0.00000 0.00000 -0.00002 -0.00002 -3.11926 D71 0.02289 0.00000 -0.00001 0.00000 0.00000 0.02288 D72 -1.41934 0.00000 0.00046 -0.00045 0.00001 -1.41934 D73 0.66672 0.00000 0.00045 -0.00044 0.00001 0.66673 D74 2.77378 0.00000 0.00045 -0.00045 0.00000 2.77378 D75 1.70519 0.00000 0.00047 -0.00047 0.00000 1.70519 D76 -2.49193 0.00000 0.00045 -0.00045 0.00000 -2.49193 D77 -0.38487 0.00000 0.00045 -0.00046 -0.00001 -0.38488 D78 -0.00024 0.00000 -0.00002 0.00003 0.00001 -0.00023 D79 -3.13679 0.00000 -0.00001 0.00004 0.00003 -3.13676 D80 3.14081 0.00000 -0.00001 0.00001 -0.00001 3.14081 D81 0.00427 0.00000 0.00000 0.00002 0.00001 0.00428 D82 0.66530 0.00000 0.00012 0.00052 0.00065 0.66595 D83 2.78982 0.00000 0.00011 0.00053 0.00064 2.79046 D84 -1.42592 0.00000 0.00014 0.00054 0.00068 -1.42524 D85 -2.44884 0.00000 0.00005 0.00052 0.00057 -2.44827 D86 -0.32431 0.00000 0.00003 0.00053 0.00056 -0.32376 D87 1.74313 0.00000 0.00007 0.00053 0.00060 1.74373 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001502 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-1.843525D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4228 -DE/DX = 0.0 ! ! R2 R(1,38) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,39) 1.0954 -DE/DX = 0.0 ! ! R4 R(1,40) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.383 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3991 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3863 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3959 -DE/DX = 0.0 ! ! R9 R(4,36) 1.3583 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3973 -DE/DX = 0.0 ! ! R11 R(5,12) 1.51 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3922 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0866 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3943 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0848 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0862 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4695 -DE/DX = 0.0 ! ! R18 R(12,34) 1.0925 -DE/DX = 0.0 ! ! R19 R(12,35) 1.0905 -DE/DX = 0.0 ! ! R20 R(13,14) 1.4292 -DE/DX = 0.0 ! ! R21 R(13,28) 1.3769 -DE/DX = 0.0 ! ! R22 R(14,15) 1.3953 -DE/DX = 0.0 ! ! R23 R(14,19) 1.3923 -DE/DX = 0.0 ! ! R24 R(15,16) 1.39 -DE/DX = 0.0 ! ! R25 R(15,27) 1.0873 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3975 -DE/DX = 0.0 ! ! R27 R(16,26) 1.0873 -DE/DX = 0.0 ! ! R28 R(17,18) 1.3963 -DE/DX = 0.0 ! ! R29 R(17,22) 1.5077 -DE/DX = 0.0 ! ! R30 R(18,19) 1.3909 -DE/DX = 0.0 ! ! R31 R(18,21) 1.0871 -DE/DX = 0.0 ! ! R32 R(19,20) 1.0864 -DE/DX = 0.0 ! ! R33 R(22,23) 1.0957 -DE/DX = 0.0 ! ! R34 R(22,24) 1.0938 -DE/DX = 0.0 ! ! R35 R(22,25) 1.0932 -DE/DX = 0.0 ! ! R36 R(28,29) 1.5164 -DE/DX = 0.0 ! ! R37 R(28,33) 1.2203 -DE/DX = 0.0 ! ! R38 R(29,30) 1.0922 -DE/DX = 0.0 ! ! R39 R(29,31) 1.0897 -DE/DX = 0.0 ! ! R40 R(29,32) 1.0943 -DE/DX = 0.0 ! ! R41 R(36,37) 0.9727 -DE/DX = 0.0 ! ! A1 A(2,1,38) 106.7859 -DE/DX = 0.0 ! ! A2 A(2,1,39) 110.8317 -DE/DX = 0.0 ! ! A3 A(2,1,40) 110.7964 -DE/DX = 0.0 ! ! A4 A(38,1,39) 109.5165 -DE/DX = 0.0 ! ! A5 A(38,1,40) 109.9028 -DE/DX = 0.0 ! ! A6 A(39,1,40) 108.9825 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9023 -DE/DX = 0.0 ! ! A8 A(2,3,4) 116.4091 -DE/DX = 0.0 ! ! A9 A(2,3,8) 122.696 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.8822 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.0875 -DE/DX = 0.0 ! ! A12 A(3,4,36) 119.682 -DE/DX = 0.0 ! ! A13 A(5,4,36) 120.2269 -DE/DX = 0.0 ! ! A14 A(4,5,6) 118.6392 -DE/DX = 0.0 ! ! A15 A(4,5,12) 120.0307 -DE/DX = 0.0 ! ! A16 A(6,5,12) 121.1989 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.1725 -DE/DX = 0.0 ! ! A18 A(5,6,11) 118.1372 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.6763 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.8994 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.1453 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.9545 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.3183 -DE/DX = 0.0 ! ! A24 A(3,8,9) 119.0474 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.6305 -DE/DX = 0.0 ! ! A26 A(5,12,13) 111.4019 -DE/DX = 0.0 ! ! A27 A(5,12,34) 110.4569 -DE/DX = 0.0 ! ! A28 A(5,12,35) 110.6769 -DE/DX = 0.0 ! ! A29 A(13,12,34) 107.8958 -DE/DX = 0.0 ! ! A30 A(13,12,35) 106.7519 -DE/DX = 0.0 ! ! A31 A(34,12,35) 109.5437 -DE/DX = 0.0 ! ! A32 A(12,13,14) 116.2108 -DE/DX = 0.0 ! ! A33 A(12,13,28) 118.0498 -DE/DX = 0.0 ! ! A34 A(14,13,28) 122.509 -DE/DX = 0.0 ! ! A35 A(13,14,15) 120.427 -DE/DX = 0.0 ! ! A36 A(13,14,19) 119.8921 -DE/DX = 0.0 ! ! A37 A(15,14,19) 119.5818 -DE/DX = 0.0 ! ! A38 A(14,15,16) 119.9928 -DE/DX = 0.0 ! ! A39 A(14,15,27) 119.1099 -DE/DX = 0.0 ! ! A40 A(16,15,27) 120.8831 -DE/DX = 0.0 ! ! A41 A(15,16,17) 121.0118 -DE/DX = 0.0 ! ! A42 A(15,16,26) 119.5468 -DE/DX = 0.0 ! ! A43 A(17,16,26) 119.4373 -DE/DX = 0.0 ! ! A44 A(16,17,18) 118.3443 -DE/DX = 0.0 ! ! A45 A(16,17,22) 120.6579 -DE/DX = 0.0 ! ! A46 A(18,17,22) 120.9908 -DE/DX = 0.0 ! ! A47 A(17,18,19) 121.0522 -DE/DX = 0.0 ! ! A48 A(17,18,21) 119.3715 -DE/DX = 0.0 ! ! A49 A(19,18,21) 119.5762 -DE/DX = 0.0 ! ! A50 A(14,19,18) 120.0131 -DE/DX = 0.0 ! ! A51 A(14,19,20) 119.0441 -DE/DX = 0.0 ! ! A52 A(18,19,20) 120.9422 -DE/DX = 0.0 ! ! A53 A(17,22,23) 110.9492 -DE/DX = 0.0 ! ! A54 A(17,22,24) 111.2347 -DE/DX = 0.0 ! ! A55 A(17,22,25) 111.2792 -DE/DX = 0.0 ! ! A56 A(23,22,24) 107.4248 -DE/DX = 0.0 ! ! A57 A(23,22,25) 107.5829 -DE/DX = 0.0 ! ! A58 A(24,22,25) 108.1994 -DE/DX = 0.0 ! ! A59 A(13,28,29) 116.3434 -DE/DX = 0.0 ! ! A60 A(13,28,33) 121.9342 -DE/DX = 0.0 ! ! A61 A(29,28,33) 121.703 -DE/DX = 0.0 ! ! A62 A(28,29,30) 112.0797 -DE/DX = 0.0 ! ! A63 A(28,29,31) 107.5978 -DE/DX = 0.0 ! ! A64 A(28,29,32) 110.1546 -DE/DX = 0.0 ! ! A65 A(30,29,31) 110.5391 -DE/DX = 0.0 ! ! A66 A(30,29,32) 107.6407 -DE/DX = 0.0 ! ! A67 A(31,29,32) 108.796 -DE/DX = 0.0 ! ! A68 A(4,36,37) 106.25 -DE/DX = 0.0 ! ! D1 D(38,1,2,3) 178.5503 -DE/DX = 0.0 ! ! D2 D(39,1,2,3) -62.2319 -DE/DX = 0.0 ! ! D3 D(40,1,2,3) 58.8857 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -103.3454 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 77.9381 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -178.9555 -DE/DX = 0.0 ! ! D7 D(2,3,4,36) 0.3583 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.2141 -DE/DX = 0.0 ! ! D9 D(8,3,4,36) 179.0998 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 178.9333 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -0.3672 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.2728 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.0277 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.0367 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) 175.8498 -DE/DX = 0.0 ! ! D16 D(36,4,5,6) -179.3468 -DE/DX = 0.0 ! ! D17 D(36,4,5,12) -3.4602 -DE/DX = 0.0 ! ! D18 D(3,4,36,37) -8.8847 -DE/DX = 0.0 ! ! D19 D(5,4,36,37) 170.4282 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 0.2277 -DE/DX = 0.0 ! ! D21 D(4,5,6,11) 178.8761 -DE/DX = 0.0 ! ! D22 D(12,5,6,7) -175.6088 -DE/DX = 0.0 ! ! D23 D(12,5,6,11) 3.0396 -DE/DX = 0.0 ! ! D24 D(4,5,12,13) -94.4812 -DE/DX = 0.0 ! ! D25 D(4,5,12,34) 25.4172 -DE/DX = 0.0 ! ! D26 D(4,5,12,35) 146.9112 -DE/DX = 0.0 ! ! D27 D(6,5,12,13) 81.298 -DE/DX = 0.0 ! ! D28 D(6,5,12,34) -158.8036 -DE/DX = 0.0 ! ! D29 D(6,5,12,35) -37.3096 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) -0.17 -DE/DX = 0.0 ! ! D31 D(5,6,7,10) 179.5087 -DE/DX = 0.0 ! ! D32 D(11,6,7,8) -178.7842 -DE/DX = 0.0 ! ! D33 D(11,6,7,10) 0.8946 -DE/DX = 0.0 ! ! D34 D(6,7,8,3) -0.0818 -DE/DX = 0.0 ! ! D35 D(6,7,8,9) 179.2001 -DE/DX = 0.0 ! ! D36 D(10,7,8,3) -179.7612 -DE/DX = 0.0 ! ! D37 D(10,7,8,9) -0.4793 -DE/DX = 0.0 ! ! D38 D(5,12,13,14) 68.9297 -DE/DX = 0.0 ! ! D39 D(5,12,13,28) -91.301 -DE/DX = 0.0 ! ! D40 D(34,12,13,14) -52.472 -DE/DX = 0.0 ! ! D41 D(34,12,13,28) 147.2974 -DE/DX = 0.0 ! ! D42 D(35,12,13,14) -170.1376 -DE/DX = 0.0 ! ! D43 D(35,12,13,28) 29.6317 -DE/DX = 0.0 ! ! D44 D(12,13,14,15) -92.1415 -DE/DX = 0.0 ! ! D45 D(12,13,14,19) 84.2249 -DE/DX = 0.0 ! ! D46 D(28,13,14,15) 67.1282 -DE/DX = 0.0 ! ! D47 D(28,13,14,19) -116.5054 -DE/DX = 0.0 ! ! D48 D(12,13,28,29) 176.4424 -DE/DX = 0.0 ! ! D49 D(12,13,28,33) -5.1346 -DE/DX = 0.0 ! ! D50 D(14,13,28,29) 17.5327 -DE/DX = 0.0 ! ! D51 D(14,13,28,33) -164.0443 -DE/DX = 0.0 ! ! D52 D(13,14,15,16) 177.1188 -DE/DX = 0.0 ! ! D53 D(13,14,15,27) -1.5226 -DE/DX = 0.0 ! ! D54 D(19,14,15,16) 0.7412 -DE/DX = 0.0 ! ! D55 D(19,14,15,27) -177.9002 -DE/DX = 0.0 ! ! D56 D(13,14,19,18) -176.9194 -DE/DX = 0.0 ! ! D57 D(13,14,19,20) 2.797 -DE/DX = 0.0 ! ! D58 D(15,14,19,18) -0.5221 -DE/DX = 0.0 ! ! D59 D(15,14,19,20) 179.1942 -DE/DX = 0.0 ! ! D60 D(14,15,16,17) -0.4298 -DE/DX = 0.0 ! ! D61 D(14,15,16,26) -179.6924 -DE/DX = 0.0 ! ! D62 D(27,15,16,17) 178.1871 -DE/DX = 0.0 ! ! D63 D(27,15,16,26) -1.0754 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -0.1029 -DE/DX = 0.0 ! ! D65 D(15,16,17,22) 178.9452 -DE/DX = 0.0 ! ! D66 D(26,16,17,18) 179.1604 -DE/DX = 0.0 ! ! D67 D(26,16,17,22) -1.7914 -DE/DX = 0.0 ! ! D68 D(16,17,18,19) 0.3254 -DE/DX = 0.0 ! ! D69 D(16,17,18,21) -179.6438 -DE/DX = 0.0 ! ! D70 D(22,17,18,19) -178.7194 -DE/DX = 0.0 ! ! D71 D(22,17,18,21) 1.3113 -DE/DX = 0.0 ! ! D72 D(16,17,22,23) -81.3225 -DE/DX = 0.0 ! ! D73 D(16,17,22,24) 38.2004 -DE/DX = 0.0 ! ! D74 D(16,17,22,25) 158.9259 -DE/DX = 0.0 ! ! D75 D(18,17,22,23) 97.7003 -DE/DX = 0.0 ! ! D76 D(18,17,22,24) -142.7768 -DE/DX = 0.0 ! ! D77 D(18,17,22,25) -22.0513 -DE/DX = 0.0 ! ! D78 D(17,18,19,14) -0.0138 -DE/DX = 0.0 ! ! D79 D(17,18,19,20) -179.7247 -DE/DX = 0.0 ! ! D80 D(21,18,19,14) 179.9554 -DE/DX = 0.0 ! ! D81 D(21,18,19,20) 0.2444 -DE/DX = 0.0 ! ! D82 D(13,28,29,30) 38.1187 -DE/DX = 0.0 ! ! D83 D(13,28,29,31) 159.8451 -DE/DX = 0.0 ! ! D84 D(13,28,29,32) -81.6993 -DE/DX = 0.0 ! ! D85 D(33,28,29,30) -140.3082 -DE/DX = 0.0 ! ! D86 D(33,28,29,31) -18.5819 -DE/DX = 0.0 ! ! D87 D(33,28,29,32) 99.8738 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000107 -0.007551 -0.000589 2 8 0 -0.001104 -0.000777 1.422203 3 6 0 1.272369 -0.000418 1.961482 4 6 0 1.730488 -1.218015 2.476277 5 6 0 2.996547 -1.299584 3.058604 6 6 0 3.784605 -0.146926 3.112179 7 6 0 3.325088 1.064492 2.602799 8 6 0 2.058997 1.139427 2.023580 9 1 0 1.667393 2.072599 1.629035 10 1 0 3.947774 1.950973 2.660318 11 1 0 4.761151 -0.215282 3.583858 12 6 0 3.452849 -2.589448 3.697377 13 7 0 3.185731 -2.596076 5.142373 14 6 0 1.811446 -2.657495 5.529999 15 6 0 1.089156 -1.486110 5.760265 16 6 0 -0.262288 -1.554255 6.078372 17 6 0 -0.920611 -2.783974 6.164394 18 6 0 -0.187365 -3.946962 5.920394 19 6 0 1.166291 -3.888935 5.605932 20 1 0 1.734050 -4.794650 5.412072 21 1 0 -0.684164 -4.912246 5.977062 22 6 0 -2.381053 -2.850039 6.533175 23 1 0 -2.514702 -2.778670 7.618342 24 1 0 -2.941823 -2.027915 6.079332 25 1 0 -2.830594 -3.791372 6.206279 26 1 0 -0.819334 -0.636639 6.251440 27 1 0 1.592442 -0.527040 5.665200 28 6 0 4.172516 -2.136183 5.985346 29 6 0 3.825843 -2.081770 7.460590 30 1 0 3.216258 -2.933351 7.770778 31 1 0 4.761747 -2.058189 8.018309 32 1 0 3.260583 -1.171247 7.681737 33 8 0 5.276212 -1.817452 5.573773 34 1 0 2.929501 -3.440502 3.255319 35 1 0 4.528746 -2.719708 3.576017 36 8 0 0.932166 -2.315458 2.419012 37 1 0 0.059937 -2.002429 2.123443 38 1 0 -1.043924 -0.033672 -0.316458 39 1 0 0.478974 0.895624 -0.394026 40 1 0 0.528762 -0.888152 -0.385371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422808 0.000000 3 C 2.338466 1.382951 0.000000 4 C 3.254889 2.364561 1.399081 0.000000 5 C 4.472881 3.653850 2.421632 1.395946 0.000000 6 C 4.902160 4.148370 2.767110 2.402291 1.397328 7 C 4.356880 3.686754 2.399787 2.787221 2.429929 8 C 3.106742 2.430171 1.386322 2.422889 2.810526 9 H 3.124506 2.669372 2.136344 3.398520 3.896400 10 H 5.147845 4.575575 3.384389 3.872043 3.410218 11 H 5.963133 5.234294 3.853553 3.378924 2.136686 12 C 5.680015 4.879285 3.804064 2.517627 1.509964 13 N 6.580176 5.543569 4.529510 3.335394 2.461458 14 C 6.394573 5.217037 4.481626 3.376963 3.058788 15 C 6.046454 4.713138 4.083087 3.356749 3.312387 16 C 6.278130 4.915427 4.660296 4.130290 4.450153 17 C 6.823728 5.574949 5.497437 4.804452 5.214736 18 C 7.114221 5.986718 5.777457 4.794502 5.033463 19 C 6.917962 5.829594 5.330462 4.152935 4.067364 20 H 7.431001 6.473873 5.924894 4.627226 4.398658 21 H 7.762511 6.733190 6.639198 5.633239 5.925906 22 C 7.512639 6.317000 6.509086 6.002224 6.587499 23 H 8.488314 7.240650 7.352595 6.848219 7.304298 24 H 7.049984 5.869069 6.231119 5.955538 6.702202 25 H 7.800986 6.727705 7.015977 6.429506 7.076188 26 H 6.336806 4.939166 4.814950 4.592542 5.019427 27 H 5.908178 4.562824 3.754637 3.265843 3.059850 28 C 7.600756 6.542273 5.400355 4.372654 3.263223 29 C 8.637583 7.445682 6.410339 5.475396 4.547200 30 H 8.904947 7.697780 6.791813 5.760350 4.992200 31 H 9.548877 8.392039 7.286655 6.372484 5.318843 32 H 8.426330 7.154745 6.168075 5.425882 4.632445 33 O 7.885844 6.955997 5.690432 4.746153 3.433822 34 H 5.564840 4.876522 4.031660 2.642724 2.150982 35 H 6.376243 5.705351 4.539300 3.360767 2.152231 36 O 3.471259 2.687446 2.384215 1.358299 2.388042 37 H 2.914555 2.121809 2.346118 1.878972 3.161043 38 H 1.091080 2.027683 3.248896 4.110887 5.414700 39 H 1.095368 2.081513 2.642118 3.777882 4.803932 40 H 1.096809 2.082189 2.617009 3.121214 4.256783 6 7 8 9 10 6 C 0.000000 7 C 1.392178 0.000000 8 C 2.411945 1.394309 0.000000 9 H 3.407139 2.170817 1.086198 0.000000 10 H 2.152205 1.084847 2.152097 2.505688 0.000000 11 H 1.086644 2.159300 3.401668 4.315909 2.491419 12 C 2.533462 3.816505 4.318442 5.403755 4.683574 13 N 3.237077 4.457423 4.995036 6.037004 5.236121 14 C 4.005267 4.971198 5.174252 6.132867 5.834119 15 C 4.008892 4.634065 4.668711 5.483231 5.440120 16 C 5.211162 5.639744 5.393109 6.055933 6.457115 17 C 6.197507 6.746971 6.435642 7.131167 7.641952 18 C 6.172753 6.961209 6.789894 7.621744 7.906522 19 C 5.203556 6.181881 6.238156 7.183779 7.107588 20 H 5.576344 6.689766 6.841107 7.840594 7.614207 21 H 7.133423 7.948658 7.731604 8.557056 8.919608 22 C 7.551514 7.958106 7.481065 8.041944 8.837578 23 H 8.180027 8.603994 8.220193 8.769066 9.418870 24 H 7.588606 7.805347 7.175610 7.606854 8.659546 25 H 8.161880 8.628842 8.106532 8.693054 9.565282 26 H 5.593839 5.777773 5.414241 5.906810 6.505168 27 H 3.386440 3.861779 4.031896 4.801496 4.551642 28 C 3.516064 4.733296 5.558074 6.554917 5.273629 29 C 4.759622 5.809291 6.561932 7.478283 6.270606 30 H 5.457996 6.534724 7.138422 8.073384 7.106936 31 H 5.355169 6.414272 7.312072 8.213480 6.741216 32 H 4.712185 5.549623 6.228786 7.049538 5.952742 33 O 3.327911 4.575935 5.630052 6.611885 4.945098 34 H 3.405780 4.569163 4.821900 5.884896 5.518959 35 H 2.718105 4.088535 4.837628 5.911369 4.794924 36 O 3.649578 4.145349 3.655454 4.518812 5.230158 37 H 4.277106 4.505219 3.725248 4.408424 5.570717 38 H 5.923096 5.368080 4.059563 3.946208 6.141421 39 H 4.930272 4.136404 2.898401 2.624955 4.740818 40 H 4.835575 4.534469 3.500819 3.757706 5.387624 11 12 13 14 15 11 H 0.000000 12 C 2.713154 0.000000 13 N 3.252552 1.469493 0.000000 14 C 4.295652 2.461167 1.429225 0.000000 15 C 4.453683 3.325645 2.451416 1.395302 0.000000 16 C 5.766314 4.532439 3.721601 2.412099 1.390049 17 C 6.748315 5.025054 4.235785 2.807595 2.426300 18 C 6.623642 4.476137 3.715909 2.410472 2.776857 19 C 5.523361 3.249553 2.442234 1.392277 2.409011 20 H 5.785871 3.279842 2.648365 2.141805 3.388740 21 H 7.578941 5.263766 4.586658 3.392910 3.863945 22 C 8.164036 6.491847 5.743510 4.315145 3.807892 23 H 8.705518 7.142929 6.217611 4.805352 4.255696 24 H 8.297519 6.846960 6.224758 4.826148 4.079724 25 H 8.792047 6.871744 6.225495 4.826133 4.569201 26 H 6.199624 5.346798 4.594558 3.394898 2.145970 27 H 3.803931 3.403964 2.663236 2.145945 1.087267 28 C 3.131053 2.440937 1.376899 2.460439 3.159172 29 C 4.403138 3.815578 2.459346 2.848936 3.276487 30 H 5.225408 4.094734 2.650132 2.659076 3.265154 31 H 4.802151 4.545977 3.323275 3.905782 4.349019 32 H 4.467458 4.233602 2.912749 2.989800 2.916554 33 O 2.606146 2.727910 2.272107 3.565416 4.204284 34 H 3.723563 1.092521 2.083191 2.652795 3.671686 35 H 2.515198 1.090527 2.066989 3.347482 4.257168 36 O 4.519815 2.839565 3.545983 3.250902 3.446221 37 H 5.237185 3.785989 4.385993 3.886067 3.814754 38 H 6.996023 6.547047 7.365781 7.015600 6.601982 39 H 5.949346 6.142413 7.083094 7.035212 6.627238 40 H 5.841288 5.302218 6.366509 6.306144 6.200035 16 17 18 19 20 16 C 0.000000 17 C 1.397496 0.000000 18 C 2.399086 1.396326 0.000000 19 C 2.777547 2.426516 1.390913 0.000000 20 H 3.863868 3.414093 2.160741 1.086394 0.000000 21 H 3.385904 2.149545 1.087104 2.146879 2.486122 22 C 2.524889 1.507732 2.528044 3.810871 4.687479 23 H 2.990663 2.157572 3.108766 4.339607 5.194583 24 H 2.721077 2.159666 3.360809 4.534766 5.473924 25 H 3.408408 2.159778 2.663193 4.042898 4.740602 26 H 1.087323 2.151483 3.386327 3.864818 4.951097 27 H 2.160070 3.414437 3.863767 3.389315 4.277455 28 C 4.473788 5.137279 4.721409 3.500497 3.652698 29 C 4.347598 4.970114 4.685827 3.711982 3.991458 30 H 4.106876 4.440323 4.004494 3.130825 3.350353 31 H 5.409088 6.021043 5.697580 4.700904 4.842276 32 H 3.889485 4.731342 4.763955 4.010094 4.539904 33 O 5.567663 6.299493 5.874149 4.602556 4.629985 34 H 4.659943 4.870022 4.132067 2.972437 2.813255 35 H 5.529382 6.033184 5.407768 4.098017 3.935328 36 O 3.923909 4.204780 4.021794 3.561896 3.968352 37 H 3.993263 4.231025 4.273079 4.112256 4.627551 38 H 6.619439 7.041364 7.412547 7.404242 7.949849 39 H 6.960123 7.649258 7.985395 7.704797 8.225886 40 H 6.545947 6.970957 7.044986 6.731036 7.093926 21 22 23 24 25 21 H 0.000000 22 C 2.727891 0.000000 23 H 3.255275 1.095692 0.000000 24 H 3.664266 1.093766 1.764828 0.000000 25 H 2.432295 1.093186 1.766146 1.771516 0.000000 26 H 4.286533 2.723505 3.054667 2.543664 3.741597 27 H 4.950780 4.683841 5.074764 4.794130 5.523755 28 C 5.594099 6.615057 6.913635 7.115784 7.199445 29 C 5.527442 6.322649 6.380678 6.907392 6.985999 30 H 4.727233 5.733105 5.735073 6.450020 6.304623 31 H 6.478448 7.338409 7.322962 7.943900 7.995688 32 H 5.697545 5.997132 5.995143 6.463081 6.792972 33 O 6.728036 7.785910 8.111876 8.236260 8.367599 34 H 4.757362 6.268570 7.008090 6.666551 6.481510 35 H 6.143832 7.517119 8.121208 7.909144 7.888385 36 O 4.692073 5.309382 6.255277 5.337454 5.538960 37 H 4.885806 5.111028 6.117616 4.965911 5.312724 38 H 7.971092 7.525776 8.524040 6.963129 7.736834 39 H 8.699138 8.378297 9.309166 7.883736 8.745582 40 H 7.625292 7.757725 8.769045 7.425389 7.947566 26 27 28 29 30 26 H 0.000000 27 H 2.484422 0.000000 28 C 5.219004 3.057551 0.000000 29 C 5.012795 3.260168 1.516406 0.000000 30 H 4.885619 3.586164 2.176620 1.092245 0.000000 31 H 6.024209 4.233915 2.118068 1.089736 1.793243 32 H 4.356291 2.695203 2.154174 1.094293 1.764909 33 O 6.245737 3.904316 1.220298 2.394476 3.211771 34 H 5.558071 4.010426 3.270992 4.509311 4.552890 35 H 6.332378 4.218336 2.504450 3.998868 4.400487 36 O 4.535823 3.764590 4.821903 5.817687 5.851519 37 H 4.436086 4.131511 5.643181 6.532494 6.536158 38 H 6.599341 6.555461 8.446569 9.401692 9.589613 39 H 6.942309 6.322816 7.970602 9.042201 9.424320 40 H 6.777011 6.153959 7.444499 8.593868 8.827697 31 32 33 34 35 31 H 0.000000 32 H 1.775793 0.000000 33 O 2.509658 2.987282 0.000000 34 H 5.287154 4.985210 3.676489 0.000000 35 H 4.497317 4.567593 2.315988 1.783249 0.000000 36 O 6.788520 5.867454 5.391777 2.440181 3.799666 37 H 7.540528 6.467583 6.256877 3.403468 4.753389 38 H 10.357260 9.153905 8.821610 6.336575 7.308953 39 H 9.891134 8.787904 8.123355 6.174528 6.725512 40 H 9.482035 8.521808 7.675498 5.052985 5.920055 36 37 38 39 40 36 O 0.000000 37 H 0.972693 0.000000 38 H 4.073607 3.323798 0.000000 39 H 4.292972 3.861600 1.785728 0.000000 40 H 3.172459 2.784880 1.791152 1.784491 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.298223 2.043419 0.505919 2 8 0 -3.085746 1.857606 -0.215023 3 6 0 -2.698702 0.531739 -0.284513 4 6 0 -1.656882 0.142308 0.564241 5 6 0 -1.190341 -1.173173 0.541575 6 6 0 -1.784980 -2.079567 -0.340116 7 6 0 -2.818905 -1.688810 -1.186561 8 6 0 -3.279364 -0.372999 -1.159824 9 1 0 -4.075481 -0.034618 -1.816728 10 1 0 -3.263244 -2.404404 -1.870214 11 1 0 -1.403077 -3.096603 -0.364290 12 6 0 -0.005170 -1.569358 1.389159 13 7 0 1.248575 -1.494556 0.626308 14 6 0 1.690996 -0.184186 0.265922 15 6 0 1.325020 0.372995 -0.959835 16 6 0 1.710181 1.670669 -1.275949 17 6 0 2.456387 2.439108 -0.378356 18 6 0 2.805659 1.872033 0.848902 19 6 0 2.428706 0.572778 1.172136 20 1 0 2.697624 0.134885 2.129311 21 1 0 3.380972 2.456977 1.562100 22 6 0 2.890083 3.837362 -0.738977 23 1 0 3.788351 3.819423 -1.366141 24 1 0 2.110380 4.362062 -1.298511 25 1 0 3.122513 4.423397 0.154105 26 1 0 1.416734 2.099458 -2.231094 27 1 0 0.719725 -0.212654 -1.647427 28 6 0 1.674574 -2.626491 -0.031793 29 6 0 2.927266 -2.483728 -0.874331 30 1 0 3.667076 -1.832904 -0.403046 31 1 0 3.337602 -3.481750 -1.026322 32 1 0 2.679042 -2.052383 -1.848909 33 8 0 1.094541 -3.694387 0.079052 34 1 0 0.086521 -0.905099 2.251687 35 1 0 -0.103868 -2.600088 1.731361 36 8 0 -1.093297 1.053428 1.399231 37 1 0 -1.457000 1.918556 1.143486 38 1 0 -4.494313 3.116622 0.521396 39 1 0 -5.128244 1.526851 0.011902 40 1 0 -4.203164 1.666395 1.531496 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3758122 0.2807376 0.1872084 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.66926 -19.66261 -19.59627 -14.77899 -10.64250 Alpha occ. eigenvalues -- -10.60568 -10.60297 -10.59849 -10.58436 -10.57326 Alpha occ. eigenvalues -- -10.56140 -10.55256 -10.55250 -10.55117 -10.55111 Alpha occ. eigenvalues -- -10.55087 -10.54884 -10.54563 -10.54354 -10.54252 Alpha occ. eigenvalues -- -10.53785 -1.19628 -1.16580 -1.14817 -1.04450 Alpha occ. eigenvalues -- -0.95852 -0.95009 -0.87487 -0.85978 -0.84396 Alpha occ. eigenvalues -- -0.83828 -0.82450 -0.78524 -0.78045 -0.75841 Alpha occ. eigenvalues -- -0.69756 -0.69144 -0.67888 -0.67453 -0.62794 Alpha occ. eigenvalues -- -0.62271 -0.58640 -0.57180 -0.56270 -0.54895 Alpha occ. eigenvalues -- -0.54594 -0.54340 -0.53486 -0.52484 -0.51314 Alpha occ. eigenvalues -- -0.50751 -0.50382 -0.49057 -0.48872 -0.48695 Alpha occ. eigenvalues -- -0.48002 -0.46523 -0.45932 -0.45495 -0.45257 Alpha occ. eigenvalues -- -0.44563 -0.43447 -0.42491 -0.41989 -0.41182 Alpha occ. eigenvalues -- -0.40900 -0.40401 -0.40063 -0.39299 -0.35769 Alpha occ. eigenvalues -- -0.32553 -0.30627 -0.29882 -0.29480 -0.27921 Alpha occ. eigenvalues -- -0.26656 Alpha virt. eigenvalues -- 0.02703 0.02860 0.03484 0.05326 0.08289 Alpha virt. eigenvalues -- 0.11601 0.13489 0.14691 0.15709 0.16840 Alpha virt. eigenvalues -- 0.17331 0.18127 0.18252 0.18703 0.19549 Alpha virt. eigenvalues -- 0.20044 0.20469 0.21027 0.21583 0.21734 Alpha virt. eigenvalues -- 0.22162 0.22840 0.23611 0.23807 0.24528 Alpha virt. eigenvalues -- 0.24751 0.25538 0.26850 0.27307 0.28637 Alpha virt. eigenvalues -- 0.29240 0.30205 0.32267 0.33318 0.34413 Alpha virt. eigenvalues -- 0.36793 0.36973 0.38580 0.38891 0.40171 Alpha virt. eigenvalues -- 0.41496 0.41895 0.43244 0.46008 0.50088 Alpha virt. eigenvalues -- 0.52360 0.53337 0.53751 0.54171 0.54828 Alpha virt. eigenvalues -- 0.56600 0.57299 0.57466 0.58561 0.59110 Alpha virt. eigenvalues -- 0.59459 0.60247 0.61520 0.62048 0.63106 Alpha virt. eigenvalues -- 0.63839 0.64212 0.64630 0.64931 0.65557 Alpha virt. eigenvalues -- 0.66031 0.66759 0.66997 0.68066 0.69035 Alpha virt. eigenvalues -- 0.69436 0.70398 0.71288 0.71619 0.72955 Alpha virt. eigenvalues -- 0.74036 0.74489 0.76071 0.76909 0.78012 Alpha virt. eigenvalues -- 0.78931 0.79971 0.81358 0.82061 0.82804 Alpha virt. eigenvalues -- 0.85147 0.85309 0.87265 0.88394 0.89322 Alpha virt. eigenvalues -- 0.89697 0.90188 0.90346 0.91054 0.91990 Alpha virt. eigenvalues -- 0.92680 0.93311 0.93841 0.94277 0.95024 Alpha virt. eigenvalues -- 0.95290 0.96387 0.96888 0.97111 0.97505 Alpha virt. eigenvalues -- 0.98691 0.98929 1.00078 1.01564 1.01850 Alpha virt. eigenvalues -- 1.02745 1.03002 1.04848 1.05416 1.06954 Alpha virt. eigenvalues -- 1.07521 1.08000 1.08633 1.09301 1.11214 Alpha virt. eigenvalues -- 1.12363 1.14283 1.14837 1.15830 1.16440 Alpha virt. eigenvalues -- 1.18639 1.20915 1.22234 1.22867 1.24001 Alpha virt. eigenvalues -- 1.24952 1.25611 1.27797 1.28493 1.30273 Alpha virt. eigenvalues -- 1.32422 1.34169 1.37441 1.38079 1.40406 Alpha virt. eigenvalues -- 1.41745 1.42526 1.44514 1.45268 1.46249 Alpha virt. eigenvalues -- 1.47329 1.47835 1.48972 1.50807 1.51724 Alpha virt. eigenvalues -- 1.52397 1.53377 1.54013 1.55338 1.56581 Alpha virt. eigenvalues -- 1.57805 1.58940 1.60708 1.61742 1.70338 Alpha virt. eigenvalues -- 1.71723 1.74600 1.79461 1.80843 1.81292 Alpha virt. eigenvalues -- 1.82195 1.82983 1.83854 1.85035 1.85436 Alpha virt. eigenvalues -- 1.87327 1.88343 1.88461 1.89226 1.91138 Alpha virt. eigenvalues -- 1.93117 1.94418 1.95371 1.95919 1.97097 Alpha virt. eigenvalues -- 1.97378 1.98351 1.99600 1.99876 2.00621 Alpha virt. eigenvalues -- 2.02981 2.03341 2.04569 2.05850 2.09460 Alpha virt. eigenvalues -- 2.09691 2.10557 2.12141 2.13061 2.13967 Alpha virt. eigenvalues -- 2.16172 2.16241 2.18355 2.18861 2.19291 Alpha virt. eigenvalues -- 2.21326 2.22821 2.23756 2.26072 2.27147 Alpha virt. eigenvalues -- 2.28336 2.29452 2.31370 2.32100 2.32534 Alpha virt. eigenvalues -- 2.33641 2.34394 2.35529 2.37661 2.38955 Alpha virt. eigenvalues -- 2.39338 2.39802 2.42487 2.42846 2.44368 Alpha virt. eigenvalues -- 2.46590 2.47438 2.50496 2.51523 2.53608 Alpha virt. eigenvalues -- 2.55046 2.58600 2.60751 2.63300 2.65031 Alpha virt. eigenvalues -- 2.65959 2.66609 2.66889 2.69637 2.73596 Alpha virt. eigenvalues -- 2.75126 2.76411 2.77651 2.79974 2.82362 Alpha virt. eigenvalues -- 2.83562 2.84519 2.86990 2.87848 2.89142 Alpha virt. eigenvalues -- 2.90842 2.94324 2.99228 3.00477 3.07564 Alpha virt. eigenvalues -- 3.11248 3.13611 3.22362 3.23714 3.43799 Alpha virt. eigenvalues -- 3.45120 3.97616 4.08552 4.11224 4.13575 Alpha virt. eigenvalues -- 4.13912 4.17610 4.20410 4.22353 4.24193 Alpha virt. eigenvalues -- 4.25246 4.27865 4.31301 4.36111 4.41790 Alpha virt. eigenvalues -- 4.46881 4.48587 4.51302 4.61046 4.62142 Alpha virt. eigenvalues -- 4.78108 5.01691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926611 0.227219 -0.047570 -0.004770 -0.000273 0.000028 2 O 0.227219 8.346658 0.203285 -0.059167 0.005105 0.000144 3 C -0.047570 0.203285 4.819553 0.452457 -0.051839 -0.050210 4 C -0.004770 -0.059167 0.452457 4.701560 0.514712 -0.036863 5 C -0.000273 0.005105 -0.051839 0.514712 4.910964 0.561750 6 C 0.000028 0.000144 -0.050210 -0.036863 0.561750 4.966933 7 C 0.000025 0.004126 -0.012277 -0.044551 -0.032595 0.528226 8 C -0.004326 -0.058927 0.527939 -0.043834 -0.036443 -0.039631 9 H 0.000460 -0.002586 -0.034190 0.004833 0.000364 0.003969 10 H -0.000002 -0.000053 0.002765 0.000867 0.003180 -0.033033 11 H 0.000000 0.000001 0.000409 0.004731 -0.034749 0.359603 12 C 0.000002 -0.000070 0.007875 -0.037049 0.317677 -0.055445 13 N 0.000000 0.000000 -0.000128 -0.003329 -0.071112 -0.005972 14 C 0.000000 0.000000 0.000069 0.002287 -0.007585 -0.001090 15 C 0.000001 -0.000020 0.000173 0.001697 0.004482 -0.000041 16 C 0.000000 0.000002 -0.000084 -0.000104 0.000106 0.000015 17 C 0.000000 0.000000 -0.000005 -0.000077 -0.000003 0.000001 18 C 0.000000 0.000000 0.000000 -0.000033 0.000069 0.000000 19 C 0.000000 0.000000 0.000013 0.000426 -0.000885 -0.000040 20 H 0.000000 0.000000 0.000000 -0.000019 0.000173 0.000001 21 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000009 0.000009 -0.000004 -0.000001 27 H 0.000000 -0.000002 -0.000135 -0.000571 0.001230 0.001387 28 C 0.000000 0.000000 -0.000014 -0.000340 -0.004827 0.005598 29 C 0.000000 0.000000 -0.000001 -0.000010 -0.000368 -0.000004 30 H 0.000000 0.000000 0.000000 0.000001 -0.000001 -0.000002 31 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000002 32 H 0.000000 0.000000 0.000000 0.000001 0.000073 0.000008 33 O 0.000000 0.000000 -0.000001 -0.000064 -0.004975 -0.001272 34 H 0.000000 0.000002 0.000345 -0.007560 -0.041387 0.004139 35 H 0.000000 0.000000 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-0.004827 -0.000368 -0.000001 6 C 0.000000 -0.000001 0.001387 0.005598 -0.000004 -0.000002 7 C 0.000000 -0.000001 0.000544 0.000011 0.000003 0.000000 8 C 0.000000 0.000000 0.000135 -0.000001 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000003 0.000004 0.000000 0.000000 11 H 0.000000 0.000000 -0.000007 0.001501 0.000246 -0.000002 12 C 0.000000 0.000001 -0.000330 -0.028121 0.006529 -0.000025 13 N 0.000000 -0.000131 -0.005046 0.254729 -0.128733 0.001512 14 C -0.000001 0.003005 -0.037696 -0.034358 0.000921 0.003854 15 C -0.000143 -0.032133 0.358493 -0.002212 -0.000739 -0.000503 16 C 0.003349 0.362484 -0.032154 0.000010 0.000060 -0.000234 17 C -0.032903 -0.043722 0.003285 0.000019 0.000005 0.000009 18 C -0.002696 0.004920 0.000370 0.000041 -0.000170 0.000125 19 C 0.000225 0.000611 0.005330 0.000128 -0.000835 0.001001 20 H -0.000005 0.000018 -0.000148 0.000326 -0.000057 0.000145 21 H 0.004723 -0.000165 0.000017 0.000000 0.000000 0.000001 22 C 0.376061 -0.006578 -0.000150 0.000000 0.000000 0.000000 23 H -0.026669 0.000598 0.000001 0.000000 0.000000 0.000000 24 H -0.025079 0.003406 -0.000004 0.000000 0.000000 0.000000 25 H 0.530960 0.000033 0.000002 0.000000 0.000000 0.000000 26 H 0.000033 0.550636 -0.004330 -0.000004 -0.000002 -0.000001 27 H 0.000002 -0.004330 0.533717 0.002230 -0.000839 0.000044 28 C 0.000000 -0.000004 0.002230 4.339649 0.371844 -0.023184 29 C 0.000000 -0.000002 -0.000839 0.371844 5.305150 0.358499 30 H 0.000000 -0.000001 0.000044 -0.023184 0.358499 0.518603 31 H 0.000000 0.000000 0.000012 -0.025045 0.365530 -0.020948 32 H 0.000000 0.000007 0.000892 -0.021452 0.365483 -0.025333 33 O 0.000000 0.000000 -0.000144 0.582962 -0.081252 0.002286 34 H 0.000000 0.000000 0.000038 0.004683 -0.000098 -0.000013 35 H 0.000000 0.000000 -0.000010 -0.003616 0.000683 -0.000048 36 O 0.000000 -0.000005 0.000023 -0.000026 0.000000 0.000000 37 H 0.000000 0.000002 -0.000001 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.001222 2 O 0.000000 0.000000 0.000000 0.000002 0.000000 -0.015336 3 C 0.000000 0.000000 -0.000001 0.000345 -0.000105 -0.077264 4 C 0.000000 0.000001 -0.000064 -0.007560 0.003036 0.298050 5 C 0.000001 0.000073 -0.004975 -0.041387 -0.032782 -0.070676 6 C 0.000002 0.000008 -0.001272 0.004139 -0.004140 0.004138 7 C 0.000000 -0.000001 0.000205 -0.000118 0.000127 -0.000192 8 C 0.000000 0.000000 0.000001 -0.000036 -0.000007 0.005203 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000043 10 H 0.000000 0.000000 -0.000004 0.000002 -0.000002 0.000002 11 H -0.000001 -0.000024 0.010357 0.000022 0.002687 -0.000047 12 C -0.000109 -0.000162 0.001690 0.381878 0.374959 -0.004822 13 N 0.004423 0.000028 -0.105740 -0.042177 -0.038011 -0.000754 14 C 0.000553 -0.000410 0.001571 -0.002751 0.004977 0.000401 15 C 0.000157 0.001821 -0.000014 0.000079 -0.000159 -0.000676 16 C 0.000004 0.000084 -0.000002 0.000031 0.000004 -0.000283 17 C -0.000001 0.000001 0.000000 -0.000004 0.000000 0.000179 18 C -0.000002 -0.000004 0.000001 -0.000207 -0.000001 -0.000307 19 C 0.000039 -0.000013 -0.000076 0.002442 0.000034 0.001094 20 H -0.000002 0.000000 -0.000015 0.000375 -0.000075 0.000030 21 H 0.000000 0.000000 0.000000 0.000004 0.000000 -0.000003 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000007 0.000000 0.000000 0.000000 -0.000005 27 H 0.000012 0.000892 -0.000144 0.000038 -0.000010 0.000023 28 C -0.025045 -0.021452 0.582962 0.004683 -0.003616 -0.000026 29 C 0.365530 0.365483 -0.081252 -0.000098 0.000683 0.000000 30 H -0.020948 -0.025333 0.002286 -0.000013 -0.000048 0.000000 31 H 0.492462 -0.019378 0.003257 0.000004 -0.000017 0.000000 32 H -0.019378 0.508144 0.000358 -0.000003 -0.000011 0.000000 33 O 0.003257 0.000358 8.102002 0.000597 0.012204 0.000000 34 H 0.000004 -0.000003 0.000597 0.523371 -0.022044 0.004907 35 H -0.000017 -0.000011 0.012204 -0.022044 0.489299 0.000178 36 O 0.000000 0.000000 0.000000 0.004907 0.000178 8.286394 37 H 0.000000 0.000000 0.000000 -0.000167 0.000001 0.246443 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000031 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000007 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.001204 37 38 39 40 1 C -0.001962 0.384346 0.378965 0.374421 2 O 0.030712 -0.031478 -0.037787 -0.040648 3 C -0.017705 0.004785 -0.003665 0.000987 4 C -0.032672 -0.000057 -0.000006 0.003374 5 C 0.007270 0.000006 0.000043 -0.000417 6 C -0.000082 0.000000 0.000000 -0.000015 7 C -0.000108 0.000005 -0.000457 0.000039 8 C 0.001183 -0.000064 0.004497 0.000551 9 H -0.000022 -0.000090 0.000715 0.000239 10 H 0.000000 0.000000 0.000009 -0.000001 11 H 0.000004 0.000000 0.000000 0.000000 12 C -0.000160 0.000000 0.000000 0.000006 13 N 0.000006 0.000000 0.000000 0.000000 14 C 0.000019 0.000000 0.000000 0.000000 15 C 0.000089 0.000000 0.000000 0.000000 16 C 0.000199 0.000000 0.000000 0.000000 17 C 0.000060 0.000000 0.000000 0.000000 18 C 0.000051 0.000000 0.000000 0.000000 19 C -0.000047 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000001 0.000000 0.000000 0.000000 22 C -0.000001 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 26 H 0.000002 0.000000 0.000000 0.000000 27 H -0.000001 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 33 O 0.000000 0.000000 0.000000 0.000000 34 H -0.000167 0.000000 0.000000 0.000000 35 H 0.000001 0.000000 0.000000 0.000000 36 O 0.246443 -0.000031 -0.000007 0.001204 37 H 0.323557 -0.000151 0.000340 -0.001061 38 H -0.000151 0.520182 -0.028795 -0.029622 39 H 0.000340 -0.028795 0.560924 -0.040662 40 H -0.001061 -0.029622 -0.040662 0.567085 Mulliken charges: 1 1 C -0.234397 2 O -0.571183 3 C 0.274529 4 C 0.283037 5 C 0.063716 6 C -0.208100 7 C -0.180653 8 C -0.192905 9 H 0.166211 10 H 0.164607 11 H 0.196818 12 C -0.242479 13 N -0.520975 14 C 0.195398 15 C -0.146438 16 C -0.212760 17 C 0.124531 18 C -0.213862 19 C -0.144631 20 H 0.169927 21 H 0.158820 22 C -0.547013 23 H 0.185092 24 H 0.175500 25 H 0.172142 26 H 0.161339 27 H 0.173814 28 C 0.579466 29 C -0.561848 30 H 0.184214 31 H 0.199057 32 H 0.189892 33 O -0.523934 34 H 0.193645 35 H 0.212839 36 O -0.678995 37 H 0.444205 38 H 0.180966 39 H 0.165886 40 H 0.164518 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.276974 2 O -0.571183 3 C 0.274529 4 C 0.283037 5 C 0.063716 6 C -0.011281 7 C -0.016045 8 C -0.026694 12 C 0.164006 13 N -0.520975 14 C 0.195398 15 C 0.027376 16 C -0.051420 17 C 0.124531 18 C -0.055042 19 C 0.025296 22 C -0.014279 28 C 0.579466 29 C 0.011315 33 O -0.523934 36 O -0.234790 Electronic spatial extent (au): = 6089.6348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8949 Y= 4.3322 Z= -0.2949 Tot= 4.4334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.0879 YY= -128.2756 ZZ= -118.1405 XY= 0.6713 XZ= 0.0970 YZ= 3.0935 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.4135 YY= -10.7743 ZZ= -0.6392 XY= 0.6713 XZ= 0.0970 YZ= 3.0935 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -59.1086 YYY= 89.8725 ZZZ= 4.5337 XYY= -13.5197 XXY= 28.0133 XXZ= 5.3035 XZZ= 0.0855 YZZ= -1.5491 YYZ= 0.5860 XYZ= -9.1235 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4038.2027 YYYY= -3226.7050 ZZZZ= -725.3862 XXXY= -177.5331 XXXZ= 26.1513 YYYX= 27.3369 YYYZ= 36.7349 ZZZX= 13.7938 ZZZY= -3.6077 XXYY= -1110.4935 XXZZ= -802.1519 YYZZ= -600.0622 XXYZ= 66.6191 YYXZ= -26.9937 ZZXY= -4.0201 N-N= 1.702687844579D+03 E-N=-5.590925189222D+03 KE= 9.313757090239D+02 1\1\GINC-COMPUTE-0-2\FOpt\RM062X\6-31G(d)\C17H19N1O3\ZDANOVSKAIA\29-Ap r-2018\0\\#N M062X/6-31G(d) OPT FREQ Geom=Connectivity\\N-​[(2-​hy droxy-​3-​methoxyphenyl)​methyl]​-​N-​(4-​methylphenyl)â €‹-acetamide\\0,1\C,0.0001074761,-0.0075510285,-0.0005892736\O,-0.0011 035299,-0.0007770351,1.4222025814\C,1.272368998,-0.0004183674,1.961482 011\C,1.7304875294,-1.2180153263,2.476276896\C,2.9965474359,-1.2995844 446,3.0586035252\C,3.7846049488,-0.1469264991,3.1121793204\C,3.3250878 974,1.0644923726,2.6027985137\C,2.0589965178,1.1394274686,2.0235795201 \H,1.6673928117,2.0725985729,1.6290353229\H,3.9477735597,1.9509729341, 2.6603183837\H,4.7611506193,-0.2152824342,3.583858392\C,3.4528493407,- 2.5894483117,3.6973767657\N,3.1857306116,-2.5960759454,5.1423731722\C, 1.811445756,-2.6574948701,5.529999386\C,1.0891558868,-1.4861099613,5.7 602653195\C,-0.262287909,-1.5542551356,6.0783717401\C,-0.9206109447,-2 .7839735164,6.1643941918\C,-0.1873648156,-3.9469615228,5.9203939722\C, 1.1662913543,-3.8889347485,5.6059315321\H,1.7340503139,-4.7946495728,5 .4120721545\H,-0.6841642313,-4.9122461746,5.9770618611\C,-2.3810528022 ,-2.8500388681,6.5331752184\H,-2.5147015228,-2.7786704107,7.6183417923 \H,-2.9418228171,-2.0279148299,6.0793323014\H,-2.8305938485,-3.7913719 871,6.2062792324\H,-0.8193336782,-0.6366392534,6.2514403357\H,1.592441 8342,-0.527040059,5.6651996286\C,4.1725162335,-2.1361830257,5.98534637 91\C,3.8258426003,-2.0817704562,7.460590118\H,3.2162578897,-2.93335132 07,7.7707781165\H,4.7617473488,-2.0581885899,8.0183091038\H,3.26058291 8,-1.1712472098,7.6817371996\O,5.2762117867,-1.8174522198,5.5737727265 \H,2.9295009862,-3.4405024727,3.2553188876\H,4.5287455997,-2.719707886 8,3.5760171142\O,0.9321661302,-2.3154579263,2.4190118537\H,0.059937327 6,-2.0024287522,2.1234433072\H,-1.0439236437,-0.0336720002,-0.31645795 36\H,0.4789739455,0.8956238479,-0.3940260829\H,0.5287623832,-0.8881517 506,-0.3853705468\\Version=EM64L-G09RevD.01\State=1-A\HF=-939.283105\R MSD=7.678e-09\RMSF=9.097e-06\Dipole=-1.6780052,0.0989779,-0.4657276\Qu adrupole=-8.4289836,2.3600253,6.0689583,1.6198834,-0.7285198,-3.723401 4\PG=C01 [X(C17H19N1O3)]\\@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 1 hours 47 minutes 42.6 seconds. File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 29 17:54:31 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=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: "/scratch/webmo-13362/263712/Gau-14397.chk" ---------------------------------------------------------------------- N-​[(2-​hydroxy-​3-​methoxyphenyl)​methyl]​-​N-​(4-​ methylphenyl)​-acetamide ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0001074761,-0.0075510285,-0.0005892736 O,0,-0.0011035299,-0.0007770351,1.4222025814 C,0,1.272368998,-0.0004183674,1.961482011 C,0,1.7304875294,-1.2180153263,2.476276896 C,0,2.9965474359,-1.2995844446,3.0586035252 C,0,3.7846049488,-0.1469264991,3.1121793204 C,0,3.3250878974,1.0644923726,2.6027985137 C,0,2.0589965178,1.1394274686,2.0235795201 H,0,1.6673928117,2.0725985729,1.6290353229 H,0,3.9477735597,1.9509729341,2.6603183837 H,0,4.7611506193,-0.2152824342,3.583858392 C,0,3.4528493407,-2.5894483117,3.6973767657 N,0,3.1857306116,-2.5960759454,5.1423731722 C,0,1.811445756,-2.6574948701,5.529999386 C,0,1.0891558868,-1.4861099613,5.7602653195 C,0,-0.262287909,-1.5542551356,6.0783717401 C,0,-0.9206109447,-2.7839735164,6.1643941918 C,0,-0.1873648156,-3.9469615228,5.9203939722 C,0,1.1662913543,-3.8889347485,5.6059315321 H,0,1.7340503139,-4.7946495728,5.4120721545 H,0,-0.6841642313,-4.9122461746,5.9770618611 C,0,-2.3810528022,-2.8500388681,6.5331752184 H,0,-2.5147015228,-2.7786704107,7.6183417923 H,0,-2.9418228171,-2.0279148299,6.0793323014 H,0,-2.8305938485,-3.7913719871,6.2062792324 H,0,-0.8193336782,-0.6366392534,6.2514403357 H,0,1.5924418342,-0.527040059,5.6651996286 C,0,4.1725162335,-2.1361830257,5.9853463791 C,0,3.8258426003,-2.0817704562,7.460590118 H,0,3.2162578897,-2.9333513207,7.7707781165 H,0,4.7617473488,-2.0581885899,8.0183091038 H,0,3.260582918,-1.1712472098,7.6817371996 O,0,5.2762117867,-1.8174522198,5.5737727265 H,0,2.9295009862,-3.4405024727,3.2553188876 H,0,4.5287455997,-2.7197078868,3.5760171142 O,0,0.9321661302,-2.3154579263,2.4190118537 H,0,0.0599373276,-2.0024287522,2.1234433072 H,0,-1.0439236437,-0.0336720002,-0.3164579536 H,0,0.4789739455,0.8956238479,-0.3940260829 H,0,0.5287623832,-0.8881517506,-0.3853705468 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4228 calculate D2E/DX2 analytically ! ! R2 R(1,38) 1.0911 calculate D2E/DX2 analytically ! ! R3 R(1,39) 1.0954 calculate D2E/DX2 analytically ! ! R4 R(1,40) 1.0968 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.383 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3991 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3863 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3959 calculate D2E/DX2 analytically ! ! R9 R(4,36) 1.3583 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3973 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.51 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3922 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0866 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3943 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0848 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0862 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.4695 calculate D2E/DX2 analytically ! ! R18 R(12,34) 1.0925 calculate D2E/DX2 analytically ! ! R19 R(12,35) 1.0905 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.4292 calculate D2E/DX2 analytically ! ! R21 R(13,28) 1.3769 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.3953 calculate D2E/DX2 analytically ! ! R23 R(14,19) 1.3923 calculate D2E/DX2 analytically ! ! R24 R(15,16) 1.39 calculate D2E/DX2 analytically ! ! R25 R(15,27) 1.0873 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.3975 calculate D2E/DX2 analytically ! ! R27 R(16,26) 1.0873 calculate D2E/DX2 analytically ! ! R28 R(17,18) 1.3963 calculate D2E/DX2 analytically ! ! R29 R(17,22) 1.5077 calculate D2E/DX2 analytically ! ! R30 R(18,19) 1.3909 calculate D2E/DX2 analytically ! ! R31 R(18,21) 1.0871 calculate D2E/DX2 analytically ! ! R32 R(19,20) 1.0864 calculate D2E/DX2 analytically ! ! R33 R(22,23) 1.0957 calculate D2E/DX2 analytically ! ! R34 R(22,24) 1.0938 calculate D2E/DX2 analytically ! ! R35 R(22,25) 1.0932 calculate D2E/DX2 analytically ! ! R36 R(28,29) 1.5164 calculate D2E/DX2 analytically ! ! R37 R(28,33) 1.2203 calculate D2E/DX2 analytically ! ! R38 R(29,30) 1.0922 calculate D2E/DX2 analytically ! ! R39 R(29,31) 1.0897 calculate D2E/DX2 analytically ! ! R40 R(29,32) 1.0943 calculate D2E/DX2 analytically ! ! R41 R(36,37) 0.9727 calculate D2E/DX2 analytically ! ! A1 A(2,1,38) 106.7859 calculate D2E/DX2 analytically ! ! A2 A(2,1,39) 110.8317 calculate D2E/DX2 analytically ! ! A3 A(2,1,40) 110.7964 calculate D2E/DX2 analytically ! ! A4 A(38,1,39) 109.5165 calculate D2E/DX2 analytically ! ! A5 A(38,1,40) 109.9028 calculate D2E/DX2 analytically ! ! A6 A(39,1,40) 108.9825 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.9023 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 116.4091 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 122.696 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 120.8822 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.0875 calculate D2E/DX2 analytically ! ! A12 A(3,4,36) 119.682 calculate D2E/DX2 analytically ! ! A13 A(5,4,36) 120.2269 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 118.6392 calculate D2E/DX2 analytically ! ! A15 A(4,5,12) 120.0307 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.1989 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 121.1725 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 118.1372 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 120.6763 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 119.8994 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 120.1453 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.9545 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.3183 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 119.0474 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.6305 calculate D2E/DX2 analytically ! ! A26 A(5,12,13) 111.4019 calculate D2E/DX2 analytically ! ! A27 A(5,12,34) 110.4569 calculate D2E/DX2 analytically ! ! A28 A(5,12,35) 110.6769 calculate D2E/DX2 analytically ! ! A29 A(13,12,34) 107.8958 calculate D2E/DX2 analytically ! ! A30 A(13,12,35) 106.7519 calculate D2E/DX2 analytically ! ! A31 A(34,12,35) 109.5437 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 116.2108 calculate D2E/DX2 analytically ! ! A33 A(12,13,28) 118.0498 calculate D2E/DX2 analytically ! ! A34 A(14,13,28) 122.509 calculate D2E/DX2 analytically ! ! A35 A(13,14,15) 120.427 calculate D2E/DX2 analytically ! ! A36 A(13,14,19) 119.8921 calculate D2E/DX2 analytically ! ! A37 A(15,14,19) 119.5818 calculate D2E/DX2 analytically ! ! A38 A(14,15,16) 119.9928 calculate D2E/DX2 analytically ! ! A39 A(14,15,27) 119.1099 calculate D2E/DX2 analytically ! ! A40 A(16,15,27) 120.8831 calculate D2E/DX2 analytically ! ! A41 A(15,16,17) 121.0118 calculate D2E/DX2 analytically ! ! A42 A(15,16,26) 119.5468 calculate D2E/DX2 analytically ! ! A43 A(17,16,26) 119.4373 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 118.3443 calculate D2E/DX2 analytically ! ! A45 A(16,17,22) 120.6579 calculate D2E/DX2 analytically ! ! A46 A(18,17,22) 120.9908 calculate D2E/DX2 analytically ! ! A47 A(17,18,19) 121.0522 calculate D2E/DX2 analytically ! ! A48 A(17,18,21) 119.3715 calculate D2E/DX2 analytically ! ! A49 A(19,18,21) 119.5762 calculate D2E/DX2 analytically ! ! A50 A(14,19,18) 120.0131 calculate D2E/DX2 analytically ! ! A51 A(14,19,20) 119.0441 calculate D2E/DX2 analytically ! ! A52 A(18,19,20) 120.9422 calculate D2E/DX2 analytically ! ! A53 A(17,22,23) 110.9492 calculate D2E/DX2 analytically ! ! A54 A(17,22,24) 111.2347 calculate D2E/DX2 analytically ! ! A55 A(17,22,25) 111.2792 calculate D2E/DX2 analytically ! ! A56 A(23,22,24) 107.4248 calculate D2E/DX2 analytically ! ! A57 A(23,22,25) 107.5829 calculate D2E/DX2 analytically ! ! A58 A(24,22,25) 108.1994 calculate D2E/DX2 analytically ! ! A59 A(13,28,29) 116.3434 calculate D2E/DX2 analytically ! ! A60 A(13,28,33) 121.9342 calculate D2E/DX2 analytically ! ! A61 A(29,28,33) 121.703 calculate D2E/DX2 analytically ! ! A62 A(28,29,30) 112.0797 calculate D2E/DX2 analytically ! ! A63 A(28,29,31) 107.5978 calculate D2E/DX2 analytically ! ! A64 A(28,29,32) 110.1546 calculate D2E/DX2 analytically ! ! A65 A(30,29,31) 110.5391 calculate D2E/DX2 analytically ! ! A66 A(30,29,32) 107.6407 calculate D2E/DX2 analytically ! ! A67 A(31,29,32) 108.796 calculate D2E/DX2 analytically ! ! A68 A(4,36,37) 106.25 calculate D2E/DX2 analytically ! ! D1 D(38,1,2,3) 178.5503 calculate D2E/DX2 analytically ! ! D2 D(39,1,2,3) -62.2319 calculate D2E/DX2 analytically ! ! D3 D(40,1,2,3) 58.8857 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -103.3454 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 77.9381 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -178.9555 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,36) 0.3583 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -0.2141 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,36) 179.0998 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 178.9333 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) -0.3672 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.2728 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) -179.0277 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.0367 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,12) 175.8498 calculate D2E/DX2 analytically ! ! D16 D(36,4,5,6) -179.3468 calculate D2E/DX2 analytically ! ! D17 D(36,4,5,12) -3.4602 calculate D2E/DX2 analytically ! ! D18 D(3,4,36,37) -8.8847 calculate D2E/DX2 analytically ! ! D19 D(5,4,36,37) 170.4282 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,7) 0.2277 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,11) 178.8761 calculate D2E/DX2 analytically ! ! D22 D(12,5,6,7) -175.6088 calculate D2E/DX2 analytically ! ! D23 D(12,5,6,11) 3.0396 calculate D2E/DX2 analytically ! ! D24 D(4,5,12,13) -94.4812 calculate D2E/DX2 analytically ! ! D25 D(4,5,12,34) 25.4172 calculate D2E/DX2 analytically ! ! D26 D(4,5,12,35) 146.9112 calculate D2E/DX2 analytically ! ! D27 D(6,5,12,13) 81.298 calculate D2E/DX2 analytically ! ! D28 D(6,5,12,34) -158.8036 calculate D2E/DX2 analytically ! ! D29 D(6,5,12,35) -37.3096 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,8) -0.17 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,10) 179.5087 calculate D2E/DX2 analytically ! ! D32 D(11,6,7,8) -178.7842 calculate D2E/DX2 analytically ! ! D33 D(11,6,7,10) 0.8946 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,3) -0.0818 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,9) 179.2001 calculate D2E/DX2 analytically ! ! D36 D(10,7,8,3) -179.7612 calculate D2E/DX2 analytically ! ! D37 D(10,7,8,9) -0.4793 calculate D2E/DX2 analytically ! ! D38 D(5,12,13,14) 68.9297 calculate D2E/DX2 analytically ! ! D39 D(5,12,13,28) -91.301 calculate D2E/DX2 analytically ! ! D40 D(34,12,13,14) -52.472 calculate D2E/DX2 analytically ! ! D41 D(34,12,13,28) 147.2974 calculate D2E/DX2 analytically ! ! D42 D(35,12,13,14) -170.1376 calculate D2E/DX2 analytically ! ! D43 D(35,12,13,28) 29.6317 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,15) -92.1415 calculate D2E/DX2 analytically ! ! D45 D(12,13,14,19) 84.2249 calculate D2E/DX2 analytically ! ! D46 D(28,13,14,15) 67.1282 calculate D2E/DX2 analytically ! ! D47 D(28,13,14,19) -116.5054 calculate D2E/DX2 analytically ! ! D48 D(12,13,28,29) 176.4424 calculate D2E/DX2 analytically ! ! D49 D(12,13,28,33) -5.1346 calculate D2E/DX2 analytically ! ! D50 D(14,13,28,29) 17.5327 calculate D2E/DX2 analytically ! ! D51 D(14,13,28,33) -164.0443 calculate D2E/DX2 analytically ! ! D52 D(13,14,15,16) 177.1188 calculate D2E/DX2 analytically ! ! D53 D(13,14,15,27) -1.5226 calculate D2E/DX2 analytically ! ! D54 D(19,14,15,16) 0.7412 calculate D2E/DX2 analytically ! ! D55 D(19,14,15,27) -177.9002 calculate D2E/DX2 analytically ! ! D56 D(13,14,19,18) -176.9194 calculate D2E/DX2 analytically ! ! D57 D(13,14,19,20) 2.797 calculate D2E/DX2 analytically ! ! D58 D(15,14,19,18) -0.5221 calculate D2E/DX2 analytically ! ! D59 D(15,14,19,20) 179.1942 calculate D2E/DX2 analytically ! ! D60 D(14,15,16,17) -0.4298 calculate D2E/DX2 analytically ! ! D61 D(14,15,16,26) -179.6924 calculate D2E/DX2 analytically ! ! D62 D(27,15,16,17) 178.1871 calculate D2E/DX2 analytically ! ! D63 D(27,15,16,26) -1.0754 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,18) -0.1029 calculate D2E/DX2 analytically ! ! D65 D(15,16,17,22) 178.9452 calculate D2E/DX2 analytically ! ! D66 D(26,16,17,18) 179.1604 calculate D2E/DX2 analytically ! ! D67 D(26,16,17,22) -1.7914 calculate D2E/DX2 analytically ! ! D68 D(16,17,18,19) 0.3254 calculate D2E/DX2 analytically ! ! D69 D(16,17,18,21) -179.6438 calculate D2E/DX2 analytically ! ! D70 D(22,17,18,19) -178.7194 calculate D2E/DX2 analytically ! ! D71 D(22,17,18,21) 1.3113 calculate D2E/DX2 analytically ! ! D72 D(16,17,22,23) -81.3225 calculate D2E/DX2 analytically ! ! D73 D(16,17,22,24) 38.2004 calculate D2E/DX2 analytically ! ! D74 D(16,17,22,25) 158.9259 calculate D2E/DX2 analytically ! ! D75 D(18,17,22,23) 97.7003 calculate D2E/DX2 analytically ! ! D76 D(18,17,22,24) -142.7768 calculate D2E/DX2 analytically ! ! D77 D(18,17,22,25) -22.0513 calculate D2E/DX2 analytically ! ! D78 D(17,18,19,14) -0.0138 calculate D2E/DX2 analytically ! ! D79 D(17,18,19,20) -179.7247 calculate D2E/DX2 analytically ! ! D80 D(21,18,19,14) 179.9554 calculate D2E/DX2 analytically ! ! D81 D(21,18,19,20) 0.2444 calculate D2E/DX2 analytically ! ! D82 D(13,28,29,30) 38.1187 calculate D2E/DX2 analytically ! ! D83 D(13,28,29,31) 159.8451 calculate D2E/DX2 analytically ! ! D84 D(13,28,29,32) -81.6993 calculate D2E/DX2 analytically ! ! D85 D(33,28,29,30) -140.3082 calculate D2E/DX2 analytically ! ! D86 D(33,28,29,31) -18.5819 calculate D2E/DX2 analytically ! ! D87 D(33,28,29,32) 99.8738 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000107 -0.007551 -0.000589 2 8 0 -0.001104 -0.000777 1.422203 3 6 0 1.272369 -0.000418 1.961482 4 6 0 1.730488 -1.218015 2.476277 5 6 0 2.996547 -1.299584 3.058604 6 6 0 3.784605 -0.146926 3.112179 7 6 0 3.325088 1.064492 2.602799 8 6 0 2.058997 1.139427 2.023580 9 1 0 1.667393 2.072599 1.629035 10 1 0 3.947774 1.950973 2.660318 11 1 0 4.761151 -0.215282 3.583858 12 6 0 3.452849 -2.589448 3.697377 13 7 0 3.185731 -2.596076 5.142373 14 6 0 1.811446 -2.657495 5.529999 15 6 0 1.089156 -1.486110 5.760265 16 6 0 -0.262288 -1.554255 6.078372 17 6 0 -0.920611 -2.783974 6.164394 18 6 0 -0.187365 -3.946962 5.920394 19 6 0 1.166291 -3.888935 5.605932 20 1 0 1.734050 -4.794650 5.412072 21 1 0 -0.684164 -4.912246 5.977062 22 6 0 -2.381053 -2.850039 6.533175 23 1 0 -2.514702 -2.778670 7.618342 24 1 0 -2.941823 -2.027915 6.079332 25 1 0 -2.830594 -3.791372 6.206279 26 1 0 -0.819334 -0.636639 6.251440 27 1 0 1.592442 -0.527040 5.665200 28 6 0 4.172516 -2.136183 5.985346 29 6 0 3.825843 -2.081770 7.460590 30 1 0 3.216258 -2.933351 7.770778 31 1 0 4.761747 -2.058189 8.018309 32 1 0 3.260583 -1.171247 7.681737 33 8 0 5.276212 -1.817452 5.573773 34 1 0 2.929501 -3.440502 3.255319 35 1 0 4.528746 -2.719708 3.576017 36 8 0 0.932166 -2.315458 2.419012 37 1 0 0.059937 -2.002429 2.123443 38 1 0 -1.043924 -0.033672 -0.316458 39 1 0 0.478974 0.895624 -0.394026 40 1 0 0.528762 -0.888152 -0.385371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422808 0.000000 3 C 2.338466 1.382951 0.000000 4 C 3.254889 2.364561 1.399081 0.000000 5 C 4.472881 3.653850 2.421632 1.395946 0.000000 6 C 4.902160 4.148370 2.767110 2.402291 1.397328 7 C 4.356880 3.686754 2.399787 2.787221 2.429929 8 C 3.106742 2.430171 1.386322 2.422889 2.810526 9 H 3.124506 2.669372 2.136344 3.398520 3.896400 10 H 5.147845 4.575575 3.384389 3.872043 3.410218 11 H 5.963133 5.234294 3.853553 3.378924 2.136686 12 C 5.680015 4.879285 3.804064 2.517627 1.509964 13 N 6.580176 5.543569 4.529510 3.335394 2.461458 14 C 6.394573 5.217037 4.481626 3.376963 3.058788 15 C 6.046454 4.713138 4.083087 3.356749 3.312387 16 C 6.278130 4.915427 4.660296 4.130290 4.450153 17 C 6.823728 5.574949 5.497437 4.804452 5.214736 18 C 7.114221 5.986718 5.777457 4.794502 5.033463 19 C 6.917962 5.829594 5.330462 4.152935 4.067364 20 H 7.431001 6.473873 5.924894 4.627226 4.398658 21 H 7.762511 6.733190 6.639198 5.633239 5.925906 22 C 7.512639 6.317000 6.509086 6.002224 6.587499 23 H 8.488314 7.240650 7.352595 6.848219 7.304298 24 H 7.049984 5.869069 6.231119 5.955538 6.702202 25 H 7.800986 6.727705 7.015977 6.429506 7.076188 26 H 6.336806 4.939166 4.814950 4.592542 5.019427 27 H 5.908178 4.562824 3.754637 3.265843 3.059850 28 C 7.600756 6.542273 5.400355 4.372654 3.263223 29 C 8.637583 7.445682 6.410339 5.475396 4.547200 30 H 8.904947 7.697780 6.791813 5.760350 4.992200 31 H 9.548877 8.392039 7.286655 6.372484 5.318843 32 H 8.426330 7.154745 6.168075 5.425882 4.632445 33 O 7.885844 6.955997 5.690432 4.746153 3.433822 34 H 5.564840 4.876522 4.031660 2.642724 2.150982 35 H 6.376243 5.705351 4.539300 3.360767 2.152231 36 O 3.471259 2.687446 2.384215 1.358299 2.388042 37 H 2.914555 2.121809 2.346118 1.878972 3.161043 38 H 1.091080 2.027683 3.248896 4.110887 5.414700 39 H 1.095368 2.081513 2.642118 3.777882 4.803932 40 H 1.096809 2.082189 2.617009 3.121214 4.256783 6 7 8 9 10 6 C 0.000000 7 C 1.392178 0.000000 8 C 2.411945 1.394309 0.000000 9 H 3.407139 2.170817 1.086198 0.000000 10 H 2.152205 1.084847 2.152097 2.505688 0.000000 11 H 1.086644 2.159300 3.401668 4.315909 2.491419 12 C 2.533462 3.816505 4.318442 5.403755 4.683574 13 N 3.237077 4.457423 4.995036 6.037004 5.236121 14 C 4.005267 4.971198 5.174252 6.132867 5.834119 15 C 4.008892 4.634065 4.668711 5.483231 5.440120 16 C 5.211162 5.639744 5.393109 6.055933 6.457115 17 C 6.197507 6.746971 6.435642 7.131167 7.641952 18 C 6.172753 6.961209 6.789894 7.621744 7.906522 19 C 5.203556 6.181881 6.238156 7.183779 7.107588 20 H 5.576344 6.689766 6.841107 7.840594 7.614207 21 H 7.133423 7.948658 7.731604 8.557056 8.919608 22 C 7.551514 7.958106 7.481065 8.041944 8.837578 23 H 8.180027 8.603994 8.220193 8.769066 9.418870 24 H 7.588606 7.805347 7.175610 7.606854 8.659546 25 H 8.161880 8.628842 8.106532 8.693054 9.565282 26 H 5.593839 5.777773 5.414241 5.906810 6.505168 27 H 3.386440 3.861779 4.031896 4.801496 4.551642 28 C 3.516064 4.733296 5.558074 6.554917 5.273629 29 C 4.759622 5.809291 6.561932 7.478283 6.270606 30 H 5.457996 6.534724 7.138422 8.073384 7.106936 31 H 5.355169 6.414272 7.312072 8.213480 6.741216 32 H 4.712185 5.549623 6.228786 7.049538 5.952742 33 O 3.327911 4.575935 5.630052 6.611885 4.945098 34 H 3.405780 4.569163 4.821900 5.884896 5.518959 35 H 2.718105 4.088535 4.837628 5.911369 4.794924 36 O 3.649578 4.145349 3.655454 4.518812 5.230158 37 H 4.277106 4.505219 3.725248 4.408424 5.570717 38 H 5.923096 5.368080 4.059563 3.946208 6.141421 39 H 4.930272 4.136404 2.898401 2.624955 4.740818 40 H 4.835575 4.534469 3.500819 3.757706 5.387624 11 12 13 14 15 11 H 0.000000 12 C 2.713154 0.000000 13 N 3.252552 1.469493 0.000000 14 C 4.295652 2.461167 1.429225 0.000000 15 C 4.453683 3.325645 2.451416 1.395302 0.000000 16 C 5.766314 4.532439 3.721601 2.412099 1.390049 17 C 6.748315 5.025054 4.235785 2.807595 2.426300 18 C 6.623642 4.476137 3.715909 2.410472 2.776857 19 C 5.523361 3.249553 2.442234 1.392277 2.409011 20 H 5.785871 3.279842 2.648365 2.141805 3.388740 21 H 7.578941 5.263766 4.586658 3.392910 3.863945 22 C 8.164036 6.491847 5.743510 4.315145 3.807892 23 H 8.705518 7.142929 6.217611 4.805352 4.255696 24 H 8.297519 6.846960 6.224758 4.826148 4.079724 25 H 8.792047 6.871744 6.225495 4.826133 4.569201 26 H 6.199624 5.346798 4.594558 3.394898 2.145970 27 H 3.803931 3.403964 2.663236 2.145945 1.087267 28 C 3.131053 2.440937 1.376899 2.460439 3.159172 29 C 4.403138 3.815578 2.459346 2.848936 3.276487 30 H 5.225408 4.094734 2.650132 2.659076 3.265154 31 H 4.802151 4.545977 3.323275 3.905782 4.349019 32 H 4.467458 4.233602 2.912749 2.989800 2.916554 33 O 2.606146 2.727910 2.272107 3.565416 4.204284 34 H 3.723563 1.092521 2.083191 2.652795 3.671686 35 H 2.515198 1.090527 2.066989 3.347482 4.257168 36 O 4.519815 2.839565 3.545983 3.250902 3.446221 37 H 5.237185 3.785989 4.385993 3.886067 3.814754 38 H 6.996023 6.547047 7.365781 7.015600 6.601982 39 H 5.949346 6.142413 7.083094 7.035212 6.627238 40 H 5.841288 5.302218 6.366509 6.306144 6.200035 16 17 18 19 20 16 C 0.000000 17 C 1.397496 0.000000 18 C 2.399086 1.396326 0.000000 19 C 2.777547 2.426516 1.390913 0.000000 20 H 3.863868 3.414093 2.160741 1.086394 0.000000 21 H 3.385904 2.149545 1.087104 2.146879 2.486122 22 C 2.524889 1.507732 2.528044 3.810871 4.687479 23 H 2.990663 2.157572 3.108766 4.339607 5.194583 24 H 2.721077 2.159666 3.360809 4.534766 5.473924 25 H 3.408408 2.159778 2.663193 4.042898 4.740602 26 H 1.087323 2.151483 3.386327 3.864818 4.951097 27 H 2.160070 3.414437 3.863767 3.389315 4.277455 28 C 4.473788 5.137279 4.721409 3.500497 3.652698 29 C 4.347598 4.970114 4.685827 3.711982 3.991458 30 H 4.106876 4.440323 4.004494 3.130825 3.350353 31 H 5.409088 6.021043 5.697580 4.700904 4.842276 32 H 3.889485 4.731342 4.763955 4.010094 4.539904 33 O 5.567663 6.299493 5.874149 4.602556 4.629985 34 H 4.659943 4.870022 4.132067 2.972437 2.813255 35 H 5.529382 6.033184 5.407768 4.098017 3.935328 36 O 3.923909 4.204780 4.021794 3.561896 3.968352 37 H 3.993263 4.231025 4.273079 4.112256 4.627551 38 H 6.619439 7.041364 7.412547 7.404242 7.949849 39 H 6.960123 7.649258 7.985395 7.704797 8.225886 40 H 6.545947 6.970957 7.044986 6.731036 7.093926 21 22 23 24 25 21 H 0.000000 22 C 2.727891 0.000000 23 H 3.255275 1.095692 0.000000 24 H 3.664266 1.093766 1.764828 0.000000 25 H 2.432295 1.093186 1.766146 1.771516 0.000000 26 H 4.286533 2.723505 3.054667 2.543664 3.741597 27 H 4.950780 4.683841 5.074764 4.794130 5.523755 28 C 5.594099 6.615057 6.913635 7.115784 7.199445 29 C 5.527442 6.322649 6.380678 6.907392 6.985999 30 H 4.727233 5.733105 5.735073 6.450020 6.304623 31 H 6.478448 7.338409 7.322962 7.943900 7.995688 32 H 5.697545 5.997132 5.995143 6.463081 6.792972 33 O 6.728036 7.785910 8.111876 8.236260 8.367599 34 H 4.757362 6.268570 7.008090 6.666551 6.481510 35 H 6.143832 7.517119 8.121208 7.909144 7.888385 36 O 4.692073 5.309382 6.255277 5.337454 5.538960 37 H 4.885806 5.111028 6.117616 4.965911 5.312724 38 H 7.971092 7.525776 8.524040 6.963129 7.736834 39 H 8.699138 8.378297 9.309166 7.883736 8.745582 40 H 7.625292 7.757725 8.769045 7.425389 7.947566 26 27 28 29 30 26 H 0.000000 27 H 2.484422 0.000000 28 C 5.219004 3.057551 0.000000 29 C 5.012795 3.260168 1.516406 0.000000 30 H 4.885619 3.586164 2.176620 1.092245 0.000000 31 H 6.024209 4.233915 2.118068 1.089736 1.793243 32 H 4.356291 2.695203 2.154174 1.094293 1.764909 33 O 6.245737 3.904316 1.220298 2.394476 3.211771 34 H 5.558071 4.010426 3.270992 4.509311 4.552890 35 H 6.332378 4.218336 2.504450 3.998868 4.400487 36 O 4.535823 3.764590 4.821903 5.817687 5.851519 37 H 4.436086 4.131511 5.643181 6.532494 6.536158 38 H 6.599341 6.555461 8.446569 9.401692 9.589613 39 H 6.942309 6.322816 7.970602 9.042201 9.424320 40 H 6.777011 6.153959 7.444499 8.593868 8.827697 31 32 33 34 35 31 H 0.000000 32 H 1.775793 0.000000 33 O 2.509658 2.987282 0.000000 34 H 5.287154 4.985210 3.676489 0.000000 35 H 4.497317 4.567593 2.315988 1.783249 0.000000 36 O 6.788520 5.867454 5.391777 2.440181 3.799666 37 H 7.540528 6.467583 6.256877 3.403468 4.753389 38 H 10.357260 9.153905 8.821610 6.336575 7.308953 39 H 9.891134 8.787904 8.123355 6.174528 6.725512 40 H 9.482035 8.521808 7.675498 5.052985 5.920055 36 37 38 39 40 36 O 0.000000 37 H 0.972693 0.000000 38 H 4.073607 3.323798 0.000000 39 H 4.292972 3.861600 1.785728 0.000000 40 H 3.172459 2.784880 1.791152 1.784491 0.000000 Stoichiometry C17H19NO3 Framework group C1[X(C17H19NO3)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.298223 2.043419 0.505919 2 8 0 -3.085746 1.857606 -0.215023 3 6 0 -2.698702 0.531739 -0.284513 4 6 0 -1.656882 0.142308 0.564241 5 6 0 -1.190341 -1.173173 0.541575 6 6 0 -1.784980 -2.079567 -0.340116 7 6 0 -2.818905 -1.688810 -1.186561 8 6 0 -3.279364 -0.372999 -1.159824 9 1 0 -4.075481 -0.034618 -1.816728 10 1 0 -3.263244 -2.404404 -1.870214 11 1 0 -1.403077 -3.096603 -0.364290 12 6 0 -0.005170 -1.569358 1.389159 13 7 0 1.248575 -1.494556 0.626308 14 6 0 1.690996 -0.184186 0.265922 15 6 0 1.325020 0.372995 -0.959835 16 6 0 1.710181 1.670669 -1.275949 17 6 0 2.456387 2.439108 -0.378356 18 6 0 2.805659 1.872033 0.848902 19 6 0 2.428706 0.572778 1.172136 20 1 0 2.697624 0.134885 2.129311 21 1 0 3.380972 2.456977 1.562100 22 6 0 2.890083 3.837362 -0.738977 23 1 0 3.788351 3.819423 -1.366141 24 1 0 2.110380 4.362062 -1.298511 25 1 0 3.122513 4.423397 0.154105 26 1 0 1.416734 2.099458 -2.231094 27 1 0 0.719725 -0.212654 -1.647427 28 6 0 1.674574 -2.626491 -0.031793 29 6 0 2.927266 -2.483728 -0.874331 30 1 0 3.667076 -1.832904 -0.403046 31 1 0 3.337602 -3.481750 -1.026322 32 1 0 2.679042 -2.052383 -1.848909 33 8 0 1.094541 -3.694387 0.079052 34 1 0 0.086521 -0.905099 2.251687 35 1 0 -0.103868 -2.600088 1.731361 36 8 0 -1.093297 1.053428 1.399231 37 1 0 -1.457000 1.918556 1.143486 38 1 0 -4.494313 3.116622 0.521396 39 1 0 -5.128244 1.526851 0.011902 40 1 0 -4.203164 1.666395 1.531496 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3758122 0.2807376 0.1872084 Standard basis: 6-31G(d) (6D, 7F) There are 353 symmetry adapted cartesian basis functions of A symmetry. There are 353 symmetry adapted basis functions of A symmetry. 353 basis functions, 664 primitive gaussians, 353 cartesian basis functions 76 alpha electrons 76 beta electrons nuclear repulsion energy 1702.6878445791 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 353 RedAO= T EigKep= 3.42D-04 NBF= 353 NBsUse= 353 1.00D-06 EigRej= -1.00D+00 NBFU= 353 Initial guess from the checkpoint file: "/scratch/webmo-13362/263712/Gau-14397.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -939.283105013 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0085 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 353 NBasis= 353 NAE= 76 NBE= 76 NFC= 0 NFV= 0 NROrb= 353 NOA= 76 NOB= 76 NVA= 277 NVB= 277 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 1 centers at a time, making 41 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 1.44D+02 4.27D+00. AX will form 24 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 123 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 1.72D+01 4.67D-01. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 121 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 2.22D-01 3.98D-02. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 120 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 1.32D-03 3.17D-03. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 120 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 5.75D-06 1.73D-04. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 120 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 1.63D-08 7.83D-06. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 67 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 4.30D-11 3.91D-07. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 4 vectors produced by pass 7 Test12= 2.11D-14 1.00D-09 XBig12= 1.10D-13 2.07D-08. 3 vectors produced by pass 8 Test12= 2.11D-14 1.00D-09 XBig12= 5.01D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 801 with 123 vectors. Isotropic polarizability for W= 0.000000 180.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.66926 -19.66261 -19.59627 -14.77899 -10.64250 Alpha occ. eigenvalues -- -10.60568 -10.60297 -10.59849 -10.58436 -10.57326 Alpha occ. eigenvalues -- -10.56140 -10.55256 -10.55250 -10.55117 -10.55111 Alpha occ. eigenvalues -- -10.55087 -10.54884 -10.54563 -10.54354 -10.54252 Alpha occ. eigenvalues -- -10.53785 -1.19628 -1.16580 -1.14817 -1.04450 Alpha occ. eigenvalues -- -0.95852 -0.95009 -0.87487 -0.85978 -0.84396 Alpha occ. eigenvalues -- -0.83828 -0.82450 -0.78524 -0.78045 -0.75841 Alpha occ. eigenvalues -- -0.69756 -0.69144 -0.67888 -0.67453 -0.62794 Alpha occ. eigenvalues -- -0.62271 -0.58640 -0.57180 -0.56270 -0.54895 Alpha occ. eigenvalues -- -0.54594 -0.54340 -0.53486 -0.52484 -0.51314 Alpha occ. eigenvalues -- -0.50751 -0.50382 -0.49057 -0.48872 -0.48695 Alpha occ. eigenvalues -- -0.48002 -0.46523 -0.45932 -0.45495 -0.45257 Alpha occ. eigenvalues -- -0.44563 -0.43447 -0.42491 -0.41989 -0.41182 Alpha occ. eigenvalues -- -0.40900 -0.40401 -0.40063 -0.39299 -0.35769 Alpha occ. eigenvalues -- -0.32552 -0.30627 -0.29882 -0.29480 -0.27921 Alpha occ. eigenvalues -- -0.26656 Alpha virt. eigenvalues -- 0.02703 0.02860 0.03484 0.05326 0.08289 Alpha virt. eigenvalues -- 0.11601 0.13489 0.14691 0.15709 0.16840 Alpha virt. eigenvalues -- 0.17331 0.18127 0.18252 0.18703 0.19549 Alpha virt. eigenvalues -- 0.20044 0.20469 0.21027 0.21583 0.21734 Alpha virt. eigenvalues -- 0.22162 0.22840 0.23611 0.23807 0.24528 Alpha virt. eigenvalues -- 0.24751 0.25538 0.26850 0.27307 0.28637 Alpha virt. eigenvalues -- 0.29240 0.30205 0.32267 0.33318 0.34413 Alpha virt. eigenvalues -- 0.36793 0.36973 0.38580 0.38891 0.40171 Alpha virt. eigenvalues -- 0.41496 0.41895 0.43244 0.46008 0.50088 Alpha virt. eigenvalues -- 0.52360 0.53337 0.53751 0.54171 0.54828 Alpha virt. eigenvalues -- 0.56600 0.57299 0.57466 0.58561 0.59110 Alpha virt. eigenvalues -- 0.59459 0.60247 0.61520 0.62048 0.63106 Alpha virt. eigenvalues -- 0.63839 0.64212 0.64630 0.64931 0.65557 Alpha virt. eigenvalues -- 0.66031 0.66759 0.66997 0.68066 0.69035 Alpha virt. eigenvalues -- 0.69436 0.70398 0.71288 0.71619 0.72955 Alpha virt. eigenvalues -- 0.74036 0.74489 0.76071 0.76909 0.78012 Alpha virt. eigenvalues -- 0.78931 0.79971 0.81358 0.82061 0.82804 Alpha virt. eigenvalues -- 0.85147 0.85309 0.87265 0.88394 0.89322 Alpha virt. eigenvalues -- 0.89697 0.90188 0.90346 0.91054 0.91990 Alpha virt. eigenvalues -- 0.92680 0.93311 0.93841 0.94277 0.95024 Alpha virt. eigenvalues -- 0.95290 0.96387 0.96888 0.97111 0.97505 Alpha virt. eigenvalues -- 0.98691 0.98929 1.00078 1.01564 1.01850 Alpha virt. eigenvalues -- 1.02745 1.03002 1.04848 1.05416 1.06954 Alpha virt. eigenvalues -- 1.07521 1.08000 1.08633 1.09301 1.11214 Alpha virt. eigenvalues -- 1.12363 1.14283 1.14837 1.15830 1.16440 Alpha virt. eigenvalues -- 1.18639 1.20915 1.22234 1.22867 1.24001 Alpha virt. eigenvalues -- 1.24952 1.25611 1.27797 1.28493 1.30273 Alpha virt. eigenvalues -- 1.32422 1.34169 1.37441 1.38079 1.40406 Alpha virt. eigenvalues -- 1.41745 1.42526 1.44514 1.45268 1.46249 Alpha virt. eigenvalues -- 1.47329 1.47835 1.48972 1.50807 1.51724 Alpha virt. eigenvalues -- 1.52397 1.53377 1.54013 1.55338 1.56581 Alpha virt. eigenvalues -- 1.57805 1.58940 1.60708 1.61742 1.70338 Alpha virt. eigenvalues -- 1.71723 1.74600 1.79461 1.80843 1.81292 Alpha virt. eigenvalues -- 1.82195 1.82983 1.83854 1.85035 1.85436 Alpha virt. eigenvalues -- 1.87327 1.88343 1.88461 1.89226 1.91138 Alpha virt. eigenvalues -- 1.93117 1.94418 1.95371 1.95919 1.97097 Alpha virt. eigenvalues -- 1.97378 1.98351 1.99600 1.99876 2.00621 Alpha virt. eigenvalues -- 2.02981 2.03341 2.04569 2.05850 2.09460 Alpha virt. eigenvalues -- 2.09691 2.10557 2.12141 2.13061 2.13967 Alpha virt. eigenvalues -- 2.16172 2.16241 2.18355 2.18861 2.19291 Alpha virt. eigenvalues -- 2.21326 2.22821 2.23756 2.26072 2.27147 Alpha virt. eigenvalues -- 2.28336 2.29452 2.31370 2.32100 2.32534 Alpha virt. eigenvalues -- 2.33641 2.34394 2.35528 2.37661 2.38955 Alpha virt. eigenvalues -- 2.39338 2.39802 2.42487 2.42846 2.44368 Alpha virt. eigenvalues -- 2.46590 2.47438 2.50496 2.51523 2.53608 Alpha virt. eigenvalues -- 2.55046 2.58600 2.60751 2.63300 2.65031 Alpha virt. eigenvalues -- 2.65959 2.66609 2.66889 2.69637 2.73596 Alpha virt. eigenvalues -- 2.75126 2.76411 2.77651 2.79974 2.82362 Alpha virt. eigenvalues -- 2.83562 2.84519 2.86990 2.87848 2.89142 Alpha virt. eigenvalues -- 2.90842 2.94324 2.99228 3.00477 3.07564 Alpha virt. eigenvalues -- 3.11248 3.13611 3.22362 3.23714 3.43799 Alpha virt. eigenvalues -- 3.45120 3.97616 4.08552 4.11224 4.13575 Alpha virt. eigenvalues -- 4.13912 4.17610 4.20410 4.22353 4.24193 Alpha virt. eigenvalues -- 4.25246 4.27865 4.31301 4.36111 4.41790 Alpha virt. eigenvalues -- 4.46881 4.48587 4.51302 4.61046 4.62142 Alpha virt. eigenvalues -- 4.78108 5.01691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926611 0.227219 -0.047570 -0.004770 -0.000273 0.000028 2 O 0.227219 8.346658 0.203285 -0.059167 0.005105 0.000144 3 C -0.047570 0.203285 4.819553 0.452457 -0.051839 -0.050210 4 C -0.004770 -0.059167 0.452457 4.701560 0.514712 -0.036863 5 C -0.000273 0.005105 -0.051839 0.514712 4.910965 0.561750 6 C 0.000028 0.000144 -0.050210 -0.036863 0.561750 4.966932 7 C 0.000025 0.004126 -0.012277 -0.044551 -0.032595 0.528226 8 C -0.004326 -0.058927 0.527939 -0.043834 -0.036443 -0.039631 9 H 0.000460 -0.002586 -0.034190 0.004833 0.000364 0.003969 10 H -0.000002 -0.000053 0.002765 0.000867 0.003180 -0.033033 11 H 0.000000 0.000001 0.000409 0.004731 -0.034749 0.359603 12 C 0.000002 -0.000070 0.007875 -0.037049 0.317677 -0.055445 13 N 0.000000 0.000000 -0.000128 -0.003329 -0.071112 -0.005972 14 C 0.000000 0.000000 0.000069 0.002287 -0.007585 -0.001090 15 C 0.000001 -0.000020 0.000173 0.001697 0.004482 -0.000041 16 C 0.000000 0.000002 -0.000084 -0.000104 0.000106 0.000015 17 C 0.000000 0.000000 -0.000005 -0.000077 -0.000003 0.000001 18 C 0.000000 0.000000 0.000000 -0.000033 0.000069 0.000000 19 C 0.000000 0.000000 0.000013 0.000426 -0.000885 -0.000040 20 H 0.000000 0.000000 0.000000 -0.000019 0.000173 0.000001 21 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000009 0.000009 -0.000004 -0.000001 27 H 0.000000 -0.000002 -0.000135 -0.000571 0.001230 0.001387 28 C 0.000000 0.000000 -0.000014 -0.000340 -0.004827 0.005598 29 C 0.000000 0.000000 -0.000001 -0.000010 -0.000368 -0.000004 30 H 0.000000 0.000000 0.000000 0.000001 -0.000001 -0.000002 31 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000002 32 H 0.000000 0.000000 0.000000 0.000001 0.000073 0.000008 33 O 0.000000 0.000000 -0.000001 -0.000064 -0.004975 -0.001272 34 H 0.000000 0.000002 0.000345 -0.007560 -0.041387 0.004139 35 H 0.000000 0.000000 -0.000105 0.003036 -0.032782 -0.004140 36 O 0.001222 -0.015336 -0.077264 0.298050 -0.070676 0.004138 37 H -0.001962 0.030712 -0.017705 -0.032672 0.007270 -0.000082 38 H 0.384346 -0.031478 0.004785 -0.000057 0.000006 0.000000 39 H 0.378965 -0.037787 -0.003665 -0.000006 0.000043 0.000000 40 H 0.374421 -0.040648 0.000987 0.003374 -0.000417 -0.000015 7 8 9 10 11 12 1 C 0.000025 -0.004326 0.000460 -0.000002 0.000000 0.000002 2 O 0.004126 -0.058927 -0.002586 -0.000053 0.000001 -0.000070 3 C -0.012277 0.527939 -0.034190 0.002765 0.000409 0.007875 4 C -0.044551 -0.043834 0.004833 0.000867 0.004731 -0.037049 5 C -0.032595 -0.036443 0.000364 0.003180 -0.034749 0.317677 6 C 0.528226 -0.039631 0.003969 -0.033033 0.359603 -0.055445 7 C 4.929773 0.506614 -0.034597 0.365612 -0.035236 0.005781 8 C 0.506614 5.003327 0.357126 -0.034366 0.003990 0.000060 9 H -0.034597 0.357126 0.542064 -0.004331 -0.000133 0.000009 10 H 0.365612 -0.034366 -0.004331 0.538823 -0.003927 -0.000159 11 H -0.035236 0.003990 -0.000133 -0.003927 0.501674 -0.005916 12 C 0.005781 0.000060 0.000009 -0.000159 -0.005916 5.070592 13 N -0.000188 0.000028 0.000000 0.000004 -0.002013 0.261812 14 C 0.000064 -0.000002 0.000000 0.000000 -0.000005 -0.048458 15 C -0.000181 -0.000098 0.000000 0.000000 0.000015 -0.002217 16 C 0.000000 -0.000014 0.000000 0.000000 0.000000 -0.000071 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000022 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000037 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.003579 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000318 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000001 27 H 0.000544 0.000135 0.000000 0.000003 -0.000007 -0.000330 28 C 0.000011 -0.000001 0.000000 0.000004 0.001501 -0.028121 29 C 0.000003 0.000000 0.000000 0.000000 0.000246 0.006529 30 H 0.000000 0.000000 0.000000 0.000000 -0.000002 -0.000025 31 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000109 32 H -0.000001 0.000000 0.000000 0.000000 -0.000024 -0.000162 33 O 0.000205 0.000001 0.000000 -0.000004 0.010357 0.001690 34 H -0.000118 -0.000036 0.000000 0.000002 0.000022 0.381878 35 H 0.000127 -0.000007 0.000000 -0.000002 0.002687 0.374959 36 O -0.000192 0.005203 -0.000043 0.000002 -0.000047 -0.004821 37 H -0.000108 0.001183 -0.000022 0.000000 0.000004 -0.000160 38 H 0.000005 -0.000064 -0.000090 0.000000 0.000000 0.000000 39 H -0.000457 0.004497 0.000715 0.000009 0.000000 0.000000 40 H 0.000039 0.000551 0.000239 -0.000001 0.000000 0.000006 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 -0.000020 0.000002 0.000000 0.000000 3 C -0.000128 0.000069 0.000173 -0.000084 -0.000005 0.000000 4 C -0.003329 0.002287 0.001697 -0.000104 -0.000077 -0.000033 5 C -0.071112 -0.007585 0.004482 0.000106 -0.000003 0.000069 6 C -0.005972 -0.001090 -0.000041 0.000015 0.000001 0.000000 7 C -0.000188 0.000064 -0.000181 0.000000 0.000000 0.000000 8 C 0.000028 -0.000002 -0.000098 -0.000014 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.002013 -0.000005 0.000015 0.000000 0.000000 0.000000 12 C 0.261812 -0.048458 -0.002217 -0.000071 0.000022 -0.000037 13 N 7.296639 0.240965 -0.076378 0.006415 0.000473 0.005260 14 C 0.240965 4.646642 0.563534 -0.025730 -0.027785 -0.024093 15 C -0.076378 0.563534 4.965376 0.500536 -0.036319 -0.048043 16 C 0.006415 -0.025730 0.500536 4.970738 0.565533 -0.027699 17 C 0.000473 -0.027785 -0.036319 0.565533 4.659420 0.574864 18 C 0.005260 -0.024093 -0.048043 -0.027699 0.574864 4.955680 19 C -0.068622 0.578826 -0.062412 -0.047036 -0.038456 0.505606 20 H -0.002857 -0.036679 0.005696 0.000288 0.003420 -0.034386 21 H -0.000126 0.003047 0.000511 0.005240 -0.041080 0.361435 22 C 0.000001 0.000457 0.006065 -0.063388 0.348021 -0.058009 23 H 0.000000 0.000043 -0.000162 -0.002586 -0.027892 -0.001348 24 H 0.000000 0.000011 0.000164 -0.002954 -0.031594 0.002473 25 H 0.000000 -0.000001 -0.000143 0.003349 -0.032903 -0.002696 26 H -0.000131 0.003005 -0.032133 0.362484 -0.043722 0.004920 27 H -0.005046 -0.037696 0.358494 -0.032154 0.003285 0.000370 28 C 0.254728 -0.034358 -0.002212 0.000010 0.000019 0.000041 29 C -0.128733 0.000921 -0.000739 0.000060 0.000005 -0.000170 30 H 0.001512 0.003854 -0.000503 -0.000234 0.000009 0.000125 31 H 0.004423 0.000553 0.000157 0.000004 -0.000001 -0.000002 32 H 0.000028 -0.000410 0.001821 0.000084 0.000001 -0.000004 33 O -0.105740 0.001571 -0.000014 -0.000002 0.000000 0.000001 34 H -0.042177 -0.002751 0.000079 0.000031 -0.000004 -0.000207 35 H -0.038011 0.004977 -0.000159 0.000004 0.000000 -0.000001 36 O -0.000754 0.000401 -0.000676 -0.000283 0.000179 -0.000307 37 H 0.000006 0.000019 0.000089 0.000199 0.000060 0.000051 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000426 -0.000019 0.000000 0.000000 0.000000 0.000000 5 C -0.000885 0.000173 -0.000001 0.000000 0.000000 0.000000 6 C -0.000040 0.000001 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 -0.003579 0.000318 0.000000 0.000000 0.000000 0.000000 13 N -0.068622 -0.002857 -0.000126 0.000001 0.000000 0.000000 14 C 0.578826 -0.036679 0.003047 0.000457 0.000043 0.000011 15 C -0.062412 0.005696 0.000511 0.006065 -0.000162 0.000164 16 C -0.047036 0.000288 0.005240 -0.063388 -0.002586 -0.002954 17 C -0.038456 0.003420 -0.041080 0.348021 -0.027892 -0.031594 18 C 0.505606 -0.034386 0.361435 -0.058009 -0.001348 0.002473 19 C 4.940567 0.358376 -0.034104 0.006350 -0.000177 -0.000157 20 H 0.358376 0.539732 -0.004436 -0.000151 0.000002 0.000002 21 H -0.034104 -0.004436 0.553430 -0.007662 0.000309 0.000039 22 C 0.006350 -0.000151 -0.007662 5.198687 0.371854 0.375460 23 H -0.000177 0.000002 0.000309 0.371854 0.529106 -0.028170 24 H -0.000157 0.000002 0.000039 0.375460 -0.028170 0.530902 25 H 0.000225 -0.000005 0.004723 0.376061 -0.026669 -0.025079 26 H 0.000611 0.000018 -0.000165 -0.006578 0.000598 0.003406 27 H 0.005330 -0.000148 0.000017 -0.000150 0.000001 -0.000004 28 C 0.000128 0.000326 0.000000 0.000000 0.000000 0.000000 29 C -0.000835 -0.000057 0.000000 0.000000 0.000000 0.000000 30 H 0.001001 0.000145 0.000001 0.000000 0.000000 0.000000 31 H 0.000039 -0.000002 0.000000 0.000000 0.000000 0.000000 32 H -0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 33 O -0.000076 -0.000015 0.000000 0.000000 0.000000 0.000000 34 H 0.002442 0.000375 0.000004 0.000000 0.000000 0.000000 35 H 0.000034 -0.000075 0.000000 0.000000 0.000000 0.000000 36 O 0.001094 0.000030 -0.000003 -0.000001 0.000000 0.000000 37 H -0.000047 0.000000 0.000001 -0.000001 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 3 C 0.000000 0.000009 -0.000135 -0.000014 -0.000001 0.000000 4 C 0.000000 0.000009 -0.000571 -0.000340 -0.000010 0.000001 5 C 0.000000 -0.000004 0.001230 -0.004827 -0.000368 -0.000001 6 C 0.000000 -0.000001 0.001387 0.005598 -0.000004 -0.000002 7 C 0.000000 -0.000001 0.000544 0.000011 0.000003 0.000000 8 C 0.000000 0.000000 0.000135 -0.000001 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000003 0.000004 0.000000 0.000000 11 H 0.000000 0.000000 -0.000007 0.001501 0.000246 -0.000002 12 C 0.000000 0.000001 -0.000330 -0.028121 0.006529 -0.000025 13 N 0.000000 -0.000131 -0.005046 0.254728 -0.128733 0.001512 14 C -0.000001 0.003005 -0.037696 -0.034358 0.000921 0.003854 15 C -0.000143 -0.032133 0.358494 -0.002212 -0.000739 -0.000503 16 C 0.003349 0.362484 -0.032154 0.000010 0.000060 -0.000234 17 C -0.032903 -0.043722 0.003285 0.000019 0.000005 0.000009 18 C -0.002696 0.004920 0.000370 0.000041 -0.000170 0.000125 19 C 0.000225 0.000611 0.005330 0.000128 -0.000835 0.001001 20 H -0.000005 0.000018 -0.000148 0.000326 -0.000057 0.000145 21 H 0.004723 -0.000165 0.000017 0.000000 0.000000 0.000001 22 C 0.376061 -0.006578 -0.000150 0.000000 0.000000 0.000000 23 H -0.026669 0.000598 0.000001 0.000000 0.000000 0.000000 24 H -0.025079 0.003406 -0.000004 0.000000 0.000000 0.000000 25 H 0.530960 0.000033 0.000002 0.000000 0.000000 0.000000 26 H 0.000033 0.550636 -0.004330 -0.000004 -0.000002 -0.000001 27 H 0.000002 -0.004330 0.533717 0.002230 -0.000839 0.000044 28 C 0.000000 -0.000004 0.002230 4.339650 0.371844 -0.023184 29 C 0.000000 -0.000002 -0.000839 0.371844 5.305150 0.358499 30 H 0.000000 -0.000001 0.000044 -0.023184 0.358499 0.518603 31 H 0.000000 0.000000 0.000012 -0.025045 0.365530 -0.020948 32 H 0.000000 0.000007 0.000892 -0.021452 0.365483 -0.025333 33 O 0.000000 0.000000 -0.000144 0.582963 -0.081252 0.002286 34 H 0.000000 0.000000 0.000038 0.004683 -0.000098 -0.000013 35 H 0.000000 0.000000 -0.000010 -0.003616 0.000683 -0.000048 36 O 0.000000 -0.000005 0.000023 -0.000026 0.000000 0.000000 37 H 0.000000 0.000002 -0.000001 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.001222 2 O 0.000000 0.000000 0.000000 0.000002 0.000000 -0.015336 3 C 0.000000 0.000000 -0.000001 0.000345 -0.000105 -0.077264 4 C 0.000000 0.000001 -0.000064 -0.007560 0.003036 0.298050 5 C 0.000001 0.000073 -0.004975 -0.041387 -0.032782 -0.070676 6 C 0.000002 0.000008 -0.001272 0.004139 -0.004140 0.004138 7 C 0.000000 -0.000001 0.000205 -0.000118 0.000127 -0.000192 8 C 0.000000 0.000000 0.000001 -0.000036 -0.000007 0.005203 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000043 10 H 0.000000 0.000000 -0.000004 0.000002 -0.000002 0.000002 11 H -0.000001 -0.000024 0.010357 0.000022 0.002687 -0.000047 12 C -0.000109 -0.000162 0.001690 0.381878 0.374959 -0.004821 13 N 0.004423 0.000028 -0.105740 -0.042177 -0.038011 -0.000754 14 C 0.000553 -0.000410 0.001571 -0.002751 0.004977 0.000401 15 C 0.000157 0.001821 -0.000014 0.000079 -0.000159 -0.000676 16 C 0.000004 0.000084 -0.000002 0.000031 0.000004 -0.000283 17 C -0.000001 0.000001 0.000000 -0.000004 0.000000 0.000179 18 C -0.000002 -0.000004 0.000001 -0.000207 -0.000001 -0.000307 19 C 0.000039 -0.000013 -0.000076 0.002442 0.000034 0.001094 20 H -0.000002 0.000000 -0.000015 0.000375 -0.000075 0.000030 21 H 0.000000 0.000000 0.000000 0.000004 0.000000 -0.000003 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000007 0.000000 0.000000 0.000000 -0.000005 27 H 0.000012 0.000892 -0.000144 0.000038 -0.000010 0.000023 28 C -0.025045 -0.021452 0.582963 0.004683 -0.003616 -0.000026 29 C 0.365530 0.365483 -0.081252 -0.000098 0.000683 0.000000 30 H -0.020948 -0.025333 0.002286 -0.000013 -0.000048 0.000000 31 H 0.492462 -0.019378 0.003257 0.000004 -0.000017 0.000000 32 H -0.019378 0.508144 0.000358 -0.000003 -0.000011 0.000000 33 O 0.003257 0.000358 8.102000 0.000597 0.012204 0.000000 34 H 0.000004 -0.000003 0.000597 0.523371 -0.022044 0.004907 35 H -0.000017 -0.000011 0.012204 -0.022044 0.489299 0.000178 36 O 0.000000 0.000000 0.000000 0.004907 0.000178 8.286394 37 H 0.000000 0.000000 0.000000 -0.000167 0.000001 0.246443 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000031 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000007 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.001204 37 38 39 40 1 C -0.001962 0.384346 0.378965 0.374421 2 O 0.030712 -0.031478 -0.037787 -0.040648 3 C -0.017705 0.004785 -0.003665 0.000987 4 C -0.032672 -0.000057 -0.000006 0.003374 5 C 0.007270 0.000006 0.000043 -0.000417 6 C -0.000082 0.000000 0.000000 -0.000015 7 C -0.000108 0.000005 -0.000457 0.000039 8 C 0.001183 -0.000064 0.004497 0.000551 9 H -0.000022 -0.000090 0.000715 0.000239 10 H 0.000000 0.000000 0.000009 -0.000001 11 H 0.000004 0.000000 0.000000 0.000000 12 C -0.000160 0.000000 0.000000 0.000006 13 N 0.000006 0.000000 0.000000 0.000000 14 C 0.000019 0.000000 0.000000 0.000000 15 C 0.000089 0.000000 0.000000 0.000000 16 C 0.000199 0.000000 0.000000 0.000000 17 C 0.000060 0.000000 0.000000 0.000000 18 C 0.000051 0.000000 0.000000 0.000000 19 C -0.000047 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000001 0.000000 0.000000 0.000000 22 C -0.000001 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 26 H 0.000002 0.000000 0.000000 0.000000 27 H -0.000001 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 33 O 0.000000 0.000000 0.000000 0.000000 34 H -0.000167 0.000000 0.000000 0.000000 35 H 0.000001 0.000000 0.000000 0.000000 36 O 0.246443 -0.000031 -0.000007 0.001204 37 H 0.323557 -0.000151 0.000340 -0.001061 38 H -0.000151 0.520182 -0.028795 -0.029622 39 H 0.000340 -0.028795 0.560924 -0.040662 40 H -0.001061 -0.029622 -0.040662 0.567085 Mulliken charges: 1 1 C -0.234398 2 O -0.571183 3 C 0.274528 4 C 0.283037 5 C 0.063716 6 C -0.208100 7 C -0.180653 8 C -0.192904 9 H 0.166211 10 H 0.164607 11 H 0.196818 12 C -0.242479 13 N -0.520976 14 C 0.195397 15 C -0.146438 16 C -0.212759 17 C 0.124531 18 C -0.213861 19 C -0.144631 20 H 0.169927 21 H 0.158820 22 C -0.547014 23 H 0.185092 24 H 0.175500 25 H 0.172142 26 H 0.161339 27 H 0.173814 28 C 0.579465 29 C -0.561847 30 H 0.184214 31 H 0.199057 32 H 0.189892 33 O -0.523933 34 H 0.193645 35 H 0.212839 36 O -0.678995 37 H 0.444205 38 H 0.180966 39 H 0.165887 40 H 0.164519 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.276974 2 O -0.571183 3 C 0.274528 4 C 0.283037 5 C 0.063716 6 C -0.011281 7 C -0.016045 8 C -0.026694 12 C 0.164006 13 N -0.520976 14 C 0.195397 15 C 0.027376 16 C -0.051420 17 C 0.124531 18 C -0.055042 19 C 0.025296 22 C -0.014279 28 C 0.579465 29 C 0.011315 33 O -0.523933 36 O -0.234790 APT charges: 1 1 C 0.534390 2 O -0.821190 3 C 0.364112 4 C 0.365904 5 C -0.090834 6 C -0.026335 7 C -0.103055 8 C -0.034257 9 H 0.048181 10 H 0.027710 11 H 0.084710 12 C 0.375424 13 N -0.861760 14 C 0.267373 15 C -0.076607 16 C -0.062189 17 C 0.087945 18 C -0.060227 19 C -0.040428 20 H 0.047253 21 H 0.021737 22 C 0.060289 23 H -0.025794 24 H -0.010857 25 H -0.008459 26 H 0.025146 27 H 0.045919 28 C 1.134742 29 C -0.087595 30 H 0.024269 31 H 0.021994 32 H 0.024402 33 O -0.861647 34 H 0.005939 35 H 0.020327 36 O -0.658903 37 H 0.318435 38 H -0.018062 39 H -0.028056 40 H -0.029947 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.458325 2 O -0.821190 3 C 0.364112 4 C 0.365904 5 C -0.090834 6 C 0.058374 7 C -0.075345 8 C 0.013924 12 C 0.401691 13 N -0.861760 14 C 0.267373 15 C -0.030688 16 C -0.037043 17 C 0.087945 18 C -0.038489 19 C 0.006824 22 C 0.015178 28 C 1.134742 29 C -0.016931 33 O -0.861647 36 O -0.340467 Electronic spatial extent (au): = 6089.6347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8949 Y= 4.3322 Z= -0.2949 Tot= 4.4334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.0879 YY= -128.2756 ZZ= -118.1405 XY= 0.6714 XZ= 0.0970 YZ= 3.0935 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.4135 YY= -10.7743 ZZ= -0.6392 XY= 0.6714 XZ= 0.0970 YZ= 3.0935 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -59.1086 YYY= 89.8724 ZZZ= 4.5337 XYY= -13.5196 XXY= 28.0133 XXZ= 5.3034 XZZ= 0.0855 YZZ= -1.5490 YYZ= 0.5860 XYZ= -9.1235 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4038.2021 YYYY= -3226.7039 ZZZZ= -725.3862 XXXY= -177.5329 XXXZ= 26.1513 YYYX= 27.3367 YYYZ= 36.7348 ZZZX= 13.7937 ZZZY= -3.6077 XXYY= -1110.4933 XXZZ= -802.1518 YYZZ= -600.0621 XXYZ= 66.6191 YYXZ= -26.9937 ZZXY= -4.0201 N-N= 1.702687844579D+03 E-N=-5.590925200859D+03 KE= 9.313757085534D+02 Exact polarizability: 173.096 6.432 219.395 26.015 5.271 148.902 Approx polarizability: 192.979 11.938 277.912 46.413 6.824 214.088 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -17.2558 -0.0012 -0.0010 0.0006 5.1052 12.7729 Low frequencies --- 20.7124 27.0669 44.8403 Diagonal vibrational polarizability: 83.0447417 42.6697273 42.7781644 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 -- 20.0290 26.4913 44.3254 Red. masses -- 4.3121 5.0944 3.4925 Frc consts -- 0.0010 0.0021 0.0040 IR Inten -- 0.3828 0.2731 1.5620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 0.24 0.16 0.12 -0.04 0.12 0.02 0.16 2 8 -0.09 0.02 0.08 0.17 0.07 -0.01 0.00 0.00 -0.05 3 6 -0.02 0.04 -0.01 0.12 0.05 0.00 -0.01 -0.01 -0.03 4 6 -0.04 0.02 0.01 0.07 -0.01 0.03 0.02 0.01 -0.06 5 6 0.00 0.03 -0.05 0.03 -0.02 0.02 0.00 0.00 -0.03 6 6 0.07 0.08 -0.15 0.03 0.02 -0.02 -0.05 -0.02 0.03 7 6 0.10 0.10 -0.17 0.07 0.07 -0.05 -0.08 -0.04 0.06 8 6 0.05 0.09 -0.10 0.12 0.09 -0.05 -0.06 -0.03 0.03 9 1 0.06 0.11 -0.10 0.17 0.13 -0.08 -0.09 -0.04 0.06 10 1 0.15 0.14 -0.24 0.08 0.10 -0.09 -0.12 -0.05 0.10 11 1 0.10 0.09 -0.20 0.00 0.01 -0.03 -0.07 -0.03 0.05 12 6 -0.04 0.01 -0.02 0.01 -0.07 0.03 0.00 0.00 -0.03 13 7 -0.01 0.00 0.02 0.01 -0.05 0.03 0.00 0.00 -0.02 14 6 -0.01 -0.01 0.00 -0.03 -0.04 0.01 0.01 0.00 -0.01 15 6 0.02 -0.05 -0.03 -0.08 -0.07 0.01 0.15 -0.05 -0.08 16 6 0.03 -0.06 -0.06 -0.16 -0.05 0.00 0.14 -0.05 -0.06 17 6 0.01 -0.03 -0.07 -0.19 0.00 -0.01 -0.02 0.01 0.02 18 6 -0.02 0.01 -0.04 -0.14 0.02 -0.02 -0.16 0.06 0.08 19 6 -0.03 0.02 -0.01 -0.06 0.00 -0.01 -0.14 0.05 0.07 20 1 -0.06 0.05 0.01 -0.03 0.02 -0.01 -0.26 0.09 0.11 21 1 -0.04 0.03 -0.05 -0.16 0.06 -0.03 -0.29 0.11 0.15 22 6 0.03 -0.05 -0.11 -0.29 0.02 -0.02 -0.04 0.03 0.04 23 1 0.02 -0.08 -0.13 -0.28 0.08 -0.02 -0.01 0.05 0.08 24 1 0.03 -0.05 -0.11 -0.32 -0.03 -0.03 -0.03 0.00 0.00 25 1 0.06 -0.03 -0.13 -0.32 0.04 -0.03 -0.10 0.03 0.05 26 1 0.06 -0.09 -0.08 -0.20 -0.07 0.00 0.25 -0.08 -0.11 27 1 0.03 -0.07 -0.02 -0.06 -0.11 0.02 0.26 -0.09 -0.14 28 6 0.03 -0.02 0.07 0.01 -0.04 0.02 0.00 -0.01 -0.02 29 6 0.06 -0.02 0.12 0.00 -0.02 0.01 0.03 -0.03 0.02 30 1 0.04 -0.03 0.15 -0.01 -0.01 -0.01 0.01 0.00 0.02 31 1 0.06 -0.03 0.14 0.02 -0.02 0.01 0.05 -0.03 0.09 32 1 0.11 -0.02 0.11 -0.01 -0.04 0.00 0.06 -0.09 -0.01 33 8 0.03 -0.02 0.07 0.02 -0.05 0.01 -0.02 0.00 -0.03 34 1 -0.06 0.00 -0.01 0.01 -0.09 0.05 0.00 0.01 -0.03 35 1 -0.06 0.00 -0.04 -0.01 -0.08 -0.01 0.00 0.01 -0.02 36 8 -0.11 -0.02 0.09 0.07 -0.04 0.07 0.06 0.03 -0.11 37 1 -0.10 -0.01 0.11 0.12 -0.02 0.06 0.08 0.03 -0.14 38 1 -0.10 -0.12 0.31 0.21 0.12 -0.04 0.12 0.02 0.16 39 1 -0.04 -0.15 0.32 0.15 0.15 -0.06 0.04 -0.01 0.33 40 1 0.14 -0.13 0.22 0.12 0.11 -0.04 0.31 0.05 0.16 4 5 6 A A A Frequencies -- 49.0207 64.2647 72.4345 Red. masses -- 3.3346 4.4011 4.1065 Frc consts -- 0.0047 0.0107 0.0127 IR Inten -- 1.7493 1.8111 0.2762 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.02 0.18 0.07 -0.07 0.02 -0.10 -0.09 0.00 2 8 -0.01 -0.02 -0.13 0.03 -0.04 -0.06 -0.08 0.00 0.01 3 6 0.01 -0.02 -0.09 0.06 -0.04 -0.03 0.00 0.03 -0.01 4 6 -0.01 0.00 -0.07 0.00 -0.02 0.05 0.03 0.07 -0.02 5 6 -0.02 0.00 -0.01 0.02 -0.02 0.08 0.06 0.08 -0.01 6 6 -0.02 -0.03 0.01 0.08 -0.03 0.05 0.09 0.06 0.00 7 6 0.00 -0.05 -0.02 0.14 -0.04 -0.03 0.08 0.02 -0.01 8 6 0.01 -0.04 -0.07 0.13 -0.04 -0.07 0.03 0.00 0.00 9 1 0.01 -0.05 -0.08 0.18 -0.04 -0.13 0.01 -0.03 0.01 10 1 0.00 -0.07 0.00 0.20 -0.05 -0.06 0.10 0.00 0.00 11 1 -0.03 -0.03 0.05 0.09 -0.02 0.08 0.11 0.07 0.01 12 6 -0.03 0.02 0.01 0.01 0.02 0.10 0.06 0.10 0.00 13 7 -0.02 0.01 0.02 0.00 0.03 0.07 0.05 -0.02 -0.03 14 6 -0.01 0.01 0.02 -0.02 0.03 0.06 0.09 -0.04 -0.06 15 6 -0.12 0.06 0.07 0.03 -0.01 0.03 0.08 -0.02 -0.05 16 6 -0.12 0.06 0.08 0.05 -0.03 -0.01 0.02 0.01 0.00 17 6 -0.01 0.01 0.03 0.03 0.00 -0.01 -0.03 0.02 0.04 18 6 0.11 -0.04 -0.03 -0.04 0.05 0.03 0.02 -0.02 0.01 19 6 0.10 -0.04 -0.03 -0.06 0.07 0.06 0.08 -0.05 -0.04 20 1 0.19 -0.08 -0.08 -0.10 0.10 0.09 0.10 -0.07 -0.06 21 1 0.20 -0.08 -0.07 -0.07 0.08 0.03 -0.01 -0.02 0.03 22 6 -0.01 0.02 0.04 0.07 -0.03 -0.07 -0.16 0.08 0.13 23 1 -0.02 0.02 0.02 0.06 -0.08 -0.08 -0.10 0.21 0.21 24 1 -0.02 0.03 0.06 0.08 -0.02 -0.07 -0.17 0.01 0.08 25 1 0.01 0.00 0.04 0.11 0.00 -0.09 -0.31 0.07 0.17 26 1 -0.21 0.11 0.12 0.10 -0.07 -0.04 -0.01 0.03 0.03 27 1 -0.20 0.10 0.11 0.05 -0.03 0.03 0.09 -0.02 -0.06 28 6 -0.02 0.01 0.03 -0.12 0.05 -0.05 -0.04 -0.08 0.02 29 6 -0.03 0.01 0.01 -0.20 0.04 -0.19 -0.10 -0.19 -0.08 30 1 0.00 -0.03 0.03 -0.20 0.15 -0.35 -0.04 -0.17 -0.20 31 1 -0.05 0.01 -0.04 -0.16 0.05 -0.12 -0.14 -0.21 -0.03 32 1 -0.03 0.07 0.04 -0.35 -0.10 -0.22 -0.17 -0.27 -0.10 33 8 -0.01 0.01 0.05 -0.15 0.07 -0.07 -0.08 -0.05 0.12 34 1 -0.03 0.04 -0.01 0.01 0.05 0.08 0.11 0.17 -0.05 35 1 -0.02 0.03 0.03 0.03 0.03 0.13 0.02 0.13 0.09 36 8 -0.01 0.03 -0.10 -0.07 -0.01 0.09 0.01 0.10 -0.05 37 1 0.06 0.03 -0.18 -0.04 -0.01 0.03 -0.05 0.08 -0.03 38 1 0.14 -0.02 0.17 0.02 -0.08 0.01 -0.18 -0.11 0.02 39 1 0.07 -0.08 0.43 0.06 -0.12 0.09 -0.06 -0.14 -0.01 40 1 0.46 0.05 0.18 0.15 -0.04 0.02 -0.08 -0.10 0.00 7 8 9 A A A Frequencies -- 86.8571 90.9764 122.4597 Red. masses -- 3.5711 1.1226 3.4808 Frc consts -- 0.0159 0.0055 0.0308 IR Inten -- 3.2995 1.3379 3.5863 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.00 0.00 0.01 0.00 -0.08 -0.10 0.01 2 8 0.02 0.01 -0.02 0.00 0.00 -0.01 -0.03 0.02 0.07 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.01 4 6 -0.03 -0.02 0.03 0.00 0.00 0.00 0.08 0.04 -0.09 5 6 -0.03 -0.02 0.02 0.00 0.00 0.00 0.03 0.02 -0.07 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 -0.05 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.04 -0.02 8 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.03 0.04 0.01 9 1 0.02 0.02 -0.03 0.00 0.00 -0.01 -0.08 0.04 0.07 10 1 0.00 0.01 -0.02 0.00 0.00 0.00 -0.07 0.05 -0.01 11 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.05 0.01 -0.05 12 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 -0.03 -0.04 -0.01 13 7 -0.05 0.01 -0.09 -0.01 0.00 -0.02 0.03 -0.02 0.10 14 6 -0.06 0.01 -0.07 -0.01 0.00 -0.01 -0.01 -0.01 0.10 15 6 -0.02 0.04 -0.06 0.01 0.01 -0.01 -0.04 -0.04 0.10 16 6 0.02 0.04 -0.03 0.02 0.01 0.00 -0.05 -0.05 0.05 17 6 0.01 0.01 0.01 0.01 0.00 0.01 -0.02 -0.03 0.01 18 6 -0.04 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.01 0.03 19 6 -0.08 -0.01 -0.03 -0.02 -0.01 0.00 -0.01 0.02 0.08 20 1 -0.12 -0.04 -0.03 -0.03 -0.01 0.00 0.01 0.04 0.08 21 1 -0.06 -0.04 0.05 -0.01 -0.01 0.02 0.00 0.03 0.00 22 6 0.09 0.00 0.05 0.00 0.01 0.01 0.02 -0.07 -0.07 23 1 0.31 -0.02 0.37 -0.34 -0.01 -0.46 0.03 -0.14 -0.05 24 1 0.26 -0.07 -0.25 -0.23 0.19 0.50 0.04 -0.09 -0.12 25 1 -0.24 0.07 0.09 0.53 -0.16 -0.02 0.02 -0.02 -0.11 26 1 0.06 0.07 -0.03 0.03 0.01 -0.01 -0.07 -0.08 0.05 27 1 -0.01 0.07 -0.09 0.02 0.01 -0.03 -0.05 -0.07 0.13 28 6 0.04 -0.02 0.03 0.01 -0.01 0.01 0.02 0.01 0.03 29 6 -0.08 0.04 -0.14 -0.02 0.00 -0.03 -0.06 0.09 -0.09 30 1 -0.11 0.20 -0.33 -0.02 0.04 -0.08 -0.17 0.39 -0.34 31 1 0.03 0.08 -0.07 0.00 0.01 -0.01 0.15 0.14 0.13 32 1 -0.28 -0.12 -0.16 -0.07 -0.04 -0.04 -0.27 -0.25 -0.18 33 8 0.20 -0.08 0.23 0.04 -0.02 0.05 0.06 -0.01 0.02 34 1 0.01 -0.03 -0.01 0.00 0.00 -0.01 -0.09 -0.08 0.03 35 1 0.02 -0.02 -0.03 0.00 0.00 0.00 -0.08 -0.05 -0.06 36 8 -0.04 -0.03 0.04 -0.01 0.00 0.00 0.17 0.04 -0.16 37 1 -0.01 -0.02 0.03 0.00 0.00 0.00 0.10 0.03 -0.09 38 1 0.07 0.06 -0.01 0.01 0.01 -0.01 -0.13 -0.11 0.10 39 1 0.02 0.06 0.03 0.00 0.01 0.00 -0.03 -0.09 -0.08 40 1 0.05 0.07 0.01 0.01 0.01 0.00 -0.12 -0.18 -0.01 10 11 12 A A A Frequencies -- 141.2943 159.3857 170.8373 Red. masses -- 1.2856 3.2330 4.3675 Frc consts -- 0.0151 0.0484 0.0751 IR Inten -- 0.1933 2.0402 0.4974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.00 0.02 0.16 0.01 -0.04 0.01 -0.01 2 8 0.00 0.00 0.01 -0.03 0.00 -0.03 -0.09 0.03 -0.12 3 6 0.03 0.01 -0.01 -0.09 -0.03 0.02 -0.01 0.04 -0.01 4 6 0.03 0.02 -0.01 -0.06 -0.02 -0.01 -0.02 0.11 0.05 5 6 0.00 0.01 0.01 0.02 0.01 -0.07 0.01 0.11 0.09 6 6 0.00 0.01 0.02 0.03 0.02 -0.09 0.04 0.07 0.11 7 6 0.02 0.01 0.00 -0.03 -0.01 -0.02 0.06 0.01 0.07 8 6 0.03 0.01 -0.01 -0.10 -0.03 0.03 0.04 0.00 0.01 9 1 0.03 0.01 -0.01 -0.13 -0.05 0.06 0.05 -0.03 -0.03 10 1 0.02 0.01 0.00 -0.03 -0.01 -0.02 0.10 -0.03 0.08 11 1 -0.01 0.00 0.04 0.07 0.03 -0.14 0.08 0.09 0.16 12 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.01 0.03 13 7 -0.01 0.00 -0.01 0.06 -0.01 0.09 -0.01 -0.06 -0.03 14 6 -0.02 0.00 0.00 0.08 -0.02 0.09 -0.02 -0.07 -0.01 15 6 -0.02 0.00 0.00 0.09 -0.08 0.06 -0.03 -0.07 -0.01 16 6 -0.01 0.00 0.00 0.07 -0.09 0.01 -0.03 -0.07 0.01 17 6 -0.01 0.00 0.00 0.03 -0.03 -0.01 -0.03 -0.09 0.02 18 6 -0.04 0.00 0.01 0.07 0.01 0.00 -0.04 -0.09 0.02 19 6 -0.04 0.00 0.01 0.10 0.01 0.05 -0.03 -0.09 0.01 20 1 -0.06 0.00 0.01 0.11 0.05 0.06 -0.04 -0.11 0.00 21 1 -0.05 0.00 0.02 0.05 0.05 -0.02 -0.04 -0.09 0.02 22 6 0.03 -0.02 -0.01 -0.11 0.00 -0.04 -0.01 -0.10 0.03 23 1 0.03 -0.06 -0.01 -0.10 0.09 -0.02 -0.01 -0.11 0.03 24 1 0.05 0.00 -0.01 -0.16 -0.10 -0.06 -0.01 -0.08 0.04 25 1 0.05 -0.02 -0.01 -0.19 0.05 -0.05 0.00 -0.11 0.04 26 1 0.01 0.00 -0.01 0.05 -0.13 0.00 -0.02 -0.06 0.01 27 1 -0.01 0.00 -0.01 0.10 -0.12 0.09 -0.03 -0.08 -0.01 28 6 -0.01 0.00 -0.01 0.03 0.01 0.01 0.06 -0.02 -0.07 29 6 -0.03 0.02 -0.03 -0.06 0.08 -0.11 0.08 0.12 -0.02 30 1 0.16 -0.40 0.26 0.08 -0.14 -0.03 -0.02 0.24 -0.02 31 1 -0.30 -0.02 -0.48 -0.20 0.07 -0.42 0.22 0.17 0.03 32 1 0.08 0.56 0.18 -0.12 0.38 0.04 0.06 0.05 -0.05 33 8 0.02 -0.02 0.03 0.06 0.00 0.02 0.13 -0.06 -0.14 34 1 0.01 -0.01 0.01 -0.07 -0.01 0.00 0.12 -0.02 0.05 35 1 0.00 0.00 0.01 -0.04 0.00 -0.02 -0.04 0.01 0.00 36 8 0.05 0.02 -0.03 -0.10 -0.02 0.01 -0.09 0.18 0.03 37 1 0.04 0.02 -0.02 -0.10 -0.02 0.00 -0.08 0.16 -0.06 38 1 -0.06 -0.06 0.03 0.12 0.18 -0.08 -0.23 -0.03 -0.28 39 1 0.01 -0.07 -0.03 -0.05 0.19 0.08 0.00 -0.29 0.24 40 1 -0.02 -0.08 -0.01 0.02 0.24 0.04 0.17 0.31 0.08 13 14 15 A A A Frequencies -- 185.8175 207.4436 223.5888 Red. masses -- 3.5262 1.1653 4.4097 Frc consts -- 0.0717 0.0295 0.1299 IR Inten -- 0.8842 0.2098 1.9266 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.02 0.01 0.02 -0.03 0.14 0.03 2 8 -0.03 -0.03 0.00 0.00 0.00 -0.01 -0.04 -0.06 0.08 3 6 -0.07 -0.05 0.06 -0.01 0.00 -0.02 -0.08 -0.07 0.10 4 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.04 0.04 5 6 0.07 0.02 -0.04 0.01 0.02 0.01 -0.03 -0.04 0.07 6 6 0.15 0.03 -0.10 0.02 0.01 0.02 0.11 -0.02 -0.04 7 6 0.08 -0.02 -0.03 0.02 -0.02 0.01 0.17 -0.01 -0.10 8 6 -0.05 -0.07 0.08 0.00 -0.02 -0.01 0.03 -0.06 0.02 9 1 -0.11 -0.11 0.12 -0.01 -0.04 -0.01 0.04 -0.08 0.00 10 1 0.12 -0.02 -0.05 0.02 -0.03 0.03 0.30 0.02 -0.23 11 1 0.24 0.06 -0.16 0.04 0.01 0.03 0.19 0.01 -0.08 12 6 0.06 0.02 -0.03 0.01 0.02 0.01 -0.04 0.00 0.08 13 7 0.06 -0.02 -0.02 0.01 -0.01 0.00 -0.10 0.03 0.01 14 6 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.10 0.01 -0.04 15 6 -0.08 0.04 0.03 -0.01 -0.01 0.00 -0.02 -0.01 -0.07 16 6 -0.13 0.06 0.06 -0.02 -0.01 0.00 0.07 -0.03 -0.07 17 6 -0.08 0.04 0.04 -0.01 -0.01 0.01 0.05 -0.05 -0.04 18 6 -0.11 0.05 0.06 -0.01 -0.01 0.01 0.04 -0.08 -0.05 19 6 -0.07 0.03 0.03 -0.01 -0.01 0.00 -0.04 -0.05 -0.05 20 1 -0.07 0.02 0.03 -0.01 -0.02 0.00 -0.06 -0.07 -0.05 21 1 -0.12 0.05 0.06 -0.02 -0.01 0.01 0.05 -0.10 -0.05 22 6 0.14 -0.06 -0.05 0.01 -0.02 0.00 -0.05 0.01 0.10 23 1 0.13 -0.28 -0.07 0.01 -0.04 0.00 -0.04 0.17 0.11 24 1 0.23 0.04 -0.09 0.02 -0.01 0.00 -0.09 0.01 0.16 25 1 0.26 -0.03 -0.11 0.02 -0.02 0.00 -0.11 -0.07 0.17 26 1 -0.15 0.07 0.08 -0.02 0.00 0.01 0.11 -0.02 -0.08 27 1 -0.08 0.04 0.03 -0.01 -0.01 0.00 -0.03 0.01 -0.08 28 6 0.02 -0.05 -0.01 0.01 0.00 -0.01 -0.06 0.05 0.02 29 6 0.02 -0.13 -0.01 0.01 0.01 0.00 -0.04 0.14 0.08 30 1 0.06 -0.17 -0.02 0.00 0.02 0.00 -0.12 0.19 0.12 31 1 -0.04 -0.16 0.00 0.02 0.01 0.00 0.05 0.17 0.09 32 1 0.05 -0.14 -0.02 0.01 0.00 -0.01 -0.01 0.13 0.07 33 8 -0.04 -0.02 0.00 0.01 -0.01 -0.02 -0.03 0.03 0.00 34 1 0.07 0.05 -0.05 0.03 0.03 0.00 -0.02 0.02 0.06 35 1 0.03 0.04 0.01 0.00 0.03 0.02 0.00 0.00 0.10 36 8 0.01 0.03 -0.03 -0.05 0.04 -0.01 0.16 0.03 -0.15 37 1 -0.01 0.01 -0.05 -0.07 0.03 -0.03 0.11 0.01 -0.15 38 1 0.06 0.17 -0.19 0.33 0.06 0.51 0.13 0.17 -0.04 39 1 -0.04 0.11 0.12 -0.11 0.48 -0.26 -0.09 0.24 0.03 40 1 0.01 0.34 0.07 -0.14 -0.49 -0.15 -0.12 0.19 0.06 16 17 18 A A A Frequencies -- 281.3698 326.6661 338.3135 Red. masses -- 4.0122 3.5208 2.9473 Frc consts -- 0.1872 0.2214 0.1988 IR Inten -- 0.5555 2.4359 1.0616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.11 0.04 -0.02 0.05 0.03 0.03 -0.02 -0.01 2 8 -0.09 -0.01 0.05 0.04 0.00 0.14 0.07 0.00 0.06 3 6 -0.08 -0.02 0.04 -0.02 -0.01 -0.03 0.01 -0.01 -0.01 4 6 -0.08 -0.03 0.05 -0.01 -0.05 -0.06 -0.01 -0.02 -0.01 5 6 -0.10 -0.05 0.11 0.02 -0.03 -0.03 -0.01 -0.01 -0.01 6 6 -0.15 -0.06 0.15 -0.08 -0.06 0.05 0.01 -0.01 -0.02 7 6 0.05 0.02 -0.07 -0.03 0.00 0.00 0.00 -0.01 0.00 8 6 0.12 0.05 -0.16 0.04 0.03 -0.11 -0.01 -0.01 0.00 9 1 0.29 0.11 -0.33 0.10 0.04 -0.18 -0.03 -0.02 0.01 10 1 0.16 0.05 -0.17 -0.05 -0.01 0.02 0.00 0.00 0.00 11 1 -0.23 -0.09 0.22 -0.18 -0.10 0.12 0.03 -0.01 -0.04 12 6 0.01 -0.05 0.00 0.05 0.12 0.02 0.02 0.13 -0.01 13 7 0.00 -0.02 -0.05 0.09 0.02 0.07 -0.06 0.04 -0.11 14 6 0.06 0.00 0.04 0.08 -0.03 -0.04 0.04 -0.01 -0.06 15 6 0.06 0.02 0.05 0.03 -0.08 -0.05 0.06 0.01 -0.05 16 6 0.02 0.03 0.06 -0.09 -0.04 -0.06 0.01 0.03 0.09 17 6 0.01 0.06 0.04 -0.13 -0.03 -0.03 -0.03 -0.02 0.14 18 6 0.02 0.06 0.04 -0.08 0.00 -0.04 0.01 -0.04 0.13 19 6 0.05 0.03 0.04 0.06 -0.02 -0.05 0.03 -0.09 0.00 20 1 0.07 0.06 0.05 0.10 -0.03 -0.06 0.01 -0.18 -0.03 21 1 0.01 0.06 0.05 -0.10 0.05 -0.06 0.00 -0.08 0.16 22 6 -0.02 0.03 -0.11 0.08 -0.07 0.13 -0.08 -0.09 -0.15 23 1 -0.04 -0.04 -0.14 0.11 -0.16 0.18 -0.12 -0.25 -0.21 24 1 -0.04 -0.06 -0.17 0.22 0.17 0.17 -0.13 -0.28 -0.26 25 1 -0.01 0.16 -0.20 0.17 -0.24 0.22 -0.04 0.17 -0.33 26 1 0.00 0.02 0.06 -0.11 -0.06 -0.06 0.05 0.12 0.12 27 1 0.06 0.02 0.05 0.06 -0.14 -0.03 0.09 0.03 -0.09 28 6 0.04 -0.04 -0.04 0.03 0.04 0.03 -0.04 0.02 -0.02 29 6 0.04 -0.10 -0.05 0.01 0.07 -0.01 -0.01 0.10 0.04 30 1 0.09 -0.14 -0.08 0.01 0.08 -0.03 -0.10 0.15 0.10 31 1 -0.02 -0.13 -0.03 0.03 0.08 -0.04 0.08 0.14 0.05 32 1 0.06 -0.12 -0.06 -0.04 0.07 0.01 0.02 0.10 0.03 33 8 0.05 -0.04 -0.03 -0.02 0.07 0.01 -0.02 0.02 0.04 34 1 0.06 -0.08 0.02 0.02 0.28 -0.10 0.07 0.29 -0.14 35 1 0.05 -0.06 -0.03 0.07 0.18 0.22 0.06 0.19 0.19 36 8 0.03 0.03 -0.10 -0.08 -0.03 -0.06 -0.01 -0.02 -0.01 37 1 0.03 0.02 -0.15 -0.15 -0.05 -0.04 -0.03 -0.03 0.00 38 1 0.03 0.13 0.01 -0.04 0.05 -0.12 -0.03 -0.03 -0.06 39 1 -0.12 0.17 0.05 0.03 -0.02 0.02 0.08 -0.08 -0.02 40 1 -0.12 0.13 0.06 -0.09 0.18 0.08 0.00 0.02 0.01 19 20 21 A A A Frequencies -- 342.5649 371.0318 387.9328 Red. masses -- 5.1065 4.1278 4.4281 Frc consts -- 0.3531 0.3348 0.3926 IR Inten -- 10.4592 1.9842 7.1192 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 -0.02 0.04 -0.06 -0.03 0.08 -0.13 -0.06 2 8 0.22 -0.03 0.23 0.04 -0.01 -0.03 0.06 -0.01 -0.11 3 6 0.02 -0.07 -0.01 -0.01 -0.02 0.03 -0.05 -0.04 0.09 4 6 0.00 -0.03 -0.01 -0.03 -0.01 0.06 -0.13 -0.05 0.17 5 6 0.01 -0.02 0.04 -0.05 -0.01 0.06 -0.13 -0.05 0.13 6 6 0.01 0.02 -0.03 0.00 0.04 -0.04 -0.04 0.06 -0.07 7 6 -0.01 0.00 -0.01 0.00 0.03 -0.04 -0.02 0.09 -0.09 8 6 -0.06 -0.01 -0.01 -0.06 0.00 0.05 -0.11 0.04 0.07 9 1 -0.09 -0.02 0.02 -0.06 0.03 0.07 -0.06 0.14 0.06 10 1 0.01 -0.01 -0.01 0.05 0.05 -0.09 0.11 0.15 -0.24 11 1 0.02 0.03 -0.06 0.06 0.06 -0.11 0.07 0.11 -0.26 12 6 0.00 -0.07 0.02 -0.05 -0.07 0.04 0.02 0.02 0.02 13 7 -0.02 -0.02 0.00 -0.03 -0.08 0.04 0.00 0.08 -0.03 14 6 -0.07 0.02 0.03 0.10 -0.08 -0.01 0.04 0.04 0.02 15 6 -0.05 0.04 0.04 0.15 -0.03 -0.02 0.02 -0.05 0.00 16 6 0.04 0.01 0.00 -0.02 0.05 0.01 -0.03 -0.05 -0.04 17 6 0.09 0.00 -0.03 -0.12 0.16 0.01 -0.08 -0.06 0.01 18 6 0.04 0.00 -0.02 -0.06 0.09 -0.04 -0.02 0.00 0.01 19 6 -0.06 0.03 0.02 0.13 0.00 -0.09 0.07 -0.01 0.02 20 1 -0.09 0.06 0.04 0.26 0.04 -0.10 0.10 -0.03 0.00 21 1 0.05 -0.02 -0.01 -0.07 0.07 -0.02 -0.02 0.06 -0.04 22 6 -0.02 0.05 -0.02 0.10 0.11 -0.02 0.00 -0.09 0.05 23 1 -0.03 0.17 -0.02 0.11 -0.11 0.00 0.01 -0.15 0.07 24 1 -0.09 -0.03 0.01 0.23 0.26 -0.06 0.05 0.00 0.06 25 1 -0.09 0.06 0.00 0.21 0.09 -0.03 0.03 -0.15 0.08 26 1 0.04 0.00 0.00 -0.05 -0.02 -0.01 -0.01 -0.06 -0.04 27 1 -0.09 0.07 0.04 0.24 -0.04 -0.09 0.02 -0.12 0.05 28 6 0.00 -0.02 -0.01 -0.07 -0.11 0.04 0.06 0.11 -0.02 29 6 0.01 -0.06 -0.01 -0.09 0.12 0.08 0.07 -0.08 -0.07 30 1 0.03 -0.08 -0.02 -0.23 0.22 0.15 0.20 -0.17 -0.15 31 1 -0.03 -0.08 0.00 0.12 0.22 -0.02 -0.11 -0.16 0.01 32 1 0.03 -0.07 -0.02 -0.16 0.17 0.12 0.11 -0.13 -0.10 33 8 0.02 -0.03 -0.02 -0.02 -0.15 -0.04 0.03 0.14 0.03 34 1 0.00 -0.11 0.05 -0.04 -0.13 0.08 0.04 0.05 -0.01 35 1 0.00 -0.09 -0.03 -0.07 -0.09 -0.03 0.12 0.02 0.06 36 8 -0.22 0.22 -0.16 0.00 0.05 -0.02 0.05 0.05 -0.04 37 1 -0.51 0.06 -0.31 0.01 0.03 -0.09 0.14 0.04 -0.20 38 1 -0.06 -0.08 -0.23 0.00 -0.06 0.01 -0.01 -0.15 0.06 39 1 0.25 -0.25 -0.08 0.06 -0.07 -0.04 0.11 -0.16 -0.07 40 1 -0.04 0.11 0.06 0.06 -0.09 -0.04 0.15 -0.23 -0.10 22 23 24 A A A Frequencies -- 416.5649 424.5044 455.2759 Red. masses -- 2.5909 2.9962 4.8676 Frc consts -- 0.2649 0.3181 0.5945 IR Inten -- 6.7854 0.0323 2.4265 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 2 8 0.02 0.03 -0.01 0.00 0.00 0.00 -0.03 0.01 -0.06 3 6 -0.03 0.02 -0.01 0.00 0.00 0.01 -0.03 0.00 0.01 4 6 -0.06 -0.03 0.01 -0.01 0.00 0.01 -0.03 -0.05 0.01 5 6 -0.04 -0.02 0.03 -0.01 0.00 0.01 0.03 -0.05 0.04 6 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.03 0.03 -0.01 7 6 -0.01 0.03 -0.01 0.00 0.00 -0.01 -0.03 0.08 -0.01 8 6 -0.04 0.02 0.00 0.00 0.00 0.00 -0.05 0.06 -0.01 9 1 -0.04 0.01 -0.01 0.00 0.01 0.00 -0.03 0.10 -0.02 10 1 0.02 0.04 -0.04 0.01 0.01 -0.02 -0.01 0.08 -0.03 11 1 0.03 0.01 -0.08 0.00 0.00 -0.01 -0.08 0.01 -0.09 12 6 0.03 0.19 0.07 0.00 0.00 0.00 0.04 -0.01 0.14 13 7 0.00 -0.05 -0.01 0.00 0.00 0.00 0.17 -0.04 0.28 14 6 0.01 -0.03 0.04 0.01 0.00 0.00 -0.10 -0.04 -0.14 15 6 -0.05 0.02 0.08 0.19 -0.08 -0.09 -0.06 0.03 -0.15 16 6 0.01 -0.01 0.00 -0.18 0.07 0.08 0.06 0.07 0.06 17 6 0.09 -0.01 -0.07 0.00 0.00 -0.01 0.06 0.04 0.10 18 6 0.00 0.02 -0.03 0.17 -0.07 -0.09 0.02 -0.05 0.06 19 6 -0.05 0.05 0.04 -0.18 0.08 0.09 -0.10 -0.06 -0.15 20 1 -0.10 0.13 0.10 -0.38 0.17 0.19 -0.16 -0.21 -0.21 21 1 -0.05 0.05 -0.01 0.36 -0.14 -0.18 0.03 -0.20 0.16 22 6 0.01 0.05 0.01 0.01 0.00 0.01 -0.01 0.04 -0.06 23 1 0.01 0.20 0.01 0.01 0.01 0.01 -0.04 0.01 -0.10 24 1 -0.04 0.04 0.06 0.01 0.00 0.01 -0.08 -0.11 -0.10 25 1 -0.05 -0.01 0.07 0.00 -0.01 0.01 -0.01 0.19 -0.16 26 1 -0.06 -0.04 0.01 -0.39 0.14 0.18 0.15 0.18 0.08 27 1 -0.14 0.04 0.13 0.38 -0.17 -0.19 0.00 0.16 -0.32 28 6 -0.01 -0.08 -0.02 0.00 0.00 0.00 0.10 -0.01 0.12 29 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 -0.02 30 1 -0.04 0.02 0.03 0.01 -0.01 0.00 0.13 -0.06 -0.16 31 1 0.06 0.02 -0.02 -0.01 0.00 -0.02 -0.07 -0.05 -0.12 32 1 0.00 0.01 0.01 0.00 0.01 0.00 -0.17 -0.03 0.03 33 8 0.05 -0.12 -0.07 0.00 0.00 0.00 0.01 0.03 -0.08 34 1 0.11 0.52 -0.21 0.00 0.01 0.00 -0.05 0.04 0.11 35 1 0.02 0.33 0.49 0.00 0.01 0.01 0.02 0.01 0.21 36 8 0.03 -0.08 -0.02 0.00 0.00 0.00 -0.01 -0.03 -0.03 37 1 0.11 -0.04 0.00 0.02 0.00 -0.01 0.03 -0.02 -0.08 38 1 -0.05 -0.04 0.02 0.00 -0.01 0.00 -0.01 -0.01 0.03 39 1 0.04 -0.06 -0.02 0.00 -0.01 0.00 -0.02 0.00 0.01 40 1 0.04 -0.05 -0.02 0.01 -0.01 0.00 0.04 -0.04 -0.02 25 26 27 A A A Frequencies -- 468.2384 505.2434 538.7774 Red. masses -- 4.0052 4.7240 3.4704 Frc consts -- 0.5174 0.7105 0.5935 IR Inten -- 4.2273 4.8073 1.9052 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.05 0.01 0.02 -0.03 0.03 0.00 2 8 -0.02 -0.12 -0.06 -0.02 0.18 -0.03 -0.09 -0.11 -0.06 3 6 -0.02 -0.10 0.13 -0.02 0.13 -0.11 0.10 -0.04 -0.02 4 6 0.02 -0.02 0.12 -0.09 -0.10 -0.07 0.19 -0.03 -0.09 5 6 0.07 0.00 -0.06 0.02 -0.10 0.15 0.07 -0.10 0.06 6 6 -0.10 0.04 -0.02 0.10 -0.01 0.04 -0.06 0.03 -0.03 7 6 -0.09 0.03 -0.04 0.09 0.09 0.09 -0.03 0.11 -0.06 8 6 0.04 0.06 -0.04 -0.08 0.05 0.03 -0.05 0.08 0.03 9 1 0.18 0.25 -0.11 -0.16 -0.14 0.03 -0.16 0.16 0.20 10 1 -0.08 0.05 -0.07 0.12 0.08 0.08 -0.06 0.12 -0.05 11 1 -0.16 0.02 -0.02 0.10 -0.01 -0.12 -0.23 -0.04 -0.06 12 6 0.12 -0.02 -0.12 0.15 -0.15 0.04 0.10 -0.03 0.14 13 7 0.13 -0.03 -0.04 0.07 -0.01 -0.07 -0.02 -0.01 -0.04 14 6 0.09 -0.03 -0.05 0.08 -0.01 -0.03 -0.08 0.03 0.06 15 6 -0.07 0.02 0.02 -0.01 0.01 0.01 0.01 0.00 0.02 16 6 -0.02 0.00 0.01 -0.03 0.01 0.00 0.03 -0.02 -0.01 17 6 0.12 -0.06 -0.05 0.06 -0.04 -0.03 -0.08 0.03 0.02 18 6 -0.02 0.00 0.02 -0.02 0.01 0.01 0.03 -0.01 -0.02 19 6 -0.06 0.02 0.03 -0.01 0.01 0.02 0.01 0.00 0.02 20 1 -0.20 0.06 0.08 -0.08 0.04 0.06 0.14 -0.02 -0.03 21 1 -0.14 0.05 0.08 -0.10 0.06 0.04 0.16 -0.06 -0.10 22 6 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 23 1 -0.02 0.17 -0.01 -0.01 0.07 0.00 0.01 -0.08 0.01 24 1 -0.10 -0.08 0.05 -0.04 -0.04 0.03 0.05 0.06 -0.02 25 1 -0.09 -0.03 0.04 -0.04 -0.04 0.03 0.04 0.01 -0.01 26 1 -0.13 0.06 0.07 -0.12 0.04 0.05 0.13 -0.08 -0.08 27 1 -0.19 0.07 0.09 -0.09 0.02 0.07 0.10 -0.05 -0.02 28 6 0.00 -0.08 0.01 -0.01 -0.03 -0.05 -0.07 0.01 -0.12 29 6 -0.01 0.12 0.04 0.02 0.07 0.01 0.02 0.00 -0.02 30 1 -0.20 0.25 0.14 -0.13 0.15 0.13 -0.07 -0.01 0.15 31 1 0.25 0.24 -0.09 0.20 0.15 -0.02 0.06 0.00 0.12 32 1 -0.09 0.20 0.09 0.06 0.12 0.02 0.26 -0.01 -0.08 33 8 -0.14 0.00 0.09 -0.11 0.03 0.10 0.01 -0.01 0.05 34 1 0.09 -0.02 -0.11 0.20 -0.32 0.17 0.14 0.17 -0.01 35 1 0.11 -0.01 -0.11 0.23 -0.23 -0.18 0.18 0.03 0.36 36 8 0.01 0.10 0.03 -0.07 -0.12 -0.12 -0.05 0.03 0.01 37 1 0.03 0.06 -0.12 -0.08 -0.11 -0.07 -0.28 -0.05 0.09 38 1 0.13 -0.01 -0.02 -0.20 -0.01 0.11 0.13 0.06 -0.04 39 1 -0.03 0.05 0.01 0.01 -0.07 0.00 -0.14 0.14 0.08 40 1 0.03 -0.03 -0.03 0.03 -0.06 -0.01 -0.03 0.08 0.02 28 29 30 A A A Frequencies -- 554.1948 559.8062 570.6828 Red. masses -- 1.4914 1.9661 4.6153 Frc consts -- 0.2699 0.3630 0.8856 IR Inten -- 95.0045 27.4117 2.6536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 -0.01 0.07 -0.04 -0.03 2 8 0.00 0.02 0.01 0.01 -0.03 0.03 0.06 -0.10 0.05 3 6 -0.01 0.01 0.03 -0.01 -0.02 -0.03 -0.15 -0.10 -0.06 4 6 -0.03 -0.03 0.03 0.08 0.05 -0.11 -0.09 0.04 -0.03 5 6 0.04 -0.01 -0.03 -0.01 0.02 0.02 0.09 0.18 0.05 6 6 0.05 -0.01 -0.04 -0.06 0.01 0.07 0.00 0.25 0.11 7 6 -0.04 -0.01 0.07 0.08 0.03 -0.10 -0.01 0.04 0.02 8 6 0.05 0.03 -0.03 -0.09 -0.03 0.03 -0.16 -0.01 -0.20 9 1 0.10 0.04 -0.09 -0.21 -0.08 0.15 -0.09 -0.04 -0.29 10 1 -0.11 -0.01 0.12 0.16 0.02 -0.14 0.18 -0.16 0.11 11 1 0.06 0.00 -0.09 -0.13 -0.01 0.16 -0.01 0.24 0.15 12 6 0.03 0.00 -0.01 -0.02 0.00 0.02 0.07 0.01 0.01 13 7 0.01 -0.01 0.00 -0.01 0.01 0.00 0.04 0.00 0.00 14 6 -0.07 0.02 0.04 0.06 -0.03 -0.03 -0.07 0.05 0.03 15 6 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 16 6 0.03 -0.01 -0.01 -0.02 0.01 0.01 0.03 -0.01 -0.02 17 6 -0.06 0.03 0.02 0.05 -0.02 -0.02 -0.07 0.02 0.03 18 6 0.03 -0.01 -0.02 -0.03 0.01 0.01 0.05 0.00 -0.01 19 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.01 20 1 0.09 -0.03 -0.03 -0.08 0.02 0.03 0.09 -0.03 -0.04 21 1 0.14 -0.06 -0.07 -0.14 0.05 0.07 0.19 -0.05 -0.09 22 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 23 1 0.00 -0.06 0.01 0.00 0.07 -0.01 -0.01 -0.10 0.02 24 1 0.03 0.04 -0.02 -0.03 -0.03 0.02 0.03 0.02 -0.01 25 1 0.03 0.02 -0.01 -0.02 -0.01 0.01 0.02 0.00 -0.01 26 1 0.14 -0.07 -0.07 -0.12 0.05 0.06 0.18 -0.06 -0.08 27 1 0.09 -0.04 -0.04 -0.08 0.03 0.04 0.09 -0.04 -0.05 28 6 -0.02 -0.01 -0.03 0.00 0.01 0.01 -0.04 -0.02 -0.06 29 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 30 1 -0.04 0.01 0.05 0.02 -0.01 -0.02 -0.09 0.02 0.12 31 1 0.04 0.01 0.02 -0.02 -0.01 0.00 0.06 0.02 0.05 32 1 0.06 0.01 -0.02 -0.01 -0.01 0.00 0.11 0.02 -0.02 33 8 -0.01 -0.01 0.02 0.01 0.01 0.00 0.00 -0.04 0.02 34 1 0.02 0.03 -0.03 0.00 -0.05 0.06 0.13 -0.19 0.17 35 1 0.01 0.01 0.04 -0.01 -0.02 -0.04 -0.05 -0.06 -0.23 36 8 -0.04 0.00 0.00 -0.05 -0.02 0.07 0.08 -0.14 0.01 37 1 0.64 0.11 -0.61 0.67 0.12 -0.45 0.07 -0.05 0.33 38 1 -0.03 0.00 0.01 0.02 0.00 -0.04 0.09 -0.03 -0.09 39 1 0.00 0.00 -0.03 0.01 0.01 -0.03 0.07 -0.04 -0.03 40 1 -0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 585.1832 593.6412 609.0625 Red. masses -- 3.4122 4.4161 3.4843 Frc consts -- 0.6884 0.9169 0.7615 IR Inten -- 13.6825 5.6708 14.8332 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.02 0.01 2 8 0.04 0.09 -0.02 -0.02 0.00 -0.03 -0.02 -0.06 0.03 3 6 -0.06 0.03 0.06 0.01 0.00 0.03 0.07 -0.01 -0.10 4 6 -0.01 0.03 -0.02 0.04 -0.03 -0.03 0.03 0.01 -0.01 5 6 -0.01 0.02 -0.08 0.04 -0.04 0.00 -0.05 -0.01 0.10 6 6 -0.09 -0.10 0.11 -0.02 -0.03 0.03 0.03 0.07 -0.04 7 6 0.14 0.00 -0.11 0.04 0.06 -0.01 -0.06 -0.02 0.02 8 6 -0.04 -0.05 0.12 -0.01 0.03 0.04 -0.02 0.00 -0.07 9 1 -0.04 -0.10 0.10 -0.02 0.04 0.06 -0.09 -0.01 0.02 10 1 0.23 0.09 -0.26 0.05 0.09 -0.05 -0.07 -0.08 0.09 11 1 -0.14 -0.12 0.24 -0.08 -0.05 0.01 0.11 0.10 -0.12 12 6 0.01 0.03 -0.11 0.07 0.01 -0.03 0.01 -0.01 0.02 13 7 0.07 -0.05 -0.01 0.01 0.08 -0.05 -0.08 -0.02 -0.12 14 6 -0.12 0.02 0.06 0.01 0.17 -0.01 -0.02 -0.03 0.04 15 6 -0.04 -0.01 0.03 -0.02 0.10 -0.06 0.02 0.02 0.06 16 6 0.06 -0.04 0.00 0.01 0.05 -0.12 0.01 0.01 -0.02 17 6 -0.09 0.06 0.04 -0.07 -0.08 0.04 -0.03 0.04 -0.01 18 6 0.05 -0.03 -0.04 0.09 0.06 0.03 -0.03 -0.07 -0.04 19 6 -0.05 0.01 0.01 0.04 0.11 0.07 -0.02 -0.06 0.05 20 1 0.13 -0.05 -0.07 0.06 0.04 0.03 0.04 -0.02 0.05 21 1 0.28 -0.14 -0.13 0.19 0.15 -0.12 0.03 -0.10 -0.06 22 6 0.00 0.04 0.00 -0.07 -0.19 0.06 0.01 0.05 -0.02 23 1 0.01 -0.08 0.01 -0.06 -0.26 0.06 0.01 0.02 -0.02 24 1 0.06 0.09 -0.04 -0.04 -0.17 0.04 0.03 0.07 -0.04 25 1 0.05 0.06 -0.03 -0.04 -0.19 0.04 0.02 0.06 -0.03 26 1 0.28 -0.15 -0.12 0.17 0.13 -0.13 0.04 -0.08 -0.07 27 1 0.13 -0.06 -0.07 0.05 0.00 -0.03 0.06 0.00 0.05 28 6 0.07 -0.08 0.00 0.04 -0.08 0.17 0.20 -0.07 0.20 29 6 0.08 0.02 -0.05 -0.14 -0.03 0.12 0.09 0.01 -0.03 30 1 0.00 0.10 -0.03 -0.05 0.00 -0.09 0.23 0.09 -0.35 31 1 0.23 0.10 -0.17 -0.15 0.00 -0.11 0.12 0.08 -0.38 32 1 -0.04 0.09 0.01 -0.50 0.01 0.22 -0.48 0.08 0.14 33 8 -0.10 0.02 0.05 0.04 -0.12 -0.14 -0.12 0.08 -0.03 34 1 0.02 0.11 -0.17 0.03 -0.06 0.03 0.12 0.07 -0.05 35 1 -0.06 0.08 0.00 0.13 -0.03 -0.12 0.04 0.02 0.12 36 8 -0.02 0.00 0.01 -0.04 -0.01 -0.02 0.02 0.00 0.02 37 1 -0.12 0.00 0.12 -0.01 -0.02 -0.09 0.08 0.02 0.00 38 1 -0.10 -0.05 0.06 0.00 0.00 0.01 0.07 0.04 -0.06 39 1 0.08 -0.09 -0.04 -0.01 0.01 0.01 -0.06 0.07 0.02 40 1 0.07 -0.09 -0.04 0.02 -0.01 -0.01 -0.07 0.08 0.04 34 35 36 A A A Frequencies -- 638.7634 659.8463 706.8401 Red. masses -- 5.5332 6.3369 4.2547 Frc consts -- 1.3302 1.6256 1.2524 IR Inten -- 5.5345 4.4808 0.2675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.04 -0.02 0.02 0.02 0.03 -0.02 -0.02 2 8 0.00 0.03 0.07 0.01 0.06 0.03 0.00 -0.05 -0.01 3 6 0.13 0.04 -0.19 0.03 0.02 -0.07 -0.06 -0.03 0.10 4 6 -0.02 0.07 0.07 -0.03 0.04 0.05 0.04 0.01 -0.08 5 6 -0.18 -0.03 0.13 -0.06 -0.01 0.02 -0.01 0.03 -0.03 6 6 -0.02 0.00 -0.09 -0.03 -0.02 -0.04 0.06 0.02 0.00 7 6 -0.08 -0.16 -0.11 -0.04 -0.10 -0.08 0.02 0.06 0.10 8 6 -0.02 -0.11 -0.05 -0.02 -0.07 -0.02 0.05 0.05 0.02 9 1 -0.20 -0.16 0.13 -0.07 -0.09 0.03 0.15 0.08 -0.08 10 1 -0.11 -0.20 -0.06 -0.04 -0.10 -0.08 0.01 0.08 0.08 11 1 0.18 0.08 -0.15 0.04 0.00 -0.03 0.01 0.00 0.04 12 6 0.00 -0.01 0.01 0.00 -0.01 0.04 -0.20 -0.01 0.10 13 7 0.10 -0.02 0.04 0.14 -0.03 0.15 -0.07 -0.06 0.04 14 6 -0.01 0.06 -0.05 0.05 0.03 0.06 -0.04 0.03 0.02 15 6 -0.09 -0.06 -0.08 0.12 0.28 0.05 0.07 0.07 -0.05 16 6 0.02 -0.06 0.04 0.00 0.25 -0.24 -0.03 0.10 -0.04 17 6 -0.01 -0.03 0.06 -0.05 -0.03 -0.06 0.05 -0.06 -0.02 18 6 0.13 0.17 0.07 -0.11 -0.21 -0.08 0.00 0.11 0.03 19 6 0.00 0.18 -0.08 0.00 -0.16 0.19 0.08 0.07 -0.04 20 1 -0.01 0.10 -0.12 0.05 -0.12 0.19 0.08 0.09 -0.03 21 1 0.18 0.17 0.02 -0.07 -0.13 -0.18 -0.10 0.21 0.02 22 6 -0.03 -0.11 0.05 -0.05 -0.08 -0.02 -0.04 -0.14 0.04 23 1 -0.02 -0.13 0.07 -0.07 -0.10 -0.05 -0.04 -0.07 0.03 24 1 0.00 -0.07 0.06 -0.07 -0.15 -0.05 -0.08 -0.18 0.06 25 1 -0.01 -0.13 0.06 -0.05 0.00 -0.07 -0.07 -0.16 0.05 26 1 0.14 0.03 0.05 0.02 0.23 -0.26 -0.09 0.21 0.03 27 1 -0.05 -0.05 -0.12 0.15 0.22 0.08 0.08 0.08 -0.07 28 6 -0.01 -0.08 -0.07 -0.05 -0.02 -0.09 0.03 -0.10 -0.02 29 6 0.06 0.01 -0.05 0.02 0.00 -0.03 0.20 0.01 -0.14 30 1 -0.11 0.08 0.12 -0.11 0.02 0.15 0.11 0.07 -0.09 31 1 0.26 0.09 -0.07 0.11 0.02 0.07 0.37 0.09 -0.22 32 1 0.15 0.08 -0.04 0.23 0.01 -0.08 0.17 0.07 -0.11 33 8 -0.06 -0.06 0.05 0.00 -0.04 0.03 -0.10 -0.03 0.05 34 1 0.03 0.03 -0.03 -0.05 0.00 0.04 -0.19 0.06 0.04 35 1 0.06 0.01 0.09 -0.01 0.00 0.06 -0.31 0.02 0.17 36 8 0.07 0.08 0.08 0.04 0.05 0.05 -0.03 -0.05 -0.03 37 1 0.16 0.11 0.03 0.07 0.06 0.03 -0.04 -0.04 0.01 38 1 -0.02 0.05 -0.02 -0.06 0.01 0.02 0.06 -0.02 -0.02 39 1 -0.04 0.05 0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 40 1 -0.11 0.09 0.06 -0.03 0.01 0.01 0.03 -0.02 -0.02 37 38 39 A A A Frequencies -- 738.9584 744.0743 771.9168 Red. masses -- 3.8631 3.1372 2.3260 Frc consts -- 1.2429 1.0234 0.8166 IR Inten -- 17.9120 0.2909 48.1023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 2 8 0.04 0.15 -0.02 0.02 0.07 -0.02 0.01 0.05 -0.01 3 6 -0.16 -0.02 0.09 -0.13 -0.03 0.11 -0.01 0.00 -0.02 4 6 0.09 0.05 -0.06 0.11 0.06 -0.12 -0.08 -0.04 0.12 5 6 0.07 -0.03 -0.01 -0.03 -0.02 0.04 0.15 0.01 -0.10 6 6 -0.02 -0.02 -0.05 0.02 -0.01 -0.04 -0.01 -0.01 -0.01 7 6 -0.09 -0.12 -0.06 -0.08 -0.06 0.02 0.05 0.00 -0.10 8 6 -0.05 -0.06 -0.08 0.00 -0.02 -0.03 -0.03 -0.01 -0.05 9 1 0.17 0.00 -0.33 0.25 0.07 -0.29 -0.28 -0.13 0.19 10 1 0.08 -0.10 -0.20 0.13 0.01 -0.19 -0.35 -0.18 0.35 11 1 -0.02 -0.03 -0.04 0.11 0.02 -0.13 -0.38 -0.16 0.34 12 6 0.12 -0.07 0.11 -0.01 -0.03 0.08 0.01 -0.05 0.12 13 7 -0.03 0.00 -0.06 -0.02 0.00 -0.01 -0.08 -0.02 -0.03 14 6 -0.14 0.07 0.07 0.16 -0.08 -0.08 0.03 -0.03 -0.02 15 6 0.06 -0.04 -0.03 -0.06 0.03 0.03 0.02 0.02 0.01 16 6 -0.09 0.02 0.05 0.10 -0.04 -0.04 0.04 0.00 -0.01 17 6 0.10 -0.05 -0.05 -0.12 0.05 0.06 -0.03 0.01 0.02 18 6 -0.08 0.04 0.05 0.10 -0.03 -0.05 0.04 0.02 -0.02 19 6 0.07 -0.02 -0.02 -0.07 0.04 0.01 0.00 0.03 -0.03 20 1 0.32 -0.12 -0.13 -0.38 0.18 0.16 -0.16 0.13 0.07 21 1 -0.06 0.04 0.03 0.04 -0.01 -0.01 -0.08 0.06 0.03 22 6 0.02 0.00 -0.01 -0.03 -0.01 0.02 -0.02 -0.03 0.02 23 1 0.02 0.21 -0.02 -0.02 -0.26 0.04 -0.02 -0.14 0.02 24 1 -0.07 -0.07 0.06 0.09 0.08 -0.07 0.03 0.00 -0.02 25 1 -0.08 -0.04 0.04 0.09 0.03 -0.04 0.03 -0.03 0.00 26 1 -0.09 0.02 0.05 0.04 -0.01 -0.01 -0.08 0.05 0.05 27 1 0.27 -0.13 -0.14 -0.38 0.17 0.19 -0.16 0.11 0.09 28 6 0.02 0.00 0.02 0.00 0.01 0.00 0.01 0.00 0.02 29 6 -0.02 -0.01 0.02 0.01 0.01 -0.01 0.03 0.01 -0.01 30 1 0.01 0.00 -0.03 0.03 0.00 -0.02 0.08 -0.01 -0.06 31 1 -0.04 -0.01 -0.02 -0.01 -0.01 0.02 0.00 -0.01 -0.02 32 1 -0.09 0.00 0.04 0.02 -0.01 -0.02 0.00 -0.01 -0.02 33 8 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 34 1 0.15 0.04 0.03 0.01 -0.04 0.08 0.01 0.02 0.07 35 1 0.17 -0.04 0.21 0.04 -0.04 0.06 -0.01 -0.04 0.16 36 8 0.03 0.06 0.07 -0.01 0.01 0.03 0.04 0.04 0.01 37 1 0.01 0.06 0.10 -0.01 0.03 0.08 0.00 0.01 -0.03 38 1 -0.22 -0.03 0.13 -0.10 -0.03 0.07 -0.07 0.00 0.04 39 1 0.09 -0.11 -0.04 0.06 -0.07 -0.03 0.02 -0.02 0.00 40 1 0.06 -0.11 -0.04 0.05 -0.07 -0.03 0.02 -0.03 -0.01 40 41 42 A A A Frequencies -- 817.9817 831.1961 851.9625 Red. masses -- 2.1392 3.3917 5.0165 Frc consts -- 0.8433 1.3806 2.1453 IR Inten -- 11.6890 0.7263 13.3372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.02 -0.01 -0.01 -0.04 0.02 0.02 2 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.05 -0.02 3 6 0.09 0.02 -0.10 -0.06 -0.01 0.06 0.11 0.01 0.07 4 6 -0.04 -0.03 0.06 0.03 0.03 -0.05 -0.01 -0.03 0.01 5 6 0.10 0.01 -0.08 -0.08 -0.02 0.07 0.05 0.12 0.02 6 6 -0.05 -0.02 0.06 0.03 0.02 -0.03 -0.10 0.24 -0.01 7 6 -0.03 0.00 0.04 0.03 0.01 -0.01 -0.12 -0.17 -0.18 8 6 -0.09 -0.02 0.05 0.05 0.02 -0.04 0.18 -0.09 0.19 9 1 0.29 0.12 -0.34 -0.21 -0.10 0.21 0.32 0.28 0.22 10 1 0.47 0.15 -0.44 -0.24 -0.08 0.26 -0.09 -0.16 -0.20 11 1 0.21 0.09 -0.24 -0.07 -0.02 0.10 0.01 0.28 0.19 12 6 0.01 -0.03 0.00 0.03 -0.01 -0.08 0.04 0.04 0.10 13 7 -0.04 -0.03 -0.01 0.03 -0.05 -0.01 -0.03 0.01 -0.02 14 6 -0.03 -0.04 0.02 0.00 -0.11 0.01 0.03 -0.02 -0.01 15 6 0.06 0.04 0.05 0.06 0.09 0.15 0.00 0.01 0.02 16 6 0.04 0.02 0.04 0.05 0.05 0.14 0.00 0.00 0.03 17 6 0.00 0.02 0.00 0.04 0.02 -0.02 0.01 0.00 0.00 18 6 -0.01 0.02 -0.06 -0.08 0.02 -0.13 -0.03 0.01 -0.01 19 6 -0.01 0.03 -0.08 -0.08 0.06 -0.16 -0.03 0.01 -0.01 20 1 -0.05 0.15 -0.02 0.19 0.18 -0.19 0.12 -0.01 -0.06 21 1 -0.12 0.03 0.01 0.07 -0.12 -0.14 0.12 -0.06 -0.07 22 6 -0.03 -0.08 0.03 -0.04 -0.16 0.04 0.00 -0.02 0.00 23 1 -0.03 -0.13 0.03 -0.05 -0.10 0.03 0.00 0.03 0.00 24 1 -0.01 -0.08 0.01 -0.10 -0.22 0.06 -0.03 -0.04 0.02 25 1 0.00 -0.08 0.02 -0.09 -0.19 0.07 -0.03 -0.03 0.02 26 1 -0.07 0.02 0.08 0.21 -0.13 0.01 0.08 -0.05 -0.02 27 1 -0.01 0.14 0.02 0.33 0.15 -0.12 0.05 0.00 -0.01 28 6 0.00 0.02 0.00 0.02 0.04 -0.01 -0.01 0.00 0.01 29 6 -0.01 0.01 0.01 -0.06 0.00 0.05 0.02 0.00 -0.01 30 1 0.03 -0.02 -0.02 -0.03 -0.02 0.03 0.04 0.00 -0.03 31 1 -0.06 -0.02 0.03 -0.14 -0.03 0.09 0.01 0.00 -0.02 32 1 -0.01 -0.02 0.00 -0.06 -0.03 0.03 0.01 0.00 -0.01 33 8 0.00 0.02 0.00 0.03 0.06 0.00 -0.01 -0.01 0.00 34 1 0.01 0.06 -0.06 0.10 0.05 -0.13 0.10 -0.15 0.24 35 1 -0.04 0.01 0.09 0.04 0.03 0.02 -0.03 -0.03 -0.15 36 8 0.01 0.02 0.01 -0.01 -0.01 0.00 -0.10 -0.16 -0.14 37 1 0.01 0.00 -0.05 0.00 0.01 0.04 -0.02 -0.14 -0.17 38 1 0.02 0.02 -0.02 -0.01 -0.01 0.00 -0.09 0.01 0.06 39 1 -0.04 0.03 0.02 0.02 -0.02 -0.01 -0.01 0.00 0.00 40 1 -0.04 0.04 0.03 0.02 -0.02 -0.02 -0.02 -0.01 0.01 43 44 45 A A A Frequencies -- 856.4671 861.5431 910.8434 Red. masses -- 1.8073 1.2567 2.4576 Frc consts -- 0.7811 0.5496 1.2013 IR Inten -- 12.1853 0.1396 3.9618 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 3 6 0.01 0.00 -0.03 0.00 0.00 0.00 -0.01 0.02 -0.01 4 6 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.03 0.02 -0.01 5 6 0.04 0.00 -0.04 0.00 0.00 0.00 -0.01 0.01 -0.01 6 6 0.00 -0.04 0.00 0.00 -0.01 0.00 0.01 -0.13 -0.04 7 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.02 0.01 -0.01 8 6 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 0.01 9 1 0.06 0.02 -0.12 0.00 -0.01 -0.01 0.03 0.06 -0.03 10 1 0.07 0.04 -0.05 0.00 0.01 0.00 -0.11 0.12 -0.08 11 1 -0.02 -0.05 -0.02 0.00 -0.01 -0.01 -0.05 -0.15 -0.06 12 6 -0.05 -0.01 0.07 -0.01 0.00 0.00 0.07 0.16 0.09 13 7 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.01 0.12 0.00 14 6 0.15 -0.06 -0.07 0.01 -0.01 -0.01 -0.02 0.04 0.00 15 6 -0.09 0.03 0.02 0.06 -0.02 -0.03 0.03 0.00 0.05 16 6 -0.07 0.02 0.01 0.06 -0.02 -0.02 0.03 -0.03 0.09 17 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 18 6 -0.03 0.03 0.04 -0.07 0.03 0.03 -0.05 -0.05 -0.07 19 6 -0.05 0.03 0.05 -0.07 0.03 0.03 -0.02 -0.01 -0.05 20 1 0.24 -0.11 -0.09 0.46 -0.18 -0.22 -0.03 0.02 -0.04 21 1 0.41 -0.13 -0.19 0.45 -0.18 -0.22 -0.09 -0.09 0.00 22 6 0.02 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 23 1 0.02 0.21 -0.03 -0.01 0.01 -0.01 -0.01 -0.03 0.01 24 1 -0.08 -0.06 0.07 -0.01 -0.03 0.01 -0.01 -0.02 0.00 25 1 -0.09 -0.03 0.04 -0.02 0.00 0.00 0.00 -0.03 0.01 26 1 0.50 -0.17 -0.25 -0.35 0.14 0.18 -0.01 -0.10 0.07 27 1 0.32 -0.16 -0.19 -0.40 0.17 0.21 0.04 0.01 0.04 28 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.04 -0.04 0.03 29 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.07 -0.01 -0.05 30 1 0.06 -0.01 -0.04 0.00 0.00 0.00 0.04 0.02 -0.04 31 1 -0.02 -0.01 0.02 0.00 0.00 0.00 0.16 0.03 -0.10 32 1 0.04 -0.02 -0.03 0.00 0.00 0.00 0.07 0.03 -0.04 33 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.08 -0.01 34 1 -0.05 -0.04 0.09 0.00 0.00 0.01 -0.01 -0.36 0.50 35 1 -0.04 -0.03 0.00 -0.01 0.00 -0.01 0.13 -0.06 -0.55 36 8 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.02 0.01 37 1 0.00 0.01 0.00 0.01 0.01 0.00 0.02 0.03 0.05 38 1 0.01 0.00 0.00 0.01 0.00 0.00 0.07 0.00 -0.04 39 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 46 47 48 A A A Frequencies -- 935.7082 960.6399 975.0151 Red. masses -- 1.3874 3.9128 1.3157 Frc consts -- 0.7157 2.1274 0.7369 IR Inten -- 1.6468 19.8192 0.0398 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.13 0.06 0.07 0.01 0.00 0.00 2 8 0.00 0.01 -0.01 0.06 0.11 -0.08 0.00 -0.01 0.01 3 6 -0.02 -0.01 0.03 0.06 -0.13 0.03 0.00 0.01 0.00 4 6 0.00 -0.01 0.01 0.16 -0.14 0.07 -0.01 0.01 -0.01 5 6 0.04 0.01 -0.03 0.05 -0.09 0.07 -0.01 0.00 0.00 6 6 -0.07 -0.02 0.07 0.01 0.11 0.04 0.00 0.00 0.00 7 6 -0.04 -0.02 0.02 0.04 0.00 0.01 0.00 0.00 0.00 8 6 0.09 0.03 -0.09 -0.10 -0.02 -0.09 0.01 0.00 0.01 9 1 -0.51 -0.21 0.51 -0.08 0.03 -0.09 0.02 0.00 0.00 10 1 0.19 0.07 -0.22 0.20 -0.29 0.22 -0.02 0.01 0.00 11 1 0.36 0.14 -0.38 -0.05 0.09 -0.01 0.00 0.00 0.00 12 6 0.01 0.00 0.02 -0.08 0.09 -0.15 0.02 -0.01 0.00 13 7 -0.02 0.00 0.00 -0.03 0.09 0.06 0.00 0.00 0.01 14 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.03 0.01 0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.01 0.08 -0.03 -0.04 16 6 0.00 0.00 0.00 0.01 -0.02 0.05 -0.06 0.03 0.04 17 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 18 6 0.00 0.00 0.00 -0.05 -0.02 -0.03 -0.05 0.02 0.02 19 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.06 -0.02 -0.03 20 1 0.00 0.00 0.01 -0.09 0.01 0.01 -0.39 0.16 0.18 21 1 0.02 0.00 -0.01 0.08 -0.10 -0.07 0.31 -0.13 -0.16 22 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 -0.01 23 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.01 0.13 -0.02 24 1 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.06 -0.06 0.06 25 1 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.07 -0.03 0.03 26 1 0.02 -0.01 -0.01 0.06 -0.07 0.01 0.45 -0.15 -0.20 27 1 0.00 0.00 0.00 -0.05 0.03 0.04 -0.46 0.18 0.26 28 6 -0.01 0.00 0.01 -0.07 -0.01 0.04 0.01 0.00 -0.01 29 6 0.01 0.01 -0.01 0.07 0.02 -0.05 -0.01 -0.01 0.00 30 1 0.04 -0.01 -0.02 0.12 -0.02 -0.08 -0.04 0.01 0.02 31 1 -0.01 -0.01 0.01 0.06 0.01 -0.04 0.03 0.01 -0.02 32 1 0.03 -0.01 -0.02 0.12 -0.01 -0.08 -0.02 0.02 0.02 33 8 0.00 -0.01 0.00 -0.02 -0.07 -0.01 0.00 0.00 0.00 34 1 -0.01 -0.02 0.04 -0.32 0.04 -0.09 0.01 0.01 -0.02 35 1 -0.02 -0.01 -0.02 0.00 0.06 -0.21 0.02 0.00 0.03 36 8 0.00 0.00 0.00 0.01 0.01 0.03 0.00 0.00 0.00 37 1 -0.02 -0.01 0.00 -0.19 -0.15 -0.30 0.01 0.01 0.03 38 1 -0.03 -0.01 0.02 -0.31 0.02 0.19 0.02 0.00 -0.01 39 1 0.01 -0.01 0.00 -0.04 -0.05 0.04 0.00 0.00 0.00 40 1 0.02 -0.02 -0.02 -0.02 -0.06 0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 984.0006 992.1801 1007.0805 Red. masses -- 1.3494 1.2880 1.8374 Frc consts -- 0.7698 0.7471 1.0980 IR Inten -- 0.1489 5.4852 15.8121 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.02 -0.01 4 6 0.00 0.00 0.00 0.01 0.01 -0.02 -0.02 0.02 -0.01 5 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 0.02 6 6 0.00 0.00 0.00 -0.07 -0.04 0.07 0.02 0.00 -0.02 7 6 0.00 0.00 0.00 0.06 0.02 -0.08 -0.01 0.00 0.00 8 6 0.00 0.00 0.00 -0.03 -0.01 0.03 0.01 0.00 0.01 9 1 0.00 0.00 0.00 0.19 0.10 -0.18 0.01 -0.02 0.00 10 1 0.00 0.01 -0.01 -0.45 -0.15 0.44 0.02 0.05 -0.07 11 1 -0.01 0.00 0.01 0.48 0.17 -0.46 -0.10 -0.04 0.10 12 6 0.01 0.00 0.00 0.01 0.00 0.00 0.09 -0.01 -0.07 13 7 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 -0.05 0.03 14 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.03 0.02 15 6 -0.06 0.03 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.07 -0.03 -0.03 0.00 0.00 -0.01 -0.02 0.02 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.08 0.04 0.04 0.00 0.01 0.01 0.02 0.02 0.02 19 6 0.08 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.46 0.17 0.21 0.00 0.01 0.01 0.01 0.03 0.01 21 1 0.48 -0.17 -0.24 0.01 0.01 0.00 0.03 0.03 0.02 22 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.00 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 24 1 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.05 -0.01 25 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.03 26 1 -0.39 0.13 0.18 0.00 0.01 -0.01 0.02 0.02 -0.05 27 1 0.33 -0.12 -0.20 0.00 0.00 -0.01 -0.04 0.01 0.02 28 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.07 0.01 0.07 29 6 0.00 0.00 0.00 0.01 0.02 0.00 0.06 0.15 -0.02 30 1 0.00 0.00 0.00 0.05 -0.02 -0.03 0.53 -0.18 -0.30 31 1 0.00 0.00 0.00 -0.05 -0.01 0.03 -0.48 -0.12 0.25 32 1 0.00 0.00 0.00 0.03 -0.02 -0.03 0.21 -0.22 -0.22 33 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.07 0.01 34 1 0.01 0.00 0.00 0.02 -0.01 0.01 0.13 0.00 -0.07 35 1 0.01 0.00 0.00 -0.01 0.00 -0.01 0.09 0.01 -0.03 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 0.00 0.01 0.00 0.01 0.02 0.03 0.02 0.04 38 1 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.03 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 52 53 54 A A A Frequencies -- 1022.6299 1034.4963 1057.8911 Red. masses -- 1.3879 3.2923 2.3201 Frc consts -- 0.8552 2.0759 1.5298 IR Inten -- 0.1791 15.0767 0.4022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.05 -0.02 -0.03 2 8 0.00 0.00 0.00 -0.03 -0.01 0.02 -0.04 0.00 0.03 3 6 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.04 -0.01 4 6 0.00 0.00 0.00 -0.03 0.03 -0.01 -0.03 0.02 -0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.03 -0.03 6 6 0.00 0.00 0.00 -0.02 0.05 0.01 -0.03 0.07 0.01 7 6 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.02 0.02 8 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.04 -0.05 0.03 9 1 0.00 0.01 0.00 0.04 -0.12 -0.04 0.05 -0.22 -0.07 10 1 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 0.05 11 1 0.00 0.00 0.00 0.03 0.07 -0.01 -0.02 0.09 -0.06 12 6 0.00 0.01 0.00 -0.02 -0.12 0.01 -0.02 -0.12 0.00 13 7 -0.01 0.00 -0.01 0.03 0.07 0.00 0.02 0.13 0.01 14 6 0.01 0.00 0.03 0.05 0.11 -0.03 0.04 0.08 -0.03 15 6 -0.02 -0.03 -0.01 -0.09 -0.04 -0.13 0.06 0.03 0.12 16 6 -0.03 -0.01 -0.06 0.08 -0.04 0.19 -0.03 -0.03 -0.03 17 6 0.03 0.00 0.04 0.01 0.04 0.00 0.00 -0.01 0.00 18 6 -0.02 0.00 -0.04 -0.11 -0.08 -0.19 0.01 -0.03 0.04 19 6 0.00 0.02 -0.03 0.06 0.00 0.14 -0.06 0.01 -0.11 20 1 0.06 0.14 0.00 0.21 0.23 0.20 -0.18 -0.28 -0.22 21 1 -0.03 0.01 -0.05 -0.15 0.11 -0.31 0.01 -0.20 0.18 22 6 0.06 0.02 0.13 0.01 -0.02 0.02 0.01 0.01 0.00 23 1 -0.17 -0.13 -0.20 -0.02 -0.01 -0.03 0.00 0.01 -0.01 24 1 -0.18 -0.55 -0.08 -0.05 -0.11 0.01 0.00 0.00 -0.01 25 1 0.08 0.62 -0.27 -0.02 0.03 -0.01 0.01 0.04 -0.01 26 1 -0.02 -0.04 -0.08 0.17 0.17 0.27 -0.15 -0.26 -0.09 27 1 0.00 -0.15 0.08 -0.07 0.13 -0.29 0.12 -0.20 0.27 28 6 0.01 0.00 -0.01 -0.04 0.00 0.03 -0.07 0.01 0.02 29 6 -0.01 -0.01 0.00 0.03 0.02 -0.01 0.05 -0.01 -0.01 30 1 -0.05 0.02 0.03 0.11 -0.01 -0.08 0.05 0.04 -0.08 31 1 0.04 0.01 -0.02 -0.02 0.00 -0.02 0.12 0.03 -0.12 32 1 -0.01 0.02 0.02 0.03 -0.02 -0.03 -0.04 0.02 0.02 33 8 0.00 0.01 0.00 -0.01 -0.05 0.00 -0.01 -0.06 -0.01 34 1 0.01 -0.01 0.02 -0.12 0.17 -0.20 -0.22 0.18 -0.21 35 1 -0.01 0.00 -0.02 0.15 -0.03 0.32 0.28 -0.04 0.31 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 1 -0.01 0.00 -0.01 0.06 0.04 0.07 0.05 0.05 0.07 38 1 -0.01 0.00 0.00 0.07 -0.01 -0.04 0.08 -0.01 -0.05 39 1 0.00 0.00 0.00 0.02 0.01 -0.01 0.03 0.01 -0.02 40 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 -0.01 55 56 57 A A A Frequencies -- 1063.8805 1077.0794 1113.7324 Red. masses -- 1.7555 1.5350 1.8322 Frc consts -- 1.1707 1.0492 1.3390 IR Inten -- 5.1081 9.4920 18.9283 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.09 -0.08 0.05 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.07 -0.05 8 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.08 0.11 -0.04 9 1 0.01 -0.03 -0.01 0.00 0.00 0.00 -0.08 0.66 0.23 10 1 0.01 0.00 0.01 0.00 0.00 0.00 0.02 -0.12 -0.05 11 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.37 0.00 0.39 12 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 0.02 13 7 -0.02 0.02 -0.02 0.00 0.00 0.00 0.07 0.02 -0.04 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.07 -0.02 15 6 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.01 0.02 16 6 0.00 0.00 0.00 0.03 -0.01 -0.02 0.00 -0.02 0.02 17 6 0.00 0.00 0.00 -0.12 0.05 0.06 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.04 -0.01 -0.01 -0.01 -0.02 -0.01 19 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.02 20 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.09 -0.11 -0.05 21 1 0.00 -0.02 0.01 -0.16 0.06 0.09 -0.01 -0.05 0.01 22 6 0.00 0.00 0.00 0.13 -0.06 -0.06 0.00 0.00 0.00 23 1 0.00 -0.02 0.01 0.07 0.68 -0.14 0.00 0.00 -0.01 24 1 0.01 0.02 -0.01 -0.29 -0.31 0.28 0.00 -0.01 0.00 25 1 0.01 -0.01 0.00 -0.35 -0.11 0.11 0.00 0.01 -0.01 26 1 0.00 -0.01 0.00 -0.14 0.05 0.06 -0.04 -0.10 0.00 27 1 0.01 -0.03 0.04 0.00 -0.01 0.02 0.01 -0.06 0.10 28 6 0.10 -0.04 0.16 0.00 0.00 0.00 0.01 -0.01 0.00 29 6 -0.10 0.02 -0.13 0.00 0.00 0.00 -0.01 0.04 0.01 30 1 -0.30 -0.14 0.44 0.00 -0.01 0.01 0.08 -0.05 -0.02 31 1 0.07 0.01 0.35 -0.01 0.00 0.01 -0.13 -0.02 0.08 32 1 0.63 0.06 -0.28 0.01 0.00 -0.01 0.03 -0.05 -0.04 33 8 -0.02 0.01 -0.03 0.00 0.00 0.00 -0.01 -0.02 0.00 34 1 -0.03 0.03 -0.04 0.01 0.00 0.00 -0.02 0.05 -0.07 35 1 0.04 0.00 0.04 0.00 0.00 0.00 -0.08 -0.01 0.15 36 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 37 1 0.01 0.01 0.01 0.00 0.00 0.00 0.02 0.00 0.02 38 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 39 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.02 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 1118.2295 1135.3892 1137.7622 Red. masses -- 4.1761 1.7237 1.8019 Frc consts -- 3.0767 1.3092 1.3743 IR Inten -- 103.9147 33.6251 13.0394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.05 0.14 -0.07 0.01 0.04 -0.07 0.01 0.04 2 8 0.22 -0.07 -0.11 0.07 -0.03 -0.04 0.07 -0.03 -0.03 3 6 0.00 -0.08 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 4 6 -0.05 0.06 -0.02 -0.03 0.04 -0.02 -0.03 0.04 -0.02 5 6 -0.06 0.06 -0.05 -0.02 0.02 -0.01 -0.01 0.02 -0.01 6 6 -0.04 -0.01 -0.03 0.03 -0.03 0.02 0.03 -0.02 0.02 7 6 0.02 0.10 0.05 -0.01 0.01 -0.01 -0.01 0.01 -0.01 8 6 0.06 -0.06 0.03 0.00 0.01 0.00 0.00 0.01 0.00 9 1 0.02 -0.33 -0.05 -0.01 0.12 0.07 -0.01 0.11 0.07 10 1 -0.17 0.33 -0.05 -0.09 0.10 -0.06 -0.09 0.11 -0.06 11 1 -0.12 -0.03 -0.15 0.12 0.01 0.13 0.11 0.00 0.12 12 6 -0.07 -0.03 0.12 0.06 -0.04 -0.04 0.08 -0.04 -0.05 13 7 0.13 -0.01 -0.10 -0.07 0.02 0.05 -0.08 0.02 0.07 14 6 0.00 0.09 -0.02 0.02 -0.03 0.02 0.00 -0.04 -0.01 15 6 0.02 0.01 0.02 -0.03 -0.05 -0.01 0.01 0.04 0.00 16 6 0.00 -0.03 0.03 0.01 0.06 -0.04 -0.01 -0.04 0.02 17 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 0.00 -0.02 18 6 -0.02 -0.02 -0.01 -0.02 -0.05 0.01 0.03 0.06 0.00 19 6 0.00 0.00 -0.02 0.00 0.05 -0.03 -0.01 -0.05 0.04 20 1 -0.14 -0.13 -0.05 0.22 0.41 0.07 -0.12 -0.35 -0.05 21 1 -0.01 -0.04 -0.01 -0.01 -0.34 0.24 0.02 0.36 -0.23 22 6 0.00 0.01 0.01 -0.01 0.00 -0.03 0.01 0.00 0.02 23 1 -0.01 -0.01 -0.01 0.03 0.02 0.04 -0.03 -0.01 -0.03 24 1 0.00 -0.02 -0.01 0.03 0.10 0.01 -0.02 -0.08 -0.01 25 1 0.01 0.03 -0.01 -0.01 -0.10 0.04 0.00 0.08 -0.03 26 1 -0.04 -0.12 0.01 0.16 0.38 0.06 -0.14 -0.33 -0.07 27 1 -0.01 -0.07 0.12 0.02 -0.32 0.17 0.01 0.38 -0.28 28 6 0.06 -0.04 -0.03 -0.05 0.03 0.03 -0.05 0.03 0.04 29 6 -0.04 0.08 0.03 0.03 -0.05 -0.02 0.03 -0.05 -0.03 30 1 0.17 -0.10 -0.04 -0.08 0.06 0.00 -0.10 0.06 0.02 31 1 -0.33 -0.06 0.19 0.20 0.04 -0.12 0.23 0.05 -0.12 32 1 0.02 -0.13 -0.07 0.00 0.08 0.03 0.02 0.09 0.03 33 8 -0.02 -0.02 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 34 1 0.05 -0.02 0.09 0.06 0.04 -0.10 0.06 0.04 -0.10 35 1 -0.14 -0.03 0.09 0.18 -0.01 0.09 0.20 -0.01 0.07 36 8 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 37 1 0.05 0.04 0.08 0.06 0.05 0.09 0.06 0.05 0.09 38 1 -0.21 0.04 0.11 -0.04 0.01 0.02 -0.04 0.01 0.02 39 1 -0.12 -0.02 0.06 -0.05 0.01 0.03 -0.05 0.01 0.02 40 1 -0.16 0.00 0.10 -0.06 0.01 0.04 -0.06 0.01 0.04 61 62 63 A A A Frequencies -- 1194.8432 1198.1124 1202.1887 Red. masses -- 1.1884 1.2667 1.1210 Frc consts -- 0.9997 1.0713 0.9545 IR Inten -- 11.9933 2.0512 0.2706 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 -0.07 0.00 -0.11 0.00 0.00 0.00 2 8 -0.03 0.01 0.01 0.03 0.00 0.05 0.00 0.00 0.00 3 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 -0.39 -0.20 0.01 -0.01 -0.01 0.00 0.00 0.00 10 1 -0.45 0.49 -0.26 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.32 0.09 0.36 0.00 0.00 0.00 0.02 0.01 0.03 12 6 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 14 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.04 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.01 20 1 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.23 0.43 0.13 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.35 0.30 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.22 -0.44 -0.14 27 1 0.00 -0.02 0.02 0.00 0.01 -0.01 -0.03 0.40 -0.31 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 31 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 34 1 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.04 0.01 0.00 35 1 -0.07 0.02 -0.01 0.00 0.00 0.00 0.03 -0.01 0.00 36 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.07 -0.07 -0.11 0.02 0.01 0.01 0.00 0.00 0.00 38 1 -0.05 0.00 0.03 0.12 0.03 0.26 0.00 0.00 0.00 39 1 0.04 -0.03 -0.01 -0.44 0.01 0.48 0.00 0.00 -0.01 40 1 0.03 -0.03 -0.03 0.65 -0.02 -0.19 -0.01 0.00 0.00 64 65 66 A A A Frequencies -- 1225.1203 1250.8226 1262.0385 Red. masses -- 1.4447 1.7312 2.1820 Frc consts -- 1.2776 1.5959 2.0476 IR Inten -- 5.5844 23.0817 12.6147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.14 0.03 0.00 -0.02 0.00 0.00 0.01 0.00 2 8 0.04 0.06 -0.03 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 -0.03 0.05 0.03 -0.01 -0.01 -0.01 0.02 0.01 0.02 4 6 0.01 -0.02 -0.01 0.02 0.00 0.02 -0.03 0.00 -0.02 5 6 0.02 -0.02 0.01 0.02 0.05 0.04 -0.02 -0.07 -0.05 6 6 0.00 0.01 0.01 -0.01 -0.03 -0.02 0.01 0.04 0.02 7 6 -0.01 -0.02 -0.02 0.01 -0.02 0.00 -0.01 0.02 0.00 8 6 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 9 1 -0.03 -0.14 -0.06 0.00 -0.03 -0.02 0.00 0.02 0.01 10 1 0.00 -0.04 -0.01 -0.05 0.04 -0.03 0.07 -0.07 0.04 11 1 0.07 0.04 0.08 -0.15 -0.08 -0.17 0.17 0.09 0.19 12 6 -0.01 0.01 0.00 0.02 -0.02 -0.03 -0.01 0.04 0.03 13 7 0.00 0.00 0.00 -0.03 -0.03 0.02 0.01 0.01 -0.02 14 6 0.00 -0.01 0.00 0.04 0.08 -0.02 -0.03 -0.07 0.02 15 6 0.00 0.00 0.00 -0.03 -0.02 -0.04 -0.04 -0.07 -0.03 16 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.06 -0.03 17 6 0.00 0.00 0.00 0.05 0.16 -0.03 0.06 0.20 -0.05 18 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.02 0.06 0.00 19 6 0.00 0.00 0.00 0.01 -0.02 0.04 0.01 -0.06 0.06 20 1 0.00 0.00 0.00 -0.09 -0.21 -0.02 -0.03 -0.15 0.05 21 1 0.00 0.02 -0.01 0.00 -0.30 0.23 0.03 -0.11 0.15 22 6 0.00 0.00 0.00 -0.02 -0.06 0.01 -0.03 -0.08 0.02 23 1 0.00 0.00 0.00 -0.02 -0.13 0.02 -0.03 -0.16 0.02 24 1 0.00 0.00 0.00 -0.06 -0.14 0.01 -0.08 -0.17 0.02 25 1 0.00 0.00 0.00 -0.03 -0.16 0.07 -0.04 -0.18 0.08 26 1 0.01 0.02 0.00 -0.15 -0.30 -0.09 -0.08 -0.12 -0.09 27 1 0.00 0.00 0.00 -0.01 -0.21 0.10 -0.05 -0.17 0.04 28 6 0.01 -0.01 -0.01 -0.04 0.03 0.03 0.05 -0.03 -0.04 29 6 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.02 0.01 30 1 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 -0.01 0.03 31 1 -0.02 -0.01 0.01 0.09 0.02 -0.05 -0.11 -0.03 0.05 32 1 -0.01 -0.01 0.00 0.03 0.04 0.01 -0.05 -0.03 0.00 33 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 34 1 -0.08 0.00 0.01 0.39 -0.04 -0.06 -0.46 0.03 0.08 35 1 0.01 0.00 -0.03 -0.49 0.06 0.07 0.55 -0.07 -0.11 36 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 37 1 -0.03 -0.02 -0.03 -0.05 -0.05 -0.07 0.07 0.07 0.10 38 1 0.64 -0.01 -0.37 0.07 0.00 -0.03 -0.06 0.00 0.03 39 1 -0.33 0.28 0.08 -0.03 0.03 0.01 0.03 -0.02 -0.01 40 1 -0.19 0.31 0.21 -0.01 0.03 0.02 0.00 -0.03 -0.01 67 68 69 A A A Frequencies -- 1268.3098 1291.0490 1322.5315 Red. masses -- 1.8969 4.6873 1.9152 Frc consts -- 1.7978 4.6031 1.9737 IR Inten -- 5.6606 106.2093 79.8868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 -0.05 -0.03 -0.03 0.03 0.02 2 8 0.01 0.01 0.00 -0.08 0.15 0.02 0.03 -0.08 -0.02 3 6 -0.02 -0.02 -0.03 0.22 -0.22 0.13 0.07 0.14 0.11 4 6 -0.07 0.00 -0.06 0.05 0.21 0.13 0.01 0.02 0.02 5 6 0.16 -0.08 0.13 -0.07 0.03 -0.06 0.03 -0.07 0.01 6 6 0.05 0.01 0.05 0.04 -0.07 0.02 0.01 -0.02 0.00 7 6 -0.04 0.00 -0.04 -0.01 0.11 0.03 -0.06 -0.01 -0.06 8 6 0.03 -0.06 0.01 -0.07 -0.12 -0.11 -0.04 0.06 -0.02 9 1 0.05 0.27 0.16 -0.06 -0.08 -0.09 -0.08 -0.50 -0.27 10 1 -0.23 0.22 -0.15 0.03 0.07 0.05 0.26 -0.39 0.11 11 1 -0.26 -0.11 -0.29 -0.22 -0.16 -0.28 0.11 0.01 0.11 12 6 -0.05 0.02 -0.05 -0.01 -0.01 0.02 0.01 0.02 -0.01 13 7 -0.01 0.00 0.00 0.02 0.01 -0.01 -0.02 -0.03 0.01 14 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.02 0.04 -0.01 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.01 0.00 0.00 0.01 0.02 0.01 -0.02 -0.03 -0.02 21 1 0.00 -0.01 0.01 0.00 0.03 -0.02 -0.01 -0.05 0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 26 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.01 27 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 28 6 0.02 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 29 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 31 1 -0.04 -0.01 0.02 0.02 0.01 -0.01 0.00 0.00 0.00 32 1 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 34 1 -0.29 0.07 -0.06 0.15 -0.02 0.02 0.04 -0.04 0.03 35 1 -0.23 0.04 -0.08 0.19 -0.02 0.04 -0.25 0.04 -0.03 36 8 -0.01 0.03 -0.01 -0.10 -0.09 -0.13 -0.05 -0.01 -0.05 37 1 0.31 0.28 0.44 0.34 0.22 0.39 0.24 0.21 0.35 38 1 -0.03 0.00 0.00 0.08 -0.03 -0.02 -0.07 0.02 0.04 39 1 -0.01 0.02 0.01 -0.17 0.16 0.10 0.08 -0.09 -0.02 40 1 -0.04 0.01 0.01 -0.14 0.16 0.07 0.03 -0.09 -0.04 70 71 72 A A A Frequencies -- 1326.0261 1335.1685 1342.2591 Red. masses -- 1.7244 2.8905 5.0182 Frc consts -- 1.7865 3.0359 5.3268 IR Inten -- 52.2568 124.8739 2.0241 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 2 8 -0.01 0.02 0.00 0.02 -0.04 -0.01 0.00 -0.01 0.00 3 6 0.02 -0.03 0.00 -0.05 0.07 -0.02 -0.01 0.01 0.00 4 6 -0.02 -0.01 -0.02 0.07 0.03 0.08 0.02 0.01 0.02 5 6 -0.03 -0.02 -0.03 0.08 0.09 0.09 0.02 0.02 0.02 6 6 0.00 0.01 0.01 -0.01 -0.05 -0.02 0.00 -0.01 0.00 7 6 0.00 0.02 0.01 0.01 -0.08 -0.02 0.00 -0.02 0.00 8 6 0.01 -0.02 0.00 -0.02 0.07 0.01 -0.01 0.02 0.00 9 1 0.01 0.07 0.04 -0.04 -0.19 -0.11 -0.01 -0.04 -0.02 10 1 0.02 0.00 0.02 -0.09 0.03 -0.08 -0.03 0.01 -0.02 11 1 0.05 0.03 0.06 -0.18 -0.12 -0.23 -0.05 -0.03 -0.06 12 6 0.05 0.01 0.00 -0.12 -0.02 0.00 -0.03 0.00 0.00 13 7 -0.06 -0.02 0.02 0.12 0.09 -0.08 0.02 0.03 -0.02 14 6 0.10 0.06 0.13 -0.03 -0.12 0.11 0.08 -0.01 0.21 15 6 -0.01 0.01 -0.02 -0.01 -0.07 0.03 -0.01 0.17 -0.17 16 6 -0.04 -0.08 -0.02 -0.02 0.00 -0.05 -0.09 -0.14 -0.07 17 6 -0.01 -0.02 0.00 -0.01 0.03 -0.05 0.15 0.02 0.30 18 6 -0.02 0.04 -0.07 0.02 0.06 0.00 0.00 0.13 -0.13 19 6 0.00 0.03 -0.02 0.00 -0.02 0.00 -0.13 -0.20 -0.09 20 1 -0.22 -0.40 -0.16 -0.10 -0.16 -0.02 0.17 0.35 0.07 21 1 -0.02 -0.45 0.32 0.02 -0.14 0.17 -0.01 0.23 -0.21 22 6 0.01 0.01 0.01 0.00 -0.01 0.02 -0.04 0.00 -0.07 23 1 -0.01 0.00 -0.02 -0.03 -0.03 -0.03 0.16 0.05 0.20 24 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.01 0.02 0.23 0.08 25 1 0.00 0.03 -0.01 -0.02 0.02 0.00 0.01 -0.22 0.07 26 1 0.19 0.36 0.10 0.19 0.42 0.06 -0.11 -0.18 -0.08 27 1 -0.01 0.32 -0.28 -0.04 0.35 -0.30 -0.02 -0.29 0.22 28 6 0.05 -0.03 -0.04 -0.07 0.05 0.07 0.00 0.00 0.00 29 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 30 1 -0.02 -0.02 0.06 0.05 0.01 -0.09 0.00 -0.01 0.00 31 1 -0.08 -0.03 0.05 0.13 0.05 -0.05 0.00 0.00 0.01 32 1 -0.07 -0.03 0.00 0.12 0.05 -0.01 0.00 -0.01 -0.01 33 8 -0.01 0.01 0.01 0.00 -0.03 -0.01 0.00 -0.01 0.00 34 1 -0.06 -0.03 0.05 0.08 0.11 -0.13 -0.01 0.04 -0.04 35 1 -0.04 0.02 0.01 0.23 -0.05 0.01 0.07 -0.01 0.00 36 8 0.01 0.01 0.01 -0.02 -0.04 -0.04 -0.01 -0.01 -0.01 37 1 -0.01 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 39 1 -0.01 0.02 0.01 0.03 -0.04 -0.01 0.01 -0.01 0.00 40 1 -0.01 0.01 0.01 0.03 -0.03 -0.01 0.01 -0.01 0.00 73 74 75 A A A Frequencies -- 1356.6730 1402.2707 1405.4319 Red. masses -- 2.6578 1.3838 2.1046 Frc consts -- 2.8822 1.6032 2.4493 IR Inten -- 31.0175 9.9191 50.1439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 2 8 0.01 -0.03 -0.01 0.00 0.01 0.00 -0.01 0.04 0.00 3 6 -0.04 0.04 -0.02 -0.01 -0.01 -0.01 -0.05 -0.10 -0.08 4 6 0.08 0.06 0.10 0.00 -0.04 -0.01 0.07 -0.11 0.04 5 6 0.04 0.13 0.07 0.04 -0.02 0.00 -0.01 0.03 0.01 6 6 -0.01 -0.06 -0.03 -0.01 0.01 0.00 -0.12 0.00 -0.12 7 6 0.03 -0.08 0.00 0.00 0.00 0.00 0.08 -0.04 0.07 8 6 -0.02 0.07 0.00 0.01 0.00 0.01 0.02 0.09 0.05 9 1 -0.04 -0.12 -0.09 0.01 0.00 0.01 0.02 -0.07 -0.02 10 1 -0.11 0.08 -0.08 -0.01 0.01 -0.01 0.00 0.06 0.02 11 1 -0.20 -0.12 -0.26 0.05 0.04 0.04 0.29 0.14 0.34 12 6 0.03 -0.01 -0.05 -0.13 0.03 -0.01 0.04 0.00 0.01 13 7 -0.12 0.00 0.09 -0.01 -0.05 0.04 0.00 0.00 -0.01 14 6 0.03 0.05 -0.05 0.01 0.04 -0.01 0.00 0.00 0.00 15 6 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 16 6 0.01 0.00 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 17 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 -0.01 -0.03 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 6 0.01 0.04 0.01 0.01 0.02 0.00 0.00 0.00 0.00 20 1 0.01 -0.03 -0.02 -0.04 -0.05 -0.02 0.01 0.01 0.00 21 1 -0.01 -0.03 -0.01 -0.01 -0.05 0.02 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 24 1 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 25 1 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 26 1 -0.06 -0.14 -0.01 -0.02 -0.06 0.00 0.00 0.01 0.00 27 1 0.03 -0.09 0.06 0.00 -0.05 0.05 0.00 0.00 0.00 28 6 0.12 -0.09 -0.11 0.01 0.01 0.00 0.00 0.00 0.00 29 6 0.02 0.03 0.00 0.02 0.00 -0.02 -0.01 0.00 0.01 30 1 -0.10 -0.02 0.22 -0.06 0.01 0.09 0.02 0.00 -0.03 31 1 -0.28 -0.11 0.14 -0.07 -0.05 0.08 0.03 0.02 -0.03 32 1 -0.26 -0.10 0.01 -0.11 0.02 0.02 0.04 0.00 -0.01 33 8 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.42 0.03 -0.02 0.71 -0.02 -0.07 -0.18 -0.01 0.04 35 1 0.44 0.00 0.11 0.57 -0.08 -0.15 -0.14 0.03 0.03 36 8 -0.02 -0.06 -0.04 0.00 0.02 0.00 -0.04 0.03 -0.04 37 1 -0.05 -0.08 -0.09 0.10 0.10 0.15 0.40 0.34 0.54 38 1 0.03 0.01 -0.01 -0.01 0.00 0.00 -0.09 -0.03 0.05 39 1 0.02 -0.03 0.00 -0.01 0.01 0.00 -0.08 0.07 0.06 40 1 0.02 -0.02 -0.01 -0.01 0.00 0.00 -0.10 0.07 0.03 76 77 78 A A A Frequencies -- 1415.1678 1443.9623 1454.4240 Red. masses -- 1.4240 1.2762 2.6152 Frc consts -- 1.6803 1.5678 3.2594 IR Inten -- 11.4588 1.2035 219.5443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 4 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.02 5 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 0.03 -0.02 0.02 0.00 0.00 0.00 0.02 -0.03 0.01 11 1 0.03 0.01 0.04 0.00 0.00 0.00 0.03 0.01 0.01 12 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.04 13 7 0.02 0.09 0.00 0.00 0.00 0.00 -0.05 0.21 0.07 14 6 -0.01 -0.05 0.01 0.00 0.00 0.00 0.02 -0.06 0.04 15 6 0.00 -0.03 0.02 0.00 0.00 -0.01 -0.02 -0.08 0.03 16 6 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 0.05 -0.04 17 6 0.01 0.02 -0.01 0.01 0.03 -0.01 0.03 0.04 0.02 18 6 0.01 0.01 0.01 0.00 0.01 -0.01 -0.01 -0.05 0.03 19 6 -0.01 -0.02 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.02 20 1 0.04 0.06 0.02 -0.01 -0.02 0.01 0.01 0.02 -0.03 21 1 0.01 0.07 -0.04 0.00 -0.05 0.04 0.00 0.17 -0.15 22 6 0.00 0.00 0.00 -0.05 -0.14 0.04 -0.02 -0.02 -0.01 23 1 0.00 -0.03 0.00 -0.06 0.61 -0.03 0.04 0.04 0.07 24 1 -0.02 -0.02 0.01 0.39 0.38 -0.10 0.00 0.04 0.03 25 1 -0.01 -0.02 0.02 0.18 0.37 -0.34 0.05 -0.01 -0.03 26 1 0.02 0.06 -0.01 -0.02 -0.04 -0.01 -0.03 -0.01 -0.07 27 1 0.00 0.05 -0.06 -0.01 -0.03 0.02 -0.02 0.12 -0.17 28 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.13 -0.11 -0.12 29 6 0.11 0.01 -0.08 0.01 0.00 -0.01 -0.08 0.04 0.07 30 1 -0.28 0.07 0.44 -0.01 0.01 0.01 0.18 -0.18 -0.05 31 1 -0.35 -0.23 0.31 -0.01 -0.01 0.02 0.08 0.15 -0.25 32 1 -0.52 0.05 0.10 -0.02 0.01 0.01 0.18 -0.32 -0.16 33 8 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 34 1 0.15 0.00 -0.03 -0.02 0.01 0.00 0.54 -0.16 0.01 35 1 -0.30 0.03 0.06 -0.01 0.00 0.00 -0.20 0.08 0.24 36 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 37 1 0.01 0.02 0.02 0.00 0.00 -0.01 0.02 0.03 0.05 38 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.01 39 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 40 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 79 80 81 A A A Frequencies -- 1467.4947 1496.2440 1499.2162 Red. masses -- 2.6870 1.0728 1.1794 Frc consts -- 3.4094 1.4150 1.5619 IR Inten -- 21.5179 2.7368 45.0219 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.03 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 9 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.09 -0.05 10 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.03 12 6 0.00 -0.01 -0.01 -0.01 0.01 -0.03 0.02 -0.03 0.05 13 7 -0.01 0.06 0.04 0.00 0.02 0.00 -0.02 0.02 0.02 14 6 -0.05 -0.02 -0.11 0.00 -0.01 0.00 0.00 -0.01 0.00 15 6 0.05 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 -0.14 0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.06 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.04 -0.15 0.06 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.20 0.25 0.20 0.01 0.01 0.01 0.00 0.00 0.00 21 1 0.07 -0.18 0.30 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.03 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.21 -0.03 -0.29 -0.01 0.00 -0.02 -0.01 0.00 -0.01 24 1 0.11 -0.09 -0.18 0.01 0.00 -0.01 0.01 0.00 -0.01 25 1 -0.13 0.02 0.08 -0.01 -0.01 0.01 -0.01 0.00 0.00 26 1 0.21 0.28 0.19 0.01 0.01 0.01 0.00 0.00 0.00 27 1 0.08 -0.17 0.26 0.00 0.00 0.00 0.00 -0.01 0.00 28 6 0.03 -0.03 -0.03 0.03 -0.01 -0.01 0.03 -0.01 -0.02 29 6 -0.02 0.02 0.02 0.01 -0.04 0.02 0.00 -0.01 0.02 30 1 0.04 -0.08 0.06 -0.18 0.47 -0.38 -0.10 0.21 -0.13 31 1 0.02 0.05 -0.14 -0.34 -0.18 0.08 -0.18 -0.07 -0.08 32 1 0.02 -0.19 -0.08 0.32 0.39 0.11 0.17 0.07 0.00 33 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 34 1 0.16 -0.06 0.01 0.04 -0.23 0.16 0.03 0.44 -0.32 35 1 -0.05 0.03 0.09 0.02 0.10 0.26 -0.08 -0.19 -0.45 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 37 1 0.00 0.01 0.01 0.01 0.01 0.01 -0.04 -0.03 -0.05 38 1 0.00 0.00 0.00 0.03 0.01 -0.03 -0.25 -0.07 0.23 39 1 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.15 0.14 0.11 40 1 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.21 0.21 0.08 82 83 84 A A A Frequencies -- 1502.5972 1513.2683 1522.5423 Red. masses -- 1.1780 1.1005 1.0501 Frc consts -- 1.5670 1.4849 1.4342 IR Inten -- 11.1148 22.3337 9.5289 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.03 2 8 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.02 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.08 -0.03 0.00 -0.01 0.00 -0.01 0.02 0.01 10 1 0.04 -0.07 0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 11 1 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 0.01 -0.04 0.01 -0.01 0.01 0.00 0.00 0.00 13 7 0.01 -0.02 -0.01 -0.01 0.03 0.02 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 23 1 0.00 0.00 0.00 -0.04 0.00 -0.05 0.07 0.19 0.12 24 1 0.00 0.00 0.01 0.03 0.00 -0.04 -0.04 -0.25 -0.21 25 1 0.00 0.01 0.00 -0.03 -0.02 0.02 0.37 -0.17 0.02 26 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.01 27 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 28 6 -0.02 0.01 0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 29 6 0.00 0.00 -0.01 -0.04 -0.02 -0.03 0.00 0.00 0.00 30 1 0.07 -0.12 0.04 0.30 -0.22 -0.25 0.00 0.00 0.00 31 1 0.11 0.03 0.10 0.31 0.04 0.61 0.00 0.00 0.01 32 1 -0.10 0.02 0.02 -0.14 0.47 0.22 0.00 0.00 0.00 33 8 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 34 1 -0.05 -0.30 0.21 0.04 0.09 -0.07 0.01 0.00 0.00 35 1 0.10 0.12 0.33 -0.04 -0.04 -0.09 0.00 0.00 0.00 36 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.06 -0.05 -0.08 0.01 0.01 0.01 0.01 0.01 0.02 38 1 -0.38 -0.11 0.35 0.02 0.01 -0.02 0.34 0.06 0.47 39 1 -0.23 0.22 0.17 0.01 -0.01 -0.01 0.25 -0.34 -0.11 40 1 -0.32 0.32 0.13 0.02 -0.02 -0.01 -0.06 0.35 0.11 85 86 87 A A A Frequencies -- 1522.7245 1526.9580 1541.3787 Red. masses -- 1.0505 1.1140 1.0698 Frc consts -- 1.4351 1.5303 1.4975 IR Inten -- 5.0154 7.7521 4.6743 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.00 0.00 0.00 0.03 0.04 -0.03 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 9 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.01 10 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 14 6 0.00 0.00 -0.01 -0.02 0.00 -0.04 0.00 0.00 0.00 15 6 0.00 0.01 0.00 0.01 0.01 0.02 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 17 6 -0.02 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 20 1 0.00 0.01 0.01 0.02 0.01 0.04 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 -0.08 0.08 0.00 0.00 0.00 22 6 -0.04 0.03 0.01 -0.01 -0.02 -0.04 0.00 0.00 0.00 23 1 0.11 0.27 0.18 0.37 -0.10 0.52 0.00 0.00 0.00 24 1 -0.06 -0.35 -0.29 -0.34 0.03 0.48 0.00 0.00 0.00 25 1 0.53 -0.24 0.03 0.17 0.30 -0.28 0.00 0.00 0.00 26 1 0.01 0.03 0.01 0.04 0.06 0.03 0.00 0.00 0.00 27 1 0.00 0.00 0.01 0.02 0.00 0.03 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.02 -0.01 -0.03 0.00 0.00 0.00 31 1 0.00 0.00 0.01 0.01 0.00 0.04 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.04 0.02 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.00 0.01 35 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 38 1 -0.24 -0.04 -0.33 0.00 0.00 0.00 0.19 0.06 -0.03 39 1 -0.18 0.24 0.08 0.00 0.00 0.00 -0.09 -0.38 0.58 40 1 0.04 -0.24 -0.08 0.00 0.00 0.00 -0.57 -0.35 -0.10 88 89 90 A A A Frequencies -- 1550.7454 1559.5310 1581.7777 Red. masses -- 2.8291 3.9699 3.1483 Frc consts -- 4.0085 5.6887 4.6411 IR Inten -- 34.6064 98.8764 93.3669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 2 8 -0.01 0.05 0.01 0.04 -0.05 0.00 0.00 0.00 0.00 3 6 -0.02 -0.15 -0.07 -0.16 0.13 -0.10 -0.01 0.01 -0.01 4 6 -0.06 0.06 -0.04 0.12 0.22 0.19 0.01 0.02 0.01 5 6 0.11 0.07 0.12 0.08 -0.19 0.01 0.01 -0.01 0.00 6 6 -0.02 -0.13 -0.07 -0.08 -0.01 -0.08 -0.01 0.00 -0.01 7 6 -0.14 0.17 -0.07 0.01 0.10 0.05 0.00 0.01 0.00 8 6 0.09 0.02 0.09 0.03 -0.17 -0.03 0.00 -0.01 0.00 9 1 0.10 -0.26 0.00 0.06 0.39 0.22 0.00 0.02 0.01 10 1 0.41 -0.45 0.23 0.10 0.03 0.10 0.01 0.00 0.01 11 1 0.26 -0.06 0.23 0.30 0.13 0.34 0.02 0.00 0.02 12 6 -0.03 -0.01 -0.03 -0.01 0.03 0.01 0.00 0.01 0.00 13 7 0.00 0.00 0.00 -0.01 0.02 0.01 -0.03 -0.09 0.01 14 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.06 0.20 -0.06 15 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 -0.09 0.13 16 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.08 -0.11 -0.08 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.06 0.18 -0.03 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.08 0.11 19 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.08 -0.10 -0.08 20 1 0.00 -0.01 0.00 -0.02 -0.03 0.00 0.17 0.37 0.05 21 1 0.00 -0.01 0.00 0.00 -0.03 0.02 0.03 0.37 -0.25 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.01 23 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 -0.02 0.00 24 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.02 25 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.02 0.00 26 1 0.00 -0.01 0.00 -0.01 -0.03 0.00 0.19 0.42 0.05 27 1 0.00 -0.01 0.00 0.00 -0.03 0.02 0.04 0.38 -0.23 28 6 0.01 0.00 0.00 0.02 -0.01 -0.01 0.00 0.01 0.00 29 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 0.03 -0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.01 32 1 0.00 -0.01 0.00 0.01 0.02 0.01 0.01 0.01 0.00 33 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 34 1 -0.11 0.05 -0.06 0.14 0.10 -0.06 -0.03 0.03 -0.01 35 1 0.07 -0.01 0.00 -0.22 -0.03 -0.22 0.08 -0.02 -0.07 36 8 0.02 -0.01 0.02 -0.03 -0.07 -0.05 0.00 -0.01 0.00 37 1 -0.11 -0.11 -0.16 -0.08 -0.10 -0.14 0.00 -0.01 -0.01 38 1 0.22 0.06 -0.09 -0.17 -0.06 0.13 -0.01 0.00 0.00 39 1 0.08 -0.20 0.07 -0.09 0.14 0.02 0.00 0.01 0.00 40 1 -0.02 -0.16 -0.06 -0.08 0.17 0.07 0.00 0.01 0.00 91 92 93 A A A Frequencies -- 1672.6552 1698.4771 1710.3047 Red. masses -- 6.8262 7.3036 6.6579 Frc consts -- 11.2523 12.4138 11.4745 IR Inten -- 4.8147 5.9077 5.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.13 -0.24 -0.21 0.00 -0.01 -0.01 4 6 0.00 0.00 0.00 0.02 0.23 0.10 0.00 0.02 0.00 5 6 0.00 0.00 0.00 -0.07 -0.29 -0.16 0.00 -0.02 -0.01 6 6 0.00 0.00 0.00 0.16 0.14 0.20 0.00 0.01 0.01 7 6 0.00 0.00 0.00 -0.03 -0.14 -0.08 0.00 -0.01 0.00 8 6 0.00 0.00 0.00 0.06 0.34 0.18 0.00 0.02 0.01 9 1 0.00 0.00 0.00 0.03 -0.43 -0.15 0.00 -0.02 -0.01 10 1 0.00 0.00 0.00 -0.09 -0.11 -0.12 -0.01 0.00 -0.01 11 1 0.00 0.00 0.00 -0.23 0.01 -0.22 -0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.01 0.03 0.02 -0.01 0.00 0.00 13 7 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.02 -0.03 0.01 14 6 0.17 0.04 0.33 0.00 -0.01 0.00 0.07 0.20 -0.03 15 6 -0.07 0.08 -0.22 0.00 0.02 -0.01 -0.05 -0.27 0.14 16 6 0.12 0.09 0.17 -0.01 -0.02 0.00 0.13 0.30 0.01 17 6 -0.17 -0.01 -0.34 0.00 0.01 0.00 -0.07 -0.22 0.05 18 6 0.07 -0.09 0.23 0.00 -0.02 0.01 0.05 0.28 -0.14 19 6 -0.13 -0.11 -0.18 0.01 0.02 0.00 -0.13 -0.29 -0.02 20 1 0.06 0.26 -0.09 -0.01 -0.01 -0.01 0.17 0.25 0.15 21 1 0.08 0.31 -0.08 0.00 0.02 -0.02 0.04 -0.21 0.27 22 6 0.01 0.00 0.03 0.00 0.00 0.00 0.01 0.04 -0.01 23 1 0.08 -0.04 0.13 0.00 0.00 0.00 0.00 0.04 -0.01 24 1 -0.15 -0.15 0.11 0.00 0.00 0.00 0.00 -0.01 -0.04 25 1 0.12 0.19 -0.13 0.00 0.00 0.00 0.03 0.00 0.01 26 1 -0.05 -0.23 0.09 0.01 0.02 0.01 -0.19 -0.28 -0.15 27 1 -0.08 -0.25 0.04 0.00 -0.01 0.02 -0.05 0.19 -0.26 28 6 0.00 0.02 0.00 -0.01 -0.01 0.00 0.03 0.03 -0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 31 1 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 32 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 34 1 -0.02 0.00 0.00 0.16 -0.04 0.05 0.01 0.00 0.00 35 1 0.02 0.00 0.00 -0.15 0.00 -0.09 0.02 -0.01 -0.02 36 8 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.03 -0.04 -0.08 -0.01 -0.01 -0.01 38 1 0.00 0.00 0.00 0.07 0.02 -0.04 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.04 -0.04 -0.05 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.07 -0.02 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1714.1366 1814.3600 3068.5903 Red. masses -- 6.6060 10.5165 1.0328 Frc consts -- 11.4362 20.3970 5.7299 IR Inten -- 11.6473 344.5681 45.3977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 0.04 2 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 -0.09 0.14 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.25 0.27 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.19 -0.16 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 6 6 -0.22 0.03 -0.19 0.01 0.01 0.01 0.00 0.00 0.00 7 6 0.21 -0.19 0.13 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 -0.09 0.13 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 9 1 -0.11 -0.06 -0.13 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 -0.16 0.24 -0.07 -0.01 0.01 -0.01 0.00 0.00 0.00 11 1 0.19 0.19 0.25 -0.06 -0.01 -0.02 0.00 0.00 0.00 12 6 -0.03 0.02 -0.02 0.02 0.02 -0.01 0.00 0.00 0.00 13 7 -0.01 0.00 0.00 -0.02 -0.07 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 -0.04 -0.02 0.00 0.00 0.00 15 6 0.00 0.01 0.00 0.01 0.03 -0.01 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 18 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.01 0.00 0.02 0.03 0.01 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.02 0.02 0.01 0.00 0.00 0.00 27 1 0.00 -0.01 0.01 0.01 -0.02 0.03 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.37 0.65 -0.09 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.05 -0.04 0.02 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.09 -0.08 0.17 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.22 0.12 -0.17 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.08 -0.11 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 -0.22 -0.40 0.05 0.00 0.00 0.00 34 1 0.06 -0.03 0.00 -0.13 -0.10 0.10 0.00 0.00 0.00 35 1 -0.05 0.02 -0.03 -0.04 0.08 0.09 0.00 0.00 0.00 36 8 0.04 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.25 -0.22 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.07 -0.40 0.00 39 1 0.01 -0.01 -0.03 0.00 0.00 0.00 0.40 0.25 0.26 40 1 0.05 -0.02 -0.01 0.00 0.00 0.00 -0.08 0.25 -0.69 97 98 99 A A A Frequencies -- 3083.8988 3097.0884 3131.1333 Red. masses -- 1.0373 1.0378 1.0605 Frc consts -- 5.8126 5.8653 6.1256 IR Inten -- 23.3892 2.1166 10.2613 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 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 -0.07 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.02 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.56 -0.03 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.39 0.25 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.10 0.26 0.41 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.03 0.02 -0.04 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.37 -0.32 -0.25 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.16 0.39 0.05 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.17 -0.28 0.63 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.51 0.64 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.54 0.17 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 3143.2961 3149.8035 3169.8602 Red. masses -- 1.1048 1.1003 1.1032 Frc consts -- 6.4315 6.4317 6.5312 IR Inten -- 26.6958 12.2629 11.2701 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.02 -0.02 22 6 0.00 0.00 0.00 -0.07 0.04 0.04 -0.05 -0.01 -0.08 23 1 0.00 0.00 0.00 0.59 -0.01 -0.41 -0.07 0.00 0.02 24 1 0.00 0.00 0.00 0.40 -0.26 0.30 0.45 -0.30 0.31 25 1 0.00 0.00 0.00 -0.10 -0.21 -0.33 0.16 0.41 0.63 26 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.14 0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.57 -0.37 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.06 0.22 -0.57 0.00 0.00 0.00 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 3171.9885 3185.7698 3192.5136 Red. masses -- 1.0995 1.1047 1.1059 Frc consts -- 6.5178 6.6059 6.6411 IR Inten -- 4.4380 22.9878 1.0383 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.09 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 10 1 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 -0.01 -0.09 -0.01 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.06 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.47 0.43 0.30 0.00 0.00 0.00 -0.01 -0.01 0.00 31 1 0.08 -0.21 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 32 1 0.14 -0.27 0.59 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.34 0.44 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.78 -0.26 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.15 0.89 0.01 0.00 0.01 0.00 39 1 0.00 0.00 0.00 0.26 0.15 0.17 0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.03 0.06 -0.21 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 3200.8380 3201.3089 3212.1451 Red. masses -- 1.0888 1.0889 1.1042 Frc consts -- 6.5723 6.5749 6.7125 IR Inten -- 11.4662 8.1328 7.3663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 16 6 -0.02 0.03 -0.06 -0.01 0.01 -0.03 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.01 0.02 -0.04 -0.04 -0.05 0.00 0.00 0.00 19 6 0.00 0.01 -0.02 0.01 -0.01 0.03 0.00 0.00 0.00 20 1 0.05 -0.08 0.18 -0.11 0.17 -0.38 0.01 -0.01 0.02 21 1 -0.16 -0.16 -0.20 0.44 0.44 0.54 0.01 0.01 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.01 0.02 0.03 0.00 0.00 0.00 26 1 0.23 -0.33 0.74 0.09 -0.14 0.30 0.00 0.00 0.01 27 1 -0.21 -0.20 -0.24 -0.06 -0.06 -0.07 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.30 0.26 0.20 31 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.33 0.80 0.12 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 -0.15 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 3215.5564 3219.3022 3222.0478 Red. masses -- 1.0891 1.0955 1.0957 Frc consts -- 6.6346 6.6896 6.7021 IR Inten -- 3.3914 7.8127 1.0472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.06 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.65 -0.27 0.54 0.00 0.00 0.00 -0.05 0.02 -0.04 10 1 -0.14 -0.22 -0.21 0.00 0.00 0.00 -0.01 -0.02 -0.02 11 1 -0.10 0.28 0.01 0.00 0.01 0.00 -0.05 0.14 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.04 -0.04 -0.05 16 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.03 17 6 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 -0.02 -0.02 -0.02 0.01 0.01 0.01 19 6 0.00 0.00 0.00 -0.02 0.03 -0.06 0.01 -0.01 0.02 20 1 0.00 0.00 0.00 0.20 -0.33 0.73 -0.08 0.12 -0.27 21 1 0.00 0.00 0.00 0.23 0.23 0.28 -0.10 -0.11 -0.13 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.03 -0.04 0.09 0.10 -0.15 0.32 27 1 0.00 0.00 0.00 0.19 0.19 0.22 0.46 0.45 0.53 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 31 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 3222.5556 3244.8461 3747.3784 Red. masses -- 1.0917 1.0962 1.0645 Frc consts -- 6.6795 6.8002 8.8079 IR Inten -- 0.8928 8.6819 93.7180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.07 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.01 -0.03 -0.05 -0.05 0.00 0.00 0.00 8 6 0.02 -0.01 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 9 1 -0.27 0.11 -0.22 0.18 -0.08 0.15 0.00 0.00 0.00 10 1 -0.07 -0.12 -0.11 0.38 0.61 0.58 0.00 0.00 0.00 11 1 -0.31 0.84 0.02 -0.10 0.27 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.02 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.08 -0.08 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 -0.01 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.35 -0.90 0.24 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 8 and mass 15.99491 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Molecular mass: 285.13649 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4802.241620 6428.569646 9640.281115 X 0.999898 0.013266 -0.005200 Y -0.013248 0.999906 0.003445 Z 0.005246 -0.003375 0.999981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01804 0.01347 0.00898 Rotational constants (GHZ): 0.37581 0.28074 0.18721 Zero-point vibrational energy 876091.8 (Joules/Mol) 209.39098 (Kcal/Mol) Warning -- explicit consideration of 33 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 28.82 38.12 63.77 70.53 92.46 (Kelvin) 104.22 124.97 130.89 176.19 203.29 229.32 245.80 267.35 298.46 321.69 404.83 470.00 486.76 492.87 533.83 558.15 599.34 610.77 655.04 673.69 726.93 775.18 797.36 805.44 821.08 841.95 854.12 876.30 919.04 949.37 1016.98 1063.20 1070.56 1110.61 1176.89 1195.90 1225.78 1232.26 1239.57 1310.50 1346.27 1382.14 1402.83 1415.76 1427.52 1448.96 1471.33 1488.41 1522.07 1530.68 1549.68 1602.41 1608.88 1633.57 1636.98 1719.11 1723.81 1729.68 1762.67 1799.65 1815.79 1824.81 1857.53 1902.83 1907.85 1921.01 1931.21 1951.95 2017.55 2022.10 2036.11 2077.54 2092.59 2111.39 2152.76 2157.04 2161.90 2177.25 2190.60 2190.86 2196.95 2217.70 2231.17 2243.81 2275.82 2406.57 2443.73 2460.74 2466.26 2610.46 4415.01 4437.04 4456.01 4505.00 4522.50 4531.86 4560.72 4563.78 4583.61 4593.31 4605.29 4605.96 4621.55 4626.46 4631.85 4635.80 4636.53 4668.60 5391.63 Zero-point correction= 0.333686 (Hartree/Particle) Thermal correction to Energy= 0.353905 Thermal correction to Enthalpy= 0.354849 Thermal correction to Gibbs Free Energy= 0.282719 Sum of electronic and zero-point Energies= -938.949419 Sum of electronic and thermal Energies= -938.929200 Sum of electronic and thermal Enthalpies= -938.928256 Sum of electronic and thermal Free Energies= -939.000386 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 222.079 75.758 151.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.841 Rotational 0.889 2.981 34.053 Vibrational 220.301 69.796 74.916 Vibration 1 0.593 1.986 6.631 Vibration 2 0.593 1.985 6.076 Vibration 3 0.595 1.980 5.056 Vibration 4 0.595 1.978 4.857 Vibration 5 0.597 1.971 4.322 Vibration 6 0.599 1.967 4.086 Vibration 7 0.601 1.958 3.730 Vibration 8 0.602 1.956 3.639 Vibration 9 0.610 1.930 3.061 Vibration 10 0.615 1.912 2.786 Vibration 11 0.621 1.892 2.557 Vibration 12 0.626 1.878 2.426 Vibration 13 0.632 1.859 2.269 Vibration 14 0.641 1.829 2.066 Vibration 15 0.649 1.805 1.930 Vibration 16 0.681 1.708 1.525 Vibration 17 0.710 1.622 1.277 Vibration 18 0.719 1.599 1.220 Vibration 19 0.722 1.590 1.200 Vibration 20 0.743 1.532 1.076 Vibration 21 0.756 1.496 1.008 Vibration 22 0.780 1.434 0.904 Vibration 23 0.786 1.417 0.877 Vibration 24 0.814 1.349 0.780 Vibration 25 0.825 1.321 0.743 Vibration 26 0.860 1.238 0.645 Vibration 27 0.894 1.164 0.568 Vibration 28 0.910 1.131 0.536 Vibration 29 0.915 1.118 0.524 Vibration 30 0.927 1.095 0.503 Vibration 31 0.942 1.063 0.476 Vibration 32 0.951 1.045 0.461 Vibration 33 0.968 1.013 0.434 Q Log10(Q) Ln(Q) Total Bot 0.908824-130 -130.041520 -299.431666 Total V=0 0.277300D+24 23.442949 53.979386 Vib (Bot) 0.777634-145 -145.109225 -334.126338 Vib (Bot) 1 0.103422D+02 1.014613 2.336234 Vib (Bot) 2 0.781705D+01 0.893043 2.056307 Vib (Bot) 3 0.466618D+01 0.668962 1.540341 Vib (Bot) 4 0.421745D+01 0.625050 1.439231 Vib (Bot) 5 0.321167D+01 0.506731 1.166790 Vib (Bot) 6 0.284634D+01 0.454288 1.046036 Vib (Bot) 7 0.236844D+01 0.374462 0.862231 Vib (Bot) 8 0.225960D+01 0.354031 0.815187 Vib (Bot) 9 0.166781D+01 0.222148 0.511514 Vib (Bot) 10 0.143859D+01 0.157937 0.363663 Vib (Bot) 11 0.126864D+01 0.103340 0.237949 Vib (Bot) 12 0.117931D+01 0.071630 0.164933 Vib (Bot) 13 0.107870D+01 0.032902 0.075759 Vib (Bot) 14 0.958423D+00 -0.018443 -0.042466 Vib (Bot) 15 0.883336D+00 -0.053874 -0.124049 Vib (Bot) 16 0.682812D+00 -0.165699 -0.381536 Vib (Bot) 17 0.573148D+00 -0.241734 -0.556612 Vib (Bot) 18 0.549439D+00 -0.260081 -0.598858 Vib (Bot) 19 0.541163D+00 -0.266672 -0.614035 Vib (Bot) 20 0.490337D+00 -0.309505 -0.712662 Vib (Bot) 21 0.463473D+00 -0.333976 -0.769008 Vib (Bot) 22 0.422621D+00 -0.374048 -0.861278 Vib (Bot) 23 0.412206D+00 -0.384886 -0.886233 Vib (Bot) 24 0.375049D+00 -0.425912 -0.980698 Vib (Bot) 25 0.360766D+00 -0.442775 -1.019527 Vib (Bot) 26 0.323778D+00 -0.489753 -1.127697 Vib (Bot) 27 0.294404D+00 -0.531057 -1.222803 Vib (Bot) 28 0.282031D+00 -0.549704 -1.265739 Vib (Bot) 29 0.277689D+00 -0.556442 -1.281255 Vib (Bot) 30 0.269505D+00 -0.569434 -1.311170 Vib (Bot) 31 0.259048D+00 -0.586620 -1.350743 Vib (Bot) 32 0.253176D+00 -0.596578 -1.373672 Vib (Bot) 33 0.242875D+00 -0.614616 -1.415206 Vib (V=0) 0.237271D+09 8.375245 19.284713 Vib (V=0) 1 0.108543D+02 1.035601 2.384560 Vib (V=0) 2 0.833302D+01 0.920802 2.120226 Vib (V=0) 3 0.519289D+01 0.715409 1.647291 Vib (V=0) 4 0.474699D+01 0.676418 1.557510 Vib (V=0) 5 0.375036D+01 0.574072 1.321851 Vib (V=0) 6 0.338993D+01 0.530190 1.220808 Vib (V=0) 7 0.292064D+01 0.465478 1.071803 Vib (V=0) 8 0.281426D+01 0.449364 1.034698 Vib (V=0) 9 0.224115D+01 0.350471 0.806989 Vib (V=0) 10 0.202300D+01 0.305997 0.704583 Vib (V=0) 11 0.186362D+01 0.270357 0.622521 Vib (V=0) 12 0.178093D+01 0.250647 0.577136 Vib (V=0) 13 0.168895D+01 0.227616 0.524106 Vib (V=0) 14 0.158101D+01 0.198934 0.458062 Vib (V=0) 15 0.151503D+01 0.180421 0.415434 Vib (V=0) 16 0.134630D+01 0.129143 0.297364 Vib (V=0) 17 0.126059D+01 0.100574 0.231580 Vib (V=0) 18 0.124289D+01 0.094432 0.217438 Vib (V=0) 19 0.123679D+01 0.092295 0.212518 Vib (V=0) 20 0.120031D+01 0.079293 0.182578 Vib (V=0) 21 0.118177D+01 0.072532 0.167011 Vib (V=0) 22 0.115468D+01 0.062463 0.143825 Vib (V=0) 23 0.114801D+01 0.059945 0.138028 Vib (V=0) 24 0.112503D+01 0.051164 0.117809 Vib (V=0) 25 0.111656D+01 0.047884 0.110257 Vib (V=0) 26 0.109568D+01 0.039683 0.091373 Vib (V=0) 27 0.108024D+01 0.033519 0.077179 Vib (V=0) 28 0.107406D+01 0.031027 0.071443 Vib (V=0) 29 0.107194D+01 0.030169 0.069466 Vib (V=0) 30 0.106801D+01 0.028574 0.065795 Vib (V=0) 31 0.106312D+01 0.026583 0.061209 Vib (V=0) 32 0.106044D+01 0.025488 0.058688 Vib (V=0) 33 0.105587D+01 0.023609 0.054363 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.189249D+09 8.277034 19.058576 Rotational 0.617548D+07 6.790670 15.636097 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003499 0.000010162 -0.000010266 2 8 0.000011795 -0.000015579 -0.000000356 3 6 0.000000814 0.000003119 -0.000010186 4 6 -0.000012815 -0.000001830 0.000005923 5 6 0.000010440 0.000000140 0.000009032 6 6 0.000004902 -0.000018941 -0.000005174 7 6 0.000005289 -0.000004140 -0.000004890 8 6 0.000015871 -0.000005450 -0.000004063 9 1 0.000013804 -0.000002676 -0.000003930 10 1 0.000011023 -0.000009326 -0.000002532 11 1 0.000004352 -0.000010315 0.000000716 12 6 -0.000006027 -0.000003163 0.000005741 13 7 -0.000007630 0.000012968 -0.000012137 14 6 -0.000004842 -0.000026106 0.000004488 15 6 -0.000015374 0.000029687 0.000003270 16 6 0.000019046 -0.000009141 -0.000009124 17 6 -0.000017996 0.000022429 0.000003434 18 6 -0.000023283 -0.000000207 0.000005700 19 6 0.000002602 0.000014130 0.000002920 20 1 -0.000013950 -0.000000858 0.000003936 21 1 -0.000008804 0.000008094 0.000003841 22 6 -0.000007877 -0.000002437 0.000000282 23 1 -0.000000896 0.000016495 -0.000000137 24 1 0.000004177 0.000019361 -0.000004563 25 1 -0.000002026 0.000020416 0.000001583 26 1 -0.000000917 0.000012815 0.000001280 27 1 0.000009658 -0.000003342 -0.000002818 28 6 0.000006050 -0.000012288 0.000006895 29 6 -0.000003036 -0.000009035 -0.000008692 30 1 -0.000003337 -0.000000114 0.000001856 31 1 -0.000001271 0.000000202 0.000003712 32 1 -0.000003130 -0.000000381 0.000005773 33 8 -0.000005738 -0.000016422 -0.000000259 34 1 -0.000003994 -0.000006702 0.000005136 35 1 -0.000000357 -0.000009362 0.000003807 36 8 0.000001701 0.000001462 -0.000000006 37 1 -0.000000255 -0.000000731 -0.000005463 38 1 0.000006014 0.000003366 0.000000729 39 1 0.000009902 -0.000003236 -0.000001684 40 1 0.000002616 -0.000003064 0.000006226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029687 RMS 0.000009105 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012381 RMS 0.000003778 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 --- 0.00051 0.00098 0.00174 0.00521 0.00596 Eigenvalues --- 0.00688 0.00799 0.00921 0.01299 0.01461 Eigenvalues --- 0.01694 0.01737 0.01775 0.01782 0.01837 Eigenvalues --- 0.01999 0.02076 0.02151 0.02233 0.02383 Eigenvalues --- 0.02462 0.02574 0.02576 0.02661 0.02793 Eigenvalues --- 0.02889 0.02931 0.03656 0.04120 0.05164 Eigenvalues --- 0.05608 0.05851 0.05908 0.06113 0.06955 Eigenvalues --- 0.08994 0.09027 0.09081 0.10916 0.10945 Eigenvalues --- 0.11223 0.11757 0.11886 0.12463 0.12496 Eigenvalues --- 0.12643 0.12822 0.13723 0.13760 0.14032 Eigenvalues --- 0.14046 0.14454 0.15010 0.17453 0.17824 Eigenvalues --- 0.18445 0.18608 0.18927 0.18986 0.19277 Eigenvalues --- 0.19436 0.19451 0.19545 0.19655 0.20616 Eigenvalues --- 0.21549 0.22328 0.22614 0.23082 0.24235 Eigenvalues --- 0.24807 0.25505 0.27710 0.29653 0.31225 Eigenvalues --- 0.33051 0.33893 0.34004 0.34480 0.34588 Eigenvalues --- 0.34862 0.34938 0.35391 0.35446 0.35506 Eigenvalues --- 0.35518 0.35581 0.36126 0.36164 0.36397 Eigenvalues --- 0.36456 0.36501 0.36541 0.36635 0.37032 Eigenvalues --- 0.37810 0.38808 0.39528 0.41418 0.42153 Eigenvalues --- 0.43579 0.43757 0.45454 0.47210 0.47581 Eigenvalues --- 0.48212 0.49034 0.49715 0.50251 0.50681 Eigenvalues --- 0.52064 0.53724 0.54976 0.87167 Angle between quadratic step and forces= 73.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00186018 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68872 0.00000 0.00000 -0.00004 -0.00004 2.68868 R2 2.06184 0.00000 0.00000 -0.00001 -0.00001 2.06183 R3 2.06995 0.00000 0.00000 -0.00003 -0.00003 2.06992 R4 2.07267 0.00000 0.00000 -0.00001 -0.00001 2.07266 R5 2.61340 0.00000 0.00000 -0.00005 -0.00005 2.61335 R6 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R7 2.61977 0.00000 0.00000 0.00004 0.00004 2.61981 R8 2.63796 0.00001 0.00000 0.00005 0.00005 2.63800 R9 2.56681 0.00000 0.00000 -0.00005 -0.00005 2.56677 R10 2.64057 -0.00001 0.00000 -0.00006 -0.00006 2.64051 R11 2.85342 0.00000 0.00000 -0.00001 -0.00001 2.85341 R12 2.63084 0.00000 0.00000 0.00002 0.00002 2.63085 R13 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 R14 2.63486 0.00000 0.00000 -0.00003 -0.00003 2.63484 R15 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R16 2.05262 0.00000 0.00000 0.00001 0.00001 2.05262 R17 2.77694 -0.00001 0.00000 -0.00005 -0.00005 2.77689 R18 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R19 2.06080 0.00000 0.00000 0.00001 0.00001 2.06080 R20 2.70084 0.00000 0.00000 -0.00001 -0.00001 2.70084 R21 2.60196 0.00000 0.00000 -0.00002 -0.00002 2.60194 R22 2.63674 0.00001 0.00000 0.00004 0.00004 2.63678 R23 2.63102 0.00000 0.00000 -0.00002 -0.00002 2.63100 R24 2.62681 -0.00001 0.00000 -0.00003 -0.00003 2.62678 R25 2.05464 0.00000 0.00000 -0.00001 -0.00001 2.05463 R26 2.64089 0.00000 0.00000 0.00001 0.00001 2.64089 R27 2.05474 0.00001 0.00000 0.00002 0.00002 2.05476 R28 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R29 2.84920 -0.00001 0.00000 -0.00003 -0.00003 2.84917 R30 2.62844 0.00001 0.00000 0.00002 0.00002 2.62846 R31 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 R32 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 R33 2.07056 0.00000 0.00000 0.00000 0.00000 2.07056 R34 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R35 2.06582 -0.00001 0.00000 -0.00002 -0.00002 2.06580 R36 2.86559 0.00000 0.00000 -0.00001 -0.00001 2.86558 R37 2.30603 -0.00001 0.00000 0.00000 0.00000 2.30602 R38 2.06404 0.00000 0.00000 0.00003 0.00003 2.06407 R39 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R40 2.06791 0.00000 0.00000 0.00000 0.00000 2.06791 R41 1.83812 0.00000 0.00000 0.00000 0.00000 1.83812 A1 1.86377 0.00000 0.00000 -0.00007 -0.00007 1.86370 A2 1.93438 0.00000 0.00000 0.00012 0.00012 1.93450 A3 1.93376 -0.00001 0.00000 -0.00007 -0.00007 1.93369 A4 1.91142 0.00000 0.00000 -0.00003 -0.00003 1.91139 A5 1.91817 0.00000 0.00000 0.00002 0.00002 1.91819 A6 1.90210 0.00000 0.00000 0.00002 0.00002 1.90213 A7 1.97052 0.00001 0.00000 0.00041 0.00041 1.97093 A8 2.03172 0.00000 0.00000 -0.00017 -0.00017 2.03155 A9 2.14145 0.00001 0.00000 0.00020 0.00020 2.14165 A10 2.10979 0.00000 0.00000 -0.00004 -0.00004 2.10976 A11 2.09592 0.00000 0.00000 -0.00001 -0.00001 2.09591 A12 2.08885 0.00000 0.00000 0.00007 0.00007 2.08891 A13 2.09836 0.00000 0.00000 -0.00006 -0.00006 2.09830 A14 2.07064 0.00000 0.00000 0.00004 0.00004 2.07068 A15 2.09493 0.00000 0.00000 -0.00003 -0.00003 2.09490 A16 2.11532 0.00000 0.00000 0.00000 0.00000 2.11532 A17 2.11486 0.00000 0.00000 -0.00002 -0.00002 2.11484 A18 2.06188 0.00000 0.00000 0.00002 0.00002 2.06190 A19 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A20 2.09264 0.00000 0.00000 0.00001 0.00001 2.09265 A21 2.09693 0.00000 0.00000 0.00001 0.00001 2.09694 A22 2.09360 0.00000 0.00000 -0.00002 -0.00002 2.09358 A23 2.08250 0.00000 0.00000 0.00003 0.00003 2.08252 A24 2.07777 0.00000 0.00000 0.00010 0.00010 2.07787 A25 2.12285 0.00000 0.00000 -0.00013 -0.00013 2.12273 A26 1.94433 0.00000 0.00000 0.00002 0.00002 1.94435 A27 1.92784 0.00000 0.00000 0.00002 0.00002 1.92786 A28 1.93168 0.00000 0.00000 -0.00003 -0.00003 1.93164 A29 1.88314 0.00000 0.00000 0.00000 0.00000 1.88313 A30 1.86317 0.00000 0.00000 -0.00002 -0.00002 1.86315 A31 1.91190 0.00000 0.00000 0.00001 0.00001 1.91191 A32 2.02826 0.00001 0.00000 0.00010 0.00010 2.02836 A33 2.06036 -0.00001 0.00000 0.00004 0.00004 2.06040 A34 2.13819 0.00000 0.00000 0.00012 0.00012 2.13830 A35 2.10185 -0.00001 0.00000 -0.00005 -0.00005 2.10179 A36 2.09251 0.00001 0.00000 0.00004 0.00004 2.09255 A37 2.08710 0.00000 0.00000 0.00001 0.00001 2.08711 A38 2.09427 -0.00001 0.00000 -0.00004 -0.00004 2.09423 A39 2.07886 0.00000 0.00000 -0.00008 -0.00008 2.07878 A40 2.10981 0.00001 0.00000 0.00012 0.00012 2.10992 A41 2.11205 0.00001 0.00000 0.00004 0.00004 2.11209 A42 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A43 2.08457 -0.00001 0.00000 -0.00004 -0.00004 2.08453 A44 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 A45 2.10588 0.00001 0.00000 0.00007 0.00007 2.10594 A46 2.11169 -0.00001 0.00000 -0.00006 -0.00006 2.11162 A47 2.11276 -0.00001 0.00000 -0.00002 -0.00002 2.11274 A48 2.08343 0.00000 0.00000 0.00003 0.00003 2.08346 A49 2.08700 0.00000 0.00000 -0.00001 -0.00001 2.08699 A50 2.09462 0.00000 0.00000 0.00002 0.00002 2.09464 A51 2.07771 0.00000 0.00000 0.00003 0.00003 2.07774 A52 2.11084 -0.00001 0.00000 -0.00004 -0.00004 2.11080 A53 1.93643 0.00000 0.00000 -0.00001 -0.00001 1.93642 A54 1.94141 -0.00001 0.00000 -0.00007 -0.00007 1.94135 A55 1.94219 0.00000 0.00000 -0.00002 -0.00002 1.94217 A56 1.87492 0.00001 0.00000 0.00004 0.00004 1.87496 A57 1.87768 0.00000 0.00000 0.00003 0.00003 1.87770 A58 1.88844 0.00001 0.00000 0.00004 0.00004 1.88847 A59 2.03058 0.00000 0.00000 -0.00004 -0.00004 2.03053 A60 2.12815 -0.00001 0.00000 -0.00003 -0.00003 2.12812 A61 2.12412 0.00000 0.00000 0.00007 0.00007 2.12419 A62 1.95616 0.00000 0.00000 -0.00019 -0.00019 1.95598 A63 1.87794 0.00000 0.00000 0.00002 0.00002 1.87796 A64 1.92256 0.00001 0.00000 0.00023 0.00023 1.92279 A65 1.92927 0.00000 0.00000 -0.00004 -0.00004 1.92923 A66 1.87869 0.00000 0.00000 -0.00010 -0.00010 1.87859 A67 1.89885 0.00000 0.00000 0.00008 0.00008 1.89893 A68 1.85441 0.00000 0.00000 0.00002 0.00002 1.85443 D1 3.11629 0.00000 0.00000 0.00055 0.00055 3.11684 D2 -1.08615 0.00000 0.00000 0.00054 0.00054 -1.08561 D3 1.02775 0.00000 0.00000 0.00060 0.00060 1.02835 D4 -1.80372 -0.00001 0.00000 -0.00404 -0.00404 -1.80776 D5 1.36028 0.00000 0.00000 -0.00371 -0.00371 1.35657 D6 -3.12336 0.00000 0.00000 0.00046 0.00046 -3.12290 D7 0.00625 0.00001 0.00000 0.00048 0.00048 0.00674 D8 -0.00374 0.00000 0.00000 0.00014 0.00014 -0.00360 D9 3.12588 0.00000 0.00000 0.00016 0.00016 3.12604 D10 3.12298 0.00000 0.00000 -0.00037 -0.00037 3.12261 D11 -0.00641 0.00000 0.00000 -0.00026 -0.00026 -0.00667 D12 0.00476 0.00000 0.00000 -0.00002 -0.00002 0.00474 D13 -3.12462 0.00000 0.00000 0.00008 0.00008 -3.12454 D14 -0.00064 0.00000 0.00000 -0.00014 -0.00014 -0.00078 D15 3.06916 0.00000 0.00000 0.00000 0.00000 3.06916 D16 -3.13019 0.00000 0.00000 -0.00017 -0.00017 -3.13036 D17 -0.06039 0.00000 0.00000 -0.00002 -0.00002 -0.06041 D18 -0.15507 0.00000 0.00000 0.00109 0.00109 -0.15398 D19 2.97453 0.00001 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