Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/238649/Gau-127191.inp" -scrdir="/scratch/webmo-1704971/238649/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 127192. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Apr-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=64GB ------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Chloroform) ------------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=7,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=7,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 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; --------------------------------------------- C15H13O3N trans-Knoevenagel 1 Cs (chloroform) --------------------------------------------- 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 8 A8 3 D7 0 C 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 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 H 18 B18 17 A17 16 D16 0 H 17 B19 16 A18 15 D17 0 N 16 B20 15 A19 14 D18 0 O 21 B21 16 A20 15 D19 0 O 21 B22 16 A21 15 D20 0 H 15 B23 14 A22 13 D21 0 H 14 B24 13 A23 18 D22 0 H 12 B25 11 A24 6 D23 0 H 11 B26 12 A25 13 D24 0 H 5 B27 6 A26 7 D25 0 H 4 B28 5 A27 6 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 Variables: B1 1.42806 B2 1.35736 B3 1.40304 B4 1.37813 B5 1.40921 B6 1.40047 B7 1.39509 B8 1.08055 B9 1.08445 B10 1.45594 B11 1.34754 B12 1.45612 B13 1.40816 B14 1.3824 B15 1.39156 B16 1.39491 B17 1.37986 B18 1.0817 B19 1.08024 B20 1.45433 B21 1.23187 B22 1.23201 B23 1.0802 B24 1.08344 B25 1.08516 B26 1.08593 B27 1.08268 B28 1.08295 B29 1.08704 B30 1.0927 B31 1.0927 A1 118.5422 A2 115.82008 A3 120.46855 A4 121.29041 A5 117.23264 A6 119.40688 A7 121.17405 A8 118.71747 A9 123.81233 A10 127.31429 A11 126.37674 A12 118.59453 A13 121.6928 A14 118.91639 A15 121.10881 A16 119.33334 A17 118.45394 A18 119.64435 A19 119.47706 A20 118.311 A21 118.2922 A22 121.20372 A23 119.13889 A24 119.11125 A25 118.62181 A26 120.20767 A27 120.91627 A28 105.73994 A29 111.0551 A30 111.0551 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 0. D10 180. D11 180. D12 180. D13 0. D14 0. D15 0. D16 180. D17 180. D18 180. D19 0. D20 180. D21 180. D22 180. D23 0. D24 0. D25 180. D26 180. D27 180. D28 -61.24389 D29 61.24389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4281 estimate D2E/DX2 ! ! R2 R(1,30) 1.087 estimate D2E/DX2 ! ! R3 R(1,31) 1.0927 estimate D2E/DX2 ! ! R4 R(1,32) 1.0927 estimate D2E/DX2 ! ! R5 R(2,3) 1.3574 estimate D2E/DX2 ! ! R6 R(3,4) 1.403 estimate D2E/DX2 ! ! R7 R(3,8) 1.3951 estimate D2E/DX2 ! ! R8 R(4,5) 1.3781 estimate D2E/DX2 ! ! R9 R(4,29) 1.083 estimate D2E/DX2 ! ! R10 R(5,6) 1.4092 estimate D2E/DX2 ! ! R11 R(5,28) 1.0827 estimate D2E/DX2 ! ! R12 R(6,7) 1.4005 estimate D2E/DX2 ! ! R13 R(6,11) 1.4559 estimate D2E/DX2 ! ! R14 R(7,8) 1.3901 estimate D2E/DX2 ! ! R15 R(7,10) 1.0844 estimate D2E/DX2 ! ! R16 R(8,9) 1.0805 estimate D2E/DX2 ! ! R17 R(11,12) 1.3475 estimate D2E/DX2 ! ! R18 R(11,27) 1.0859 estimate D2E/DX2 ! ! R19 R(12,13) 1.4561 estimate D2E/DX2 ! ! R20 R(12,26) 1.0852 estimate D2E/DX2 ! ! R21 R(13,14) 1.4082 estimate D2E/DX2 ! ! R22 R(13,18) 1.4096 estimate D2E/DX2 ! ! R23 R(14,15) 1.3824 estimate D2E/DX2 ! ! R24 R(14,25) 1.0834 estimate D2E/DX2 ! ! R25 R(15,16) 1.3916 estimate D2E/DX2 ! ! R26 R(15,24) 1.0802 estimate D2E/DX2 ! ! R27 R(16,17) 1.3949 estimate D2E/DX2 ! ! R28 R(16,21) 1.4543 estimate D2E/DX2 ! ! R29 R(17,18) 1.3799 estimate D2E/DX2 ! ! R30 R(17,20) 1.0802 estimate D2E/DX2 ! ! R31 R(18,19) 1.0817 estimate D2E/DX2 ! ! R32 R(21,22) 1.2319 estimate D2E/DX2 ! ! R33 R(21,23) 1.232 estimate D2E/DX2 ! ! A1 A(2,1,30) 105.7399 estimate D2E/DX2 ! ! A2 A(2,1,31) 111.0551 estimate D2E/DX2 ! ! A3 A(2,1,32) 111.0551 estimate D2E/DX2 ! ! A4 A(30,1,31) 109.5524 estimate D2E/DX2 ! ! A5 A(30,1,32) 109.5524 estimate D2E/DX2 ! ! A6 A(31,1,32) 109.799 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.5422 estimate D2E/DX2 ! ! A8 A(2,3,4) 115.8201 estimate D2E/DX2 ! ! A9 A(2,3,8) 124.773 estimate D2E/DX2 ! ! A10 A(4,3,8) 119.4069 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.4686 estimate D2E/DX2 ! ! A12 A(3,4,29) 118.6152 estimate D2E/DX2 ! ! A13 A(5,4,29) 120.9163 estimate D2E/DX2 ! ! A14 A(4,5,6) 121.2904 estimate D2E/DX2 ! ! A15 A(4,5,28) 118.5019 estimate D2E/DX2 ! ! A16 A(6,5,28) 120.2077 estimate D2E/DX2 ! ! A17 A(5,6,7) 117.2326 estimate D2E/DX2 ! ! A18 A(5,6,11) 123.8123 estimate D2E/DX2 ! ! A19 A(7,6,11) 118.955 estimate D2E/DX2 ! ! A20 A(6,7,8) 122.1915 estimate D2E/DX2 ! ! A21 A(6,7,10) 119.091 estimate D2E/DX2 ! ! A22 A(8,7,10) 118.7175 estimate D2E/DX2 ! ! A23 A(3,8,7) 119.41 estimate D2E/DX2 ! ! A24 A(3,8,9) 121.1741 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.416 estimate D2E/DX2 ! ! A26 A(6,11,12) 127.3143 estimate D2E/DX2 ! ! A27 A(6,11,27) 114.0639 estimate D2E/DX2 ! ! A28 A(12,11,27) 118.6218 estimate D2E/DX2 ! ! A29 A(11,12,13) 126.3767 estimate D2E/DX2 ! ! A30 A(11,12,26) 119.1112 estimate D2E/DX2 ! ! A31 A(13,12,26) 114.512 estimate D2E/DX2 ! ! A32 A(12,13,14) 118.5945 estimate D2E/DX2 ! ! A33 A(12,13,18) 123.7375 estimate D2E/DX2 ! ! A34 A(14,13,18) 117.668 estimate D2E/DX2 ! ! A35 A(13,14,15) 121.6928 estimate D2E/DX2 ! ! A36 A(13,14,25) 119.1389 estimate D2E/DX2 ! ! A37 A(15,14,25) 119.1683 estimate D2E/DX2 ! ! A38 A(14,15,16) 118.9164 estimate D2E/DX2 ! ! A39 A(14,15,24) 121.2037 estimate D2E/DX2 ! ! A40 A(16,15,24) 119.8799 estimate D2E/DX2 ! ! A41 A(15,16,17) 121.1088 estimate D2E/DX2 ! ! A42 A(15,16,21) 119.4771 estimate D2E/DX2 ! ! A43 A(17,16,21) 119.4141 estimate D2E/DX2 ! ! A44 A(16,17,18) 119.3333 estimate D2E/DX2 ! ! A45 A(16,17,20) 119.6443 estimate D2E/DX2 ! ! A46 A(18,17,20) 121.0223 estimate D2E/DX2 ! ! A47 A(13,18,17) 121.2806 estimate D2E/DX2 ! ! A48 A(13,18,19) 120.2654 estimate D2E/DX2 ! ! A49 A(17,18,19) 118.4539 estimate D2E/DX2 ! ! A50 A(16,21,22) 118.311 estimate D2E/DX2 ! ! A51 A(16,21,23) 118.2922 estimate D2E/DX2 ! ! A52 A(22,21,23) 123.3968 estimate D2E/DX2 ! ! D1 D(30,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(31,1,2,3) -61.2439 estimate D2E/DX2 ! ! D3 D(32,1,2,3) 61.2439 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,29) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,29) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,28) 180.0 estimate D2E/DX2 ! ! D16 D(29,4,5,6) 180.0 estimate D2E/DX2 ! ! D17 D(29,4,5,28) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D20 D(28,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(28,5,6,11) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D24 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D26 D(5,6,11,12) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,11,27) 180.0 estimate D2E/DX2 ! ! D28 D(7,6,11,12) 180.0 estimate D2E/DX2 ! ! D29 D(7,6,11,27) 0.0 estimate D2E/DX2 ! ! D30 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D32 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D33 D(10,7,8,9) 0.0 estimate D2E/DX2 ! ! D34 D(6,11,12,13) 180.0 estimate D2E/DX2 ! ! D35 D(6,11,12,26) 0.0 estimate D2E/DX2 ! ! D36 D(27,11,12,13) 0.0 estimate D2E/DX2 ! ! D37 D(27,11,12,26) 180.0 estimate D2E/DX2 ! ! D38 D(11,12,13,14) 180.0 estimate D2E/DX2 ! ! D39 D(11,12,13,18) 0.0 estimate D2E/DX2 ! ! D40 D(26,12,13,14) 0.0 estimate D2E/DX2 ! ! D41 D(26,12,13,18) 180.0 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 180.0 estimate D2E/DX2 ! ! D43 D(12,13,14,25) 0.0 estimate D2E/DX2 ! ! D44 D(18,13,14,15) 0.0 estimate D2E/DX2 ! ! D45 D(18,13,14,25) 180.0 estimate D2E/DX2 ! ! D46 D(12,13,18,17) 180.0 estimate D2E/DX2 ! ! D47 D(12,13,18,19) 0.0 estimate D2E/DX2 ! ! D48 D(14,13,18,17) 0.0 estimate D2E/DX2 ! ! D49 D(14,13,18,19) 180.0 estimate D2E/DX2 ! ! D50 D(13,14,15,16) 0.0 estimate D2E/DX2 ! ! D51 D(13,14,15,24) 180.0 estimate D2E/DX2 ! ! D52 D(25,14,15,16) 180.0 estimate D2E/DX2 ! ! D53 D(25,14,15,24) 0.0 estimate D2E/DX2 ! ! D54 D(14,15,16,17) 0.0 estimate D2E/DX2 ! ! D55 D(14,15,16,21) 180.0 estimate D2E/DX2 ! ! D56 D(24,15,16,17) 180.0 estimate D2E/DX2 ! ! D57 D(24,15,16,21) 0.0 estimate D2E/DX2 ! ! D58 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D59 D(15,16,17,20) 180.0 estimate D2E/DX2 ! ! D60 D(21,16,17,18) 180.0 estimate D2E/DX2 ! ! D61 D(21,16,17,20) 0.0 estimate D2E/DX2 ! ! D62 D(15,16,21,22) 0.0 estimate D2E/DX2 ! ! D63 D(15,16,21,23) 180.0 estimate D2E/DX2 ! ! D64 D(17,16,21,22) 180.0 estimate D2E/DX2 ! ! D65 D(17,16,21,23) 0.0 estimate D2E/DX2 ! ! D66 D(16,17,18,13) 0.0 estimate D2E/DX2 ! ! D67 D(16,17,18,19) 180.0 estimate D2E/DX2 ! ! D68 D(20,17,18,13) 180.0 estimate D2E/DX2 ! ! D69 D(20,17,18,19) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 164 maximum allowed number of steps= 192. 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 1.428056 3 6 0 1.192397 0.000000 2.076612 4 6 0 1.125764 0.000000 3.478066 5 6 0 2.279060 0.000000 4.232494 6 6 0 3.550789 0.000000 3.625395 7 6 0 3.592670 0.000000 2.225556 8 6 0 2.438900 0.000000 1.450101 9 1 0 2.523478 0.000000 0.372868 10 1 0 4.555659 0.000000 1.726874 11 6 0 4.803087 0.000000 4.368032 12 6 0 4.959034 0.000000 5.706520 13 6 0 6.223475 0.000000 6.428657 14 6 0 6.195541 0.000000 7.836540 15 6 0 7.357152 0.000000 8.585993 16 6 0 8.582920 0.000000 7.927250 17 6 0 8.652390 0.000000 6.534072 18 6 0 7.484605 0.000000 5.799019 19 1 0 7.555052 0.000000 4.719618 20 1 0 9.616689 0.000000 6.047188 21 7 0 9.812633 0.000000 8.703706 22 8 0 9.727608 0.000000 9.932636 23 8 0 10.885562 0.000000 8.098179 24 1 0 7.326505 0.000000 9.665760 25 1 0 5.238939 0.000000 8.345222 26 1 0 4.078423 0.000000 6.340627 27 1 0 5.689716 0.000000 3.741022 28 1 0 2.190559 0.000000 5.311552 29 1 0 0.151530 0.000000 3.950983 30 1 0 -1.046277 0.000000 -0.294882 31 1 0 0.490581 0.893985 -0.392569 32 1 0 0.490581 -0.893985 -0.392569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428056 0.000000 3 C 2.394604 1.357364 0.000000 4 C 3.655720 2.338779 1.403037 0.000000 5 C 4.807090 3.613722 2.414262 1.378134 0.000000 6 C 5.074602 4.175692 2.821478 2.429496 1.409206 7 C 4.226154 3.680120 2.404890 2.766660 2.398619 8 C 2.837434 2.439000 1.395093 2.415982 2.786980 9 H 2.550876 2.735208 2.162064 3.405269 3.867357 10 H 4.871973 4.565449 3.381397 3.851085 3.385415 11 C 6.492253 5.631439 4.276410 3.783483 2.527663 12 C 7.560184 6.549601 5.231040 4.433955 3.058596 13 C 8.947585 7.983587 6.652221 5.890046 4.514592 14 C 9.989799 8.913663 7.629431 6.685726 5.322402 15 C 11.306943 10.264684 8.965279 8.057363 6.688794 16 C 11.683655 10.765967 9.426016 8.683571 7.306837 17 C 10.842414 10.046654 8.690250 8.123378 6.776178 18 C 9.468259 8.667447 7.310827 6.769171 5.436147 19 H 8.908063 8.240946 6.889764 6.548067 5.298431 20 H 11.359981 10.668509 9.313117 8.871087 7.558697 21 N 13.116488 12.215681 10.873217 10.137505 8.760506 22 O 13.902647 12.921077 11.600299 10.754217 9.379364 23 O 13.567460 12.766597 11.411254 10.798106 9.434797 24 H 12.128669 11.024403 9.758199 8.759952 7.416002 25 H 9.853385 8.677192 7.461231 6.372394 5.067091 26 H 7.539038 6.384896 5.148881 4.112475 2.771630 27 H 6.809413 6.141879 4.795428 4.571520 3.445884 28 H 5.745531 4.458710 3.385434 2.120249 1.082681 29 H 3.953887 2.527474 2.143985 1.082950 2.146074 30 H 1.087038 2.015741 3.261234 4.353493 5.617384 31 H 1.092698 2.086756 2.718200 4.022994 5.038757 32 H 1.092698 2.086756 2.718200 4.022994 5.038757 6 7 8 9 10 6 C 0.000000 7 C 1.400466 0.000000 8 C 2.442989 1.390149 0.000000 9 H 3.410909 2.139071 1.080549 0.000000 10 H 2.148057 1.084450 2.134777 2.441945 0.000000 11 C 1.455940 2.460754 3.755489 4.599777 2.652722 12 C 2.512814 3.739527 4.946531 5.863427 4.000037 13 C 3.873181 4.958548 6.253721 7.096659 4.988826 14 C 4.972771 6.185311 7.409382 8.318079 6.325917 15 C 6.252674 7.390973 8.666611 9.529944 7.409175 16 C 6.620294 7.577064 8.927621 9.684293 7.393476 17 C 5.872541 6.645606 8.028338 8.690455 6.316040 18 C 4.494391 5.283635 6.661248 7.352272 5.016084 19 H 4.151078 4.681967 6.071634 6.649133 4.237083 20 H 6.531479 7.133980 8.523723 9.083587 6.654257 21 N 8.062254 8.980778 10.343438 11.069537 8.735672 22 O 8.828045 9.850713 11.183856 11.970324 9.699669 23 O 8.590966 9.363438 10.749094 11.384414 8.981158 24 H 7.123345 8.324552 9.559589 10.460732 8.408538 25 H 5.012646 6.337232 7.441969 8.422123 6.653525 26 H 2.766023 4.143642 5.158030 6.167009 4.638370 27 H 2.142050 2.587322 3.976948 4.622718 2.311466 28 H 2.166414 3.389585 3.869428 4.949892 4.294603 29 H 3.414816 3.849486 3.389170 4.292906 4.933864 30 H 6.041654 5.279435 3.897618 3.631672 5.955601 31 H 5.129143 4.156530 2.826763 2.348994 4.670772 32 H 5.129143 4.156530 2.826763 2.348994 4.670772 11 12 13 14 15 11 C 0.000000 12 C 1.347542 0.000000 13 C 2.502735 1.456123 0.000000 14 C 3.737576 2.462912 1.408159 0.000000 15 C 4.930968 3.747310 2.437072 1.382396 0.000000 16 C 5.191837 4.250199 2.795131 2.389101 1.391564 17 C 4.416884 3.784934 2.431201 2.780743 2.426525 18 C 3.039451 2.527265 1.409572 2.411053 2.789886 19 H 2.774333 2.777280 2.166544 3.400511 3.871436 20 H 5.098071 4.670097 3.414589 3.860833 3.398682 21 N 6.625227 5.704433 4.249459 3.719588 2.458302 22 O 7.430728 6.371762 4.955483 4.107203 2.726263 23 O 7.135159 6.390913 4.952005 4.697313 3.561971 24 H 5.868012 4.613080 3.419870 2.150611 1.080202 25 H 4.001001 2.653506 2.154653 1.083441 2.131853 26 H 2.101492 1.085157 2.146857 2.592285 3.973881 27 H 1.085934 2.096922 2.740125 4.126636 5.123874 28 H 2.777685 2.796507 4.184775 4.734495 6.116833 29 H 4.670215 5.118007 6.558002 7.185236 8.567631 30 H 7.480496 8.490028 9.902286 10.888707 12.226510 31 H 6.485386 7.613486 8.955133 10.053059 11.338588 32 H 6.485386 7.613486 8.955133 10.053059 11.338588 16 17 18 19 20 16 C 0.000000 17 C 1.394909 0.000000 18 C 2.394924 1.379864 0.000000 19 H 3.368296 2.120471 1.081698 0.000000 20 H 2.145533 1.080244 2.146478 2.452099 0.000000 21 N 1.454331 2.460381 3.722488 4.579261 2.663735 22 O 2.309087 3.564594 4.702961 5.647615 3.887031 23 O 2.308978 2.726442 4.105197 4.744152 2.411764 24 H 2.144993 3.400800 3.869972 4.951420 4.282407 25 H 3.370001 3.864183 3.395020 4.302253 4.944255 26 H 4.775757 4.578056 3.448973 3.835963 5.546034 27 H 5.088726 4.071679 2.730748 2.106449 4.554066 28 H 6.906819 6.576459 5.316441 5.397052 7.462477 29 H 9.321965 8.884648 7.562356 7.443314 9.694498 30 H 12.661946 11.861651 10.483872 9.956307 12.406477 31 H 11.640642 10.742099 9.383568 8.765866 11.205156 32 H 11.640642 10.742099 9.383568 8.765866 11.205156 21 22 23 24 25 21 N 0.000000 22 O 1.231868 0.000000 23 O 1.232005 2.169352 0.000000 24 H 2.665780 2.415888 3.888983 0.000000 25 H 4.587722 4.761096 5.652024 2.470173 0.000000 26 H 6.202041 6.694461 7.030371 4.648284 2.316289 27 H 6.451875 7.391932 6.780976 6.146675 4.626214 28 H 8.342825 8.840900 9.130628 6.733281 4.300671 29 H 10.766861 11.290767 11.507331 9.172729 6.722430 30 H 14.102855 14.855259 14.588086 13.012220 10.684350 31 H 13.055347 13.882785 13.451678 12.194222 9.984743 32 H 13.055347 13.882785 13.451678 12.194222 9.984743 26 27 28 29 30 26 H 0.000000 27 H 3.058465 0.000000 28 H 2.150123 3.835448 0.000000 29 H 4.596835 5.542164 2.451282 0.000000 30 H 8.384064 7.852523 6.473732 4.411588 0.000000 31 H 7.681650 6.701998 6.018814 4.447539 1.780641 32 H 7.681650 6.701998 6.018814 4.447539 1.780641 31 32 31 H 0.000000 32 H 1.787970 0.000000 Stoichiometry C15H13NO3 Framework group CS[SG(C15H11NO3),X(H2)] Deg. of freedom 60 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.630044 -3.018096 0.000000 2 8 0 6.134886 -1.678633 0.000000 3 6 0 4.791584 -1.483757 0.000000 4 6 0 4.368149 -0.146141 0.000000 5 6 0 3.024813 0.161595 0.000000 6 6 0 2.042482 -0.848795 0.000000 7 6 0 2.488573 -2.176314 0.000000 8 6 0 3.839644 -2.503608 0.000000 9 1 0 4.133828 -3.543339 0.000000 10 1 0 1.758236 -2.977962 0.000000 11 6 0 0.610374 -0.586446 0.000000 12 6 0 -0.000000 0.614934 0.000000 13 6 0 -1.436390 0.853845 0.000000 14 6 0 -1.898352 2.184072 0.000000 15 6 0 -3.247762 2.484259 0.000000 16 6 0 -4.169077 1.441366 0.000000 17 6 0 -3.751173 0.110529 0.000000 18 6 0 -2.400965 -0.174011 0.000000 19 1 0 -2.092774 -1.210876 0.000000 20 1 0 -4.486829 -0.680507 0.000000 21 7 0 -5.591728 1.743267 0.000000 22 8 0 -5.938091 2.925439 0.000000 23 8 0 -6.388137 0.803283 0.000000 24 1 0 -3.593411 3.507668 0.000000 25 1 0 -1.177473 2.992885 0.000000 26 1 0 0.606112 1.515042 0.000000 27 1 0 -0.003844 -1.481984 0.000000 28 1 0 2.733676 1.204398 0.000000 29 1 0 5.117967 0.635238 0.000000 30 1 0 7.713659 -2.931903 0.000000 31 1 0 6.306014 -3.556413 0.893985 32 1 0 6.306014 -3.556413 -0.893985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0901657 0.0989081 0.0944960 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 460 symmetry adapted cartesian basis functions of A' symmetry. There are 169 symmetry adapted cartesian basis functions of A" symmetry. There are 422 symmetry adapted basis functions of A' symmetry. There are 169 symmetry adapted basis functions of A" symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1219.8101744700 Hartrees. NAtoms= 32 NActive= 32 NUniq= 31 SFac= 1.07D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 591 RedAO= T EigKep= 1.09D-06 NBF= 422 169 NBsUse= 586 1.00D-06 EigRej= 7.28D-07 NBFU= 417 169 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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") 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') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (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 of the initial guess is 1-A'. 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. Inv3: Mode=1 IEnd= 20389347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 449. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2527 471. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 449. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1712 313. Error on total polarization charges = 0.01748 SCF Done: E(RB3LYP) = -860.003145945 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0040 ********************************************************************** 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") 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") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (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 -- -19.17012 -19.16371 -19.16363 -14.55842 -10.24960 Alpha occ. eigenvalues -- -10.23826 -10.22868 -10.21351 -10.20319 -10.20310 Alpha occ. eigenvalues -- -10.19604 -10.19579 -10.19528 -10.19265 -10.18988 Alpha occ. eigenvalues -- -10.18887 -10.18792 -10.18424 -10.18306 -1.23665 Alpha occ. eigenvalues -- -1.08325 -1.06191 -0.89963 -0.87672 -0.83692 Alpha occ. eigenvalues -- -0.80147 -0.77799 -0.77002 -0.75759 -0.72306 Alpha occ. eigenvalues -- -0.69206 -0.64324 -0.63013 -0.62682 -0.60052 Alpha occ. eigenvalues -- -0.57605 -0.56949 -0.54936 -0.54368 -0.52974 Alpha occ. eigenvalues -- -0.51868 -0.50373 -0.48573 -0.48124 -0.47333 Alpha occ. eigenvalues -- -0.46554 -0.46121 -0.44897 -0.43865 -0.42975 Alpha occ. eigenvalues -- -0.40797 -0.40633 -0.40622 -0.39819 -0.37493 Alpha occ. eigenvalues -- -0.37454 -0.36159 -0.35703 -0.34242 -0.32695 Alpha occ. eigenvalues -- -0.32686 -0.32269 -0.30580 -0.28364 -0.27497 Alpha occ. eigenvalues -- -0.27178 -0.21770 Alpha virt. eigenvalues -- -0.11098 -0.05862 -0.03486 -0.02773 -0.00172 Alpha virt. eigenvalues -- -0.00015 0.00671 0.01024 0.02028 0.02312 Alpha virt. eigenvalues -- 0.03515 0.03692 0.03792 0.04019 0.04475 Alpha virt. eigenvalues -- 0.04720 0.05227 0.05883 0.06148 0.06913 Alpha virt. eigenvalues -- 0.07443 0.07845 0.08423 0.08760 0.08926 Alpha virt. eigenvalues -- 0.09097 0.10331 0.10629 0.11233 0.11875 Alpha virt. eigenvalues -- 0.11952 0.12329 0.13049 0.13091 0.13410 Alpha virt. eigenvalues -- 0.13830 0.13963 0.14136 0.14378 0.14597 Alpha virt. eigenvalues -- 0.15221 0.15422 0.15539 0.15567 0.16249 Alpha virt. eigenvalues -- 0.16948 0.17124 0.17704 0.18270 0.18295 Alpha virt. eigenvalues -- 0.18332 0.18659 0.19448 0.19488 0.19931 Alpha virt. eigenvalues -- 0.19946 0.20238 0.20431 0.20858 0.20984 Alpha virt. eigenvalues -- 0.21064 0.21637 0.22465 0.22469 0.22551 Alpha virt. eigenvalues -- 0.22733 0.23036 0.23775 0.23874 0.24055 Alpha virt. eigenvalues -- 0.24384 0.24962 0.25531 0.25951 0.26576 Alpha virt. eigenvalues -- 0.27750 0.27799 0.27967 0.28259 0.28359 Alpha virt. eigenvalues -- 0.28710 0.29368 0.29441 0.30273 0.30948 Alpha virt. eigenvalues -- 0.31167 0.31325 0.32418 0.32817 0.33346 Alpha virt. eigenvalues -- 0.33771 0.33931 0.34439 0.35147 0.35425 Alpha virt. eigenvalues -- 0.36245 0.37318 0.38734 0.39324 0.40195 Alpha virt. eigenvalues -- 0.40923 0.41496 0.42036 0.42177 0.43969 Alpha virt. eigenvalues -- 0.44577 0.45399 0.46348 0.47005 0.47382 Alpha virt. eigenvalues -- 0.47575 0.48020 0.48605 0.49580 0.50003 Alpha virt. eigenvalues -- 0.50631 0.51276 0.51611 0.51746 0.51901 Alpha virt. eigenvalues -- 0.52110 0.52321 0.52537 0.53727 0.53990 Alpha virt. eigenvalues -- 0.54361 0.55181 0.55339 0.56456 0.56613 Alpha virt. eigenvalues -- 0.57194 0.57494 0.58866 0.58904 0.59455 Alpha virt. eigenvalues -- 0.60041 0.61092 0.61242 0.62068 0.62074 Alpha virt. eigenvalues -- 0.62732 0.62831 0.62887 0.64243 0.65016 Alpha virt. eigenvalues -- 0.65652 0.65774 0.66222 0.67517 0.68161 Alpha virt. eigenvalues -- 0.68308 0.68702 0.69069 0.69773 0.69901 Alpha virt. eigenvalues -- 0.70157 0.70387 0.72578 0.73256 0.74358 Alpha virt. eigenvalues -- 0.74460 0.75016 0.75301 0.76016 0.76516 Alpha virt. eigenvalues -- 0.77090 0.77584 0.78492 0.78701 0.80010 Alpha virt. eigenvalues -- 0.80826 0.81563 0.81887 0.82218 0.82717 Alpha virt. eigenvalues -- 0.82887 0.83144 0.83544 0.83909 0.84841 Alpha virt. eigenvalues -- 0.84940 0.85570 0.85828 0.86201 0.86272 Alpha virt. eigenvalues -- 0.87770 0.88571 0.89736 0.90528 0.90692 Alpha virt. eigenvalues -- 0.91182 0.93700 0.95597 0.96261 0.97562 Alpha virt. eigenvalues -- 0.99620 1.00027 1.00475 1.00942 1.01888 Alpha virt. eigenvalues -- 1.03601 1.05036 1.05149 1.06675 1.07033 Alpha virt. eigenvalues -- 1.07129 1.07927 1.08920 1.09657 1.11603 Alpha virt. eigenvalues -- 1.11615 1.11645 1.13821 1.14384 1.15539 Alpha virt. eigenvalues -- 1.15744 1.15842 1.16251 1.17324 1.17661 Alpha virt. eigenvalues -- 1.18448 1.20123 1.20378 1.20496 1.21316 Alpha virt. eigenvalues -- 1.21791 1.23037 1.23656 1.23799 1.24880 Alpha virt. eigenvalues -- 1.26430 1.28426 1.28824 1.28837 1.29811 Alpha virt. eigenvalues -- 1.32036 1.32222 1.32692 1.33590 1.34490 Alpha virt. eigenvalues -- 1.34898 1.35216 1.36170 1.37600 1.38086 Alpha virt. eigenvalues -- 1.38247 1.38772 1.39212 1.41459 1.42724 Alpha virt. eigenvalues -- 1.43311 1.43517 1.48474 1.49322 1.51115 Alpha virt. eigenvalues -- 1.51297 1.51830 1.52654 1.54739 1.55891 Alpha virt. eigenvalues -- 1.59716 1.61069 1.61575 1.62557 1.62710 Alpha virt. eigenvalues -- 1.64215 1.64686 1.65657 1.67339 1.67777 Alpha virt. eigenvalues -- 1.68924 1.70969 1.71073 1.73609 1.74955 Alpha virt. eigenvalues -- 1.75747 1.76768 1.77225 1.77344 1.77816 Alpha virt. eigenvalues -- 1.80126 1.80420 1.82842 1.84074 1.84176 Alpha virt. eigenvalues -- 1.85023 1.85273 1.86386 1.88948 1.89679 Alpha virt. eigenvalues -- 1.90559 1.92367 1.93670 1.95640 1.97153 Alpha virt. eigenvalues -- 1.98862 2.01617 2.02705 2.04529 2.06781 Alpha virt. eigenvalues -- 2.13387 2.16237 2.18112 2.18408 2.19060 Alpha virt. eigenvalues -- 2.22133 2.24058 2.25164 2.25998 2.28343 Alpha virt. eigenvalues -- 2.31820 2.32479 2.34202 2.35667 2.38271 Alpha virt. eigenvalues -- 2.38876 2.40388 2.46144 2.49178 2.51054 Alpha virt. eigenvalues -- 2.52891 2.54312 2.58161 2.59290 2.61768 Alpha virt. eigenvalues -- 2.61844 2.62018 2.62224 2.63184 2.64625 Alpha virt. eigenvalues -- 2.66177 2.69860 2.70459 2.71463 2.74391 Alpha virt. eigenvalues -- 2.74508 2.76080 2.76567 2.76661 2.77914 Alpha virt. eigenvalues -- 2.78870 2.79691 2.80891 2.81558 2.82088 Alpha virt. eigenvalues -- 2.83849 2.83866 2.85302 2.85668 2.85993 Alpha virt. eigenvalues -- 2.86801 2.88106 2.93923 2.95577 2.96365 Alpha virt. eigenvalues -- 2.97758 3.03770 3.04074 3.05337 3.07209 Alpha virt. eigenvalues -- 3.07623 3.07842 3.09294 3.09593 3.10438 Alpha virt. eigenvalues -- 3.11795 3.12443 3.12847 3.13912 3.14417 Alpha virt. eigenvalues -- 3.17447 3.17954 3.20806 3.20920 3.22618 Alpha virt. eigenvalues -- 3.25550 3.26499 3.27453 3.28203 3.29222 Alpha virt. eigenvalues -- 3.29715 3.31014 3.33104 3.33239 3.34170 Alpha virt. eigenvalues -- 3.34217 3.34788 3.34933 3.36854 3.37193 Alpha virt. eigenvalues -- 3.38824 3.41323 3.41740 3.43161 3.44365 Alpha virt. eigenvalues -- 3.46456 3.46722 3.48566 3.48874 3.50541 Alpha virt. eigenvalues -- 3.51767 3.53337 3.54328 3.55641 3.56129 Alpha virt. eigenvalues -- 3.56977 3.57453 3.57839 3.58382 3.58980 Alpha virt. eigenvalues -- 3.59407 3.60664 3.61071 3.61815 3.61928 Alpha virt. eigenvalues -- 3.63043 3.64941 3.66610 3.66643 3.68834 Alpha virt. eigenvalues -- 3.69070 3.71312 3.72266 3.73050 3.74873 Alpha virt. eigenvalues -- 3.75892 3.77540 3.78160 3.78802 3.79873 Alpha virt. eigenvalues -- 3.80414 3.80884 3.83866 3.85043 3.85261 Alpha virt. eigenvalues -- 3.88319 3.89658 3.92681 3.93150 3.94736 Alpha virt. eigenvalues -- 3.96035 3.96547 3.99119 4.00203 4.02226 Alpha virt. eigenvalues -- 4.04946 4.09384 4.09824 4.11263 4.14796 Alpha virt. eigenvalues -- 4.16949 4.18588 4.21131 4.22519 4.25097 Alpha virt. eigenvalues -- 4.28969 4.34040 4.41582 4.47674 4.55010 Alpha virt. eigenvalues -- 4.55854 4.62312 4.65357 4.68732 4.75856 Alpha virt. eigenvalues -- 4.79695 4.81169 4.82078 4.83565 4.88400 Alpha virt. eigenvalues -- 5.00594 5.01776 5.02509 5.04184 5.06545 Alpha virt. eigenvalues -- 5.10707 5.23884 5.25962 5.29404 5.49256 Alpha virt. eigenvalues -- 5.49870 5.52298 5.89491 5.99384 6.32429 Alpha virt. eigenvalues -- 6.72060 6.73688 6.80911 6.84266 6.91623 Alpha virt. eigenvalues -- 6.95375 6.97159 7.02533 7.04460 7.07150 Alpha virt. eigenvalues -- 7.16312 7.25851 7.29217 7.43842 7.50976 Alpha virt. eigenvalues -- 23.67895 23.73042 23.91167 23.97099 23.99464 Alpha virt. eigenvalues -- 24.03315 24.04457 24.05853 24.07746 24.10689 Alpha virt. eigenvalues -- 24.14097 24.16523 24.17503 24.19511 24.26381 Alpha virt. eigenvalues -- 35.55665 49.94252 50.03952 50.05747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.874970 0.200804 -0.057537 0.142552 0.033136 -0.010147 2 O 0.200804 8.443955 0.411164 -0.577461 -0.046945 -0.028877 3 C -0.057537 0.411164 6.084745 0.212444 -0.017085 -0.562180 4 C 0.142552 -0.577461 0.212444 7.146108 0.009777 0.254915 5 C 0.033136 -0.046945 -0.017085 0.009777 6.931914 -0.205205 6 C -0.010147 -0.028877 -0.562180 0.254915 -0.205205 5.589747 7 C -0.065024 0.003785 -0.147117 -0.022373 -0.919724 0.971369 8 C -0.188865 0.160968 0.166500 -0.972246 -0.248127 -0.276268 9 H -0.001664 -0.007468 -0.127773 0.000238 -0.009803 0.027956 10 H 0.000326 -0.000396 0.002182 -0.010741 0.019484 -0.054778 11 C 0.003386 0.007123 -0.070136 -0.145461 0.180764 0.274638 12 C 0.000001 0.000436 -0.035378 -0.114540 0.277626 -0.228005 13 C 0.000487 0.000261 -0.005684 0.026415 0.083519 -0.209083 14 C 0.000094 0.000042 -0.002360 -0.001610 0.060837 -0.353179 15 C 0.000003 -0.000002 0.001069 -0.002959 -0.033369 0.068530 16 C 0.000005 0.000001 0.000379 0.001948 0.006504 -0.012556 17 C -0.000017 -0.000006 -0.002683 0.008245 -0.054311 0.073523 18 C -0.000058 -0.000032 0.002820 -0.011931 -0.036905 0.141179 19 H 0.000000 0.000000 -0.000016 -0.000333 -0.001027 -0.001052 20 H 0.000000 0.000000 0.000001 0.000000 0.000047 0.000198 21 N -0.000000 -0.000000 -0.000001 -0.000001 0.000014 0.000310 22 O -0.000000 -0.000000 -0.000000 -0.000002 -0.000056 0.000037 23 O -0.000000 0.000000 -0.000000 -0.000002 -0.000041 -0.000037 24 H -0.000000 0.000000 -0.000001 0.000001 -0.000051 -0.000026 25 H -0.000000 0.000000 -0.000019 -0.000256 0.000716 -0.002536 26 H 0.000009 -0.000003 0.002647 -0.005376 0.019937 -0.016294 27 H 0.000026 -0.000008 0.003593 -0.007082 -0.007231 -0.085483 28 H -0.000043 -0.000658 0.003565 -0.048790 0.437684 -0.073903 29 H -0.001388 0.007890 -0.083254 0.417056 -0.039034 0.026698 30 H 0.406860 -0.047067 0.016499 -0.000833 -0.000345 -0.000443 31 H 0.413472 -0.031625 -0.033949 0.007828 -0.002884 0.000511 32 H 0.413472 -0.031625 -0.033949 0.007828 -0.002884 0.000511 7 8 9 10 11 12 1 C -0.065024 -0.188865 -0.001664 0.000326 0.003386 0.000001 2 O 0.003785 0.160968 -0.007468 -0.000396 0.007123 0.000436 3 C -0.147117 0.166500 -0.127773 0.002182 -0.070136 -0.035378 4 C -0.022373 -0.972246 0.000238 -0.010741 -0.145461 -0.114540 5 C -0.919724 -0.248127 -0.009803 0.019484 0.180764 0.277626 6 C 0.971369 -0.276268 0.027956 -0.054778 0.274638 -0.228005 7 C 7.560412 -0.275051 0.035586 0.411902 -0.504468 -0.331603 8 C -0.275051 6.847830 0.426291 -0.029503 0.193304 0.024618 9 H 0.035586 0.426291 0.555632 -0.006142 0.002542 -0.000768 10 H 0.411902 -0.029503 -0.006142 0.562851 -0.008247 0.004519 11 C -0.504468 0.193304 0.002542 -0.008247 5.404630 0.937050 12 C -0.331603 0.024618 -0.000768 0.004519 0.937050 5.437116 13 C -0.366940 0.154741 -0.000098 -0.001621 -0.231770 0.317640 14 C -0.132494 0.076512 -0.000031 -0.000239 -0.620601 -0.675505 15 C 0.036411 0.002276 -0.000000 -0.000030 0.141485 0.119017 16 C -0.010818 0.001249 -0.000001 0.000002 -0.226768 -0.283947 17 C 0.036896 -0.016098 0.000009 -0.000296 -0.033773 -0.079537 18 C 0.094547 -0.084558 -0.000009 0.000826 0.252296 0.278561 19 H -0.000115 0.000519 0.000000 -0.000059 0.002446 -0.006688 20 H 0.000044 -0.000006 -0.000000 0.000000 0.003983 0.003894 21 N 0.000075 -0.000018 0.000000 -0.000000 0.001521 0.007678 22 O 0.000018 -0.000001 0.000000 -0.000000 0.001788 0.001467 23 O 0.000036 0.000002 -0.000000 -0.000000 0.001777 -0.001207 24 H -0.000010 0.000001 0.000000 0.000000 -0.000253 0.003924 25 H -0.000089 -0.000019 0.000000 -0.000000 0.005817 -0.015901 26 H 0.004888 0.000027 -0.000000 0.000072 -0.026042 0.389963 27 H 0.023251 0.016452 -0.000061 0.007568 0.384107 -0.028861 28 H -0.005329 0.003105 0.000107 -0.000483 -0.002327 0.011742 29 H -0.005065 0.023292 -0.000334 0.000092 0.002882 0.002805 30 H -0.000573 -0.002870 0.000243 -0.000002 0.000002 -0.000003 31 H 0.011213 0.012027 -0.001290 0.000040 -0.000386 -0.000034 32 H 0.011213 0.012027 -0.001290 0.000040 -0.000386 -0.000034 13 14 15 16 17 18 1 C 0.000487 0.000094 0.000003 0.000005 -0.000017 -0.000058 2 O 0.000261 0.000042 -0.000002 0.000001 -0.000006 -0.000032 3 C -0.005684 -0.002360 0.001069 0.000379 -0.002683 0.002820 4 C 0.026415 -0.001610 -0.002959 0.001948 0.008245 -0.011931 5 C 0.083519 0.060837 -0.033369 0.006504 -0.054311 -0.036905 6 C -0.209083 -0.353179 0.068530 -0.012556 0.073523 0.141179 7 C -0.366940 -0.132494 0.036411 -0.010818 0.036896 0.094547 8 C 0.154741 0.076512 0.002276 0.001249 -0.016098 -0.084558 9 H -0.000098 -0.000031 -0.000000 -0.000001 0.000009 -0.000009 10 H -0.001621 -0.000239 -0.000030 0.000002 -0.000296 0.000826 11 C -0.231770 -0.620601 0.141485 -0.226768 -0.033773 0.252296 12 C 0.317640 -0.675505 0.119017 -0.283947 -0.079537 0.278561 13 C 6.777350 0.479559 -0.120430 -1.756958 -0.482431 0.512579 14 C 0.479559 9.346238 0.083933 -0.046617 -0.563495 -1.655322 15 C -0.120430 0.083933 8.512716 -0.438429 -2.123776 -0.628137 16 C -1.756958 -0.046617 -0.438429 10.204401 0.456323 -1.497455 17 C -0.482431 -0.563495 -2.123776 0.456323 7.872633 0.840079 18 C 0.512579 -1.655322 -0.628137 -1.497455 0.840079 7.805832 19 H -0.061674 0.004365 0.004802 0.011633 -0.045400 0.422990 20 H 0.029622 -0.007376 0.000491 -0.104138 0.431227 -0.003644 21 N -0.060153 0.065841 -0.093966 0.127099 -0.051356 -0.017556 22 O 0.076093 0.032712 0.286056 -0.512942 0.017896 0.048571 23 O 0.058860 0.011345 0.034299 -0.497459 0.234459 0.107871 24 H 0.013615 0.000882 0.438204 -0.091829 -0.004243 -0.006015 25 H -0.078054 0.417728 -0.016899 0.023126 0.001562 0.002639 26 H -0.083131 0.008266 0.017751 0.002505 -0.006786 -0.005560 27 H -0.014099 0.004987 0.001666 0.000186 -0.007377 0.013560 28 H 0.001892 0.001560 0.000143 -0.000006 -0.000282 -0.001397 29 H 0.000138 0.000006 -0.000009 0.000001 0.000000 -0.000001 30 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 31 H -0.000007 -0.000000 0.000000 -0.000000 0.000000 0.000001 32 H -0.000007 -0.000000 0.000000 -0.000000 0.000000 0.000001 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 -0.000016 0.000001 -0.000001 -0.000000 -0.000000 -0.000001 4 C -0.000333 0.000000 -0.000001 -0.000002 -0.000002 0.000001 5 C -0.001027 0.000047 0.000014 -0.000056 -0.000041 -0.000051 6 C -0.001052 0.000198 0.000310 0.000037 -0.000037 -0.000026 7 C -0.000115 0.000044 0.000075 0.000018 0.000036 -0.000010 8 C 0.000519 -0.000006 -0.000018 -0.000001 0.000002 0.000001 9 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 10 H -0.000059 0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 C 0.002446 0.003983 0.001521 0.001788 0.001777 -0.000253 12 C -0.006688 0.003894 0.007678 0.001467 -0.001207 0.003924 13 C -0.061674 0.029622 -0.060153 0.076093 0.058860 0.013615 14 C 0.004365 -0.007376 0.065841 0.032712 0.011345 0.000882 15 C 0.004802 0.000491 -0.093966 0.286056 0.034299 0.438204 16 C 0.011633 -0.104138 0.127099 -0.512942 -0.497459 -0.091829 17 C -0.045400 0.431227 -0.051356 0.017896 0.234459 -0.004243 18 C 0.422990 -0.003644 -0.017556 0.048571 0.107871 -0.006015 19 H 0.563442 -0.005420 -0.000339 0.000047 0.000104 0.000087 20 H -0.005420 0.515788 -0.009705 0.000212 0.003510 -0.000287 21 N -0.000339 -0.009705 6.258692 0.412753 0.414726 -0.009635 22 O 0.000047 0.000212 0.412753 7.892360 -0.065166 0.002638 23 O 0.000104 0.003510 0.414726 -0.065166 7.888668 0.000110 24 H 0.000087 -0.000287 -0.009635 0.002638 0.000110 0.515653 25 H -0.000410 0.000077 -0.000356 0.000134 0.000052 -0.005378 26 H -0.000262 0.000026 -0.000038 0.000002 -0.000000 -0.000064 27 H 0.003915 0.000038 -0.000020 0.000000 0.000002 0.000000 28 H 0.000015 -0.000000 0.000000 0.000000 0.000000 0.000000 29 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 30 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 31 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 C -0.000000 0.000009 0.000026 -0.000043 -0.001388 0.406860 2 O 0.000000 -0.000003 -0.000008 -0.000658 0.007890 -0.047067 3 C -0.000019 0.002647 0.003593 0.003565 -0.083254 0.016499 4 C -0.000256 -0.005376 -0.007082 -0.048790 0.417056 -0.000833 5 C 0.000716 0.019937 -0.007231 0.437684 -0.039034 -0.000345 6 C -0.002536 -0.016294 -0.085483 -0.073903 0.026698 -0.000443 7 C -0.000089 0.004888 0.023251 -0.005329 -0.005065 -0.000573 8 C -0.000019 0.000027 0.016452 0.003105 0.023292 -0.002870 9 H 0.000000 -0.000000 -0.000061 0.000107 -0.000334 0.000243 10 H -0.000000 0.000072 0.007568 -0.000483 0.000092 -0.000002 11 C 0.005817 -0.026042 0.384107 -0.002327 0.002882 0.000002 12 C -0.015901 0.389963 -0.028861 0.011742 0.002805 -0.000003 13 C -0.078054 -0.083131 -0.014099 0.001892 0.000138 0.000000 14 C 0.417728 0.008266 0.004987 0.001560 0.000006 0.000000 15 C -0.016899 0.017751 0.001666 0.000143 -0.000009 0.000000 16 C 0.023126 0.002505 0.000186 -0.000006 0.000001 0.000000 17 C 0.001562 -0.006786 -0.007377 -0.000282 0.000000 -0.000000 18 C 0.002639 -0.005560 0.013560 -0.001397 -0.000001 -0.000000 19 H -0.000410 -0.000262 0.003915 0.000015 -0.000000 0.000000 20 H 0.000077 0.000026 0.000038 -0.000000 0.000000 0.000000 21 N -0.000356 -0.000038 -0.000020 0.000000 -0.000000 -0.000000 22 O 0.000134 0.000002 0.000000 0.000000 0.000000 -0.000000 23 O 0.000052 -0.000000 0.000002 0.000000 -0.000000 0.000000 24 H -0.005378 -0.000064 0.000000 0.000000 0.000000 0.000000 25 H 0.550427 0.007244 0.000074 -0.000046 0.000000 0.000000 26 H 0.007244 0.580716 0.008413 0.003387 0.000037 -0.000000 27 H 0.000074 0.008413 0.583305 -0.000247 0.000025 -0.000000 28 H -0.000046 0.003387 -0.000247 0.573548 -0.006346 -0.000000 29 H 0.000000 0.000037 0.000025 -0.006346 0.549064 -0.000046 30 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000046 0.531059 31 H -0.000000 0.000000 0.000000 -0.000002 0.000087 -0.025445 32 H -0.000000 0.000000 0.000000 -0.000002 0.000087 -0.025445 31 32 1 C 0.413472 0.413472 2 O -0.031625 -0.031625 3 C -0.033949 -0.033949 4 C 0.007828 0.007828 5 C -0.002884 -0.002884 6 C 0.000511 0.000511 7 C 0.011213 0.011213 8 C 0.012027 0.012027 9 H -0.001290 -0.001290 10 H 0.000040 0.000040 11 C -0.000386 -0.000386 12 C -0.000034 -0.000034 13 C -0.000007 -0.000007 14 C -0.000000 -0.000000 15 C 0.000000 0.000000 16 C -0.000000 -0.000000 17 C 0.000000 0.000000 18 C 0.000001 0.000001 19 H -0.000000 -0.000000 20 H -0.000000 -0.000000 21 N 0.000000 0.000000 22 O -0.000000 -0.000000 23 O -0.000000 -0.000000 24 H 0.000000 0.000000 25 H -0.000000 -0.000000 26 H 0.000000 0.000000 27 H 0.000000 0.000000 28 H -0.000002 -0.000002 29 H 0.000087 0.000087 30 H -0.025445 -0.025445 31 H 0.550001 -0.045700 32 H -0.045700 0.550001 Mulliken charges: 1 1 C -0.164860 2 O -0.464255 3 C 0.271512 4 C -0.313359 5 C -0.436932 6 C 0.689929 7 C -0.414853 8 C -0.028110 9 H 0.108128 10 H 0.102635 11 C 0.069077 12 C -0.016046 13 C 0.939369 14 C -0.536078 15 C -0.290847 16 C 0.644564 17 C -0.500985 18 C -0.575773 19 H 0.108428 20 H 0.141417 21 N -0.045566 22 O -0.194618 23 O -0.191908 24 H 0.142677 25 H 0.110369 26 H 0.097665 27 H 0.099302 28 H 0.103112 29 H 0.105317 30 H 0.148408 31 H 0.146142 32 H 0.146142 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.275832 2 O -0.464255 3 C 0.271512 4 C -0.208042 5 C -0.333821 6 C 0.689929 7 C -0.312218 8 C 0.080018 11 C 0.168378 12 C 0.081619 13 C 0.939369 14 C -0.425709 15 C -0.148170 16 C 0.644564 17 C -0.359569 18 C -0.467345 21 N -0.045566 22 O -0.194618 23 O -0.191908 Electronic spatial extent (au): = 10390.7043 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.4996 Y= -4.1572 Z= -0.0000 Tot= 10.3694 Quadrupole moment (field-independent basis, Debye-Ang): XX= -150.4590 YY= -95.6399 ZZ= -115.5580 XY= 2.8758 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9067 YY= 24.9124 ZZ= 4.9943 XY= 2.8758 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 522.3196 YYY= -48.7331 ZZZ= -0.0000 XYY= 106.4376 XXY= -216.0921 XXZ= -0.0000 XZZ= -15.1920 YZZ= 2.9635 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13397.4337 YYYY= -1979.9014 ZZZZ= -135.1129 XXXY= 2022.0507 XXXZ= -0.0000 YYYX= 1770.3792 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -2099.0024 XXZZ= -1935.7242 YYZZ= -391.6545 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 633.0438 N-N= 1.219810174470D+03 E-N=-4.444085934270D+03 KE= 8.565742654509D+02 Symmetry A' KE= 8.259638669650D+02 Symmetry A" KE= 3.061039848600D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000001306 0.000000000 0.000128606 2 8 -0.000005400 -0.000000000 -0.000081585 3 6 0.000056190 0.000000000 0.000025844 4 6 -0.000039289 -0.000000000 0.000021682 5 6 -0.000027249 0.000000000 0.000108471 6 6 -0.000021160 0.000000000 -0.000032326 7 6 0.000087511 -0.000000000 -0.000026123 8 6 -0.000045071 0.000000000 -0.000085081 9 1 0.000008961 -0.000000000 -0.000004786 10 1 -0.000012635 -0.000000000 -0.000011071 11 6 0.000107661 -0.000000000 -0.000027574 12 6 -0.000109505 -0.000000000 0.000028622 13 6 0.000079746 0.000000000 0.000081331 14 6 -0.000113244 -0.000000000 0.000031400 15 6 0.000153883 0.000000000 0.000152917 16 6 -0.000498680 0.000000000 -0.000310374 17 6 0.000205630 -0.000000000 0.000053106 18 6 0.000022713 -0.000000000 -0.000104841 19 1 0.000021848 0.000000000 0.000013201 20 1 -0.000012116 0.000000000 -0.000048288 21 7 0.000386041 -0.000000000 0.000256212 22 8 -0.000048741 0.000000000 -0.000151831 23 8 -0.000162804 -0.000000000 0.000022635 24 1 -0.000054623 0.000000000 0.000012240 25 1 0.000026121 -0.000000000 0.000011917 26 1 0.000017526 0.000000000 0.000029198 27 1 -0.000015589 -0.000000000 -0.000023758 28 1 -0.000005001 -0.000000000 0.000005144 29 1 -0.000007616 0.000000000 0.000024125 30 1 0.000002254 -0.000000000 -0.000034700 31 1 0.000000668 -0.000018762 -0.000032156 32 1 0.000000668 0.000018762 -0.000032156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498680 RMS 0.000093683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216178 RMS 0.000045157 Search for a local minimum. Step number 1 out of a maximum of 164 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 --- 0.00973 0.00973 0.01321 0.01346 0.01349 Eigenvalues --- 0.01767 0.01816 0.01836 0.02026 0.02039 Eigenvalues --- 0.02094 0.02094 0.02113 0.02128 0.02141 Eigenvalues --- 0.02149 0.02159 0.02177 0.02187 0.02200 Eigenvalues --- 0.02213 0.02222 0.02256 0.02258 0.02267 Eigenvalues --- 0.02274 0.02783 0.10069 0.10659 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 0.16000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22956 0.22965 0.24000 0.24000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.34503 0.34503 0.35157 Eigenvalues --- 0.35287 0.35378 0.35462 0.35582 0.35640 Eigenvalues --- 0.35672 0.35790 0.35928 0.35965 0.35970 Eigenvalues --- 0.37454 0.37477 0.37683 0.41270 0.41367 Eigenvalues --- 0.41468 0.42143 0.42255 0.45292 0.45392 Eigenvalues --- 0.45484 0.45821 0.46636 0.47466 0.48781 Eigenvalues --- 0.48920 0.53484 0.55548 0.90256 0.90313 RFO step: Lambda=-1.07872393D-06 EMin= 9.73078935D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031403 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.08D-11 for atom 32. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69863 -0.00004 0.00000 -0.00009 -0.00009 2.69854 R2 2.05420 0.00001 0.00000 0.00002 0.00002 2.05423 R3 2.06490 -0.00000 0.00000 -0.00001 -0.00001 2.06489 R4 2.06490 -0.00000 0.00000 -0.00001 -0.00001 2.06489 R5 2.56505 0.00003 0.00000 0.00005 0.00005 2.56510 R6 2.65136 0.00008 0.00000 0.00018 0.00018 2.65153 R7 2.63634 0.00002 0.00000 0.00004 0.00004 2.63638 R8 2.60430 0.00003 0.00000 0.00006 0.00006 2.60435 R9 2.04648 0.00002 0.00000 0.00005 0.00005 2.04653 R10 2.66301 0.00008 0.00000 0.00018 0.00018 2.66319 R11 2.04597 0.00001 0.00000 0.00002 0.00002 2.04599 R12 2.64650 0.00006 0.00000 0.00014 0.00014 2.64663 R13 2.75133 0.00002 0.00000 0.00006 0.00006 2.75139 R14 2.62700 0.00004 0.00000 0.00008 0.00008 2.62708 R15 2.04931 -0.00001 0.00000 -0.00002 -0.00002 2.04929 R16 2.04194 0.00000 0.00000 0.00001 0.00001 2.04195 R17 2.54649 0.00005 0.00000 0.00009 0.00009 2.54658 R18 2.05212 0.00000 0.00000 0.00000 0.00000 2.05212 R19 2.75167 0.00002 0.00000 0.00005 0.00005 2.75173 R20 2.05065 0.00000 0.00000 0.00001 0.00001 2.05066 R21 2.66104 0.00005 0.00000 0.00011 0.00011 2.66115 R22 2.66370 0.00009 0.00000 0.00021 0.00021 2.66392 R23 2.61235 -0.00001 0.00000 -0.00002 -0.00002 2.61233 R24 2.04741 -0.00002 0.00000 -0.00005 -0.00005 2.04735 R25 2.62967 -0.00003 0.00000 -0.00007 -0.00007 2.62961 R26 2.04129 0.00001 0.00000 0.00004 0.00004 2.04132 R27 2.63600 -0.00002 0.00000 -0.00005 -0.00005 2.63594 R28 2.74829 0.00022 0.00000 0.00057 0.00057 2.74886 R29 2.60756 -0.00002 0.00000 -0.00004 -0.00004 2.60752 R30 2.04137 0.00001 0.00000 0.00003 0.00003 2.04140 R31 2.04411 -0.00001 0.00000 -0.00003 -0.00003 2.04408 R32 2.32789 -0.00015 0.00000 -0.00017 -0.00017 2.32773 R33 2.32815 -0.00015 0.00000 -0.00017 -0.00017 2.32799 A1 1.84551 0.00004 0.00000 0.00023 0.00023 1.84574 A2 1.93828 0.00003 0.00000 0.00021 0.00021 1.93848 A3 1.93828 0.00003 0.00000 0.00021 0.00021 1.93848 A4 1.91205 -0.00003 0.00000 -0.00017 -0.00017 1.91188 A5 1.91205 -0.00003 0.00000 -0.00017 -0.00017 1.91188 A6 1.91635 -0.00004 0.00000 -0.00030 -0.00030 1.91606 A7 2.06895 0.00000 0.00000 0.00001 0.00001 2.06896 A8 2.02144 0.00001 0.00000 0.00006 0.00006 2.02150 A9 2.17770 -0.00007 0.00000 -0.00027 -0.00027 2.17743 A10 2.08404 0.00005 0.00000 0.00021 0.00021 2.08426 A11 2.10257 -0.00002 0.00000 -0.00007 -0.00007 2.10250 A12 2.07023 0.00003 0.00000 0.00016 0.00016 2.07039 A13 2.11039 -0.00001 0.00000 -0.00009 -0.00009 2.11029 A14 2.11692 -0.00004 0.00000 -0.00016 -0.00016 2.11676 A15 2.06825 0.00002 0.00000 0.00005 0.00005 2.06830 A16 2.09802 0.00002 0.00000 0.00011 0.00011 2.09813 A17 2.04610 0.00005 0.00000 0.00022 0.00022 2.04631 A18 2.16093 -0.00004 0.00000 -0.00017 -0.00017 2.16077 A19 2.07616 -0.00001 0.00000 -0.00005 -0.00005 2.07611 A20 2.13264 -0.00002 0.00000 -0.00009 -0.00009 2.13255 A21 2.07853 0.00003 0.00000 0.00015 0.00015 2.07868 A22 2.07201 -0.00001 0.00000 -0.00006 -0.00006 2.07195 A23 2.08410 -0.00002 0.00000 -0.00011 -0.00011 2.08399 A24 2.11489 0.00002 0.00000 0.00010 0.00010 2.11498 A25 2.08420 0.00000 0.00000 0.00001 0.00001 2.08421 A26 2.22205 -0.00005 0.00000 -0.00022 -0.00022 2.22184 A27 1.99079 -0.00001 0.00000 -0.00008 -0.00008 1.99071 A28 2.07034 0.00005 0.00000 0.00029 0.00029 2.07064 A29 2.20569 -0.00004 0.00000 -0.00017 -0.00017 2.20552 A30 2.07888 0.00005 0.00000 0.00031 0.00031 2.07919 A31 1.99861 -0.00002 0.00000 -0.00013 -0.00013 1.99848 A32 2.06986 -0.00005 0.00000 -0.00023 -0.00023 2.06964 A33 2.15963 -0.00005 0.00000 -0.00022 -0.00022 2.15941 A34 2.05369 0.00010 0.00000 0.00045 0.00045 2.05414 A35 2.12394 -0.00006 0.00000 -0.00022 -0.00022 2.12372 A36 2.07937 0.00005 0.00000 0.00026 0.00026 2.07963 A37 2.07988 0.00001 0.00000 -0.00004 -0.00004 2.07984 A38 2.07548 -0.00010 0.00000 -0.00042 -0.00042 2.07506 A39 2.11540 -0.00001 0.00000 -0.00012 -0.00012 2.11528 A40 2.09230 0.00010 0.00000 0.00054 0.00054 2.09284 A41 2.11375 0.00021 0.00000 0.00085 0.00085 2.11460 A42 2.08527 -0.00011 0.00000 -0.00044 -0.00044 2.08483 A43 2.08417 -0.00010 0.00000 -0.00042 -0.00042 2.08375 A44 2.08276 -0.00011 0.00000 -0.00047 -0.00047 2.08228 A45 2.08819 0.00011 0.00000 0.00056 0.00056 2.08874 A46 2.11224 0.00000 0.00000 -0.00008 -0.00008 2.11216 A47 2.11675 -0.00005 0.00000 -0.00019 -0.00019 2.11656 A48 2.09903 0.00005 0.00000 0.00024 0.00024 2.09926 A49 2.06741 0.00000 0.00000 -0.00005 -0.00005 2.06736 A50 2.06492 -0.00004 0.00000 -0.00016 -0.00016 2.06475 A51 2.06459 -0.00005 0.00000 -0.00021 -0.00021 2.06438 A52 2.15368 0.00009 0.00000 0.00037 0.00037 2.15405 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06891 0.00000 0.00000 0.00005 0.00005 -1.06886 D3 1.06891 -0.00000 0.00000 -0.00005 -0.00005 1.06886 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D47 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D48 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D56 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D57 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D58 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D59 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D60 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D61 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D64 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D68 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D69 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001116 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-5.393633D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4281 -DE/DX = 0.0 ! ! R2 R(1,30) 1.087 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3574 -DE/DX = 0.0 ! ! R6 R(3,4) 1.403 -DE/DX = 0.0001 ! ! R7 R(3,8) 1.3951 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3781 -DE/DX = 0.0 ! ! R9 R(4,29) 1.083 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4092 -DE/DX = 0.0001 ! ! R11 R(5,28) 1.0827 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4005 -DE/DX = 0.0001 ! ! R13 R(6,11) 1.4559 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3901 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0844 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0805 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3475 -DE/DX = 0.0001 ! ! R18 R(11,27) 1.0859 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4561 -DE/DX = 0.0 ! ! R20 R(12,26) 1.0852 -DE/DX = 0.0 ! ! R21 R(13,14) 1.4082 -DE/DX = 0.0 ! ! R22 R(13,18) 1.4096 -DE/DX = 0.0001 ! ! R23 R(14,15) 1.3824 -DE/DX = 0.0 ! ! R24 R(14,25) 1.0834 -DE/DX = 0.0 ! ! R25 R(15,16) 1.3916 -DE/DX = 0.0 ! ! R26 R(15,24) 1.0802 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3949 -DE/DX = 0.0 ! ! R28 R(16,21) 1.4543 -DE/DX = 0.0002 ! ! R29 R(17,18) 1.3799 -DE/DX = 0.0 ! ! R30 R(17,20) 1.0802 -DE/DX = 0.0 ! ! R31 R(18,19) 1.0817 -DE/DX = 0.0 ! ! R32 R(21,22) 1.2319 -DE/DX = -0.0002 ! ! R33 R(21,23) 1.232 -DE/DX = -0.0002 ! ! A1 A(2,1,30) 105.7399 -DE/DX = 0.0 ! ! A2 A(2,1,31) 111.0551 -DE/DX = 0.0 ! ! A3 A(2,1,32) 111.0551 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.5524 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.5524 -DE/DX = 0.0 ! ! A6 A(31,1,32) 109.799 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5422 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.8201 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.773 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 119.4069 -DE/DX = 0.0001 ! ! A11 A(3,4,5) 120.4686 -DE/DX = 0.0 ! ! A12 A(3,4,29) 118.6152 -DE/DX = 0.0 ! ! A13 A(5,4,29) 120.9163 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.2904 -DE/DX = 0.0 ! ! A15 A(4,5,28) 118.5019 -DE/DX = 0.0 ! ! A16 A(6,5,28) 120.2077 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.2326 -DE/DX = 0.0001 ! ! A18 A(5,6,11) 123.8123 -DE/DX = 0.0 ! ! A19 A(7,6,11) 118.955 -DE/DX = 0.0 ! ! A20 A(6,7,8) 122.1915 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.091 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.7175 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.41 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.1741 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.416 -DE/DX = 0.0 ! ! A26 A(6,11,12) 127.3143 -DE/DX = 0.0 ! ! A27 A(6,11,27) 114.0639 -DE/DX = 0.0 ! ! A28 A(12,11,27) 118.6218 -DE/DX = 0.0001 ! ! A29 A(11,12,13) 126.3767 -DE/DX = 0.0 ! ! A30 A(11,12,26) 119.1112 -DE/DX = 0.0001 ! ! A31 A(13,12,26) 114.512 -DE/DX = 0.0 ! ! A32 A(12,13,14) 118.5945 -DE/DX = -0.0001 ! ! A33 A(12,13,18) 123.7375 -DE/DX = 0.0 ! ! A34 A(14,13,18) 117.668 -DE/DX = 0.0001 ! ! A35 A(13,14,15) 121.6928 -DE/DX = -0.0001 ! ! A36 A(13,14,25) 119.1389 -DE/DX = 0.0001 ! ! A37 A(15,14,25) 119.1683 -DE/DX = 0.0 ! ! A38 A(14,15,16) 118.9164 -DE/DX = -0.0001 ! ! A39 A(14,15,24) 121.2037 -DE/DX = 0.0 ! ! A40 A(16,15,24) 119.8799 -DE/DX = 0.0001 ! ! A41 A(15,16,17) 121.1088 -DE/DX = 0.0002 ! ! A42 A(15,16,21) 119.4771 -DE/DX = -0.0001 ! ! A43 A(17,16,21) 119.4141 -DE/DX = -0.0001 ! ! A44 A(16,17,18) 119.3333 -DE/DX = -0.0001 ! ! A45 A(16,17,20) 119.6443 -DE/DX = 0.0001 ! ! A46 A(18,17,20) 121.0223 -DE/DX = 0.0 ! ! A47 A(13,18,17) 121.2806 -DE/DX = -0.0001 ! ! A48 A(13,18,19) 120.2654 -DE/DX = 0.0 ! ! A49 A(17,18,19) 118.4539 -DE/DX = 0.0 ! ! A50 A(16,21,22) 118.311 -DE/DX = 0.0 ! ! A51 A(16,21,23) 118.2922 -DE/DX = -0.0001 ! ! A52 A(22,21,23) 123.3968 -DE/DX = 0.0001 ! ! D1 D(30,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.2439 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 61.2439 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,29) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,28) 180.0 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(29,4,5,28) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D20 D(28,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(28,5,6,11) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,11,27) 180.0 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 180.0 -DE/DX = 0.0 ! ! D29 D(7,6,11,27) 0.0 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) 180.0 -DE/DX = 0.0 ! ! D35 D(6,11,12,26) 0.0 -DE/DX = 0.0 ! ! D36 D(27,11,12,13) 0.0 -DE/DX = 0.0 ! ! D37 D(27,11,12,26) 180.0 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D39 D(11,12,13,18) 0.0 -DE/DX = 0.0 ! ! D40 D(26,12,13,14) 0.0 -DE/DX = 0.0 ! ! D41 D(26,12,13,18) 180.0 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 180.0 -DE/DX = 0.0 ! ! D43 D(12,13,14,25) 0.0 -DE/DX = 0.0 ! ! D44 D(18,13,14,15) 0.0 -DE/DX = 0.0 ! ! D45 D(18,13,14,25) 180.0 -DE/DX = 0.0 ! ! D46 D(12,13,18,17) 180.0 -DE/DX = 0.0 ! ! D47 D(12,13,18,19) 0.0 -DE/DX = 0.0 ! ! D48 D(14,13,18,17) 0.0 -DE/DX = 0.0 ! ! D49 D(14,13,18,19) 180.0 -DE/DX = 0.0 ! ! D50 D(13,14,15,16) 0.0 -DE/DX = 0.0 ! ! D51 D(13,14,15,24) 180.0 -DE/DX = 0.0 ! ! D52 D(25,14,15,16) 180.0 -DE/DX = 0.0 ! ! D53 D(25,14,15,24) 0.0 -DE/DX = 0.0 ! ! D54 D(14,15,16,17) 0.0 -DE/DX = 0.0 ! ! D55 D(14,15,16,21) 180.0 -DE/DX = 0.0 ! ! D56 D(24,15,16,17) 180.0 -DE/DX = 0.0 ! ! D57 D(24,15,16,21) 0.0 -DE/DX = 0.0 ! ! D58 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D59 D(15,16,17,20) 180.0 -DE/DX = 0.0 ! ! D60 D(21,16,17,18) 180.0 -DE/DX = 0.0 ! ! D61 D(21,16,17,20) 0.0 -DE/DX = 0.0 ! ! D62 D(15,16,21,22) 0.0 -DE/DX = 0.0 ! ! D63 D(15,16,21,23) 180.0 -DE/DX = 0.0 ! ! D64 D(17,16,21,22) 180.0 -DE/DX = 0.0 ! ! D65 D(17,16,21,23) 0.0 -DE/DX = 0.0 ! ! D66 D(16,17,18,13) 0.0 -DE/DX = 0.0 ! ! D67 D(16,17,18,19) 180.0 -DE/DX = 0.0 ! ! D68 D(20,17,18,13) 180.0 -DE/DX = 0.0 ! ! D69 D(20,17,18,19) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.428056 3 6 0 1.192397 0.000000 2.076612 4 6 0 1.125764 0.000000 3.478066 5 6 0 2.279060 0.000000 4.232494 6 6 0 3.550789 0.000000 3.625395 7 6 0 3.592670 0.000000 2.225556 8 6 0 2.438900 0.000000 1.450101 9 1 0 2.523478 0.000000 0.372868 10 1 0 4.555659 0.000000 1.726874 11 6 0 4.803087 0.000000 4.368032 12 6 0 4.959034 0.000000 5.706520 13 6 0 6.223475 0.000000 6.428657 14 6 0 6.195541 0.000000 7.836540 15 6 0 7.357152 0.000000 8.585993 16 6 0 8.582920 0.000000 7.927250 17 6 0 8.652390 0.000000 6.534072 18 6 0 7.484605 0.000000 5.799019 19 1 0 7.555052 0.000000 4.719618 20 1 0 9.616689 0.000000 6.047188 21 7 0 9.812633 0.000000 8.703706 22 8 0 9.727608 0.000000 9.932636 23 8 0 10.885562 0.000000 8.098179 24 1 0 7.326505 0.000000 9.665760 25 1 0 5.238939 0.000000 8.345222 26 1 0 4.078423 0.000000 6.340627 27 1 0 5.689716 0.000000 3.741022 28 1 0 2.190559 0.000000 5.311552 29 1 0 0.151530 0.000000 3.950983 30 1 0 -1.046277 0.000000 -0.294882 31 1 0 0.490581 0.893985 -0.392569 32 1 0 0.490581 -0.893985 -0.392569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428056 0.000000 3 C 2.394604 1.357364 0.000000 4 C 3.655720 2.338779 1.403037 0.000000 5 C 4.807090 3.613722 2.414262 1.378134 0.000000 6 C 5.074602 4.175692 2.821478 2.429496 1.409206 7 C 4.226154 3.680120 2.404890 2.766660 2.398619 8 C 2.837434 2.439000 1.395093 2.415982 2.786980 9 H 2.550876 2.735208 2.162064 3.405269 3.867357 10 H 4.871973 4.565449 3.381397 3.851085 3.385415 11 C 6.492253 5.631439 4.276410 3.783483 2.527663 12 C 7.560184 6.549601 5.231040 4.433955 3.058596 13 C 8.947585 7.983587 6.652221 5.890046 4.514592 14 C 9.989799 8.913663 7.629431 6.685726 5.322402 15 C 11.306943 10.264684 8.965279 8.057363 6.688794 16 C 11.683655 10.765967 9.426016 8.683571 7.306837 17 C 10.842414 10.046654 8.690250 8.123378 6.776178 18 C 9.468259 8.667447 7.310827 6.769171 5.436147 19 H 8.908063 8.240946 6.889764 6.548067 5.298431 20 H 11.359981 10.668509 9.313117 8.871087 7.558697 21 N 13.116488 12.215681 10.873217 10.137505 8.760506 22 O 13.902647 12.921077 11.600299 10.754217 9.379364 23 O 13.567460 12.766597 11.411254 10.798106 9.434797 24 H 12.128669 11.024403 9.758199 8.759952 7.416002 25 H 9.853385 8.677192 7.461231 6.372394 5.067091 26 H 7.539038 6.384896 5.148881 4.112475 2.771630 27 H 6.809413 6.141879 4.795428 4.571520 3.445884 28 H 5.745531 4.458710 3.385434 2.120249 1.082681 29 H 3.953887 2.527474 2.143985 1.082950 2.146074 30 H 1.087038 2.015741 3.261234 4.353493 5.617384 31 H 1.092698 2.086756 2.718200 4.022994 5.038757 32 H 1.092698 2.086756 2.718200 4.022994 5.038757 6 7 8 9 10 6 C 0.000000 7 C 1.400466 0.000000 8 C 2.442989 1.390149 0.000000 9 H 3.410909 2.139071 1.080549 0.000000 10 H 2.148057 1.084450 2.134777 2.441945 0.000000 11 C 1.455940 2.460754 3.755489 4.599777 2.652722 12 C 2.512814 3.739527 4.946531 5.863427 4.000037 13 C 3.873181 4.958548 6.253721 7.096659 4.988826 14 C 4.972771 6.185311 7.409382 8.318079 6.325917 15 C 6.252674 7.390973 8.666611 9.529944 7.409175 16 C 6.620294 7.577064 8.927621 9.684293 7.393476 17 C 5.872541 6.645606 8.028338 8.690455 6.316040 18 C 4.494391 5.283635 6.661248 7.352272 5.016084 19 H 4.151078 4.681967 6.071634 6.649133 4.237083 20 H 6.531479 7.133980 8.523723 9.083587 6.654257 21 N 8.062254 8.980778 10.343438 11.069537 8.735672 22 O 8.828045 9.850713 11.183856 11.970324 9.699669 23 O 8.590966 9.363438 10.749094 11.384414 8.981158 24 H 7.123345 8.324552 9.559589 10.460732 8.408538 25 H 5.012646 6.337232 7.441969 8.422123 6.653525 26 H 2.766023 4.143642 5.158030 6.167009 4.638370 27 H 2.142050 2.587322 3.976948 4.622718 2.311466 28 H 2.166414 3.389585 3.869428 4.949892 4.294603 29 H 3.414816 3.849486 3.389170 4.292906 4.933864 30 H 6.041654 5.279435 3.897618 3.631672 5.955601 31 H 5.129143 4.156530 2.826763 2.348994 4.670772 32 H 5.129143 4.156530 2.826763 2.348994 4.670772 11 12 13 14 15 11 C 0.000000 12 C 1.347542 0.000000 13 C 2.502735 1.456123 0.000000 14 C 3.737576 2.462912 1.408159 0.000000 15 C 4.930968 3.747310 2.437072 1.382396 0.000000 16 C 5.191837 4.250199 2.795131 2.389101 1.391564 17 C 4.416884 3.784934 2.431201 2.780743 2.426525 18 C 3.039451 2.527265 1.409572 2.411053 2.789886 19 H 2.774333 2.777280 2.166544 3.400511 3.871436 20 H 5.098071 4.670097 3.414589 3.860833 3.398682 21 N 6.625227 5.704433 4.249459 3.719588 2.458302 22 O 7.430728 6.371762 4.955483 4.107203 2.726263 23 O 7.135159 6.390913 4.952005 4.697313 3.561971 24 H 5.868012 4.613080 3.419870 2.150611 1.080202 25 H 4.001001 2.653506 2.154653 1.083441 2.131853 26 H 2.101492 1.085157 2.146857 2.592285 3.973881 27 H 1.085934 2.096922 2.740125 4.126636 5.123874 28 H 2.777685 2.796507 4.184775 4.734495 6.116833 29 H 4.670215 5.118007 6.558002 7.185236 8.567631 30 H 7.480496 8.490028 9.902286 10.888707 12.226510 31 H 6.485386 7.613486 8.955133 10.053059 11.338588 32 H 6.485386 7.613486 8.955133 10.053059 11.338588 16 17 18 19 20 16 C 0.000000 17 C 1.394909 0.000000 18 C 2.394924 1.379864 0.000000 19 H 3.368296 2.120471 1.081698 0.000000 20 H 2.145533 1.080244 2.146478 2.452099 0.000000 21 N 1.454331 2.460381 3.722488 4.579261 2.663735 22 O 2.309087 3.564594 4.702961 5.647615 3.887031 23 O 2.308978 2.726442 4.105197 4.744152 2.411764 24 H 2.144993 3.400800 3.869972 4.951420 4.282407 25 H 3.370001 3.864183 3.395020 4.302253 4.944255 26 H 4.775757 4.578056 3.448973 3.835963 5.546034 27 H 5.088726 4.071679 2.730748 2.106449 4.554066 28 H 6.906819 6.576459 5.316441 5.397052 7.462477 29 H 9.321965 8.884648 7.562356 7.443314 9.694498 30 H 12.661946 11.861651 10.483872 9.956307 12.406477 31 H 11.640642 10.742099 9.383568 8.765866 11.205156 32 H 11.640642 10.742099 9.383568 8.765866 11.205156 21 22 23 24 25 21 N 0.000000 22 O 1.231868 0.000000 23 O 1.232005 2.169352 0.000000 24 H 2.665780 2.415888 3.888983 0.000000 25 H 4.587722 4.761096 5.652024 2.470173 0.000000 26 H 6.202041 6.694461 7.030371 4.648284 2.316289 27 H 6.451875 7.391932 6.780976 6.146675 4.626214 28 H 8.342825 8.840900 9.130628 6.733281 4.300671 29 H 10.766861 11.290767 11.507331 9.172729 6.722430 30 H 14.102855 14.855259 14.588086 13.012220 10.684350 31 H 13.055347 13.882785 13.451678 12.194222 9.984743 32 H 13.055347 13.882785 13.451678 12.194222 9.984743 26 27 28 29 30 26 H 0.000000 27 H 3.058465 0.000000 28 H 2.150123 3.835448 0.000000 29 H 4.596835 5.542164 2.451282 0.000000 30 H 8.384064 7.852523 6.473732 4.411588 0.000000 31 H 7.681650 6.701998 6.018814 4.447539 1.780641 32 H 7.681650 6.701998 6.018814 4.447539 1.780641 31 32 31 H 0.000000 32 H 1.787970 0.000000 Stoichiometry C15H13NO3 Framework group CS[SG(C15H11NO3),X(H2)] Deg. of freedom 60 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.630044 -3.018096 0.000000 2 8 0 6.134886 -1.678633 -0.000000 3 6 0 4.791584 -1.483757 -0.000000 4 6 0 4.368149 -0.146141 -0.000000 5 6 0 3.024813 0.161595 -0.000000 6 6 0 2.042482 -0.848795 0.000000 7 6 0 2.488573 -2.176314 0.000000 8 6 0 3.839644 -2.503608 0.000000 9 1 0 4.133828 -3.543339 0.000000 10 1 0 1.758236 -2.977962 0.000000 11 6 0 0.610374 -0.586446 0.000000 12 6 0 -0.000000 0.614934 -0.000000 13 6 0 -1.436390 0.853845 -0.000000 14 6 0 -1.898352 2.184072 -0.000000 15 6 0 -3.247762 2.484259 -0.000000 16 6 0 -4.169077 1.441366 -0.000000 17 6 0 -3.751173 0.110529 0.000000 18 6 0 -2.400965 -0.174011 0.000000 19 1 0 -2.092774 -1.210876 0.000000 20 1 0 -4.486829 -0.680507 0.000000 21 7 0 -5.591728 1.743267 0.000000 22 8 0 -5.938091 2.925439 -0.000000 23 8 0 -6.388137 0.803283 0.000000 24 1 0 -3.593411 3.507668 -0.000000 25 1 0 -1.177473 2.992885 -0.000000 26 1 0 0.606112 1.515042 -0.000000 27 1 0 -0.003844 -1.481984 0.000000 28 1 0 2.733676 1.204398 -0.000000 29 1 0 5.117967 0.635238 -0.000000 30 1 0 7.713659 -2.931903 0.000000 31 1 0 6.306014 -3.556413 0.893985 32 1 0 6.306014 -3.556413 -0.893985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0901657 0.0989081 0.0944960 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C15H13N1O3\ESSELMAN\04- Apr-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Chlorofo rm)\\C15H13O3N trans-Knoevenagel 1 Cs (chloroform)\\0,1\C,0.,0.,0.\O,0 .,0.,1.428055522\C,1.1923972038,0.,2.0766119477\C,1.1257641155,0.,3.47 80661193\C,2.2790602583,0.,4.2324937577\C,3.5507886286,0.,3.6253948388 \C,3.5926702416,0.,2.225555632\C,2.4389004131,0.,1.450101313\H,2.52347 77981,0.,0.3728678046\H,4.5556592774,0.,1.7268736035\C,4.8030869059,0. ,4.3680315921\C,4.9590335499,0.,5.7065199063\C,6.223474978,0.,6.428657 409\C,6.1955408131,0.,7.8365396637\C,7.3571516496,0.,8.5859926958\C,8. 5829195817,0.,7.927249801\C,8.6523900227,0.,6.534071876\C,7.4846049694 ,0.,5.7990193924\H,7.5550515036,0.,4.719617703\H,9.6166885235,0.,6.047 1877975\N,9.812633449,0.,8.70370578\O,9.7276076902,0.,9.9326356343\O,1 0.8855616121,0.,8.0981792561\H,7.3265053507,0.,9.66576025\H,5.23893866 77,0.,8.3452216234\H,4.0784233366,0.,6.3406270111\H,5.6897156631,0.,3. 7410216173\H,2.1905587891,0.,5.3115518374\H,0.151530267,0.,3.950982757 \H,-1.0462767939,0.,-0.2948823038\H,0.4905809437,0.8939849999,-0.39256 88777\H,0.4905809437,-0.8939849999,-0.3925688777\\Version=ES64L-G16Rev C.01\State=1-A'\HF=-860.0031459\RMSD=5.209e-09\RMSF=9.368e-05\Dipole=- 2.9384437,0.,-2.8300114\Quadrupole=-15.9441921,3.7131336,12.2310585,0. ,-14.8790666,0.\PG=CS [SG(C15H11N1O3),X(H2)]\\@ The archive entry for this job was punched. AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 43 minutes 17.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 44.6 seconds. File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 4 08:48:44 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/238649/Gau-127192.chk" --------------------------------------------- C15H13O3N trans-Knoevenagel 1 Cs (chloroform) --------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. O,0,0.,0.,1.428055522 C,0,1.1923972038,0.,2.0766119477 C,0,1.1257641155,0.,3.4780661193 C,0,2.2790602583,0.,4.2324937577 C,0,3.5507886286,0.,3.6253948388 C,0,3.5926702416,0.,2.225555632 C,0,2.4389004131,0.,1.450101313 H,0,2.5234777981,0.,0.3728678046 H,0,4.5556592774,0.,1.7268736035 C,0,4.8030869059,0.,4.3680315921 C,0,4.9590335499,0.,5.7065199063 C,0,6.223474978,0.,6.428657409 C,0,6.1955408131,0.,7.8365396637 C,0,7.3571516496,0.,8.5859926958 C,0,8.5829195817,0.,7.927249801 C,0,8.6523900227,0.,6.534071876 C,0,7.4846049694,0.,5.7990193924 H,0,7.5550515036,0.,4.719617703 H,0,9.6166885235,0.,6.0471877975 N,0,9.812633449,0.,8.70370578 O,0,9.7276076902,0.,9.9326356343 O,0,10.8855616121,0.,8.0981792561 H,0,7.3265053507,0.,9.66576025 H,0,5.2389386677,0.,8.3452216234 H,0,4.0784233366,0.,6.3406270111 H,0,5.6897156631,0.,3.7410216173 H,0,2.1905587891,0.,5.3115518374 H,0,0.151530267,0.,3.950982757 H,0,-1.0462767939,0.,-0.2948823038 H,0,0.4905809437,0.8939849999,-0.3925688777 H,0,0.4905809437,-0.8939849999,-0.3925688777 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4281 calculate D2E/DX2 analytically ! ! R2 R(1,30) 1.087 calculate D2E/DX2 analytically ! ! R3 R(1,31) 1.0927 calculate D2E/DX2 analytically ! ! R4 R(1,32) 1.0927 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3574 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.403 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3951 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3781 calculate D2E/DX2 analytically ! ! R9 R(4,29) 1.083 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4092 calculate D2E/DX2 analytically ! ! R11 R(5,28) 1.0827 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4005 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4559 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3901 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0844 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0805 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3475 calculate D2E/DX2 analytically ! ! R18 R(11,27) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.4561 calculate D2E/DX2 analytically ! ! R20 R(12,26) 1.0852 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.4082 calculate D2E/DX2 analytically ! ! R22 R(13,18) 1.4096 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3824 calculate D2E/DX2 analytically ! ! R24 R(14,25) 1.0834 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.3916 calculate D2E/DX2 analytically ! ! R26 R(15,24) 1.0802 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.3949 calculate D2E/DX2 analytically ! ! R28 R(16,21) 1.4543 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3799 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.0802 calculate D2E/DX2 analytically ! ! R31 R(18,19) 1.0817 calculate D2E/DX2 analytically ! ! R32 R(21,22) 1.2319 calculate D2E/DX2 analytically ! ! R33 R(21,23) 1.232 calculate D2E/DX2 analytically ! ! A1 A(2,1,30) 105.7399 calculate D2E/DX2 analytically ! ! A2 A(2,1,31) 111.0551 calculate D2E/DX2 analytically ! ! A3 A(2,1,32) 111.0551 calculate D2E/DX2 analytically ! ! A4 A(30,1,31) 109.5524 calculate D2E/DX2 analytically ! ! A5 A(30,1,32) 109.5524 calculate D2E/DX2 analytically ! ! A6 A(31,1,32) 109.799 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.5422 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 115.8201 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 124.773 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.4069 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.4686 calculate D2E/DX2 analytically ! ! A12 A(3,4,29) 118.6152 calculate D2E/DX2 analytically ! ! A13 A(5,4,29) 120.9163 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.2904 calculate D2E/DX2 analytically ! ! A15 A(4,5,28) 118.5019 calculate D2E/DX2 analytically ! ! A16 A(6,5,28) 120.2077 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 117.2326 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 123.8123 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 118.955 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 122.1915 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.091 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 118.7175 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.41 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 121.1741 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.416 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 127.3143 calculate D2E/DX2 analytically ! ! A27 A(6,11,27) 114.0639 calculate D2E/DX2 analytically ! ! A28 A(12,11,27) 118.6218 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 126.3767 calculate D2E/DX2 analytically ! ! A30 A(11,12,26) 119.1112 calculate D2E/DX2 analytically ! ! A31 A(13,12,26) 114.512 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 118.5945 calculate D2E/DX2 analytically ! ! A33 A(12,13,18) 123.7375 calculate D2E/DX2 analytically ! ! A34 A(14,13,18) 117.668 calculate D2E/DX2 analytically ! ! A35 A(13,14,15) 121.6928 calculate D2E/DX2 analytically ! ! A36 A(13,14,25) 119.1389 calculate D2E/DX2 analytically ! ! A37 A(15,14,25) 119.1683 calculate D2E/DX2 analytically ! ! A38 A(14,15,16) 118.9164 calculate D2E/DX2 analytically ! ! A39 A(14,15,24) 121.2037 calculate D2E/DX2 analytically ! ! A40 A(16,15,24) 119.8799 calculate D2E/DX2 analytically ! ! A41 A(15,16,17) 121.1088 calculate D2E/DX2 analytically ! ! A42 A(15,16,21) 119.4771 calculate D2E/DX2 analytically ! ! A43 A(17,16,21) 119.4141 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 119.3333 calculate D2E/DX2 analytically ! ! A45 A(16,17,20) 119.6443 calculate D2E/DX2 analytically ! ! A46 A(18,17,20) 121.0223 calculate D2E/DX2 analytically ! ! A47 A(13,18,17) 121.2806 calculate D2E/DX2 analytically ! ! A48 A(13,18,19) 120.2654 calculate D2E/DX2 analytically ! ! A49 A(17,18,19) 118.4539 calculate D2E/DX2 analytically ! ! A50 A(16,21,22) 118.311 calculate D2E/DX2 analytically ! ! A51 A(16,21,23) 118.2922 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 123.3968 calculate D2E/DX2 analytically ! ! D1 D(30,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(31,1,2,3) -61.2439 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) 61.2439 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,29) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,29) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,28) 180.0 calculate D2E/DX2 analytically ! ! D16 D(29,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D17 D(29,4,5,28) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D20 D(28,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D21 D(28,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,11,27) 180.0 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,12) 180.0 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,27) 0.0 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D34 D(6,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D35 D(6,11,12,26) 0.0 calculate D2E/DX2 analytically ! ! D36 D(27,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D37 D(27,11,12,26) 180.0 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,14) 180.0 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,18) 0.0 calculate D2E/DX2 analytically ! ! D40 D(26,12,13,14) 0.0 calculate D2E/DX2 analytically ! ! D41 D(26,12,13,18) 180.0 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 180.0 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,25) 0.0 calculate D2E/DX2 analytically ! ! D44 D(18,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D45 D(18,13,14,25) 180.0 calculate D2E/DX2 analytically ! ! D46 D(12,13,18,17) 180.0 calculate D2E/DX2 analytically ! ! D47 D(12,13,18,19) 0.0 calculate D2E/DX2 analytically ! ! D48 D(14,13,18,17) 0.0 calculate D2E/DX2 analytically ! ! D49 D(14,13,18,19) 180.0 calculate D2E/DX2 analytically ! ! D50 D(13,14,15,16) 0.0 calculate D2E/DX2 analytically ! ! D51 D(13,14,15,24) 180.0 calculate D2E/DX2 analytically ! ! D52 D(25,14,15,16) 180.0 calculate D2E/DX2 analytically ! ! D53 D(25,14,15,24) 0.0 calculate D2E/DX2 analytically ! ! D54 D(14,15,16,17) 0.0 calculate D2E/DX2 analytically ! ! D55 D(14,15,16,21) 180.0 calculate D2E/DX2 analytically ! ! D56 D(24,15,16,17) 180.0 calculate D2E/DX2 analytically ! ! D57 D(24,15,16,21) 0.0 calculate D2E/DX2 analytically ! ! D58 D(15,16,17,18) 0.0 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,20) 180.0 calculate D2E/DX2 analytically ! ! D60 D(21,16,17,18) 180.0 calculate D2E/DX2 analytically ! ! D61 D(21,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D62 D(15,16,21,22) 0.0 calculate D2E/DX2 analytically ! ! D63 D(15,16,21,23) 180.0 calculate D2E/DX2 analytically ! ! D64 D(17,16,21,22) 180.0 calculate D2E/DX2 analytically ! ! D65 D(17,16,21,23) 0.0 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,13) 0.0 calculate D2E/DX2 analytically ! ! D67 D(16,17,18,19) 180.0 calculate D2E/DX2 analytically ! ! D68 D(20,17,18,13) 180.0 calculate D2E/DX2 analytically ! ! D69 D(20,17,18,19) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.000000 -0.000000 0.000000 2 8 0 0.000000 0.000000 1.428056 3 6 0 1.192397 0.000000 2.076612 4 6 0 1.125764 0.000000 3.478066 5 6 0 2.279060 0.000000 4.232494 6 6 0 3.550789 0.000000 3.625395 7 6 0 3.592670 -0.000000 2.225556 8 6 0 2.438900 -0.000000 1.450101 9 1 0 2.523478 -0.000000 0.372868 10 1 0 4.555659 -0.000000 1.726874 11 6 0 4.803087 -0.000000 4.368032 12 6 0 4.959034 0.000000 5.706520 13 6 0 6.223475 0.000000 6.428657 14 6 0 6.195541 0.000000 7.836540 15 6 0 7.357152 0.000000 8.585993 16 6 0 8.582920 -0.000000 7.927250 17 6 0 8.652390 -0.000000 6.534072 18 6 0 7.484605 -0.000000 5.799019 19 1 0 7.555052 -0.000000 4.719618 20 1 0 9.616689 -0.000000 6.047188 21 7 0 9.812633 -0.000000 8.703706 22 8 0 9.727608 0.000000 9.932636 23 8 0 10.885562 -0.000000 8.098179 24 1 0 7.326505 0.000000 9.665760 25 1 0 5.238939 0.000000 8.345222 26 1 0 4.078423 0.000000 6.340627 27 1 0 5.689716 -0.000000 3.741022 28 1 0 2.190559 0.000000 5.311552 29 1 0 0.151530 0.000000 3.950983 30 1 0 -1.046277 0.000000 -0.294882 31 1 0 0.490581 0.893985 -0.392569 32 1 0 0.490581 -0.893985 -0.392569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428056 0.000000 3 C 2.394604 1.357364 0.000000 4 C 3.655720 2.338779 1.403037 0.000000 5 C 4.807090 3.613722 2.414262 1.378134 0.000000 6 C 5.074602 4.175692 2.821478 2.429496 1.409206 7 C 4.226154 3.680120 2.404890 2.766660 2.398619 8 C 2.837434 2.439000 1.395093 2.415982 2.786980 9 H 2.550876 2.735208 2.162064 3.405269 3.867357 10 H 4.871973 4.565449 3.381397 3.851085 3.385415 11 C 6.492253 5.631439 4.276410 3.783483 2.527663 12 C 7.560184 6.549601 5.231040 4.433955 3.058596 13 C 8.947585 7.983587 6.652221 5.890046 4.514592 14 C 9.989799 8.913663 7.629431 6.685726 5.322402 15 C 11.306943 10.264684 8.965279 8.057363 6.688794 16 C 11.683655 10.765967 9.426016 8.683571 7.306837 17 C 10.842414 10.046654 8.690250 8.123378 6.776178 18 C 9.468259 8.667447 7.310827 6.769171 5.436147 19 H 8.908063 8.240946 6.889764 6.548067 5.298431 20 H 11.359981 10.668509 9.313117 8.871087 7.558697 21 N 13.116488 12.215681 10.873217 10.137505 8.760506 22 O 13.902647 12.921077 11.600299 10.754217 9.379364 23 O 13.567460 12.766597 11.411254 10.798106 9.434797 24 H 12.128669 11.024403 9.758199 8.759952 7.416002 25 H 9.853385 8.677192 7.461231 6.372394 5.067091 26 H 7.539038 6.384896 5.148881 4.112475 2.771630 27 H 6.809413 6.141879 4.795428 4.571520 3.445884 28 H 5.745531 4.458710 3.385434 2.120249 1.082681 29 H 3.953887 2.527474 2.143985 1.082950 2.146074 30 H 1.087038 2.015741 3.261234 4.353493 5.617384 31 H 1.092698 2.086756 2.718200 4.022994 5.038757 32 H 1.092698 2.086756 2.718200 4.022994 5.038757 6 7 8 9 10 6 C 0.000000 7 C 1.400466 0.000000 8 C 2.442989 1.390149 0.000000 9 H 3.410909 2.139071 1.080549 0.000000 10 H 2.148057 1.084450 2.134777 2.441945 0.000000 11 C 1.455940 2.460754 3.755489 4.599777 2.652722 12 C 2.512814 3.739527 4.946531 5.863427 4.000037 13 C 3.873181 4.958548 6.253721 7.096659 4.988826 14 C 4.972771 6.185311 7.409382 8.318079 6.325917 15 C 6.252674 7.390973 8.666611 9.529944 7.409175 16 C 6.620294 7.577064 8.927621 9.684293 7.393476 17 C 5.872541 6.645606 8.028338 8.690455 6.316040 18 C 4.494391 5.283635 6.661248 7.352272 5.016084 19 H 4.151078 4.681967 6.071634 6.649133 4.237083 20 H 6.531479 7.133980 8.523723 9.083587 6.654257 21 N 8.062254 8.980778 10.343438 11.069537 8.735672 22 O 8.828045 9.850713 11.183856 11.970324 9.699669 23 O 8.590966 9.363438 10.749094 11.384414 8.981158 24 H 7.123345 8.324552 9.559589 10.460732 8.408538 25 H 5.012646 6.337232 7.441969 8.422123 6.653525 26 H 2.766023 4.143642 5.158030 6.167009 4.638370 27 H 2.142050 2.587322 3.976948 4.622718 2.311466 28 H 2.166414 3.389585 3.869428 4.949892 4.294603 29 H 3.414816 3.849486 3.389170 4.292906 4.933864 30 H 6.041654 5.279435 3.897618 3.631672 5.955601 31 H 5.129143 4.156530 2.826763 2.348994 4.670772 32 H 5.129143 4.156530 2.826763 2.348994 4.670772 11 12 13 14 15 11 C 0.000000 12 C 1.347542 0.000000 13 C 2.502735 1.456123 0.000000 14 C 3.737576 2.462912 1.408159 0.000000 15 C 4.930968 3.747310 2.437072 1.382396 0.000000 16 C 5.191837 4.250199 2.795131 2.389101 1.391564 17 C 4.416884 3.784934 2.431201 2.780743 2.426525 18 C 3.039451 2.527265 1.409572 2.411053 2.789886 19 H 2.774333 2.777280 2.166544 3.400511 3.871436 20 H 5.098071 4.670097 3.414589 3.860833 3.398682 21 N 6.625227 5.704433 4.249459 3.719588 2.458302 22 O 7.430728 6.371762 4.955483 4.107203 2.726263 23 O 7.135159 6.390913 4.952005 4.697313 3.561971 24 H 5.868012 4.613080 3.419870 2.150611 1.080202 25 H 4.001001 2.653506 2.154653 1.083441 2.131853 26 H 2.101492 1.085157 2.146857 2.592285 3.973881 27 H 1.085934 2.096922 2.740125 4.126636 5.123874 28 H 2.777685 2.796507 4.184775 4.734495 6.116833 29 H 4.670215 5.118007 6.558002 7.185236 8.567631 30 H 7.480496 8.490028 9.902286 10.888707 12.226510 31 H 6.485386 7.613486 8.955133 10.053059 11.338588 32 H 6.485386 7.613486 8.955133 10.053059 11.338588 16 17 18 19 20 16 C 0.000000 17 C 1.394909 0.000000 18 C 2.394924 1.379864 0.000000 19 H 3.368296 2.120471 1.081698 0.000000 20 H 2.145533 1.080244 2.146478 2.452099 0.000000 21 N 1.454331 2.460381 3.722488 4.579261 2.663735 22 O 2.309087 3.564594 4.702961 5.647615 3.887031 23 O 2.308978 2.726442 4.105197 4.744152 2.411764 24 H 2.144993 3.400800 3.869972 4.951420 4.282407 25 H 3.370001 3.864183 3.395020 4.302253 4.944255 26 H 4.775757 4.578056 3.448973 3.835963 5.546034 27 H 5.088726 4.071679 2.730748 2.106449 4.554066 28 H 6.906819 6.576459 5.316441 5.397052 7.462477 29 H 9.321965 8.884648 7.562356 7.443314 9.694498 30 H 12.661946 11.861651 10.483872 9.956307 12.406477 31 H 11.640642 10.742099 9.383568 8.765866 11.205156 32 H 11.640642 10.742099 9.383568 8.765866 11.205156 21 22 23 24 25 21 N 0.000000 22 O 1.231868 0.000000 23 O 1.232005 2.169352 0.000000 24 H 2.665780 2.415888 3.888983 0.000000 25 H 4.587722 4.761096 5.652024 2.470173 0.000000 26 H 6.202041 6.694461 7.030371 4.648284 2.316289 27 H 6.451875 7.391932 6.780976 6.146675 4.626214 28 H 8.342825 8.840900 9.130628 6.733281 4.300671 29 H 10.766861 11.290767 11.507331 9.172729 6.722430 30 H 14.102855 14.855259 14.588086 13.012220 10.684350 31 H 13.055347 13.882785 13.451678 12.194222 9.984743 32 H 13.055347 13.882785 13.451678 12.194222 9.984743 26 27 28 29 30 26 H 0.000000 27 H 3.058465 0.000000 28 H 2.150123 3.835448 0.000000 29 H 4.596835 5.542164 2.451282 0.000000 30 H 8.384064 7.852523 6.473732 4.411588 0.000000 31 H 7.681650 6.701998 6.018814 4.447539 1.780641 32 H 7.681650 6.701998 6.018814 4.447539 1.780641 31 32 31 H 0.000000 32 H 1.787970 0.000000 Stoichiometry C15H13NO3 Framework group CS[SG(C15H11NO3),X(H2)] Deg. of freedom 60 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.630044 -3.018096 0.000000 2 8 0 6.134886 -1.678633 0.000000 3 6 0 4.791584 -1.483757 0.000000 4 6 0 4.368149 -0.146141 0.000000 5 6 0 3.024813 0.161595 0.000000 6 6 0 2.042482 -0.848795 0.000000 7 6 0 2.488573 -2.176314 0.000000 8 6 0 3.839644 -2.503608 0.000000 9 1 0 4.133828 -3.543339 0.000000 10 1 0 1.758236 -2.977962 0.000000 11 6 0 0.610374 -0.586446 0.000000 12 6 0 -0.000000 0.614934 0.000000 13 6 0 -1.436390 0.853845 -0.000000 14 6 0 -1.898352 2.184072 -0.000000 15 6 0 -3.247762 2.484259 -0.000000 16 6 0 -4.169077 1.441366 -0.000000 17 6 0 -3.751173 0.110529 -0.000000 18 6 0 -2.400965 -0.174011 -0.000000 19 1 0 -2.092774 -1.210876 -0.000000 20 1 0 -4.486829 -0.680507 -0.000000 21 7 0 -5.591728 1.743267 -0.000000 22 8 0 -5.938091 2.925439 -0.000000 23 8 0 -6.388137 0.803283 -0.000000 24 1 0 -3.593411 3.507668 -0.000000 25 1 0 -1.177473 2.992885 -0.000000 26 1 0 0.606112 1.515042 0.000000 27 1 0 -0.003844 -1.481984 -0.000000 28 1 0 2.733676 1.204398 0.000000 29 1 0 5.117967 0.635238 0.000000 30 1 0 7.713659 -2.931903 0.000000 31 1 0 6.306014 -3.556413 0.893985 32 1 0 6.306014 -3.556413 -0.893985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0901657 0.0989081 0.0944960 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 460 symmetry adapted cartesian basis functions of A' symmetry. There are 169 symmetry adapted cartesian basis functions of A" symmetry. There are 422 symmetry adapted basis functions of A' symmetry. There are 169 symmetry adapted basis functions of A" symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1219.8101744700 Hartrees. NAtoms= 32 NActive= 32 NUniq= 31 SFac= 1.07D+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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 591 RedAO= T EigKep= 1.09D-06 NBF= 422 169 NBsUse= 586 1.00D-06 EigRej= 7.28D-07 NBFU= 417 169 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238649/Gau-127192.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. Inv3: Mode=1 IEnd= 20389347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2527 471. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2501 451. Error on total polarization charges = 0.01748 SCF Done: E(RB3LYP) = -860.003145945 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 586 NBasis= 591 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 586 NOA= 67 NOB= 67 NVA= 519 NVB= 519 **** Warning!!: The largest alpha MO coefficient is 0.15578785D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 96. 96 vectors produced by pass 0 Test12= 3.62D-14 1.04D-09 XBig12= 1.08D+03 2.83D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.62D-14 1.04D-09 XBig12= 1.29D+02 4.55D+00. 96 vectors produced by pass 2 Test12= 3.62D-14 1.04D-09 XBig12= 1.82D+00 2.13D-01. 96 vectors produced by pass 3 Test12= 3.62D-14 1.04D-09 XBig12= 9.49D-03 1.59D-02. 96 vectors produced by pass 4 Test12= 3.62D-14 1.04D-09 XBig12= 2.93D-05 5.30D-04. 91 vectors produced by pass 5 Test12= 3.62D-14 1.04D-09 XBig12= 6.14D-08 2.25D-05. 45 vectors produced by pass 6 Test12= 3.62D-14 1.04D-09 XBig12= 1.07D-10 8.35D-07. 3 vectors produced by pass 7 Test12= 3.62D-14 1.04D-09 XBig12= 1.38D-13 4.11D-08. 1 vectors produced by pass 8 Test12= 3.62D-14 1.04D-09 XBig12= 1.27D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 620 with 96 vectors. Isotropic polarizability for W= 0.000000 349.54 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") 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") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (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 -- -19.17012 -19.16371 -19.16363 -14.55842 -10.24960 Alpha occ. eigenvalues -- -10.23826 -10.22868 -10.21351 -10.20319 -10.20310 Alpha occ. eigenvalues -- -10.19604 -10.19579 -10.19528 -10.19265 -10.18988 Alpha occ. eigenvalues -- -10.18887 -10.18792 -10.18424 -10.18306 -1.23665 Alpha occ. eigenvalues -- -1.08325 -1.06191 -0.89963 -0.87672 -0.83692 Alpha occ. eigenvalues -- -0.80147 -0.77799 -0.77002 -0.75759 -0.72306 Alpha occ. eigenvalues -- -0.69206 -0.64324 -0.63013 -0.62682 -0.60052 Alpha occ. eigenvalues -- -0.57605 -0.56949 -0.54936 -0.54368 -0.52974 Alpha occ. eigenvalues -- -0.51868 -0.50373 -0.48573 -0.48124 -0.47333 Alpha occ. eigenvalues -- -0.46554 -0.46121 -0.44897 -0.43865 -0.42975 Alpha occ. eigenvalues -- -0.40797 -0.40633 -0.40622 -0.39819 -0.37493 Alpha occ. eigenvalues -- -0.37454 -0.36159 -0.35703 -0.34242 -0.32695 Alpha occ. eigenvalues -- -0.32686 -0.32269 -0.30580 -0.28364 -0.27497 Alpha occ. eigenvalues -- -0.27178 -0.21770 Alpha virt. eigenvalues -- -0.11098 -0.05862 -0.03486 -0.02773 -0.00172 Alpha virt. eigenvalues -- -0.00015 0.00671 0.01024 0.02028 0.02312 Alpha virt. eigenvalues -- 0.03515 0.03692 0.03792 0.04019 0.04475 Alpha virt. eigenvalues -- 0.04720 0.05227 0.05883 0.06148 0.06913 Alpha virt. eigenvalues -- 0.07443 0.07845 0.08423 0.08760 0.08926 Alpha virt. eigenvalues -- 0.09097 0.10331 0.10629 0.11233 0.11875 Alpha virt. eigenvalues -- 0.11952 0.12329 0.13049 0.13091 0.13410 Alpha virt. eigenvalues -- 0.13830 0.13963 0.14136 0.14378 0.14597 Alpha virt. eigenvalues -- 0.15221 0.15422 0.15539 0.15567 0.16249 Alpha virt. eigenvalues -- 0.16948 0.17124 0.17704 0.18270 0.18295 Alpha virt. eigenvalues -- 0.18332 0.18659 0.19448 0.19488 0.19931 Alpha virt. eigenvalues -- 0.19946 0.20238 0.20431 0.20858 0.20984 Alpha virt. eigenvalues -- 0.21064 0.21637 0.22465 0.22469 0.22551 Alpha virt. eigenvalues -- 0.22733 0.23036 0.23775 0.23874 0.24055 Alpha virt. eigenvalues -- 0.24384 0.24962 0.25531 0.25951 0.26576 Alpha virt. eigenvalues -- 0.27750 0.27799 0.27967 0.28259 0.28359 Alpha virt. eigenvalues -- 0.28710 0.29368 0.29441 0.30273 0.30948 Alpha virt. eigenvalues -- 0.31167 0.31325 0.32418 0.32817 0.33346 Alpha virt. eigenvalues -- 0.33771 0.33931 0.34439 0.35147 0.35425 Alpha virt. eigenvalues -- 0.36245 0.37318 0.38734 0.39324 0.40195 Alpha virt. eigenvalues -- 0.40923 0.41496 0.42036 0.42177 0.43969 Alpha virt. eigenvalues -- 0.44577 0.45399 0.46348 0.47005 0.47382 Alpha virt. eigenvalues -- 0.47575 0.48020 0.48605 0.49580 0.50003 Alpha virt. eigenvalues -- 0.50631 0.51276 0.51611 0.51746 0.51901 Alpha virt. eigenvalues -- 0.52110 0.52321 0.52537 0.53727 0.53990 Alpha virt. eigenvalues -- 0.54361 0.55181 0.55339 0.56456 0.56613 Alpha virt. eigenvalues -- 0.57194 0.57494 0.58866 0.58904 0.59455 Alpha virt. eigenvalues -- 0.60041 0.61092 0.61242 0.62068 0.62074 Alpha virt. eigenvalues -- 0.62732 0.62831 0.62887 0.64243 0.65016 Alpha virt. eigenvalues -- 0.65652 0.65774 0.66222 0.67517 0.68161 Alpha virt. eigenvalues -- 0.68308 0.68702 0.69069 0.69773 0.69901 Alpha virt. eigenvalues -- 0.70157 0.70387 0.72578 0.73256 0.74358 Alpha virt. eigenvalues -- 0.74460 0.75016 0.75301 0.76016 0.76516 Alpha virt. eigenvalues -- 0.77090 0.77584 0.78492 0.78701 0.80010 Alpha virt. eigenvalues -- 0.80826 0.81563 0.81887 0.82218 0.82717 Alpha virt. eigenvalues -- 0.82887 0.83144 0.83544 0.83909 0.84841 Alpha virt. eigenvalues -- 0.84940 0.85570 0.85828 0.86201 0.86272 Alpha virt. eigenvalues -- 0.87770 0.88571 0.89736 0.90528 0.90692 Alpha virt. eigenvalues -- 0.91182 0.93700 0.95597 0.96261 0.97562 Alpha virt. eigenvalues -- 0.99620 1.00027 1.00475 1.00942 1.01888 Alpha virt. eigenvalues -- 1.03601 1.05036 1.05149 1.06675 1.07033 Alpha virt. eigenvalues -- 1.07129 1.07927 1.08920 1.09657 1.11603 Alpha virt. eigenvalues -- 1.11615 1.11645 1.13821 1.14384 1.15539 Alpha virt. eigenvalues -- 1.15744 1.15842 1.16251 1.17324 1.17661 Alpha virt. eigenvalues -- 1.18448 1.20123 1.20378 1.20496 1.21316 Alpha virt. eigenvalues -- 1.21791 1.23037 1.23656 1.23799 1.24880 Alpha virt. eigenvalues -- 1.26430 1.28426 1.28824 1.28837 1.29811 Alpha virt. eigenvalues -- 1.32036 1.32222 1.32692 1.33590 1.34490 Alpha virt. eigenvalues -- 1.34898 1.35216 1.36170 1.37600 1.38086 Alpha virt. eigenvalues -- 1.38247 1.38772 1.39212 1.41459 1.42724 Alpha virt. eigenvalues -- 1.43311 1.43517 1.48474 1.49322 1.51115 Alpha virt. eigenvalues -- 1.51297 1.51830 1.52654 1.54739 1.55891 Alpha virt. eigenvalues -- 1.59716 1.61069 1.61575 1.62557 1.62710 Alpha virt. eigenvalues -- 1.64215 1.64686 1.65657 1.67339 1.67777 Alpha virt. eigenvalues -- 1.68924 1.70969 1.71073 1.73609 1.74955 Alpha virt. eigenvalues -- 1.75747 1.76767 1.77225 1.77344 1.77816 Alpha virt. eigenvalues -- 1.80126 1.80420 1.82842 1.84074 1.84176 Alpha virt. eigenvalues -- 1.85023 1.85273 1.86386 1.88948 1.89679 Alpha virt. eigenvalues -- 1.90559 1.92367 1.93670 1.95640 1.97153 Alpha virt. eigenvalues -- 1.98862 2.01617 2.02705 2.04529 2.06781 Alpha virt. eigenvalues -- 2.13387 2.16237 2.18112 2.18408 2.19060 Alpha virt. eigenvalues -- 2.22133 2.24058 2.25164 2.25998 2.28343 Alpha virt. eigenvalues -- 2.31820 2.32479 2.34202 2.35667 2.38271 Alpha virt. eigenvalues -- 2.38876 2.40388 2.46144 2.49178 2.51054 Alpha virt. eigenvalues -- 2.52891 2.54312 2.58161 2.59290 2.61768 Alpha virt. eigenvalues -- 2.61844 2.62018 2.62224 2.63184 2.64625 Alpha virt. eigenvalues -- 2.66177 2.69860 2.70459 2.71463 2.74391 Alpha virt. eigenvalues -- 2.74508 2.76080 2.76567 2.76661 2.77914 Alpha virt. eigenvalues -- 2.78870 2.79691 2.80891 2.81558 2.82088 Alpha virt. eigenvalues -- 2.83849 2.83866 2.85302 2.85667 2.85993 Alpha virt. eigenvalues -- 2.86801 2.88106 2.93923 2.95577 2.96365 Alpha virt. eigenvalues -- 2.97758 3.03770 3.04074 3.05337 3.07209 Alpha virt. eigenvalues -- 3.07623 3.07842 3.09294 3.09593 3.10438 Alpha virt. eigenvalues -- 3.11795 3.12443 3.12847 3.13912 3.14417 Alpha virt. eigenvalues -- 3.17447 3.17954 3.20806 3.20920 3.22618 Alpha virt. eigenvalues -- 3.25550 3.26499 3.27453 3.28203 3.29222 Alpha virt. eigenvalues -- 3.29715 3.31014 3.33104 3.33239 3.34170 Alpha virt. eigenvalues -- 3.34217 3.34788 3.34933 3.36854 3.37193 Alpha virt. eigenvalues -- 3.38824 3.41323 3.41740 3.43161 3.44365 Alpha virt. eigenvalues -- 3.46456 3.46722 3.48566 3.48874 3.50541 Alpha virt. eigenvalues -- 3.51767 3.53337 3.54328 3.55641 3.56129 Alpha virt. eigenvalues -- 3.56977 3.57453 3.57839 3.58382 3.58980 Alpha virt. eigenvalues -- 3.59407 3.60664 3.61071 3.61815 3.61928 Alpha virt. eigenvalues -- 3.63043 3.64941 3.66610 3.66643 3.68834 Alpha virt. eigenvalues -- 3.69070 3.71312 3.72266 3.73050 3.74873 Alpha virt. eigenvalues -- 3.75892 3.77540 3.78160 3.78802 3.79873 Alpha virt. eigenvalues -- 3.80414 3.80884 3.83866 3.85043 3.85261 Alpha virt. eigenvalues -- 3.88319 3.89658 3.92681 3.93150 3.94736 Alpha virt. eigenvalues -- 3.96035 3.96547 3.99119 4.00203 4.02226 Alpha virt. eigenvalues -- 4.04946 4.09384 4.09824 4.11263 4.14796 Alpha virt. eigenvalues -- 4.16949 4.18588 4.21131 4.22519 4.25097 Alpha virt. eigenvalues -- 4.28969 4.34040 4.41582 4.47674 4.55010 Alpha virt. eigenvalues -- 4.55854 4.62312 4.65357 4.68732 4.75856 Alpha virt. eigenvalues -- 4.79695 4.81169 4.82078 4.83565 4.88400 Alpha virt. eigenvalues -- 5.00594 5.01776 5.02509 5.04184 5.06545 Alpha virt. eigenvalues -- 5.10707 5.23884 5.25962 5.29404 5.49256 Alpha virt. eigenvalues -- 5.49870 5.52298 5.89491 5.99384 6.32429 Alpha virt. eigenvalues -- 6.72060 6.73688 6.80911 6.84266 6.91623 Alpha virt. eigenvalues -- 6.95375 6.97159 7.02533 7.04460 7.07150 Alpha virt. eigenvalues -- 7.16312 7.25851 7.29217 7.43842 7.50976 Alpha virt. eigenvalues -- 23.67895 23.73042 23.91167 23.97099 23.99464 Alpha virt. eigenvalues -- 24.03315 24.04457 24.05853 24.07746 24.10689 Alpha virt. eigenvalues -- 24.14097 24.16523 24.17503 24.19511 24.26381 Alpha virt. eigenvalues -- 35.55665 49.94252 50.03952 50.05747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.874969 0.200804 -0.057537 0.142552 0.033136 -0.010147 2 O 0.200804 8.443955 0.411164 -0.577461 -0.046945 -0.028877 3 C -0.057537 0.411164 6.084745 0.212444 -0.017085 -0.562180 4 C 0.142552 -0.577461 0.212444 7.146109 0.009777 0.254915 5 C 0.033136 -0.046945 -0.017085 0.009777 6.931913 -0.205205 6 C -0.010147 -0.028877 -0.562180 0.254915 -0.205205 5.589747 7 C -0.065024 0.003785 -0.147117 -0.022373 -0.919724 0.971369 8 C -0.188865 0.160968 0.166499 -0.972246 -0.248127 -0.276268 9 H -0.001664 -0.007468 -0.127772 0.000238 -0.009803 0.027956 10 H 0.000326 -0.000396 0.002182 -0.010741 0.019484 -0.054778 11 C 0.003386 0.007123 -0.070136 -0.145461 0.180764 0.274638 12 C 0.000001 0.000436 -0.035378 -0.114540 0.277626 -0.228005 13 C 0.000487 0.000261 -0.005684 0.026415 0.083519 -0.209083 14 C 0.000094 0.000042 -0.002360 -0.001610 0.060837 -0.353179 15 C 0.000003 -0.000002 0.001069 -0.002959 -0.033369 0.068530 16 C 0.000005 0.000001 0.000379 0.001948 0.006504 -0.012556 17 C -0.000017 -0.000006 -0.002683 0.008245 -0.054311 0.073523 18 C -0.000058 -0.000032 0.002820 -0.011931 -0.036905 0.141179 19 H 0.000000 0.000000 -0.000016 -0.000333 -0.001027 -0.001052 20 H 0.000000 0.000000 0.000001 0.000000 0.000047 0.000198 21 N -0.000000 -0.000000 -0.000001 -0.000001 0.000014 0.000310 22 O -0.000000 -0.000000 -0.000000 -0.000002 -0.000056 0.000037 23 O -0.000000 0.000000 -0.000000 -0.000002 -0.000041 -0.000037 24 H -0.000000 0.000000 -0.000001 0.000001 -0.000051 -0.000026 25 H -0.000000 0.000000 -0.000019 -0.000256 0.000716 -0.002536 26 H 0.000009 -0.000003 0.002647 -0.005376 0.019937 -0.016294 27 H 0.000026 -0.000008 0.003593 -0.007082 -0.007231 -0.085483 28 H -0.000043 -0.000658 0.003565 -0.048790 0.437684 -0.073903 29 H -0.001388 0.007890 -0.083254 0.417056 -0.039034 0.026698 30 H 0.406860 -0.047067 0.016499 -0.000833 -0.000345 -0.000443 31 H 0.413472 -0.031625 -0.033949 0.007828 -0.002884 0.000511 32 H 0.413472 -0.031625 -0.033949 0.007828 -0.002884 0.000511 7 8 9 10 11 12 1 C -0.065024 -0.188865 -0.001664 0.000326 0.003386 0.000001 2 O 0.003785 0.160968 -0.007468 -0.000396 0.007123 0.000436 3 C -0.147117 0.166499 -0.127772 0.002182 -0.070136 -0.035378 4 C -0.022373 -0.972246 0.000238 -0.010741 -0.145461 -0.114540 5 C -0.919724 -0.248127 -0.009803 0.019484 0.180764 0.277626 6 C 0.971369 -0.276268 0.027956 -0.054778 0.274638 -0.228005 7 C 7.560412 -0.275052 0.035586 0.411902 -0.504468 -0.331603 8 C -0.275052 6.847831 0.426291 -0.029503 0.193304 0.024618 9 H 0.035586 0.426291 0.555632 -0.006142 0.002542 -0.000768 10 H 0.411902 -0.029503 -0.006142 0.562851 -0.008247 0.004519 11 C -0.504468 0.193304 0.002542 -0.008247 5.404631 0.937050 12 C -0.331603 0.024618 -0.000768 0.004519 0.937050 5.437116 13 C -0.366940 0.154741 -0.000098 -0.001621 -0.231770 0.317640 14 C -0.132494 0.076512 -0.000031 -0.000239 -0.620601 -0.675505 15 C 0.036411 0.002276 -0.000000 -0.000030 0.141485 0.119018 16 C -0.010818 0.001249 -0.000001 0.000002 -0.226768 -0.283947 17 C 0.036896 -0.016098 0.000009 -0.000296 -0.033773 -0.079537 18 C 0.094547 -0.084558 -0.000009 0.000826 0.252297 0.278561 19 H -0.000115 0.000519 0.000000 -0.000059 0.002446 -0.006688 20 H 0.000044 -0.000006 -0.000000 0.000000 0.003983 0.003894 21 N 0.000075 -0.000018 0.000000 -0.000000 0.001521 0.007678 22 O 0.000018 -0.000001 0.000000 -0.000000 0.001788 0.001467 23 O 0.000036 0.000002 -0.000000 -0.000000 0.001777 -0.001207 24 H -0.000010 0.000001 0.000000 0.000000 -0.000253 0.003924 25 H -0.000089 -0.000019 0.000000 -0.000000 0.005817 -0.015901 26 H 0.004888 0.000027 -0.000000 0.000072 -0.026042 0.389963 27 H 0.023251 0.016452 -0.000061 0.007568 0.384107 -0.028861 28 H -0.005329 0.003105 0.000107 -0.000483 -0.002327 0.011742 29 H -0.005065 0.023292 -0.000334 0.000092 0.002882 0.002805 30 H -0.000573 -0.002870 0.000243 -0.000002 0.000002 -0.000003 31 H 0.011213 0.012027 -0.001290 0.000040 -0.000386 -0.000034 32 H 0.011213 0.012027 -0.001290 0.000040 -0.000386 -0.000034 13 14 15 16 17 18 1 C 0.000487 0.000094 0.000003 0.000005 -0.000017 -0.000058 2 O 0.000261 0.000042 -0.000002 0.000001 -0.000006 -0.000032 3 C -0.005684 -0.002360 0.001069 0.000379 -0.002683 0.002820 4 C 0.026415 -0.001610 -0.002959 0.001948 0.008245 -0.011931 5 C 0.083519 0.060837 -0.033369 0.006504 -0.054311 -0.036905 6 C -0.209083 -0.353179 0.068530 -0.012556 0.073523 0.141179 7 C -0.366940 -0.132494 0.036411 -0.010818 0.036896 0.094547 8 C 0.154741 0.076512 0.002276 0.001249 -0.016098 -0.084558 9 H -0.000098 -0.000031 -0.000000 -0.000001 0.000009 -0.000009 10 H -0.001621 -0.000239 -0.000030 0.000002 -0.000296 0.000826 11 C -0.231770 -0.620601 0.141485 -0.226768 -0.033773 0.252297 12 C 0.317640 -0.675505 0.119018 -0.283947 -0.079537 0.278561 13 C 6.777350 0.479559 -0.120430 -1.756958 -0.482431 0.512579 14 C 0.479559 9.346239 0.083933 -0.046617 -0.563494 -1.655322 15 C -0.120430 0.083933 8.512717 -0.438429 -2.123776 -0.628137 16 C -1.756958 -0.046617 -0.438429 10.204401 0.456323 -1.497455 17 C -0.482431 -0.563494 -2.123776 0.456323 7.872632 0.840079 18 C 0.512579 -1.655322 -0.628137 -1.497455 0.840079 7.805832 19 H -0.061674 0.004365 0.004802 0.011633 -0.045400 0.422990 20 H 0.029622 -0.007376 0.000491 -0.104138 0.431227 -0.003644 21 N -0.060153 0.065841 -0.093966 0.127099 -0.051356 -0.017556 22 O 0.076093 0.032712 0.286056 -0.512942 0.017896 0.048571 23 O 0.058860 0.011345 0.034299 -0.497459 0.234459 0.107871 24 H 0.013615 0.000882 0.438204 -0.091829 -0.004243 -0.006015 25 H -0.078054 0.417728 -0.016899 0.023126 0.001562 0.002639 26 H -0.083131 0.008266 0.017751 0.002505 -0.006786 -0.005560 27 H -0.014099 0.004987 0.001666 0.000186 -0.007377 0.013560 28 H 0.001892 0.001560 0.000143 -0.000006 -0.000282 -0.001397 29 H 0.000138 0.000006 -0.000009 0.000001 0.000000 -0.000001 30 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 31 H -0.000007 -0.000000 0.000000 -0.000000 0.000000 0.000001 32 H -0.000007 -0.000000 0.000000 -0.000000 0.000000 0.000001 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 -0.000016 0.000001 -0.000001 -0.000000 -0.000000 -0.000001 4 C -0.000333 0.000000 -0.000001 -0.000002 -0.000002 0.000001 5 C -0.001027 0.000047 0.000014 -0.000056 -0.000041 -0.000051 6 C -0.001052 0.000198 0.000310 0.000037 -0.000037 -0.000026 7 C -0.000115 0.000044 0.000075 0.000018 0.000036 -0.000010 8 C 0.000519 -0.000006 -0.000018 -0.000001 0.000002 0.000001 9 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 10 H -0.000059 0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 C 0.002446 0.003983 0.001521 0.001788 0.001777 -0.000253 12 C -0.006688 0.003894 0.007678 0.001467 -0.001207 0.003924 13 C -0.061674 0.029622 -0.060153 0.076093 0.058860 0.013615 14 C 0.004365 -0.007376 0.065841 0.032712 0.011345 0.000882 15 C 0.004802 0.000491 -0.093966 0.286056 0.034299 0.438204 16 C 0.011633 -0.104138 0.127099 -0.512942 -0.497459 -0.091829 17 C -0.045400 0.431227 -0.051356 0.017896 0.234459 -0.004243 18 C 0.422990 -0.003644 -0.017556 0.048571 0.107871 -0.006015 19 H 0.563442 -0.005420 -0.000339 0.000047 0.000104 0.000087 20 H -0.005420 0.515788 -0.009705 0.000212 0.003510 -0.000287 21 N -0.000339 -0.009705 6.258692 0.412753 0.414726 -0.009635 22 O 0.000047 0.000212 0.412753 7.892360 -0.065166 0.002638 23 O 0.000104 0.003510 0.414726 -0.065166 7.888668 0.000110 24 H 0.000087 -0.000287 -0.009635 0.002638 0.000110 0.515653 25 H -0.000410 0.000077 -0.000356 0.000134 0.000052 -0.005378 26 H -0.000262 0.000026 -0.000038 0.000002 -0.000000 -0.000064 27 H 0.003915 0.000038 -0.000020 0.000000 0.000002 0.000000 28 H 0.000015 -0.000000 0.000000 0.000000 0.000000 0.000000 29 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 30 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 31 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 C -0.000000 0.000009 0.000026 -0.000043 -0.001388 0.406860 2 O 0.000000 -0.000003 -0.000008 -0.000658 0.007890 -0.047067 3 C -0.000019 0.002647 0.003593 0.003565 -0.083254 0.016499 4 C -0.000256 -0.005376 -0.007082 -0.048790 0.417056 -0.000833 5 C 0.000716 0.019937 -0.007231 0.437684 -0.039034 -0.000345 6 C -0.002536 -0.016294 -0.085483 -0.073903 0.026698 -0.000443 7 C -0.000089 0.004888 0.023251 -0.005329 -0.005065 -0.000573 8 C -0.000019 0.000027 0.016452 0.003105 0.023292 -0.002870 9 H 0.000000 -0.000000 -0.000061 0.000107 -0.000334 0.000243 10 H -0.000000 0.000072 0.007568 -0.000483 0.000092 -0.000002 11 C 0.005817 -0.026042 0.384107 -0.002327 0.002882 0.000002 12 C -0.015901 0.389963 -0.028861 0.011742 0.002805 -0.000003 13 C -0.078054 -0.083131 -0.014099 0.001892 0.000138 0.000000 14 C 0.417728 0.008266 0.004987 0.001560 0.000006 0.000000 15 C -0.016899 0.017751 0.001666 0.000143 -0.000009 0.000000 16 C 0.023126 0.002505 0.000186 -0.000006 0.000001 0.000000 17 C 0.001562 -0.006786 -0.007377 -0.000282 0.000000 -0.000000 18 C 0.002639 -0.005560 0.013560 -0.001397 -0.000001 -0.000000 19 H -0.000410 -0.000262 0.003915 0.000015 -0.000000 0.000000 20 H 0.000077 0.000026 0.000038 -0.000000 0.000000 0.000000 21 N -0.000356 -0.000038 -0.000020 0.000000 -0.000000 -0.000000 22 O 0.000134 0.000002 0.000000 0.000000 0.000000 -0.000000 23 O 0.000052 -0.000000 0.000002 0.000000 -0.000000 0.000000 24 H -0.005378 -0.000064 0.000000 0.000000 0.000000 0.000000 25 H 0.550427 0.007244 0.000074 -0.000046 0.000000 0.000000 26 H 0.007244 0.580716 0.008413 0.003387 0.000037 -0.000000 27 H 0.000074 0.008413 0.583305 -0.000247 0.000025 -0.000000 28 H -0.000046 0.003387 -0.000247 0.573548 -0.006346 -0.000000 29 H 0.000000 0.000037 0.000025 -0.006346 0.549064 -0.000046 30 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000046 0.531059 31 H -0.000000 0.000000 0.000000 -0.000002 0.000087 -0.025445 32 H -0.000000 0.000000 0.000000 -0.000002 0.000087 -0.025445 31 32 1 C 0.413472 0.413472 2 O -0.031625 -0.031625 3 C -0.033949 -0.033949 4 C 0.007828 0.007828 5 C -0.002884 -0.002884 6 C 0.000511 0.000511 7 C 0.011213 0.011213 8 C 0.012027 0.012027 9 H -0.001290 -0.001290 10 H 0.000040 0.000040 11 C -0.000386 -0.000386 12 C -0.000034 -0.000034 13 C -0.000007 -0.000007 14 C -0.000000 -0.000000 15 C 0.000000 0.000000 16 C -0.000000 -0.000000 17 C 0.000000 0.000000 18 C 0.000001 0.000001 19 H -0.000000 -0.000000 20 H -0.000000 -0.000000 21 N 0.000000 0.000000 22 O -0.000000 -0.000000 23 O -0.000000 -0.000000 24 H 0.000000 0.000000 25 H -0.000000 -0.000000 26 H 0.000000 0.000000 27 H 0.000000 0.000000 28 H -0.000002 -0.000002 29 H 0.000087 0.000087 30 H -0.025445 -0.025445 31 H 0.550001 -0.045700 32 H -0.045700 0.550001 Mulliken charges: 1 1 C -0.164860 2 O -0.464255 3 C 0.271513 4 C -0.313359 5 C -0.436932 6 C 0.689929 7 C -0.414853 8 C -0.028111 9 H 0.108128 10 H 0.102635 11 C 0.069076 12 C -0.016046 13 C 0.939370 14 C -0.536079 15 C -0.290847 16 C 0.644564 17 C -0.500985 18 C -0.575774 19 H 0.108428 20 H 0.141417 21 N -0.045567 22 O -0.194617 23 O -0.191908 24 H 0.142677 25 H 0.110369 26 H 0.097665 27 H 0.099302 28 H 0.103112 29 H 0.105317 30 H 0.148408 31 H 0.146142 32 H 0.146142 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.275832 2 O -0.464255 3 C 0.271513 4 C -0.208042 5 C -0.333820 6 C 0.689929 7 C -0.312218 8 C 0.080017 11 C 0.168378 12 C 0.081619 13 C 0.939370 14 C -0.425710 15 C -0.148170 16 C 0.644564 17 C -0.359568 18 C -0.467346 21 N -0.045567 22 O -0.194617 23 O -0.191908 APT charges: 1 1 C 0.684937 2 O -1.505063 3 C 1.109274 4 C -0.375590 5 C 0.178562 6 C -0.499125 7 C 0.271272 8 C -0.388929 9 H 0.055470 10 H 0.052428 11 C 0.742890 12 C -0.738591 13 C 0.900617 14 C -0.496212 15 C 0.331154 16 C -0.835126 17 C 0.293837 18 C -0.409341 19 H 0.058996 20 H 0.105092 21 N 2.394147 22 O -1.125980 23 O -1.066787 24 H 0.107569 25 H 0.056251 26 H 0.024086 27 H 0.037879 28 H 0.060057 29 H 0.054045 30 H -0.010768 31 H -0.033527 32 H -0.033527 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.607115 2 O -1.505063 3 C 1.109274 4 C -0.321546 5 C 0.238620 6 C -0.499125 7 C 0.323701 8 C -0.333459 11 C 0.780769 12 C -0.714504 13 C 0.900617 14 C -0.439961 15 C 0.438723 16 C -0.835126 17 C 0.398929 18 C -0.350344 21 N 2.394147 22 O -1.125980 23 O -1.066787 Electronic spatial extent (au): = 10390.7042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.4996 Y= -4.1572 Z= 0.0000 Tot= 10.3694 Quadrupole moment (field-independent basis, Debye-Ang): XX= -150.4589 YY= -95.6399 ZZ= -115.5580 XY= 2.8758 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9067 YY= 24.9124 ZZ= 4.9943 XY= 2.8758 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 522.3196 YYY= -48.7330 ZZZ= 0.0000 XYY= 106.4376 XXY= -216.0921 XXZ= 0.0000 XZZ= -15.1921 YZZ= 2.9635 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13397.4313 YYYY= -1979.9015 ZZZZ= -135.1129 XXXY= 2022.0504 XXXZ= -0.0000 YYYX= 1770.3794 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -2099.0025 XXZZ= -1935.7243 YYZZ= -391.6545 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 633.0439 N-N= 1.219810174470D+03 E-N=-4.444085931302D+03 KE= 8.565742631693D+02 Symmetry A' KE= 8.259638656647D+02 Symmetry A" KE= 3.061039750465D+01 Exact polarizability: 618.121 -143.712 301.899 -0.000 0.000 128.614 Approx polarizability: 682.227 -133.181 410.125 0.000 -0.000 171.368 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.9426 -3.1134 -0.0001 0.0001 0.0006 3.8157 Low frequencies --- 22.2434 31.7244 48.6179 Diagonal vibrational polarizability: 114.4125441 31.0627884 77.5472184 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 -- 21.2531 31.6491 48.6179 Red. masses -- 4.6353 6.1608 6.0422 Frc consts -- 0.0012 0.0036 0.0084 IR Inten -- 0.0046 1.0803 0.7782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 -0.00 -0.00 0.17 0.14 0.21 0.00 2 8 -0.00 0.00 0.03 -0.00 -0.00 0.21 0.03 0.17 0.00 3 6 -0.00 0.00 0.01 -0.00 -0.00 0.08 0.01 0.06 -0.00 4 6 -0.00 0.00 -0.16 0.00 -0.00 0.15 -0.08 0.03 0.00 5 6 -0.00 -0.00 -0.19 0.00 0.00 0.05 -0.10 -0.07 0.00 6 6 -0.00 -0.00 -0.06 0.00 0.00 -0.14 -0.04 -0.14 -0.00 7 6 0.00 -0.00 0.10 -0.00 0.00 -0.22 0.06 -0.11 -0.00 8 6 0.00 -0.00 0.13 -0.00 0.00 -0.12 0.09 -0.01 -0.00 9 1 0.00 0.00 0.26 -0.00 -0.00 -0.19 0.16 0.01 -0.00 10 1 0.00 -0.00 0.20 -0.00 0.00 -0.37 0.12 -0.16 -0.00 11 6 -0.00 -0.00 -0.06 0.00 0.00 -0.20 -0.05 -0.21 -0.00 12 6 -0.00 -0.00 -0.10 0.00 0.00 -0.17 -0.05 -0.21 0.00 13 6 -0.00 -0.00 -0.08 0.00 0.00 -0.15 -0.04 -0.15 0.00 14 6 0.00 -0.00 0.06 -0.00 0.00 -0.16 0.04 -0.12 0.00 15 6 0.00 -0.00 0.11 -0.00 0.00 -0.09 0.06 -0.03 0.00 16 6 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.02 0.00 17 6 -0.00 0.00 -0.14 0.00 -0.00 0.01 -0.09 -0.00 0.00 18 6 -0.00 -0.00 -0.19 0.00 0.00 -0.07 -0.10 -0.09 0.00 19 1 -0.00 -0.00 -0.31 0.00 0.00 -0.05 -0.17 -0.11 0.00 20 1 -0.00 0.00 -0.23 0.00 -0.00 0.09 -0.14 0.05 0.00 21 7 0.00 0.00 0.07 -0.00 -0.00 0.13 0.02 0.13 0.00 22 8 0.00 0.00 0.26 -0.00 -0.00 0.08 0.11 0.16 -0.00 23 8 -0.00 0.00 -0.08 0.00 -0.00 0.28 -0.05 0.19 0.00 24 1 0.00 -0.00 0.22 -0.00 0.00 -0.09 0.13 -0.01 0.00 25 1 0.00 -0.00 0.13 -0.00 0.00 -0.23 0.09 -0.17 0.00 26 1 -0.00 -0.00 -0.11 0.00 0.00 -0.14 -0.04 -0.22 0.00 27 1 -0.00 -0.00 -0.02 0.00 0.00 -0.26 -0.03 -0.22 -0.00 28 1 -0.00 -0.00 -0.33 0.00 0.00 0.12 -0.18 -0.09 0.00 29 1 -0.00 0.00 -0.27 0.00 -0.00 0.30 -0.14 0.08 0.00 30 1 0.00 0.00 0.18 -0.00 -0.00 0.31 0.13 0.29 0.00 31 1 0.00 0.11 0.26 -0.11 -0.07 0.08 0.18 0.18 0.00 32 1 -0.00 -0.11 0.26 0.11 0.07 0.08 0.18 0.18 -0.00 4 5 6 A" A" A" Frequencies -- 53.7730 61.4694 108.4738 Red. masses -- 6.0455 5.0828 3.5263 Frc consts -- 0.0103 0.0113 0.0244 IR Inten -- 0.9777 2.1387 2.4579 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.15 0.00 0.00 -0.21 -0.00 -0.00 -0.24 2 8 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.22 3 6 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 0.13 4 6 -0.00 0.00 0.11 -0.00 0.00 0.08 0.00 0.00 -0.01 5 6 -0.00 -0.00 0.14 -0.00 -0.00 0.12 0.00 0.00 -0.14 6 6 -0.00 -0.00 0.10 -0.00 -0.00 0.14 0.00 -0.00 -0.10 7 6 0.00 -0.00 0.07 0.00 -0.00 0.17 0.00 0.00 0.03 8 6 0.00 -0.00 0.03 0.00 0.00 0.11 0.00 0.00 0.16 9 1 0.00 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 0.27 10 1 0.00 -0.00 0.05 0.00 -0.00 0.20 0.00 -0.00 0.06 11 6 -0.00 -0.00 0.08 -0.00 -0.00 0.10 0.00 -0.00 -0.15 12 6 -0.00 -0.00 -0.10 -0.00 -0.00 -0.08 -0.00 -0.00 -0.02 13 6 -0.00 -0.00 -0.10 -0.00 -0.00 -0.13 -0.00 -0.00 0.01 14 6 0.00 -0.00 -0.25 0.00 -0.00 -0.02 0.00 -0.00 0.03 15 6 0.00 -0.00 -0.21 0.00 -0.00 0.02 0.00 -0.00 0.03 16 6 -0.00 0.00 -0.04 -0.00 0.00 -0.06 -0.00 -0.00 0.04 17 6 -0.00 -0.00 0.08 -0.00 -0.00 -0.21 -0.00 -0.00 0.06 18 6 -0.00 -0.00 0.06 -0.00 -0.00 -0.26 -0.00 -0.00 0.05 19 1 -0.00 -0.00 0.18 -0.00 -0.00 -0.40 -0.00 -0.00 0.07 20 1 -0.00 0.00 0.20 -0.00 0.00 -0.30 -0.00 0.00 0.08 21 7 0.00 0.00 0.04 0.00 0.00 0.05 -0.00 0.00 -0.01 22 8 0.00 0.00 0.36 0.00 0.00 -0.05 0.00 0.00 -0.03 23 8 -0.00 0.00 -0.22 -0.00 0.00 0.25 -0.00 0.00 -0.03 24 1 0.00 -0.00 -0.30 0.00 -0.00 0.12 0.00 -0.00 0.03 25 1 0.00 -0.00 -0.40 0.00 -0.00 0.07 0.00 -0.00 0.02 26 1 -0.00 -0.00 -0.25 -0.00 -0.00 -0.17 -0.00 -0.00 0.08 27 1 -0.00 -0.00 0.21 -0.00 -0.00 0.21 0.00 -0.00 -0.25 28 1 -0.00 -0.00 0.20 -0.00 -0.00 0.13 -0.00 0.00 -0.27 29 1 -0.00 0.00 0.14 -0.00 0.00 0.05 -0.00 0.00 -0.05 30 1 0.00 0.00 -0.21 0.00 0.00 -0.34 -0.00 -0.00 -0.36 31 1 0.05 -0.07 -0.17 0.11 -0.07 -0.21 0.13 -0.27 -0.35 32 1 -0.05 0.07 -0.17 -0.11 0.07 -0.21 -0.13 0.27 -0.35 7 8 9 A" A' A" Frequencies -- 147.7681 150.6374 181.9507 Red. masses -- 3.5381 7.4975 2.5231 Frc consts -- 0.0455 0.1002 0.0492 IR Inten -- 2.9899 2.4168 2.6727 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.02 0.18 -0.00 -0.00 -0.00 -0.02 2 8 0.00 -0.00 0.00 -0.15 0.12 0.00 -0.00 0.00 0.18 3 6 0.00 -0.00 0.00 -0.16 0.01 0.00 -0.00 0.00 -0.04 4 6 0.00 0.00 -0.04 -0.21 -0.02 0.00 -0.00 0.00 -0.12 5 6 0.00 0.00 -0.04 -0.21 -0.09 -0.00 -0.00 0.00 -0.08 6 6 0.00 0.00 -0.01 -0.15 -0.14 -0.00 -0.00 0.00 0.04 7 6 0.00 0.00 -0.00 -0.12 -0.12 0.00 -0.00 0.00 -0.04 8 6 0.00 0.00 0.02 -0.10 -0.05 0.00 -0.00 0.00 -0.12 9 1 0.00 0.00 0.04 -0.03 -0.04 0.00 -0.00 0.00 -0.16 10 1 0.00 0.00 -0.00 -0.09 -0.15 -0.00 -0.00 0.00 -0.01 11 6 0.00 0.00 -0.04 -0.11 -0.06 -0.00 -0.00 -0.00 0.22 12 6 -0.00 -0.00 0.31 0.06 0.02 0.00 -0.00 -0.00 0.02 13 6 -0.00 -0.00 0.09 0.10 0.11 0.00 0.00 -0.00 0.03 14 6 -0.00 -0.00 -0.04 0.11 0.11 -0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.19 0.10 0.08 -0.00 0.00 -0.00 -0.03 16 6 -0.00 -0.00 -0.18 0.14 0.05 -0.00 0.00 -0.00 -0.04 17 6 -0.00 -0.00 -0.14 0.15 0.06 -0.00 0.00 -0.00 -0.04 18 6 -0.00 -0.00 -0.01 0.14 0.09 0.00 0.00 -0.00 -0.01 19 1 -0.00 -0.00 0.08 0.17 0.10 0.00 0.00 -0.00 -0.04 20 1 -0.00 -0.00 -0.15 0.16 0.05 -0.00 0.00 -0.00 -0.08 21 7 -0.00 0.00 0.00 0.13 -0.07 0.00 0.00 -0.00 -0.00 22 8 -0.00 0.00 0.11 0.01 -0.11 0.00 0.00 0.00 0.02 23 8 -0.00 0.00 0.10 0.23 -0.16 0.00 0.00 0.00 0.02 24 1 -0.00 -0.00 -0.25 0.07 0.07 -0.00 0.00 -0.00 -0.03 25 1 -0.00 -0.00 -0.01 0.10 0.12 -0.00 0.00 -0.00 0.01 26 1 -0.00 0.00 0.70 0.16 -0.05 0.00 -0.00 -0.00 -0.22 27 1 0.00 0.00 -0.42 -0.19 -0.00 -0.00 0.00 -0.00 0.48 28 1 0.00 0.00 -0.10 -0.26 -0.11 -0.00 -0.00 0.00 -0.09 29 1 0.00 -0.00 -0.08 -0.24 0.01 -0.00 -0.00 0.00 -0.15 30 1 0.00 -0.00 -0.03 -0.03 0.28 -0.00 -0.00 -0.00 0.34 31 1 0.02 -0.00 -0.00 0.03 0.15 -0.00 -0.27 -0.25 -0.27 32 1 -0.02 0.00 -0.00 0.03 0.15 0.00 0.27 0.25 -0.27 10 11 12 A' A" A' Frequencies -- 186.8561 244.6017 248.2516 Red. masses -- 5.7144 1.2318 4.7073 Frc consts -- 0.1176 0.0434 0.1709 IR Inten -- 1.5570 0.7145 5.7720 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.06 -0.00 -0.00 -0.00 -0.01 0.22 0.11 -0.00 2 8 0.10 -0.02 0.00 0.00 0.00 -0.06 -0.06 -0.01 -0.00 3 6 0.08 -0.12 -0.00 0.00 0.00 -0.01 -0.07 -0.11 -0.00 4 6 0.04 -0.13 -0.00 0.00 0.00 0.01 -0.02 -0.10 0.00 5 6 0.05 -0.12 -0.00 -0.00 -0.00 0.02 0.01 -0.01 0.00 6 6 0.02 -0.10 0.00 0.00 -0.00 0.02 -0.03 0.04 0.00 7 6 0.05 -0.10 -0.00 0.00 -0.00 0.06 -0.10 0.01 0.00 8 6 0.07 -0.11 -0.00 0.00 0.00 0.04 -0.11 -0.08 0.00 9 1 0.07 -0.12 -0.00 0.00 0.00 0.02 -0.14 -0.10 0.00 10 1 0.06 -0.12 -0.00 0.00 -0.00 0.08 -0.15 0.05 0.00 11 6 -0.00 -0.01 0.00 -0.00 -0.00 -0.07 0.00 0.14 -0.00 12 6 0.01 0.02 0.00 -0.00 -0.00 0.00 0.03 0.15 0.00 13 6 -0.02 0.10 0.00 -0.00 -0.00 -0.02 0.01 0.06 -0.00 14 6 -0.05 0.11 0.00 0.00 -0.00 -0.01 -0.07 0.02 -0.00 15 6 -0.07 0.12 -0.00 0.00 0.00 0.01 -0.08 -0.10 0.00 16 6 -0.08 0.12 -0.00 0.00 0.00 0.03 -0.02 -0.15 0.00 17 6 -0.05 0.13 -0.00 -0.00 0.00 0.02 0.05 -0.13 0.00 18 6 -0.04 0.13 -0.00 -0.00 0.00 -0.01 0.08 -0.02 -0.00 19 1 -0.06 0.13 -0.00 -0.00 0.00 -0.00 0.16 0.01 -0.00 20 1 -0.03 0.12 -0.00 -0.00 0.00 0.04 0.11 -0.19 0.00 21 7 -0.13 0.01 -0.00 -0.00 0.00 0.01 0.02 -0.02 0.00 22 8 -0.26 -0.03 0.00 -0.00 -0.00 -0.01 0.20 0.04 -0.00 23 8 -0.03 -0.07 0.00 0.00 -0.00 -0.01 -0.13 0.10 -0.00 24 1 -0.05 0.13 -0.00 0.00 0.00 0.02 -0.16 -0.13 0.00 25 1 -0.06 0.12 0.00 0.00 -0.00 -0.02 -0.13 0.07 -0.00 26 1 0.04 -0.00 -0.00 0.00 -0.00 0.13 -0.00 0.17 0.00 27 1 -0.03 0.01 0.00 0.00 -0.00 -0.21 -0.05 0.17 -0.00 28 1 0.06 -0.12 -0.00 -0.00 -0.00 0.01 0.06 0.00 -0.00 29 1 0.04 -0.12 -0.00 -0.00 0.00 -0.01 0.03 -0.15 -0.00 30 1 0.29 0.24 0.00 -0.00 -0.00 0.57 0.20 0.36 0.00 31 1 0.40 0.01 0.00 -0.45 -0.15 -0.26 0.35 0.03 0.00 32 1 0.40 0.01 -0.00 0.45 0.15 -0.26 0.35 0.03 -0.00 13 14 15 A" A' A" Frequencies -- 303.1504 314.9584 374.4438 Red. masses -- 3.9638 4.6200 4.4034 Frc consts -- 0.2146 0.2700 0.3638 IR Inten -- 0.0117 3.9183 0.1793 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.16 0.04 -0.00 0.00 -0.00 -0.01 2 8 -0.00 -0.00 0.08 -0.07 -0.06 0.00 0.00 -0.00 -0.14 3 6 -0.00 -0.00 -0.05 -0.07 -0.08 0.00 0.00 0.00 0.17 4 6 0.00 -0.00 -0.10 0.03 -0.04 -0.00 0.00 0.00 0.23 5 6 0.00 0.00 0.03 0.06 0.11 -0.00 -0.00 -0.00 -0.21 6 6 0.00 0.00 0.12 0.01 0.16 -0.00 -0.00 -0.00 -0.21 7 6 -0.00 0.00 0.01 -0.10 0.13 0.00 0.00 0.00 -0.10 8 6 -0.00 -0.00 -0.08 -0.14 -0.01 0.00 0.00 0.00 0.08 9 1 -0.00 -0.00 -0.11 -0.21 -0.04 0.00 0.00 0.00 0.06 10 1 -0.00 0.00 -0.00 -0.19 0.22 0.00 0.00 -0.00 -0.09 11 6 -0.00 0.00 0.03 0.00 0.04 -0.00 -0.00 -0.00 0.18 12 6 -0.00 -0.00 0.18 -0.10 -0.04 -0.00 -0.00 -0.00 0.13 13 6 -0.00 -0.00 -0.15 -0.09 -0.15 0.00 -0.00 0.00 0.04 14 6 -0.00 -0.00 -0.18 0.05 -0.11 -0.00 -0.00 0.00 -0.08 15 6 0.00 0.00 0.06 0.10 0.04 -0.00 -0.00 0.00 -0.04 16 6 0.00 0.00 0.26 0.06 0.09 -0.00 -0.00 -0.00 0.14 17 6 -0.00 0.00 0.10 -0.08 0.05 -0.00 -0.00 -0.00 0.01 18 6 -0.00 -0.00 -0.19 -0.13 -0.11 0.00 -0.00 0.00 -0.11 19 1 -0.00 -0.00 -0.31 -0.20 -0.13 0.00 0.00 0.00 -0.30 20 1 -0.00 0.00 0.16 -0.18 0.15 -0.00 -0.00 0.00 -0.05 21 7 0.00 0.00 0.08 0.08 0.03 0.00 0.00 -0.00 0.05 22 8 0.00 -0.00 -0.07 -0.04 -0.01 0.00 0.00 -0.00 -0.03 23 8 0.00 -0.00 -0.07 0.20 -0.07 0.00 0.00 -0.00 -0.03 24 1 0.00 0.00 0.05 0.18 0.07 -0.00 -0.00 0.00 -0.14 25 1 0.00 -0.00 -0.29 0.15 -0.21 -0.00 -0.00 0.00 -0.17 26 1 -0.00 0.00 0.55 -0.17 0.01 -0.00 0.00 -0.00 -0.08 27 1 0.00 0.00 -0.32 0.08 -0.01 0.00 -0.00 -0.00 0.48 28 1 0.00 0.00 -0.00 0.15 0.14 -0.00 -0.00 -0.00 -0.35 29 1 0.00 -0.00 -0.19 0.12 -0.13 -0.00 -0.00 0.00 0.37 30 1 0.00 0.00 -0.18 0.15 0.26 0.00 0.00 -0.00 0.14 31 1 0.15 0.01 0.07 0.27 -0.03 0.00 -0.12 0.04 -0.04 32 1 -0.15 -0.01 0.07 0.27 -0.03 -0.00 0.12 -0.04 -0.04 16 17 18 A' A" A" Frequencies -- 396.0814 420.0276 428.4141 Red. masses -- 7.9197 2.9473 2.9746 Frc consts -- 0.7320 0.3064 0.3217 IR Inten -- 23.9292 0.0099 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.16 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 2 8 0.18 -0.09 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 3 6 0.15 0.06 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.02 4 6 -0.02 0.03 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.18 5 6 -0.09 -0.05 0.00 -0.00 0.00 0.01 0.00 0.00 0.17 6 6 -0.15 -0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.05 7 6 0.03 0.03 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.23 8 6 0.08 0.13 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.24 9 1 0.07 0.12 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.47 10 1 0.15 -0.08 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.48 11 6 -0.22 -0.02 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.04 12 6 -0.23 -0.00 -0.00 -0.00 -0.00 -0.03 0.00 -0.00 0.02 13 6 -0.21 0.12 0.00 -0.00 0.00 0.01 0.00 -0.00 0.03 14 6 -0.15 0.15 0.00 0.00 0.00 0.23 0.00 -0.00 -0.01 15 6 -0.13 0.08 -0.00 0.00 0.00 -0.21 0.00 -0.00 -0.02 16 6 0.02 -0.03 -0.00 0.00 0.00 -0.02 0.00 -0.00 0.04 17 6 -0.09 -0.03 -0.00 -0.00 -0.00 0.21 0.00 0.00 -0.01 18 6 -0.11 0.05 0.00 -0.00 -0.00 -0.19 0.00 0.00 -0.02 19 1 -0.00 0.09 0.00 -0.00 -0.00 -0.42 0.00 0.00 -0.08 20 1 -0.12 0.01 -0.00 -0.00 -0.00 0.46 0.00 -0.00 -0.05 21 7 0.16 -0.06 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 22 8 0.28 -0.03 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 23 8 0.17 -0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 24 1 -0.27 0.03 -0.00 -0.00 0.00 -0.48 0.00 -0.00 -0.06 25 1 -0.13 0.14 -0.00 0.00 -0.00 0.45 0.00 -0.00 -0.05 26 1 -0.17 -0.04 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.10 27 1 -0.20 -0.04 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.13 28 1 -0.07 -0.05 0.00 0.00 0.00 0.03 -0.00 0.00 0.45 29 1 -0.15 0.16 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.33 30 1 0.13 -0.20 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.08 31 1 0.11 -0.15 0.00 0.01 -0.00 0.00 -0.05 -0.02 -0.04 32 1 0.11 -0.15 -0.00 -0.01 0.00 0.00 0.05 0.02 -0.04 19 20 21 A' A' A" Frequencies -- 454.8286 485.6804 495.7795 Red. masses -- 5.0481 4.9424 2.7939 Frc consts -- 0.6153 0.6869 0.4046 IR Inten -- 1.5657 0.4154 1.4686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.13 0.00 0.11 -0.13 -0.00 0.00 -0.00 0.01 2 8 0.04 0.16 -0.00 0.07 -0.09 0.00 0.00 0.00 0.05 3 6 0.02 -0.06 -0.00 0.05 0.11 0.00 0.00 0.00 -0.15 4 6 0.04 -0.11 0.00 -0.08 0.09 -0.00 -0.00 0.00 -0.00 5 6 0.07 -0.13 0.00 -0.15 -0.09 -0.00 -0.00 -0.00 0.06 6 6 0.06 -0.09 -0.00 -0.12 -0.08 0.00 -0.00 0.00 -0.09 7 6 0.04 -0.13 -0.00 -0.04 -0.05 -0.00 -0.00 0.00 0.10 8 6 0.06 -0.13 0.00 0.01 0.14 0.00 -0.00 0.00 -0.03 9 1 0.06 -0.13 0.00 0.10 0.16 0.00 -0.00 0.00 0.15 10 1 0.04 -0.13 -0.00 0.07 -0.16 -0.00 -0.00 -0.00 0.33 11 6 0.09 0.22 -0.00 -0.04 0.18 0.00 -0.00 0.00 -0.08 12 6 -0.01 0.19 0.00 0.07 0.22 0.00 0.00 0.00 -0.03 13 6 -0.10 -0.05 0.00 0.04 -0.09 -0.00 0.00 -0.00 0.22 14 6 -0.10 -0.05 0.00 0.04 -0.14 -0.00 0.00 -0.00 -0.00 15 6 -0.06 0.02 -0.00 0.06 -0.08 0.00 0.00 -0.00 -0.10 16 6 -0.02 0.02 0.00 0.02 -0.01 -0.00 0.00 -0.00 0.18 17 6 -0.10 -0.01 -0.00 0.04 -0.05 0.00 0.00 -0.00 -0.10 18 6 -0.11 -0.07 -0.00 0.04 -0.13 -0.00 0.00 -0.00 0.01 19 1 -0.15 -0.09 -0.00 -0.02 -0.14 0.00 0.00 -0.00 -0.29 20 1 -0.16 0.05 -0.00 0.03 -0.04 0.00 0.00 -0.00 -0.44 21 7 0.07 0.03 0.00 -0.02 0.09 -0.00 -0.00 0.00 0.07 22 8 0.04 0.03 0.00 -0.16 0.06 -0.00 -0.00 0.00 -0.03 23 8 0.15 -0.03 -0.00 0.06 0.04 0.00 -0.00 0.00 -0.02 24 1 -0.05 0.02 -0.00 0.13 -0.05 0.00 0.00 -0.00 -0.42 25 1 -0.06 -0.08 0.00 0.06 -0.16 0.00 0.00 -0.00 -0.28 26 1 -0.19 0.31 -0.00 -0.04 0.29 0.00 0.00 0.00 -0.21 27 1 -0.02 0.29 0.00 -0.23 0.31 0.00 -0.00 0.00 0.06 28 1 0.05 -0.14 0.00 -0.24 -0.11 -0.00 -0.00 -0.00 0.28 29 1 0.06 -0.13 0.00 -0.24 0.24 -0.00 -0.00 0.00 0.22 30 1 -0.16 -0.11 -0.00 0.11 -0.06 0.00 0.00 -0.00 -0.02 31 1 -0.29 0.19 -0.00 0.15 -0.14 0.00 0.02 -0.02 0.00 32 1 -0.29 0.19 0.00 0.15 -0.14 -0.00 -0.02 0.02 0.00 22 23 24 A' A" A' Frequencies -- 541.2239 541.7663 566.1732 Red. masses -- 6.1599 2.3867 5.2715 Frc consts -- 1.0631 0.4127 0.9956 IR Inten -- 3.2233 40.4284 68.2064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.00 0.00 -0.00 -0.05 0.04 0.00 2 8 -0.01 0.01 0.00 -0.00 -0.00 -0.05 0.26 0.15 -0.00 3 6 -0.01 -0.03 -0.00 -0.00 -0.00 0.20 0.13 -0.13 0.00 4 6 0.01 -0.03 0.00 0.00 -0.00 -0.02 -0.05 -0.22 0.00 5 6 0.03 0.04 0.00 0.00 0.00 -0.03 -0.02 -0.03 -0.00 6 6 0.01 0.04 -0.00 0.00 0.00 0.20 -0.16 0.12 0.00 7 6 0.02 0.05 0.00 0.00 0.00 -0.04 -0.05 0.17 -0.00 8 6 -0.00 -0.03 0.00 0.00 -0.00 -0.03 -0.04 -0.02 -0.00 9 1 -0.05 -0.04 0.00 -0.00 -0.00 -0.42 -0.33 -0.11 -0.00 10 1 -0.01 0.07 0.00 0.00 0.00 -0.39 -0.05 0.17 -0.00 11 6 -0.03 -0.11 0.00 -0.00 -0.00 -0.06 -0.19 -0.00 -0.00 12 6 -0.01 -0.09 0.00 -0.00 -0.00 -0.08 -0.07 0.01 -0.00 13 6 0.01 0.11 -0.00 0.00 0.00 0.10 0.00 -0.01 0.00 14 6 -0.09 0.06 -0.00 -0.00 0.00 0.03 0.10 -0.01 0.00 15 6 -0.14 -0.18 0.00 -0.00 -0.00 -0.06 0.11 -0.01 -0.00 16 6 -0.04 -0.16 -0.00 -0.00 -0.00 0.09 0.07 -0.01 0.00 17 6 0.02 -0.22 0.00 0.00 -0.00 -0.06 0.08 -0.02 -0.00 18 6 0.08 0.03 -0.00 0.00 0.00 0.03 0.07 -0.05 0.00 19 1 0.26 0.08 0.00 0.00 0.00 -0.12 0.09 -0.04 0.00 20 1 0.17 -0.36 0.00 0.00 -0.00 -0.26 0.07 -0.02 -0.00 21 7 0.05 0.21 -0.00 0.00 0.00 0.03 -0.03 -0.00 0.00 22 8 -0.22 0.17 0.00 -0.00 0.00 -0.01 -0.07 -0.02 -0.00 23 8 0.29 0.06 0.00 0.00 0.00 -0.01 -0.08 0.04 -0.00 24 1 -0.34 -0.25 0.00 -0.00 -0.00 -0.27 0.13 0.00 -0.00 25 1 -0.22 0.19 0.00 -0.00 0.00 -0.11 0.15 -0.06 0.00 26 1 0.10 -0.17 0.00 0.00 -0.00 -0.05 -0.01 -0.04 0.00 27 1 0.06 -0.17 0.00 0.00 -0.00 -0.12 -0.17 -0.01 -0.00 28 1 0.08 0.06 0.00 0.00 0.00 -0.41 0.22 0.04 -0.00 29 1 0.06 -0.07 0.00 0.00 -0.00 -0.44 -0.06 -0.21 -0.00 30 1 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.36 -0.00 31 1 -0.03 0.03 -0.00 -0.01 0.03 0.01 -0.26 0.15 -0.01 32 1 -0.03 0.03 0.00 0.01 -0.03 0.01 -0.26 0.15 0.01 25 26 27 A' A' A' Frequencies -- 644.9515 651.9900 681.5567 Red. masses -- 7.1608 7.0633 6.7513 Frc consts -- 1.7550 1.7691 1.8477 IR Inten -- 2.7263 2.1870 12.3970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 -0.02 0.07 0.00 0.02 -0.02 0.00 2 8 0.01 0.02 -0.00 0.01 0.03 0.00 0.13 0.06 -0.00 3 6 0.02 0.05 0.00 0.03 0.08 0.00 0.04 -0.01 0.00 4 6 0.16 0.05 -0.00 0.31 0.08 0.00 -0.03 -0.04 -0.00 5 6 0.12 -0.14 -0.00 0.23 -0.23 -0.00 -0.02 -0.02 -0.00 6 6 -0.02 -0.05 0.00 -0.03 -0.08 0.00 -0.05 0.02 0.00 7 6 -0.16 -0.07 0.00 -0.27 -0.10 0.00 -0.14 0.07 -0.00 8 6 -0.11 0.12 -0.00 -0.20 0.21 -0.00 -0.13 0.09 -0.00 9 1 -0.05 0.13 -0.00 -0.10 0.24 -0.00 -0.25 0.05 -0.00 10 1 -0.12 -0.10 -0.00 -0.21 -0.16 -0.00 -0.16 0.09 -0.00 11 6 -0.01 0.04 -0.00 -0.05 -0.06 -0.00 0.04 -0.09 -0.00 12 6 -0.01 0.01 -0.00 -0.07 -0.08 0.00 0.26 -0.01 -0.00 13 6 0.01 0.11 0.00 -0.04 -0.04 -0.00 0.21 -0.06 0.00 14 6 0.31 0.13 0.00 -0.13 -0.02 0.00 -0.12 -0.20 -0.00 15 6 0.23 -0.23 0.00 -0.10 0.14 0.00 -0.12 -0.14 0.00 16 6 -0.01 -0.10 0.00 0.05 0.03 -0.00 -0.24 0.06 0.00 17 6 -0.29 -0.13 -0.00 0.18 0.03 -0.00 -0.06 0.19 -0.00 18 6 -0.21 0.22 -0.00 0.14 -0.14 0.00 -0.04 0.17 -0.00 19 1 -0.09 0.26 0.00 0.14 -0.14 0.00 -0.31 0.09 -0.00 20 1 -0.21 -0.20 0.00 0.14 0.07 0.00 0.06 0.08 0.00 21 7 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.05 0.01 -0.00 22 8 -0.01 -0.03 -0.00 -0.03 0.01 -0.00 0.16 0.08 0.00 23 8 -0.02 -0.02 0.00 -0.01 0.04 -0.00 0.10 -0.14 0.00 24 1 0.12 -0.26 -0.00 -0.09 0.14 -0.00 0.10 -0.07 -0.00 25 1 0.24 0.19 -0.00 -0.07 -0.08 0.00 -0.30 -0.05 -0.00 26 1 0.00 0.01 0.00 -0.02 -0.11 0.00 0.35 -0.08 0.00 27 1 -0.04 0.05 0.00 0.01 -0.10 -0.00 -0.04 -0.03 0.00 28 1 0.07 -0.15 -0.00 0.17 -0.25 0.00 0.04 -0.01 -0.00 29 1 0.12 0.09 0.00 0.26 0.13 0.00 -0.07 0.01 0.00 30 1 -0.01 0.01 -0.00 -0.02 0.04 -0.00 0.04 -0.18 -0.00 31 1 -0.02 0.04 -0.00 -0.03 0.07 -0.00 -0.07 0.03 -0.00 32 1 -0.02 0.04 0.00 -0.03 0.07 0.00 -0.07 0.03 0.00 28 29 30 A" A" A" Frequencies -- 707.6793 739.1631 773.5866 Red. masses -- 3.4858 3.2750 4.5947 Frc consts -- 1.0285 1.0543 1.6200 IR Inten -- 18.6762 7.5440 16.3416 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 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 3 6 -0.00 0.00 -0.07 0.00 0.00 0.24 -0.00 0.00 -0.09 4 6 -0.00 0.00 0.04 -0.00 0.00 -0.12 -0.00 0.00 0.04 5 6 -0.00 0.00 -0.05 -0.00 0.00 0.14 -0.00 0.00 -0.03 6 6 0.00 -0.00 0.04 0.00 0.00 -0.24 0.00 -0.00 0.10 7 6 -0.00 -0.00 -0.05 -0.00 -0.00 0.13 -0.00 -0.00 -0.02 8 6 -0.00 -0.00 0.04 -0.00 -0.00 -0.12 -0.00 -0.00 0.05 9 1 0.00 -0.00 0.21 -0.00 -0.00 -0.44 -0.00 -0.00 -0.00 10 1 -0.00 0.00 -0.02 -0.00 -0.00 0.30 -0.00 0.00 -0.24 11 6 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 -0.08 12 6 0.00 -0.00 -0.02 0.00 -0.00 0.06 0.00 -0.00 0.00 13 6 0.00 0.00 -0.22 0.00 0.00 -0.04 -0.00 0.00 0.22 14 6 -0.00 -0.00 0.13 -0.00 -0.00 -0.00 -0.00 0.00 -0.10 15 6 -0.00 -0.00 -0.16 -0.00 -0.00 -0.04 -0.00 0.00 0.02 16 6 -0.00 -0.00 0.12 -0.00 -0.00 -0.01 0.00 -0.00 -0.23 17 6 -0.00 0.00 -0.16 -0.00 0.00 -0.04 -0.00 -0.00 0.03 18 6 -0.00 0.00 0.11 -0.00 0.00 -0.01 -0.00 -0.00 -0.11 19 1 -0.00 0.00 0.58 -0.00 0.00 0.22 0.00 -0.00 0.00 20 1 0.00 0.00 -0.07 0.00 0.00 0.15 -0.00 -0.00 0.50 21 7 0.00 0.00 0.21 0.00 0.00 0.13 0.00 -0.00 0.35 22 8 0.00 0.00 -0.06 -0.00 -0.00 -0.04 -0.00 -0.00 -0.10 23 8 0.00 -0.00 -0.06 0.00 0.00 -0.04 -0.00 0.00 -0.10 24 1 0.00 -0.00 -0.11 0.00 -0.00 0.16 -0.00 0.00 0.53 25 1 -0.00 -0.00 0.55 -0.00 -0.00 0.25 -0.00 0.00 0.04 26 1 -0.00 -0.00 0.17 0.00 -0.00 -0.18 -0.00 -0.00 -0.24 27 1 0.00 0.00 -0.14 0.00 0.00 0.18 0.00 -0.00 0.12 28 1 -0.00 0.00 -0.03 -0.00 -0.00 0.30 -0.00 0.00 -0.18 29 1 -0.00 0.00 0.20 -0.00 0.00 -0.45 -0.00 0.00 0.09 30 1 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 31 1 0.00 -0.01 -0.00 -0.01 0.02 0.01 0.00 -0.00 0.00 32 1 -0.00 0.01 -0.00 0.01 -0.02 0.01 -0.00 0.00 0.00 31 32 33 A' A" A" Frequencies -- 775.8925 817.3020 832.8866 Red. masses -- 5.0850 1.2840 1.3021 Frc consts -- 1.8036 0.5053 0.5322 IR Inten -- 6.6179 6.0547 3.8397 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.12 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 8 0.21 0.10 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 3 6 -0.03 0.01 0.00 0.00 0.00 0.03 0.00 -0.00 -0.04 4 6 -0.12 0.08 -0.00 -0.00 -0.00 0.05 -0.00 -0.00 0.03 5 6 -0.10 0.12 0.00 -0.00 -0.00 0.06 -0.00 -0.00 0.02 6 6 0.13 -0.02 -0.00 0.00 0.00 0.01 0.00 0.00 -0.01 7 6 -0.20 -0.13 0.00 0.00 0.00 -0.08 0.00 0.00 0.01 8 6 -0.16 -0.07 -0.00 -0.00 0.00 -0.10 -0.00 0.00 0.01 9 1 -0.15 -0.08 0.00 -0.00 0.00 0.67 -0.00 0.00 -0.03 10 1 -0.37 0.02 0.00 0.00 0.00 0.50 0.00 0.00 -0.06 11 6 0.25 0.01 0.00 0.00 0.00 0.02 0.00 -0.00 -0.03 12 6 0.04 -0.08 -0.00 0.00 -0.00 -0.03 0.00 -0.00 0.03 13 6 -0.04 0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.02 14 6 -0.01 0.11 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.07 15 6 -0.03 0.10 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.08 16 6 0.06 -0.02 0.00 0.00 -0.00 -0.02 0.00 -0.00 0.02 17 6 -0.04 -0.07 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.06 18 6 -0.03 -0.05 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.07 19 1 0.06 -0.03 0.00 -0.00 0.00 -0.04 -0.00 -0.00 -0.43 20 1 -0.12 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.45 21 7 0.05 -0.01 -0.00 0.00 -0.00 0.02 0.00 -0.00 -0.02 22 8 -0.04 -0.04 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 23 8 -0.01 0.06 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 24 1 -0.17 0.05 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.47 25 1 0.01 0.09 -0.00 -0.00 0.00 -0.06 -0.00 0.00 0.55 26 1 -0.05 -0.02 0.00 -0.00 -0.00 0.06 0.00 -0.00 -0.11 27 1 0.35 -0.06 -0.00 0.00 -0.00 -0.07 0.00 -0.00 0.07 28 1 -0.30 0.07 0.00 0.00 -0.00 -0.32 0.00 -0.00 -0.17 29 1 -0.13 0.10 -0.00 -0.00 -0.00 -0.41 -0.00 -0.00 -0.16 30 1 0.10 -0.39 -0.00 -0.00 0.00 0.03 -0.00 0.00 -0.00 31 1 -0.08 -0.02 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 32 1 -0.08 -0.02 0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 34 35 36 A' A" A" Frequencies -- 836.5311 840.3369 862.6930 Red. masses -- 6.0962 1.6251 1.8547 Frc consts -- 2.5135 0.6761 0.8133 IR Inten -- 21.2685 27.5768 73.0186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.07 -0.04 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.02 3 6 0.04 -0.01 -0.00 0.00 -0.00 0.12 0.00 0.00 0.07 4 6 -0.06 -0.15 0.00 -0.00 -0.00 -0.10 -0.00 -0.00 -0.05 5 6 -0.02 -0.15 0.00 -0.00 -0.00 -0.08 -0.00 -0.00 -0.05 6 6 -0.03 0.01 -0.00 -0.00 0.00 0.05 0.00 0.00 0.10 7 6 0.06 0.17 0.00 0.00 0.00 -0.03 0.00 0.00 -0.03 8 6 -0.01 0.19 0.00 0.00 0.00 -0.05 -0.00 0.00 -0.06 9 1 -0.14 0.15 -0.00 -0.00 0.00 0.20 -0.00 0.00 0.34 10 1 0.14 0.11 -0.00 0.00 0.00 0.21 0.00 0.00 0.11 11 6 0.08 -0.08 0.00 0.00 -0.00 0.05 0.00 0.00 -0.08 12 6 0.28 0.02 -0.00 0.00 0.00 -0.06 0.00 -0.00 0.05 13 6 0.07 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.08 14 6 -0.08 0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.07 15 6 -0.09 0.13 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.05 16 6 0.10 -0.01 0.00 0.00 -0.00 -0.06 -0.00 0.00 0.11 17 6 -0.16 -0.08 -0.00 -0.00 -0.00 0.05 -0.00 -0.00 -0.05 18 6 -0.11 -0.07 -0.00 -0.00 -0.00 0.05 0.00 -0.00 -0.08 19 1 -0.18 -0.10 0.00 -0.00 -0.00 -0.40 0.00 -0.00 0.43 20 1 -0.34 0.09 0.00 -0.00 0.00 -0.28 -0.00 -0.00 0.29 21 7 0.18 -0.04 -0.00 0.00 -0.00 0.06 -0.00 0.00 -0.09 22 8 -0.08 -0.18 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.02 23 8 -0.01 0.20 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.02 24 1 -0.26 0.07 -0.00 -0.00 0.00 0.09 -0.00 0.00 0.29 25 1 -0.10 0.08 -0.00 -0.00 0.00 -0.02 0.00 0.00 0.44 26 1 0.39 -0.06 -0.00 0.00 -0.00 0.24 -0.00 -0.00 -0.34 27 1 0.01 -0.02 0.00 0.00 -0.00 -0.24 0.00 -0.00 0.10 28 1 0.13 -0.12 -0.00 0.00 -0.00 0.50 -0.00 -0.00 0.20 29 1 -0.17 -0.06 -0.00 -0.00 -0.00 0.51 -0.00 -0.00 0.30 30 1 -0.04 0.15 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 31 1 0.03 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.03 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 37 38 39 A' A' A" Frequencies -- 865.6851 889.2037 904.5462 Red. masses -- 7.3890 4.6034 2.1094 Frc consts -- 3.2625 2.1445 1.0169 IR Inten -- 24.0882 17.7665 9.3949 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 2 8 0.05 0.03 -0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.01 3 6 -0.04 -0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 0.02 4 6 0.13 0.17 -0.00 0.11 0.12 0.00 -0.00 -0.00 -0.02 5 6 0.06 0.19 -0.00 0.05 0.15 0.00 -0.00 -0.00 -0.01 6 6 -0.04 -0.01 0.00 -0.06 -0.01 0.00 0.00 0.00 0.07 7 6 -0.04 -0.13 -0.00 -0.02 -0.06 0.00 0.00 0.00 0.01 8 6 0.02 -0.19 -0.00 0.02 -0.12 -0.00 0.00 0.00 -0.04 9 1 0.13 -0.17 0.00 0.06 -0.11 0.00 -0.00 0.00 0.27 10 1 -0.10 -0.09 0.00 -0.05 -0.03 -0.00 0.00 0.00 -0.10 11 6 -0.22 -0.04 -0.00 -0.20 -0.11 -0.00 0.00 0.00 -0.15 12 6 -0.00 0.07 0.00 0.22 0.11 0.00 -0.00 -0.00 0.18 13 6 0.05 -0.00 0.00 0.06 0.01 -0.00 -0.00 -0.00 -0.14 14 6 -0.10 -0.18 -0.00 0.04 0.10 -0.00 -0.00 -0.00 0.06 15 6 -0.02 -0.14 -0.00 -0.02 0.15 -0.00 0.00 -0.00 0.05 16 6 0.02 -0.00 0.00 0.03 0.01 -0.00 -0.00 -0.00 -0.05 17 6 0.02 0.14 -0.00 -0.11 -0.14 0.00 0.00 0.00 0.02 18 6 -0.03 0.17 -0.00 -0.05 -0.20 0.00 0.00 0.00 0.05 19 1 -0.20 0.13 0.00 -0.09 -0.22 -0.00 0.00 0.00 -0.19 20 1 0.05 0.11 0.00 -0.27 0.00 -0.00 0.00 -0.00 -0.20 21 7 0.24 -0.05 -0.00 -0.08 0.02 0.00 0.00 0.00 0.04 22 8 -0.10 -0.25 0.00 0.03 0.09 -0.00 -0.00 -0.00 -0.01 23 8 0.01 0.27 0.00 -0.01 -0.10 -0.00 0.00 0.00 -0.01 24 1 0.06 -0.12 0.00 -0.10 0.13 0.00 0.00 -0.00 -0.36 25 1 -0.20 -0.10 0.00 0.08 0.07 0.00 -0.00 -0.00 -0.26 26 1 0.07 0.01 -0.00 0.45 -0.05 -0.00 -0.00 0.00 -0.57 27 1 -0.36 0.06 0.00 -0.42 0.05 0.00 0.00 -0.00 0.44 28 1 0.03 0.19 0.00 0.11 0.17 -0.00 -0.00 -0.00 -0.00 29 1 0.29 0.02 0.00 0.25 -0.01 -0.00 -0.00 0.00 0.14 30 1 0.02 -0.11 0.00 0.01 -0.06 -0.00 -0.00 0.00 0.01 31 1 -0.03 -0.00 -0.00 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 32 1 -0.03 -0.00 0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 40 41 42 A" A" A" Frequencies -- 956.4560 974.7534 985.9920 Red. masses -- 1.3655 1.3515 1.3209 Frc consts -- 0.7360 0.7566 0.7566 IR Inten -- 2.8208 2.8772 13.1167 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 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 -0.02 0.00 -0.00 -0.02 0.00 0.00 -0.00 4 6 0.00 0.00 0.02 -0.00 0.00 0.11 -0.00 -0.00 0.02 5 6 0.00 0.00 -0.03 -0.00 -0.00 -0.12 0.00 0.00 -0.02 6 6 -0.00 -0.00 0.05 -0.00 -0.00 0.01 -0.00 0.00 0.02 7 6 -0.00 -0.00 -0.13 0.00 0.00 0.04 -0.00 -0.00 -0.02 8 6 0.00 -0.00 0.10 0.00 -0.00 -0.03 -0.00 0.00 0.01 9 1 0.00 -0.00 -0.52 -0.00 -0.00 0.16 0.00 0.00 -0.05 10 1 -0.00 0.00 0.74 0.00 0.00 -0.23 0.00 -0.00 0.11 11 6 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.06 12 6 0.00 0.00 0.04 0.00 -0.00 0.01 -0.00 -0.00 -0.01 13 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.02 14 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.07 15 6 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.08 16 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.04 17 6 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.08 18 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.06 19 1 -0.00 0.00 0.01 0.00 0.00 0.02 -0.00 -0.00 -0.34 20 1 -0.00 0.00 -0.04 -0.00 -0.00 -0.03 0.00 0.00 0.44 21 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 22 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 0.00 0.00 -0.07 -0.00 0.00 -0.03 0.00 -0.00 0.49 25 1 0.00 -0.00 0.02 0.00 -0.00 0.02 -0.00 0.00 -0.39 26 1 0.00 -0.00 -0.27 0.00 -0.00 -0.10 -0.00 0.00 0.28 27 1 -0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 -0.00 0.40 28 1 0.00 0.00 0.18 -0.00 -0.00 0.69 0.00 0.00 0.13 29 1 0.00 -0.00 -0.13 -0.00 0.00 -0.62 0.00 -0.00 -0.10 30 1 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 31 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 43 44 45 A" A" A' Frequencies -- 990.2414 998.7563 1022.9584 Red. masses -- 1.3633 1.1707 2.7156 Frc consts -- 0.7876 0.6880 1.6743 IR Inten -- 1.2347 32.4240 0.0183 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 -0.00 2 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.07 -0.19 0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.20 -0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 0.02 0.01 -0.01 0.00 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.07 -0.18 0.00 8 6 0.00 0.00 0.00 -0.00 0.00 0.01 0.03 0.20 -0.00 9 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.37 0.30 0.00 10 1 -0.00 0.00 0.01 0.00 -0.00 0.12 0.15 -0.38 -0.00 11 6 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.01 0.01 0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 14 6 0.00 -0.00 -0.09 0.00 0.00 -0.03 0.01 0.02 -0.00 15 6 -0.00 -0.00 0.09 -0.00 -0.00 0.03 0.00 -0.02 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 17 6 0.00 0.00 -0.09 0.00 0.00 0.05 0.01 0.02 -0.00 18 6 0.00 0.00 0.09 0.00 -0.00 -0.04 -0.00 -0.02 -0.00 19 1 0.00 -0.00 -0.46 -0.00 -0.00 0.26 -0.03 -0.03 0.00 20 1 0.00 0.00 0.50 0.00 0.00 -0.30 -0.01 0.04 0.00 21 7 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 22 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 0.00 -0.00 -0.49 -0.00 -0.00 -0.19 -0.03 -0.03 -0.00 25 1 -0.00 0.00 0.49 0.00 0.00 0.18 -0.01 0.03 0.00 26 1 -0.00 0.00 0.10 -0.00 0.00 0.55 -0.00 0.00 -0.00 27 1 0.00 -0.00 0.07 0.00 -0.00 0.65 -0.04 0.02 -0.00 28 1 -0.00 -0.00 0.02 -0.00 -0.00 0.12 0.31 0.28 0.00 29 1 -0.00 0.00 -0.01 -0.00 0.00 -0.08 0.22 -0.46 -0.00 30 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.04 0.00 31 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 32 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.00 46 47 48 A' A' A' Frequencies -- 1025.0320 1041.3941 1119.4708 Red. masses -- 2.7693 6.9651 2.9963 Frc consts -- 1.7144 4.4505 2.2124 IR Inten -- 1.6302 134.1248 814.0863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.15 -0.42 -0.00 0.00 0.01 0.00 2 8 0.00 -0.01 0.00 -0.14 0.40 0.00 0.01 -0.00 -0.00 3 6 0.00 -0.00 0.00 -0.21 0.08 0.00 -0.02 -0.00 -0.00 4 6 -0.00 -0.02 -0.00 -0.01 -0.08 0.00 0.00 -0.00 -0.00 5 6 0.00 0.02 0.00 0.11 -0.11 -0.00 -0.01 0.00 0.00 6 6 0.00 -0.00 0.00 0.01 0.00 0.00 0.03 -0.02 -0.00 7 6 -0.01 -0.02 -0.00 0.08 0.05 0.00 0.01 0.01 -0.00 8 6 0.00 0.02 0.00 0.01 0.04 -0.00 -0.01 0.01 -0.00 9 1 0.04 0.03 0.00 0.18 0.10 0.00 -0.01 0.01 -0.00 10 1 0.01 -0.04 0.00 0.14 0.01 -0.00 -0.01 0.04 0.00 11 6 -0.01 0.00 -0.00 -0.04 -0.01 -0.00 -0.01 -0.01 -0.00 12 6 0.01 -0.00 -0.00 -0.00 0.02 -0.00 0.04 0.00 -0.00 13 6 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.05 0.02 0.00 14 6 -0.07 -0.18 -0.00 -0.00 -0.01 -0.00 -0.08 -0.10 -0.00 15 6 0.02 0.20 0.00 0.01 0.00 0.00 -0.00 -0.06 0.00 16 6 0.04 -0.01 0.00 -0.00 0.00 -0.00 0.34 -0.07 0.00 17 6 -0.07 -0.19 -0.00 -0.00 -0.01 -0.00 0.00 0.06 -0.00 18 6 0.02 0.19 -0.00 -0.00 -0.00 -0.00 -0.02 0.10 -0.00 19 1 0.34 0.29 0.00 0.00 0.00 0.00 0.09 0.14 0.00 20 1 0.18 -0.43 0.00 0.00 -0.01 0.00 -0.46 0.50 0.00 21 7 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.07 0.02 -0.00 22 8 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.01 0.07 0.00 23 8 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.04 -0.06 0.00 24 1 0.36 0.32 -0.00 0.04 0.01 -0.00 -0.49 -0.24 -0.00 25 1 0.16 -0.39 0.00 0.01 -0.02 0.00 -0.05 -0.14 -0.00 26 1 -0.01 0.01 0.00 0.05 -0.02 0.00 0.05 -0.01 0.00 27 1 -0.01 0.00 0.00 -0.04 -0.01 0.00 -0.05 0.01 0.00 28 1 0.03 0.03 -0.00 0.29 -0.07 0.00 -0.08 -0.02 -0.00 29 1 0.03 -0.04 0.00 0.21 -0.30 -0.00 0.06 -0.06 0.00 30 1 -0.00 0.01 0.00 0.12 -0.23 0.00 0.01 -0.03 -0.00 31 1 0.00 0.00 -0.00 0.08 -0.27 0.04 -0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.08 -0.27 -0.04 -0.00 -0.00 0.00 49 50 51 A' A' A" Frequencies -- 1134.6250 1140.1402 1169.5984 Red. masses -- 1.3290 1.3853 1.2707 Frc consts -- 1.0080 1.0610 1.0242 IR Inten -- 22.4301 4.6671 1.1765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 -0.03 -0.01 -0.00 -0.00 -0.00 -0.14 2 8 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 3 6 0.01 0.01 0.00 0.03 0.03 0.00 0.00 0.00 0.00 4 6 -0.02 -0.01 -0.00 -0.05 -0.01 -0.00 0.00 -0.00 -0.00 5 6 0.02 -0.02 -0.00 0.05 -0.03 -0.00 -0.00 0.00 -0.00 6 6 0.01 0.03 0.00 -0.02 0.07 0.00 0.00 -0.00 0.00 7 6 -0.03 -0.02 0.00 -0.08 -0.03 0.00 0.00 0.00 0.00 8 6 0.02 -0.02 -0.00 0.07 -0.06 0.00 -0.00 -0.00 -0.00 9 1 0.14 0.02 0.00 0.42 0.04 0.00 -0.00 -0.00 0.02 10 1 -0.10 0.05 -0.00 -0.30 0.16 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.01 -0.00 -0.00 0.02 0.00 0.00 -0.00 0.00 12 6 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 13 6 -0.01 0.07 -0.00 0.02 -0.02 0.00 -0.00 -0.00 0.00 14 6 -0.07 -0.02 0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 15 6 0.06 -0.05 -0.00 -0.03 0.02 -0.00 0.00 -0.00 0.00 16 6 -0.00 0.03 0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 17 6 -0.05 -0.02 0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 18 6 0.05 -0.05 -0.00 -0.02 0.02 0.00 0.00 -0.00 -0.00 19 1 0.38 0.05 0.00 -0.14 -0.01 0.00 0.00 0.00 -0.00 20 1 -0.37 0.28 -0.00 0.09 -0.06 -0.00 -0.00 0.00 -0.00 21 7 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 22 8 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 23 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 1 0.55 0.11 0.00 -0.26 -0.05 0.00 0.00 0.00 -0.00 25 1 -0.32 0.20 0.00 0.12 -0.09 -0.00 -0.00 0.00 0.00 26 1 0.12 -0.07 0.00 0.06 -0.06 -0.00 -0.00 0.00 0.00 27 1 0.13 -0.09 0.00 0.05 -0.02 -0.00 -0.00 0.00 -0.00 28 1 0.15 0.02 0.00 0.47 0.08 -0.00 -0.00 -0.00 0.00 29 1 -0.16 0.12 -0.00 -0.41 0.33 0.00 0.00 -0.00 0.01 30 1 -0.01 0.04 0.00 -0.04 0.13 0.00 -0.00 0.00 0.29 31 1 0.02 -0.01 0.01 0.07 -0.04 0.02 -0.17 0.62 0.17 32 1 0.02 -0.01 -0.01 0.07 -0.04 -0.02 0.17 -0.62 0.17 52 53 54 A' A' A' Frequencies -- 1194.3095 1203.8875 1207.8583 Red. masses -- 1.3734 1.4004 1.3664 Frc consts -- 1.1542 1.1958 1.1745 IR Inten -- 715.9260 11.8584 71.7395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 -0.00 -0.12 -0.06 0.00 -0.01 -0.01 0.00 2 8 0.04 -0.03 0.00 0.04 0.05 -0.00 0.00 0.01 -0.00 3 6 -0.07 0.02 -0.00 0.07 0.02 -0.00 0.01 0.00 -0.00 4 6 -0.00 -0.03 -0.00 0.04 -0.02 0.00 0.01 0.00 0.00 5 6 -0.02 -0.04 0.00 -0.04 0.01 0.00 -0.01 0.00 0.00 6 6 0.08 -0.01 -0.00 -0.01 0.01 -0.00 -0.02 0.01 0.00 7 6 -0.02 0.05 0.00 -0.02 -0.00 0.00 0.00 -0.01 -0.00 8 6 0.04 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.01 0.00 9 1 0.52 0.16 -0.00 -0.05 -0.05 -0.00 -0.07 -0.03 -0.00 10 1 -0.43 0.42 -0.00 -0.11 0.07 0.00 0.08 -0.08 0.00 11 6 -0.04 -0.01 -0.00 0.01 0.01 0.00 -0.00 0.01 0.00 12 6 0.02 0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 13 6 -0.05 0.03 0.00 0.03 -0.02 -0.00 -0.03 0.02 -0.00 14 6 0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.07 -0.03 -0.00 15 6 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.05 -0.00 -0.00 16 6 -0.03 0.01 -0.00 0.01 -0.00 0.00 -0.10 0.03 0.00 17 6 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.04 0.02 0.00 18 6 -0.00 -0.02 -0.00 0.00 0.00 0.00 0.07 -0.02 0.00 19 1 0.02 -0.01 0.00 -0.04 -0.01 0.00 0.54 0.12 -0.00 20 1 0.06 -0.04 0.00 -0.02 0.00 -0.00 -0.29 0.24 -0.00 21 7 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 22 8 0.01 -0.02 0.00 -0.00 0.01 -0.00 0.02 -0.04 -0.00 23 8 0.01 0.01 0.00 -0.00 -0.00 0.00 0.03 0.03 -0.00 24 1 0.04 0.00 -0.00 0.01 0.01 0.00 -0.34 -0.10 0.00 25 1 0.10 -0.08 -0.00 -0.09 0.08 -0.00 0.46 -0.37 0.00 26 1 0.08 -0.02 0.00 -0.06 0.02 -0.00 0.09 -0.05 -0.00 27 1 -0.09 0.02 0.00 0.00 0.01 -0.00 0.09 -0.05 -0.00 28 1 -0.33 -0.13 -0.00 -0.26 -0.05 -0.00 0.00 0.01 -0.00 29 1 0.24 -0.27 -0.00 0.20 -0.17 -0.00 0.02 -0.01 -0.00 30 1 0.01 -0.11 0.00 -0.18 0.65 -0.00 -0.02 0.08 -0.00 31 1 -0.01 0.00 -0.01 0.34 -0.19 0.09 0.04 -0.02 0.01 32 1 -0.01 0.00 0.01 0.34 -0.19 -0.09 0.04 -0.02 -0.01 55 56 57 A' A' A' Frequencies -- 1217.2975 1253.0384 1276.2004 Red. masses -- 2.4136 1.7622 3.7686 Frc consts -- 2.1072 1.6302 3.6164 IR Inten -- 77.1616 89.4163 692.5133 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.00 -0.02 0.03 0.00 0.07 -0.07 -0.00 2 8 -0.02 -0.02 0.00 0.05 -0.03 -0.00 -0.18 0.06 0.00 3 6 -0.03 0.01 0.00 -0.08 0.07 -0.00 0.26 -0.13 0.00 4 6 0.06 0.02 -0.00 0.03 -0.00 -0.00 0.05 0.03 -0.00 5 6 -0.04 -0.03 -0.00 -0.05 -0.06 0.00 -0.04 0.06 -0.00 6 6 -0.17 0.08 -0.00 -0.07 0.12 -0.00 -0.14 -0.02 0.00 7 6 -0.03 0.01 -0.00 0.03 -0.03 0.00 -0.14 0.01 -0.00 8 6 0.06 -0.04 -0.00 -0.04 -0.05 0.00 0.14 0.01 -0.00 9 1 0.44 0.06 0.00 0.11 -0.01 -0.00 0.07 -0.02 0.00 10 1 0.03 -0.06 -0.00 0.29 -0.28 0.00 -0.24 0.08 0.00 11 6 0.05 0.07 0.00 0.02 0.04 -0.00 0.08 0.01 0.00 12 6 -0.06 -0.07 0.00 0.02 0.02 -0.00 0.05 0.01 0.00 13 6 0.19 -0.10 -0.00 -0.05 0.08 0.00 -0.11 0.07 -0.00 14 6 0.01 0.01 0.00 -0.01 -0.03 -0.00 -0.02 -0.01 0.00 15 6 -0.03 0.06 -0.00 -0.00 -0.02 -0.00 0.01 -0.04 -0.00 16 6 0.01 -0.01 0.00 0.03 0.02 -0.00 0.01 0.01 0.00 17 6 -0.07 -0.02 0.00 0.04 0.00 -0.00 0.05 0.02 0.00 18 6 0.05 0.03 0.00 -0.06 -0.02 0.00 -0.06 -0.02 -0.00 19 1 0.08 0.03 -0.00 -0.21 -0.07 -0.00 -0.02 -0.00 -0.00 20 1 -0.27 0.15 -0.00 0.17 -0.12 0.00 0.15 -0.07 -0.00 21 7 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.00 22 8 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 0.02 0.00 23 8 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.00 24 1 -0.19 0.01 0.00 0.08 0.00 -0.00 0.10 -0.02 0.00 25 1 -0.22 0.23 0.00 0.08 -0.12 -0.00 0.15 -0.17 0.00 26 1 -0.27 0.06 -0.00 0.45 -0.27 0.00 0.31 -0.16 -0.00 27 1 0.20 -0.03 -0.00 0.48 -0.27 0.00 0.30 -0.14 -0.00 28 1 -0.15 -0.06 0.00 0.02 -0.04 -0.00 -0.41 -0.03 -0.00 29 1 0.33 -0.24 0.00 0.16 -0.13 -0.00 0.18 -0.07 0.00 30 1 0.06 -0.27 0.00 -0.01 -0.02 -0.00 0.05 -0.04 0.00 31 1 -0.12 0.07 -0.03 0.06 -0.04 -0.00 -0.24 0.15 0.00 32 1 -0.12 0.07 0.03 0.06 -0.04 0.00 -0.24 0.15 -0.00 58 59 60 A' A' A' Frequencies -- 1296.7979 1324.3825 1334.2772 Red. masses -- 3.3253 5.6393 1.9348 Frc consts -- 3.2948 5.8277 2.0294 IR Inten -- 268.9779 2101.7920 70.2207 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.00 -0.01 0.01 -0.00 0.02 -0.01 -0.00 2 8 -0.07 0.01 0.00 0.03 -0.01 -0.00 -0.03 0.01 0.00 3 6 0.10 0.03 0.00 -0.02 0.03 0.00 0.05 0.03 -0.00 4 6 0.00 -0.09 0.00 -0.00 -0.01 -0.00 0.04 -0.06 0.00 5 6 -0.02 -0.00 -0.00 -0.00 -0.02 -0.00 -0.03 -0.01 0.00 6 6 0.21 0.09 0.00 -0.01 -0.00 0.00 0.05 0.10 -0.00 7 6 0.03 -0.09 -0.00 0.02 0.00 0.00 0.01 -0.05 -0.00 8 6 -0.05 0.03 -0.00 -0.03 -0.01 0.00 -0.04 -0.01 -0.00 9 1 -0.13 0.00 0.00 0.07 0.02 -0.00 0.06 0.01 0.00 10 1 -0.12 0.04 -0.00 -0.08 0.10 -0.00 0.02 -0.07 0.00 11 6 -0.13 0.02 0.00 -0.01 -0.12 0.00 -0.07 -0.06 -0.00 12 6 -0.14 0.05 0.00 0.04 0.12 0.00 0.06 0.07 -0.00 13 6 0.20 0.11 -0.00 -0.04 -0.04 -0.00 -0.05 -0.11 -0.00 14 6 0.05 -0.08 0.00 -0.03 0.02 -0.00 -0.01 0.01 0.00 15 6 -0.07 0.02 0.00 0.07 -0.01 0.00 0.07 0.00 -0.00 16 6 -0.00 0.04 -0.00 -0.10 0.02 -0.00 0.03 0.05 0.00 17 6 -0.00 -0.07 0.00 0.01 0.03 -0.00 -0.05 0.04 0.00 18 6 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 19 1 -0.38 -0.14 -0.00 0.33 0.12 -0.00 0.40 0.12 0.00 20 1 -0.25 0.15 -0.00 0.01 0.03 0.00 0.32 -0.30 -0.00 21 7 0.05 -0.00 0.00 0.40 -0.09 0.00 -0.07 0.02 -0.00 22 8 -0.01 0.02 -0.00 -0.11 0.22 -0.00 0.02 -0.04 0.00 23 8 -0.03 -0.02 -0.00 -0.19 -0.16 0.00 0.03 0.02 -0.00 24 1 -0.10 0.02 -0.00 -0.27 -0.13 -0.00 -0.32 -0.13 0.00 25 1 0.07 -0.10 0.00 0.11 -0.12 0.00 -0.31 0.27 0.00 26 1 0.16 -0.16 -0.00 -0.27 0.34 -0.00 -0.11 0.19 0.00 27 1 0.15 -0.17 -0.00 0.28 -0.33 -0.00 0.21 -0.25 0.00 28 1 -0.50 -0.14 0.00 0.09 0.01 0.00 -0.23 -0.06 -0.00 29 1 -0.23 0.13 0.00 0.05 -0.06 0.00 -0.13 0.10 -0.00 30 1 0.04 -0.06 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.00 31 1 -0.12 0.07 -0.01 0.03 -0.00 0.01 -0.05 0.03 -0.00 32 1 -0.12 0.07 0.01 0.03 -0.00 -0.01 -0.05 0.03 0.00 61 62 63 A' A' A' Frequencies -- 1338.4286 1347.5617 1358.9383 Red. masses -- 1.9528 2.3409 1.5010 Frc consts -- 2.0611 2.5046 1.6332 IR Inten -- 35.7834 25.2734 14.6750 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 2 8 -0.05 -0.02 0.00 0.02 -0.01 -0.00 -0.00 0.01 -0.00 3 6 0.09 0.20 -0.00 -0.02 -0.00 0.00 -0.01 -0.03 0.00 4 6 0.02 -0.04 0.00 -0.04 0.04 0.00 0.02 -0.02 -0.00 5 6 -0.10 -0.03 0.00 0.02 0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 0.03 -0.00 -0.02 -0.10 0.00 0.04 0.05 -0.00 7 6 0.06 -0.08 -0.00 -0.00 0.03 -0.00 -0.00 -0.00 0.00 8 6 -0.02 -0.04 -0.00 0.04 0.02 0.00 -0.02 -0.00 0.00 9 1 -0.40 -0.15 0.00 -0.20 -0.05 -0.00 0.13 0.04 -0.00 10 1 -0.38 0.31 -0.00 -0.14 0.15 -0.00 0.16 -0.15 -0.00 11 6 0.01 0.03 -0.00 0.02 0.05 0.00 -0.01 0.10 -0.00 12 6 0.01 -0.04 0.00 -0.06 -0.02 0.00 0.00 -0.10 -0.00 13 6 -0.03 -0.03 0.00 0.05 0.08 -0.00 -0.03 -0.06 0.00 14 6 -0.02 0.03 0.00 0.07 -0.11 0.00 -0.02 0.02 -0.00 15 6 0.02 0.00 0.00 -0.03 -0.03 0.00 0.04 0.01 0.00 16 6 -0.01 -0.03 -0.00 0.04 0.22 0.00 -0.02 -0.00 -0.00 17 6 -0.01 0.02 -0.00 0.00 -0.05 -0.00 -0.03 0.03 -0.00 18 6 0.02 0.01 -0.00 -0.09 -0.06 -0.00 0.02 0.00 -0.00 19 1 0.03 0.02 0.00 0.35 0.06 -0.00 0.19 0.06 0.00 20 1 -0.01 0.02 0.00 0.23 -0.26 0.00 0.08 -0.07 0.00 21 7 0.00 -0.01 -0.00 0.02 0.02 0.00 0.07 -0.02 -0.00 22 8 -0.00 0.01 0.00 0.01 -0.02 -0.00 -0.02 0.04 0.00 23 8 0.00 0.00 -0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.00 24 1 0.04 0.01 -0.00 -0.41 -0.15 -0.00 -0.10 -0.04 -0.00 25 1 0.02 -0.01 0.00 -0.36 0.26 -0.00 -0.10 0.09 -0.00 26 1 0.12 -0.11 0.00 0.13 -0.15 -0.00 0.46 -0.42 0.00 27 1 -0.19 0.17 0.00 -0.00 0.06 -0.00 -0.41 0.39 0.00 28 1 0.42 0.12 0.00 0.26 0.07 0.00 -0.25 -0.07 -0.00 29 1 0.28 -0.29 0.00 0.15 -0.14 -0.00 -0.13 0.12 0.00 30 1 0.04 -0.06 0.00 -0.01 0.02 -0.00 -0.00 -0.01 0.00 31 1 -0.11 0.05 -0.03 0.02 -0.02 -0.00 0.01 -0.00 0.00 32 1 -0.11 0.05 0.03 0.02 -0.02 0.00 0.01 -0.00 -0.00 64 65 66 A' A' A' Frequencies -- 1380.9910 1446.3679 1459.4403 Red. masses -- 2.3318 3.1659 2.7989 Frc consts -- 2.6201 3.9021 3.5124 IR Inten -- 9.7570 36.5448 57.9592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.02 0.02 0.00 2 8 0.02 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 3 6 -0.03 -0.04 -0.00 -0.01 0.03 0.00 -0.00 0.11 0.00 4 6 -0.09 0.06 0.00 -0.08 0.02 -0.00 -0.16 0.02 -0.00 5 6 0.06 0.00 0.00 0.07 -0.02 0.00 0.14 -0.06 0.00 6 6 0.04 -0.11 -0.00 0.05 0.03 0.00 0.04 0.12 0.00 7 6 -0.02 0.02 -0.00 -0.06 -0.01 -0.00 -0.16 0.01 -0.00 8 6 0.07 0.04 0.00 0.08 -0.00 0.00 0.17 -0.04 -0.00 9 1 -0.28 -0.05 0.00 -0.24 -0.10 0.00 -0.38 -0.21 0.00 10 1 -0.13 0.12 0.00 0.04 -0.11 -0.00 0.20 -0.34 -0.00 11 6 -0.07 0.06 -0.00 -0.07 0.03 0.00 -0.01 -0.04 -0.00 12 6 -0.08 0.07 -0.00 0.05 0.02 0.00 0.04 -0.05 0.00 13 6 0.04 -0.11 -0.00 -0.04 -0.13 0.00 -0.01 0.06 -0.00 14 6 -0.06 0.04 0.00 0.17 -0.01 -0.00 -0.06 0.01 0.00 15 6 0.09 0.04 0.00 -0.17 0.04 0.00 0.05 -0.03 -0.00 16 6 -0.02 -0.09 0.00 -0.01 -0.10 0.00 0.01 0.05 0.00 17 6 -0.09 0.06 -0.00 0.16 -0.01 -0.00 -0.05 -0.00 0.00 18 6 0.09 0.02 -0.00 -0.17 0.05 -0.00 0.06 -0.02 -0.00 19 1 -0.12 -0.04 0.00 0.39 0.24 -0.00 -0.12 -0.08 0.00 20 1 0.05 -0.08 0.00 -0.12 0.27 0.00 0.04 -0.09 -0.00 21 7 -0.01 -0.01 0.00 -0.00 -0.07 -0.00 0.02 0.04 -0.00 22 8 -0.00 0.01 -0.00 -0.02 0.05 0.00 0.01 -0.02 0.00 23 8 0.02 0.01 0.00 0.02 0.03 0.00 -0.02 -0.02 0.00 24 1 -0.14 -0.03 -0.00 0.32 0.22 -0.00 -0.07 -0.07 0.00 25 1 -0.03 0.01 -0.00 -0.21 0.36 -0.00 0.10 -0.14 0.00 26 1 0.48 -0.31 0.00 0.12 -0.04 0.00 -0.24 0.15 0.00 27 1 0.49 -0.33 0.00 0.14 -0.11 0.00 -0.23 0.12 0.00 28 1 0.08 0.01 0.00 -0.12 -0.08 -0.00 -0.24 -0.19 -0.00 29 1 0.12 -0.14 0.00 0.06 -0.12 -0.00 0.15 -0.29 -0.00 30 1 -0.01 0.04 -0.00 0.01 0.02 -0.00 0.02 0.05 -0.00 31 1 0.01 -0.02 -0.01 -0.03 -0.05 -0.05 -0.10 -0.11 -0.11 32 1 0.01 -0.02 0.01 -0.03 -0.05 0.05 -0.10 -0.11 0.11 67 68 69 A' A" A' Frequencies -- 1474.9917 1489.2680 1499.4101 Red. masses -- 1.1843 1.0448 1.0675 Frc consts -- 1.5181 1.3653 1.4141 IR Inten -- 15.9290 12.2594 49.8026 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.00 -0.00 0.00 -0.06 0.05 0.02 -0.00 2 8 0.03 -0.03 -0.00 -0.00 0.00 -0.01 0.02 0.01 -0.00 3 6 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 4 6 -0.03 0.03 0.00 -0.00 -0.00 0.00 0.02 -0.01 0.00 5 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 7 6 0.00 0.02 0.00 -0.00 -0.00 0.00 0.02 0.00 0.00 8 6 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 9 1 0.13 0.03 -0.00 -0.00 -0.00 -0.02 0.08 0.03 -0.00 10 1 0.09 -0.06 0.00 -0.00 -0.00 0.00 -0.01 0.03 0.00 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -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 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 21 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 22 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 23 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 25 1 -0.01 0.01 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 0.01 -0.01 -0.00 27 1 -0.03 0.01 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 28 1 0.07 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 29 1 0.07 -0.08 -0.00 -0.00 -0.00 -0.00 -0.03 0.05 -0.00 30 1 -0.02 0.54 0.00 0.00 -0.00 0.72 -0.01 0.44 0.00 31 1 -0.26 0.46 0.20 0.47 -0.12 0.07 -0.40 -0.33 -0.35 32 1 -0.26 0.46 -0.20 -0.47 0.12 0.07 -0.40 -0.33 0.35 70 71 72 A' A' A' Frequencies -- 1511.9046 1525.7741 1544.2844 Red. masses -- 9.8910 2.2729 2.3846 Frc consts -- 13.3211 3.1175 3.3506 IR Inten -- 417.3206 9.7011 213.3537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.00 2 8 0.01 0.00 0.00 0.01 -0.00 0.00 -0.04 0.02 -0.00 3 6 -0.02 -0.02 0.00 -0.04 0.01 0.00 0.16 -0.05 -0.00 4 6 0.01 -0.00 -0.00 0.01 -0.02 -0.00 -0.07 0.12 0.00 5 6 -0.01 0.01 0.00 0.03 0.02 -0.00 -0.10 -0.08 -0.00 6 6 0.01 -0.02 -0.00 -0.02 -0.00 -0.00 0.15 -0.01 -0.00 7 6 0.03 -0.02 0.00 0.02 -0.02 -0.00 -0.06 0.09 0.00 8 6 0.00 0.02 -0.00 0.02 0.02 -0.00 -0.10 -0.06 0.00 9 1 -0.04 0.01 -0.00 -0.09 -0.01 0.00 0.43 0.08 -0.00 10 1 -0.08 0.07 -0.00 -0.09 0.08 -0.00 0.34 -0.26 0.00 11 6 -0.06 0.05 0.00 -0.01 0.02 -0.00 -0.03 -0.01 0.00 12 6 0.02 0.01 0.00 -0.02 -0.02 -0.00 -0.03 0.02 -0.00 13 6 -0.02 -0.21 0.00 0.14 -0.00 -0.00 0.04 -0.01 -0.00 14 6 0.01 0.13 0.00 -0.06 0.09 0.00 -0.00 0.02 -0.00 15 6 -0.16 -0.07 -0.00 -0.11 -0.08 -0.00 -0.04 -0.01 -0.00 16 6 0.04 0.01 0.00 0.13 -0.01 0.00 0.03 -0.01 0.00 17 6 0.07 -0.05 -0.00 -0.10 0.12 0.00 -0.02 0.03 0.00 18 6 -0.01 0.08 -0.00 -0.07 -0.08 -0.00 -0.01 -0.02 0.00 19 1 0.03 0.10 0.00 0.46 0.06 0.00 0.11 0.02 -0.00 20 1 -0.06 0.09 -0.00 0.36 -0.29 -0.00 0.08 -0.06 -0.00 21 7 0.14 0.62 -0.00 -0.00 -0.04 0.00 0.00 0.00 -0.00 22 8 0.07 -0.27 0.00 -0.01 0.03 0.00 -0.00 0.00 -0.00 23 8 -0.18 -0.23 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 0.37 0.12 0.00 0.40 0.08 -0.00 0.10 0.03 0.00 25 1 0.22 -0.03 -0.00 0.39 -0.29 0.00 0.07 -0.04 0.00 26 1 0.14 -0.07 -0.00 -0.09 0.02 0.00 -0.00 0.00 0.00 27 1 0.19 -0.12 -0.00 0.01 0.01 -0.00 -0.08 0.02 -0.00 28 1 -0.01 0.01 -0.00 -0.10 -0.02 0.00 0.44 0.07 -0.00 29 1 -0.04 0.05 0.00 -0.07 0.05 -0.00 0.34 -0.25 -0.00 30 1 -0.00 0.04 -0.00 -0.00 0.04 -0.00 -0.00 -0.13 0.00 31 1 -0.02 0.02 0.01 -0.02 0.04 0.02 0.05 -0.15 -0.08 32 1 -0.02 0.02 -0.01 -0.02 0.04 -0.02 0.05 -0.15 0.08 73 74 75 A' A' A' Frequencies -- 1595.2772 1612.9852 1616.5271 Red. masses -- 5.4871 5.7642 5.5805 Frc consts -- 8.2274 8.8360 8.5919 IR Inten -- 304.6720 283.7136 773.1527 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 2 8 -0.02 -0.03 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 3 6 0.12 0.31 -0.00 0.01 0.12 0.00 0.04 -0.07 0.00 4 6 -0.05 -0.17 0.00 0.06 -0.10 0.00 -0.11 0.08 -0.00 5 6 0.20 0.13 -0.00 -0.02 0.06 0.00 0.09 -0.03 -0.00 6 6 -0.10 -0.23 0.00 0.03 -0.14 -0.00 -0.05 0.08 -0.00 7 6 -0.03 0.18 -0.00 -0.07 0.11 0.00 0.09 -0.08 0.00 8 6 -0.15 -0.18 0.00 -0.00 -0.07 -0.00 -0.07 0.03 0.00 9 1 0.36 -0.05 0.00 0.07 -0.06 -0.00 0.06 0.07 0.00 10 1 0.28 -0.10 0.00 0.17 -0.10 0.00 -0.13 0.13 -0.00 11 6 0.09 -0.06 0.00 -0.09 0.10 -0.00 0.04 -0.05 -0.00 12 6 -0.10 0.09 -0.00 0.08 -0.05 0.00 -0.06 0.07 -0.00 13 6 0.06 0.00 -0.00 -0.13 -0.16 0.00 0.10 -0.18 -0.00 14 6 -0.03 -0.01 0.00 0.05 0.10 0.00 -0.22 0.19 0.00 15 6 0.06 0.04 -0.00 -0.19 -0.16 0.00 0.13 -0.10 0.00 16 6 -0.03 -0.08 0.00 0.10 0.31 -0.00 -0.03 0.23 -0.00 17 6 0.04 0.02 0.00 -0.07 -0.14 -0.00 0.20 -0.21 -0.00 18 6 -0.09 -0.02 0.00 0.22 0.11 -0.00 -0.15 0.09 -0.00 19 1 0.17 0.06 -0.00 -0.46 -0.10 -0.00 0.11 0.18 0.00 20 1 0.02 0.06 -0.00 -0.15 -0.10 0.00 -0.27 0.22 0.00 21 7 -0.02 0.05 0.00 0.01 -0.14 -0.00 -0.07 -0.07 0.00 22 8 0.01 -0.02 -0.00 -0.01 0.06 0.00 0.01 -0.00 -0.00 23 8 0.00 -0.00 -0.00 0.00 0.03 0.00 0.03 0.04 -0.00 24 1 -0.08 0.00 0.00 0.29 -0.02 -0.00 -0.06 -0.18 -0.00 25 1 -0.02 -0.02 0.00 0.15 0.02 -0.00 0.32 -0.30 -0.00 26 1 0.25 -0.14 -0.00 -0.02 0.01 0.00 0.22 -0.11 -0.00 27 1 -0.04 0.02 -0.00 0.31 -0.17 0.00 -0.14 0.07 0.00 28 1 -0.44 -0.05 0.00 -0.01 0.07 -0.00 -0.12 -0.10 0.00 29 1 -0.18 -0.06 0.00 -0.13 0.08 -0.00 0.11 -0.13 0.00 30 1 0.02 -0.10 -0.00 0.01 -0.02 -0.00 -0.01 -0.01 0.00 31 1 0.01 -0.02 -0.02 -0.01 0.03 0.02 0.01 -0.05 -0.03 32 1 0.01 -0.02 0.02 -0.01 0.03 -0.02 0.01 -0.05 0.03 76 77 78 A' A' A' Frequencies -- 1642.4594 1670.2452 3020.6186 Red. masses -- 5.5489 4.7945 1.0330 Frc consts -- 8.8196 7.8805 5.5531 IR Inten -- 56.9692 53.8170 99.8288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.01 0.05 0.00 2 8 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.13 -0.06 -0.00 0.07 0.01 -0.00 0.00 -0.00 -0.00 4 6 -0.24 0.13 0.00 -0.07 0.02 -0.00 -0.00 0.00 0.00 5 6 0.26 -0.01 -0.00 0.08 0.03 0.00 0.00 0.00 -0.00 6 6 -0.16 0.08 0.00 0.00 -0.08 -0.00 -0.00 0.00 0.00 7 6 0.21 -0.14 0.00 0.07 -0.01 0.00 0.00 -0.00 0.00 8 6 -0.21 0.02 -0.00 -0.10 -0.02 -0.00 0.00 -0.00 -0.00 9 1 0.21 0.15 0.00 0.13 0.05 -0.00 -0.01 0.02 -0.00 10 1 -0.24 0.27 -0.00 -0.03 0.09 -0.00 -0.00 0.00 0.00 11 6 0.04 -0.03 0.00 -0.23 0.28 -0.00 0.00 -0.00 -0.00 12 6 0.02 0.01 -0.00 0.22 -0.28 0.00 -0.00 0.00 -0.00 13 6 -0.12 0.01 -0.00 0.02 0.09 0.00 0.00 -0.00 0.00 14 6 0.14 -0.06 0.00 -0.09 0.01 -0.00 -0.00 0.00 -0.00 15 6 -0.14 -0.01 -0.00 0.12 0.03 0.00 0.00 0.00 -0.00 16 6 0.06 0.00 0.00 -0.06 -0.03 -0.00 -0.00 0.00 0.00 17 6 -0.12 0.05 0.00 0.07 -0.01 -0.00 0.00 -0.00 0.00 18 6 0.16 0.01 0.00 -0.09 -0.03 -0.00 -0.00 -0.00 0.00 19 1 -0.20 -0.10 0.00 0.05 0.00 0.00 0.00 0.00 -0.00 20 1 0.07 -0.13 -0.00 -0.01 0.07 0.00 0.00 0.00 -0.00 21 7 0.02 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 22 8 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 23 8 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 1 0.14 0.09 0.00 -0.12 -0.06 -0.00 0.00 -0.00 0.00 25 1 -0.12 0.17 -0.00 0.03 -0.11 -0.00 -0.00 -0.00 0.00 26 1 0.05 -0.01 -0.00 -0.51 0.19 0.00 0.00 0.00 -0.00 27 1 -0.05 0.03 -0.00 0.50 -0.20 0.00 0.00 0.00 -0.00 28 1 -0.31 -0.18 0.00 -0.03 0.00 -0.00 0.00 -0.00 -0.00 29 1 0.17 -0.27 0.00 0.02 -0.07 0.00 0.00 0.00 0.00 30 1 -0.01 -0.05 0.00 0.00 -0.02 0.00 0.33 0.03 0.00 31 1 0.03 -0.07 -0.04 0.01 -0.02 -0.01 -0.20 -0.31 0.55 32 1 0.03 -0.07 0.04 0.01 -0.02 0.01 -0.20 -0.31 -0.55 79 80 81 A" A' A' Frequencies -- 3084.2603 3142.3661 3142.5045 Red. masses -- 1.1071 1.0899 1.1008 Frc consts -- 6.2049 6.3407 6.4052 IR Inten -- 35.5872 1.9331 23.2813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.10 -0.02 -0.00 0.00 -0.09 -0.02 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 -0.01 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 0.01 -0.03 -0.00 10 1 -0.00 0.00 0.00 -0.02 -0.02 -0.00 0.01 0.01 0.00 11 6 0.00 -0.00 0.00 -0.04 -0.06 -0.00 0.01 0.01 -0.00 12 6 -0.00 0.00 -0.00 0.02 0.04 0.00 -0.00 -0.01 -0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -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 0.01 -0.00 0.00 -0.00 0.00 19 1 0.00 -0.00 -0.00 0.03 -0.10 0.00 -0.01 0.02 -0.00 20 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 21 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 23 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 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 0.01 0.01 -0.00 -0.00 -0.00 0.00 26 1 0.00 0.00 -0.00 -0.27 -0.40 0.00 0.05 0.07 0.00 27 1 0.00 0.00 -0.00 0.48 0.69 0.00 -0.09 -0.12 0.00 28 1 0.00 -0.00 0.00 -0.02 0.08 0.00 0.00 -0.01 -0.00 29 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 30 1 0.00 0.00 -0.02 0.16 0.01 0.00 0.93 0.08 0.00 31 1 -0.23 -0.34 0.57 0.01 0.02 -0.03 0.05 0.10 -0.18 32 1 0.23 0.34 0.57 0.01 0.02 0.03 0.05 0.10 0.18 82 83 84 A' A' A' Frequencies -- 3153.7222 3165.3439 3177.1658 Red. masses -- 1.0856 1.0894 1.0876 Frc consts -- 6.3616 6.4308 6.4683 IR Inten -- 31.3457 10.5547 4.9798 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 0.03 0.04 -0.00 5 6 -0.00 0.01 -0.00 0.00 0.00 0.00 0.01 -0.06 -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 -0.06 -0.06 0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 9 1 -0.00 0.00 0.00 0.04 -0.15 -0.00 -0.00 0.01 0.00 10 1 -0.03 -0.03 0.00 0.66 0.73 -0.00 0.04 0.04 -0.00 11 6 -0.02 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.04 -0.06 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.03 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 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.02 -0.06 -0.00 0.00 -0.01 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 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 23 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.02 0.05 0.00 25 1 -0.04 -0.04 0.00 -0.00 -0.00 -0.00 -0.26 -0.29 -0.00 26 1 0.47 0.70 0.00 0.01 0.02 0.00 0.07 0.11 -0.00 27 1 0.28 0.41 -0.00 0.03 0.03 0.00 0.00 0.01 -0.00 28 1 0.04 -0.15 0.00 0.01 -0.03 0.00 -0.19 0.66 0.00 29 1 0.03 0.03 0.00 0.04 0.04 0.00 -0.40 -0.43 0.00 30 1 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 31 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 -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 85 86 87 A' A' A' Frequencies -- 3177.8944 3191.6121 3193.2352 Red. masses -- 1.0896 1.0942 1.0889 Frc consts -- 6.4831 6.5670 6.5416 IR Inten -- 8.7656 15.4237 6.0543 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 0.01 0.02 0.00 -0.05 -0.05 0.00 0.00 0.00 -0.00 5 6 0.01 -0.02 -0.00 0.02 -0.05 -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 0.01 0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 10 1 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 12 6 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 14 6 -0.05 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 -0.00 0.01 -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 0.01 0.01 -0.00 18 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.08 -0.00 19 1 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.28 0.92 0.00 20 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.15 -0.16 0.00 21 7 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 24 1 0.04 -0.12 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 25 1 0.60 0.68 0.00 0.01 0.01 0.00 0.01 0.01 -0.00 26 1 0.07 0.09 -0.00 0.05 0.07 -0.00 -0.00 0.00 0.00 27 1 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.07 0.10 0.00 28 1 -0.07 0.27 0.00 -0.18 0.62 -0.00 0.00 -0.01 0.00 29 1 -0.18 -0.19 -0.00 0.52 0.55 -0.00 -0.01 -0.01 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 88 89 90 A' A' A' Frequencies -- 3209.8097 3221.5511 3222.4318 Red. masses -- 1.0914 1.0928 1.0926 Frc consts -- 6.6250 6.6823 6.6846 IR Inten -- 16.3528 0.5434 0.6040 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 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 6 0.02 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 1 -0.27 0.95 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 0.11 0.11 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 15 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.03 -0.08 -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 -0.06 -0.06 -0.00 0.00 0.01 0.00 18 6 0.00 -0.00 -0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 19 1 -0.00 0.00 0.00 -0.06 0.20 0.00 0.01 -0.04 -0.00 20 1 -0.00 -0.00 0.00 0.65 0.71 0.00 -0.06 -0.06 -0.00 21 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 22 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 23 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 1 -0.00 0.00 -0.00 -0.03 0.09 -0.00 -0.31 0.93 0.00 25 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.09 0.10 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 0.01 0.01 0.00 -0.00 -0.00 -0.00 28 1 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 1 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 1 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.01 0.01 0.02 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 7 and mass 14.00307 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 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 Molecular mass: 255.08954 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 863.444090 18246.650725 19098.589372 X 0.943891 0.330257 0.000000 Y -0.330257 0.943891 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10031 0.00475 0.00454 Rotational constants (GHZ): 2.09017 0.09891 0.09450 Zero-point vibrational energy 652662.6 (Joules/Mol) 155.99011 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.58 45.54 69.95 77.37 88.44 (Kelvin) 156.07 212.61 216.73 261.79 268.84 351.93 357.18 436.17 453.15 538.74 569.87 604.33 616.39 654.40 698.79 713.32 778.70 779.48 814.60 927.94 938.07 980.61 1018.19 1063.49 1113.02 1116.34 1175.92 1198.34 1203.58 1209.06 1241.22 1245.53 1279.37 1301.44 1376.13 1402.45 1418.62 1424.74 1436.99 1471.81 1474.79 1498.33 1610.67 1632.47 1640.41 1682.79 1718.35 1732.13 1737.84 1751.42 1802.84 1836.17 1865.80 1905.49 1919.73 1925.70 1938.84 1955.21 1986.94 2081.00 2099.81 2122.18 2142.72 2157.32 2175.29 2195.25 2221.88 2295.25 2320.73 2325.82 2363.13 2403.11 4346.00 4437.56 4521.16 4521.36 4537.50 4554.22 4571.23 4572.28 4592.02 4594.35 4618.20 4635.09 4636.36 Zero-point correction= 0.248586 (Hartree/Particle) Thermal correction to Energy= 0.265036 Thermal correction to Enthalpy= 0.265980 Thermal correction to Gibbs Free Energy= 0.201964 Sum of electronic and zero-point Energies= -859.754560 Sum of electronic and thermal Energies= -859.738110 Sum of electronic and thermal Enthalpies= -859.737166 Sum of electronic and thermal Free Energies= -859.801182 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 166.312 62.445 134.732 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.509 Rotational 0.889 2.981 34.064 Vibrational 164.535 56.484 58.159 Vibration 1 0.593 1.985 6.514 Vibration 2 0.594 1.983 5.723 Vibration 3 0.595 1.978 4.873 Vibration 4 0.596 1.976 4.674 Vibration 5 0.597 1.973 4.409 Vibration 6 0.606 1.942 3.296 Vibration 7 0.617 1.905 2.701 Vibration 8 0.618 1.902 2.664 Vibration 9 0.630 1.864 2.308 Vibration 10 0.632 1.858 2.259 Vibration 11 0.660 1.772 1.769 Vibration 12 0.662 1.766 1.743 Vibration 13 0.695 1.668 1.399 Vibration 14 0.702 1.645 1.336 Vibration 15 0.746 1.525 1.062 Vibration 16 0.763 1.479 0.977 Vibration 17 0.783 1.427 0.892 Vibration 18 0.790 1.408 0.864 Vibration 19 0.813 1.350 0.781 Vibration 20 0.842 1.282 0.695 Vibration 21 0.851 1.259 0.669 Vibration 22 0.896 1.159 0.563 Vibration 23 0.897 1.158 0.561 Vibration 24 0.922 1.104 0.512 Q Log10(Q) Ln(Q) Total Bot 0.126767D-92 -92.896993 -213.903232 Total V=0 0.278330D+22 21.444560 49.377924 Vib (Bot) 0.127485-107 -107.894541 -248.436362 Vib (Bot) 1 0.974606D+01 0.988829 2.276863 Vib (Bot) 2 0.654121D+01 0.815658 1.878122 Vib (Bot) 3 0.425255D+01 0.628649 1.447519 Vib (Bot) 4 0.384290D+01 0.584659 1.346227 Vib (Bot) 5 0.335885D+01 0.526191 1.211599 Vib (Bot) 6 0.188873D+01 0.276169 0.635904 Vib (Bot) 7 0.137309D+01 0.137698 0.317061 Vib (Bot) 8 0.134582D+01 0.128988 0.297006 Vib (Bot) 9 0.110313D+01 0.042625 0.098148 Vib (Bot) 10 0.107231D+01 0.030319 0.069813 Vib (Bot) 11 0.799938D+00 -0.096944 -0.223221 Vib (Bot) 12 0.786833D+00 -0.104117 -0.239739 Vib (Bot) 13 0.626217D+00 -0.203275 -0.468058 Vib (Bot) 14 0.598636D+00 -0.222837 -0.513102 Vib (Bot) 15 0.484731D+00 -0.314499 -0.724162 Vib (Bot) 16 0.451286D+00 -0.345549 -0.795655 Vib (Bot) 17 0.418033D+00 -0.378789 -0.872195 Vib (Bot) 18 0.407208D+00 -0.390183 -0.898430 Vib (Bot) 19 0.375555D+00 -0.425326 -0.979350 Vib (Bot) 20 0.342673D+00 -0.465120 -1.070979 Vib (Bot) 21 0.332744D+00 -0.477890 -1.100383 Vib (Bot) 22 0.292395D+00 -0.534030 -1.229649 Vib (Bot) 23 0.291952D+00 -0.534688 -1.231165 Vib (Bot) 24 0.272861D+00 -0.564059 -1.298794 Vib (V=0) 0.279906D+07 6.447012 14.844794 Vib (V=0) 1 0.102589D+02 1.011100 2.328143 Vib (V=0) 2 0.706029D+01 0.848823 1.954486 Vib (V=0) 3 0.478184D+01 0.679595 1.564826 Vib (V=0) 4 0.437529D+01 0.641007 1.475973 Vib (V=0) 5 0.389586D+01 0.590604 1.359915 Vib (V=0) 6 0.245379D+01 0.389837 0.897634 Vib (V=0) 7 0.196129D+01 0.292542 0.673602 Vib (V=0) 8 0.193570D+01 0.286839 0.660470 Vib (V=0) 9 0.171115D+01 0.233288 0.537167 Vib (V=0) 10 0.168315D+01 0.226123 0.520667 Vib (V=0) 11 0.144335D+01 0.159370 0.366964 Vib (V=0) 12 0.143226D+01 0.156022 0.359253 Vib (V=0) 13 0.130134D+01 0.114391 0.263396 Vib (V=0) 14 0.127998D+01 0.107202 0.246842 Vib (V=0) 15 0.119639D+01 0.077874 0.179312 Vib (V=0) 16 0.117354D+01 0.069499 0.160026 Vib (V=0) 17 0.115173D+01 0.061351 0.141265 Vib (V=0) 18 0.114484D+01 0.058745 0.135265 Vib (V=0) 19 0.112533D+01 0.051281 0.118079 Vib (V=0) 20 0.110616D+01 0.043816 0.100891 Vib (V=0) 21 0.110060D+01 0.041629 0.095854 Vib (V=0) 22 0.107922D+01 0.033110 0.076238 Vib (V=0) 23 0.107900D+01 0.033020 0.076031 Vib (V=0) 24 0.106961D+01 0.029225 0.067292 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.160137D+09 8.204493 18.891543 Rotational 0.620948D+07 6.793055 15.641587 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001311 -0.000000000 0.000128629 2 8 -0.000005329 0.000000000 -0.000081568 3 6 0.000056010 -0.000000000 0.000025711 4 6 -0.000039236 0.000000000 0.000021691 5 6 -0.000027238 -0.000000000 0.000108505 6 6 -0.000021151 -0.000000000 -0.000032314 7 6 0.000087577 0.000000000 -0.000026080 8 6 -0.000045127 -0.000000000 -0.000085065 9 1 0.000008967 -0.000000000 -0.000004824 10 1 -0.000012627 -0.000000000 -0.000011079 11 6 0.000107660 0.000000000 -0.000027548 12 6 -0.000109495 0.000000000 0.000028671 13 6 0.000079719 0.000000000 0.000081281 14 6 -0.000113290 0.000000000 0.000031375 15 6 0.000153896 0.000000000 0.000152959 16 6 -0.000498679 -0.000000000 -0.000310436 17 6 0.000205664 -0.000000000 0.000053096 18 6 0.000022716 0.000000000 -0.000104833 19 1 0.000021847 -0.000000000 0.000013196 20 1 -0.000012131 0.000000000 -0.000048280 21 7 0.000386106 0.000000000 0.000256236 22 8 -0.000048760 -0.000000000 -0.000151819 23 8 -0.000162824 0.000000000 0.000022624 24 1 -0.000054625 0.000000000 0.000012267 25 1 0.000026105 -0.000000000 0.000011929 26 1 0.000017541 0.000000000 0.000029183 27 1 -0.000015565 -0.000000000 -0.000023776 28 1 -0.000005002 -0.000000000 0.000005137 29 1 -0.000007638 0.000000000 0.000024135 30 1 0.000002286 0.000000000 -0.000034697 31 1 0.000000657 -0.000018781 -0.000032152 32 1 0.000000657 0.000018781 -0.000032152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498679 RMS 0.000093690 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000216213 RMS 0.000045160 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 --- 0.00181 0.00273 0.00329 0.00434 0.01307 Eigenvalues --- 0.01464 0.01622 0.01687 0.01732 0.01748 Eigenvalues --- 0.01890 0.01979 0.02079 0.02093 0.02169 Eigenvalues --- 0.02182 0.02295 0.02378 0.02446 0.02596 Eigenvalues --- 0.02662 0.02761 0.02768 0.02794 0.02868 Eigenvalues --- 0.03156 0.08535 0.08589 0.10887 0.10970 Eigenvalues --- 0.11151 0.11454 0.11665 0.11688 0.11878 Eigenvalues --- 0.12099 0.12676 0.12761 0.12823 0.13747 Eigenvalues --- 0.16560 0.17131 0.17393 0.18177 0.18328 Eigenvalues --- 0.18691 0.18904 0.19417 0.19913 0.19944 Eigenvalues --- 0.21494 0.22317 0.22749 0.23230 0.24411 Eigenvalues --- 0.27406 0.28948 0.31408 0.32340 0.32783 Eigenvalues --- 0.32923 0.33824 0.33976 0.34286 0.35163 Eigenvalues --- 0.35324 0.35469 0.35650 0.35737 0.36005 Eigenvalues --- 0.36257 0.36482 0.36660 0.36883 0.37448 Eigenvalues --- 0.39320 0.40073 0.40981 0.41484 0.43848 Eigenvalues --- 0.44071 0.44916 0.45263 0.45813 0.49339 Eigenvalues --- 0.51086 0.52903 0.53085 0.56090 0.72402 Angle between quadratic step and forces= 22.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026782 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 5.06D-08 for atom 32. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69863 -0.00004 0.00000 -0.00031 -0.00031 2.69833 R2 2.05420 0.00001 0.00000 0.00004 0.00004 2.05424 R3 2.06490 -0.00001 0.00000 0.00002 0.00002 2.06492 R4 2.06490 -0.00001 0.00000 0.00002 0.00002 2.06492 R5 2.56505 0.00003 0.00000 0.00016 0.00016 2.56521 R6 2.65136 0.00008 0.00000 0.00013 0.00013 2.65149 R7 2.63634 0.00002 0.00000 -0.00002 -0.00002 2.63633 R8 2.60430 0.00003 0.00000 0.00008 0.00008 2.60437 R9 2.04648 0.00002 0.00000 0.00004 0.00004 2.04652 R10 2.66301 0.00008 0.00000 0.00017 0.00017 2.66319 R11 2.04597 0.00001 0.00000 -0.00000 -0.00000 2.04597 R12 2.64650 0.00006 0.00000 0.00007 0.00007 2.64657 R13 2.75133 0.00002 0.00000 0.00018 0.00018 2.75151 R14 2.62700 0.00004 0.00000 0.00014 0.00014 2.62714 R15 2.04931 -0.00001 0.00000 -0.00003 -0.00003 2.04928 R16 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R17 2.54649 0.00005 0.00000 0.00004 0.00004 2.54653 R18 2.05212 0.00000 0.00000 -0.00002 -0.00002 2.05210 R19 2.75167 0.00002 0.00000 0.00024 0.00024 2.75191 R20 2.05065 0.00000 0.00000 -0.00002 -0.00002 2.05063 R21 2.66104 0.00005 0.00000 0.00002 0.00002 2.66106 R22 2.66370 0.00009 0.00000 0.00016 0.00016 2.66386 R23 2.61235 -0.00001 0.00000 0.00016 0.00016 2.61251 R24 2.04741 -0.00002 0.00000 -0.00007 -0.00007 2.04734 R25 2.62967 -0.00003 0.00000 -0.00028 -0.00028 2.62940 R26 2.04129 0.00001 0.00000 -0.00000 -0.00000 2.04128 R27 2.63600 -0.00002 0.00000 -0.00022 -0.00022 2.63577 R28 2.74829 0.00022 0.00000 0.00141 0.00141 2.74970 R29 2.60756 -0.00002 0.00000 0.00011 0.00011 2.60767 R30 2.04137 0.00001 0.00000 -0.00001 -0.00001 2.04136 R31 2.04411 -0.00001 0.00000 -0.00005 -0.00005 2.04407 R32 2.32789 -0.00015 0.00000 -0.00036 -0.00036 2.32753 R33 2.32815 -0.00015 0.00000 -0.00035 -0.00035 2.32780 A1 1.84551 0.00004 0.00000 0.00028 0.00028 1.84579 A2 1.93828 0.00003 0.00000 0.00028 0.00028 1.93856 A3 1.93828 0.00003 0.00000 0.00028 0.00028 1.93856 A4 1.91205 -0.00003 0.00000 -0.00022 -0.00022 1.91183 A5 1.91205 -0.00003 0.00000 -0.00022 -0.00022 1.91183 A6 1.91635 -0.00004 0.00000 -0.00039 -0.00039 1.91596 A7 2.06895 0.00000 0.00000 0.00005 0.00005 2.06900 A8 2.02144 0.00002 0.00000 0.00002 0.00002 2.02146 A9 2.17770 -0.00007 0.00000 -0.00025 -0.00025 2.17745 A10 2.08404 0.00005 0.00000 0.00024 0.00024 2.08428 A11 2.10257 -0.00002 0.00000 -0.00009 -0.00009 2.10249 A12 2.07023 0.00003 0.00000 0.00018 0.00018 2.07040 A13 2.11039 -0.00001 0.00000 -0.00009 -0.00009 2.11030 A14 2.11692 -0.00004 0.00000 -0.00015 -0.00015 2.11676 A15 2.06825 0.00002 0.00000 0.00006 0.00006 2.06831 A16 2.09802 0.00002 0.00000 0.00009 0.00009 2.09811 A17 2.04610 0.00005 0.00000 0.00022 0.00022 2.04631 A18 2.16093 -0.00004 0.00000 -0.00016 -0.00016 2.16077 A19 2.07616 -0.00001 0.00000 -0.00005 -0.00005 2.07610 A20 2.13264 -0.00002 0.00000 -0.00010 -0.00010 2.13254 A21 2.07853 0.00003 0.00000 0.00015 0.00015 2.07868 A22 2.07201 -0.00001 0.00000 -0.00005 -0.00005 2.07196 A23 2.08410 -0.00002 0.00000 -0.00012 -0.00012 2.08398 A24 2.11489 0.00002 0.00000 0.00010 0.00010 2.11499 A25 2.08420 0.00000 0.00000 0.00001 0.00001 2.08421 A26 2.22205 -0.00005 0.00000 -0.00024 -0.00024 2.22181 A27 1.99079 -0.00001 0.00000 -0.00010 -0.00010 1.99069 A28 2.07034 0.00005 0.00000 0.00034 0.00034 2.07068 A29 2.20569 -0.00004 0.00000 -0.00013 -0.00013 2.20556 A30 2.07888 0.00005 0.00000 0.00033 0.00033 2.07921 A31 1.99861 -0.00002 0.00000 -0.00020 -0.00020 1.99842 A32 2.06986 -0.00005 0.00000 -0.00025 -0.00025 2.06962 A33 2.15963 -0.00005 0.00000 -0.00024 -0.00024 2.15939 A34 2.05369 0.00010 0.00000 0.00049 0.00049 2.05418 A35 2.12394 -0.00006 0.00000 -0.00023 -0.00023 2.12371 A36 2.07937 0.00005 0.00000 0.00023 0.00023 2.07960 A37 2.07988 0.00001 0.00000 0.00000 0.00000 2.07988 A38 2.07548 -0.00010 0.00000 -0.00055 -0.00055 2.07493 A39 2.11540 -0.00001 0.00000 -0.00011 -0.00011 2.11530 A40 2.09230 0.00010 0.00000 0.00066 0.00066 2.09296 A41 2.11375 0.00021 0.00000 0.00110 0.00110 2.11485 A42 2.08527 -0.00011 0.00000 -0.00056 -0.00056 2.08470 A43 2.08417 -0.00010 0.00000 -0.00054 -0.00054 2.08363 A44 2.08276 -0.00011 0.00000 -0.00061 -0.00061 2.08215 A45 2.08819 0.00011 0.00000 0.00067 0.00067 2.08886 A46 2.11224 0.00000 0.00000 -0.00006 -0.00006 2.11218 A47 2.11675 -0.00005 0.00000 -0.00020 -0.00020 2.11655 A48 2.09903 0.00005 0.00000 0.00018 0.00018 2.09921 A49 2.06741 0.00000 0.00000 0.00001 0.00001 2.06742 A50 2.06492 -0.00004 0.00000 -0.00018 -0.00018 2.06473 A51 2.06459 -0.00005 0.00000 -0.00023 -0.00023 2.06436 A52 2.15368 0.00009 0.00000 0.00042 0.00042 2.15410 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06891 0.00000 0.00000 0.00005 0.00005 -1.06885 D3 1.06891 -0.00000 0.00000 -0.00005 -0.00005 1.06885 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D41 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D43 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D44 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D45 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D54 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D57 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D59 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D60 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D61 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D62 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D64 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D65 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D69 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001316 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-7.389909D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4281 -DE/DX = 0.0 ! ! R2 R(1,30) 1.087 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3574 -DE/DX = 0.0 ! ! R6 R(3,4) 1.403 -DE/DX = 0.0001 ! ! R7 R(3,8) 1.3951 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3781 -DE/DX = 0.0 ! ! R9 R(4,29) 1.083 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4092 -DE/DX = 0.0001 ! ! R11 R(5,28) 1.0827 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4005 -DE/DX = 0.0001 ! ! R13 R(6,11) 1.4559 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3901 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0844 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0805 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3475 -DE/DX = 0.0001 ! ! R18 R(11,27) 1.0859 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4561 -DE/DX = 0.0 ! ! R20 R(12,26) 1.0852 -DE/DX = 0.0 ! ! R21 R(13,14) 1.4082 -DE/DX = 0.0 ! ! R22 R(13,18) 1.4096 -DE/DX = 0.0001 ! ! R23 R(14,15) 1.3824 -DE/DX = 0.0 ! ! R24 R(14,25) 1.0834 -DE/DX = 0.0 ! ! R25 R(15,16) 1.3916 -DE/DX = 0.0 ! ! R26 R(15,24) 1.0802 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3949 -DE/DX = 0.0 ! ! R28 R(16,21) 1.4543 -DE/DX = 0.0002 ! ! R29 R(17,18) 1.3799 -DE/DX = 0.0 ! ! R30 R(17,20) 1.0802 -DE/DX = 0.0 ! ! R31 R(18,19) 1.0817 -DE/DX = 0.0 ! ! R32 R(21,22) 1.2319 -DE/DX = -0.0002 ! ! R33 R(21,23) 1.232 -DE/DX = -0.0002 ! ! A1 A(2,1,30) 105.7399 -DE/DX = 0.0 ! ! A2 A(2,1,31) 111.0551 -DE/DX = 0.0 ! ! A3 A(2,1,32) 111.0551 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.5524 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.5524 -DE/DX = 0.0 ! ! A6 A(31,1,32) 109.799 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5422 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.8201 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.773 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 119.4069 -DE/DX = 0.0001 ! ! A11 A(3,4,5) 120.4686 -DE/DX = 0.0 ! ! A12 A(3,4,29) 118.6152 -DE/DX = 0.0 ! ! A13 A(5,4,29) 120.9163 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.2904 -DE/DX = 0.0 ! ! A15 A(4,5,28) 118.5019 -DE/DX = 0.0 ! ! A16 A(6,5,28) 120.2077 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.2326 -DE/DX = 0.0001 ! ! A18 A(5,6,11) 123.8123 -DE/DX = 0.0 ! ! A19 A(7,6,11) 118.955 -DE/DX = 0.0 ! ! A20 A(6,7,8) 122.1915 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.091 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.7175 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.41 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.1741 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.416 -DE/DX = 0.0 ! ! A26 A(6,11,12) 127.3143 -DE/DX = 0.0 ! ! A27 A(6,11,27) 114.0639 -DE/DX = 0.0 ! ! A28 A(12,11,27) 118.6218 -DE/DX = 0.0001 ! ! A29 A(11,12,13) 126.3767 -DE/DX = 0.0 ! ! A30 A(11,12,26) 119.1112 -DE/DX = 0.0001 ! ! A31 A(13,12,26) 114.512 -DE/DX = 0.0 ! ! A32 A(12,13,14) 118.5945 -DE/DX = -0.0001 ! ! A33 A(12,13,18) 123.7375 -DE/DX = 0.0 ! ! A34 A(14,13,18) 117.668 -DE/DX = 0.0001 ! ! A35 A(13,14,15) 121.6928 -DE/DX = -0.0001 ! ! A36 A(13,14,25) 119.1389 -DE/DX = 0.0001 ! ! A37 A(15,14,25) 119.1683 -DE/DX = 0.0 ! ! A38 A(14,15,16) 118.9164 -DE/DX = -0.0001 ! ! A39 A(14,15,24) 121.2037 -DE/DX = 0.0 ! ! A40 A(16,15,24) 119.8799 -DE/DX = 0.0001 ! ! A41 A(15,16,17) 121.1088 -DE/DX = 0.0002 ! ! A42 A(15,16,21) 119.4771 -DE/DX = -0.0001 ! ! A43 A(17,16,21) 119.4141 -DE/DX = -0.0001 ! ! A44 A(16,17,18) 119.3333 -DE/DX = -0.0001 ! ! A45 A(16,17,20) 119.6443 -DE/DX = 0.0001 ! ! A46 A(18,17,20) 121.0223 -DE/DX = 0.0 ! ! A47 A(13,18,17) 121.2806 -DE/DX = -0.0001 ! ! A48 A(13,18,19) 120.2654 -DE/DX = 0.0 ! ! A49 A(17,18,19) 118.4539 -DE/DX = 0.0 ! ! A50 A(16,21,22) 118.311 -DE/DX = 0.0 ! ! A51 A(16,21,23) 118.2922 -DE/DX = -0.0001 ! ! A52 A(22,21,23) 123.3968 -DE/DX = 0.0001 ! ! D1 D(30,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.2439 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 61.2439 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,29) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,28) 180.0 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(29,4,5,28) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D20 D(28,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(28,5,6,11) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,11,27) 180.0 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 180.0 -DE/DX = 0.0 ! ! D29 D(7,6,11,27) 0.0 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) 180.0 -DE/DX = 0.0 ! ! D35 D(6,11,12,26) 0.0 -DE/DX = 0.0 ! ! D36 D(27,11,12,13) 0.0 -DE/DX = 0.0 ! ! D37 D(27,11,12,26) 180.0 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D39 D(11,12,13,18) 0.0 -DE/DX = 0.0 ! ! D40 D(26,12,13,14) 0.0 -DE/DX = 0.0 ! ! D41 D(26,12,13,18) 180.0 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 180.0 -DE/DX = 0.0 ! ! D43 D(12,13,14,25) 0.0 -DE/DX = 0.0 ! ! D44 D(18,13,14,15) 0.0 -DE/DX = 0.0 ! ! D45 D(18,13,14,25) 180.0 -DE/DX = 0.0 ! ! D46 D(12,13,18,17) 180.0 -DE/DX = 0.0 ! ! D47 D(12,13,18,19) 0.0 -DE/DX = 0.0 ! ! D48 D(14,13,18,17) 0.0 -DE/DX = 0.0 ! ! D49 D(14,13,18,19) 180.0 -DE/DX = 0.0 ! ! D50 D(13,14,15,16) 0.0 -DE/DX = 0.0 ! ! D51 D(13,14,15,24) 180.0 -DE/DX = 0.0 ! ! D52 D(25,14,15,16) 180.0 -DE/DX = 0.0 ! ! D53 D(25,14,15,24) 0.0 -DE/DX = 0.0 ! ! D54 D(14,15,16,17) 0.0 -DE/DX = 0.0 ! ! D55 D(14,15,16,21) 180.0 -DE/DX = 0.0 ! ! D56 D(24,15,16,17) 180.0 -DE/DX = 0.0 ! ! D57 D(24,15,16,21) 0.0 -DE/DX = 0.0 ! ! D58 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D59 D(15,16,17,20) 180.0 -DE/DX = 0.0 ! ! D60 D(21,16,17,18) 180.0 -DE/DX = 0.0 ! ! D61 D(21,16,17,20) 0.0 -DE/DX = 0.0 ! ! D62 D(15,16,21,22) 0.0 -DE/DX = 0.0 ! ! D63 D(15,16,21,23) 180.0 -DE/DX = 0.0 ! ! D64 D(17,16,21,22) 180.0 -DE/DX = 0.0 ! ! D65 D(17,16,21,23) 0.0 -DE/DX = 0.0 ! ! D66 D(16,17,18,13) 0.0 -DE/DX = 0.0 ! ! D67 D(16,17,18,19) 180.0 -DE/DX = 0.0 ! ! D68 D(20,17,18,13) 180.0 -DE/DX = 0.0 ! ! D69 D(20,17,18,19) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.407963D+01 0.103694D+02 0.345886D+02 x -0.293844D+01 -0.746878D+01 -0.249132D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.283001D+01 -0.719317D+01 -0.239938D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.349545D+03 0.517972D+02 0.576321D+02 aniso 0.496769D+03 0.736136D+02 0.819061D+02 xx 0.486626D+03 0.721105D+02 0.802337D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.128614D+03 0.190587D+02 0.212056D+02 zx 0.211999D+03 0.314150D+02 0.349540D+02 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.433394D+03 0.642224D+02 0.714570D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 -0.00000000 8 -1.94374877 -0.00000000 -1.87202171 6 -1.26340919 -0.00000000 -4.34519746 6 -3.25829899 -0.00000000 -6.09165242 6 -2.77331952 -0.00000000 -8.65039248 6 -0.27989343 -0.00000000 -9.58552286 6 1.68035179 0.00000000 -7.80749532 6 1.22337111 0.00000000 -5.22054688 1 2.80048206 0.00000000 -3.92353336 1 3.62148707 0.00000000 -8.46451821 6 0.35091557 -0.00000000 -12.26355974 6 -1.26649319 -0.00000000 -14.23043023 6 -0.59186401 -0.00000000 -16.89812311 6 -2.54477321 -0.00000000 -18.70567828 6 -2.04212308 -0.00000000 -21.26921444 6 0.46134742 -0.00000000 -22.07408785 6 2.44869175 0.00000000 -20.34234409 6 1.91834710 0.00000000 -17.78928162 1 3.47988522 0.00000000 -16.47019213 1 4.37548521 0.00000000 -21.01661512 7 1.01651890 -0.00000000 -24.76571797 8 -0.76765610 -0.00000000 -26.26097821 8 3.24719984 0.00000000 -25.43231950 1 -3.55198551 -0.00000000 -22.64295626 1 -4.49114705 -0.00000000 -18.07045748 1 -3.28396820 -0.00000000 -13.86306164 1 2.36662021 0.00000000 -12.64842381 1 -4.35805796 -0.00000000 -9.94445668 1 -5.17910529 -0.00000000 -5.38554848 1 -0.97018339 -0.00000000 1.81066160 1 1.17742862 -1.68938681 -0.15312335 1 1.17742862 1.68938681 -0.15312335 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.407963D+01 0.103694D+02 0.345886D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.407963D+01 0.103694D+02 0.345886D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.349545D+03 0.517972D+02 0.576321D+02 aniso 0.496769D+03 0.736136D+02 0.819061D+02 xx 0.247160D+03 0.366254D+02 0.407512D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.128614D+03 0.190587D+02 0.212056D+02 zx -0.186297D+02 -0.276063D+01 -0.307162D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.672860D+03 0.997075D+02 0.110940D+03 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C15H13N1O3\ESSELMAN\04- Apr-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C15H13O3N trans-Knoevenagel 1 Cs (chloroform)\\0,1\C, 0.,0.,0.\O,0.,0.,1.428055522\C,1.1923972038,0.,2.0766119477\C,1.125764 1155,0.,3.4780661193\C,2.2790602583,0.,4.2324937577\C,3.5507886286,0., 3.6253948388\C,3.5926702416,0.,2.225555632\C,2.4389004131,0.,1.4501013 13\H,2.5234777981,0.,0.3728678046\H,4.5556592774,0.,1.7268736035\C,4.8 030869059,0.,4.3680315921\C,4.9590335499,0.,5.7065199063\C,6.223474978 ,0.,6.428657409\C,6.1955408131,0.,7.8365396637\C,7.3571516496,0.,8.585 9926958\C,8.5829195817,0.,7.927249801\C,8.6523900227,0.,6.534071876\C, 7.4846049694,0.,5.7990193924\H,7.5550515036,0.,4.719617703\H,9.6166885 235,0.,6.0471877975\N,9.812633449,0.,8.70370578\O,9.7276076902,0.,9.93 26356343\O,10.8855616121,0.,8.0981792561\H,7.3265053507,0.,9.66576025\ H,5.2389386677,0.,8.3452216234\H,4.0784233366,0.,6.3406270111\H,5.6897 156631,0.,3.7410216173\H,2.1905587891,0.,5.3115518374\H,0.151530267,0. ,3.950982757\H,-1.0462767939,0.,-0.2948823038\H,0.4905809437,0.8939849 999,-0.3925688777\H,0.4905809437,-0.8939849999,-0.3925688777\\Version= ES64L-G16RevC.01\State=1-A'\HF=-860.0031459\RMSD=3.334e-09\RMSF=9.369e -05\ZeroPoint=0.2485861\Thermal=0.2650356\ETot=-859.7381103\HTot=-859. 7371662\GTot=-859.8011818\Dipole=-2.9384435,0.,-2.8300108\DipoleDeriv= 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I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 5 hours 32 minutes 54.8 seconds. Elapsed time: 0 days 0 hours 20 minutes 55.3 seconds. File lengths (MBytes): RWF= 1002 Int= 0 D2E= 0 Chk= 37 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 4 09:09:40 2025.